Entering Gaussian System, Link 0=/share/apps/g03/g03 Input=Ag10pyrOptVtight.gjf Output=Ag10pyrOptVtight.log Initial command: /share/apps//g03/l1.exe /home/vasiliy.znamenskiy/Ag10/Gau-13508.inp -scrdir=/home/vasiliy.znamenskiy/Ag10/ Entering Link 1 = /share/apps//g03/l1.exe PID= 13509. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision D.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: AM64L-G03RevD.02 1-Mar-2006 19-Sep-2008 ****************************************** %mem=7700MB %nproc=4 Will use up to 4 processors via shared memory. %nosave %chk=Ag10pyr.chk ---------------------------------------------------------------------- #p b3lyp/lanl2dz Opt=(CalcAll,VTight) SCF=Tight Geom=AllCheck Pop=Regu lar nosymm Int=UltraFine Density=Current Freq=Raman ---------------------------------------------------------------------- 1/7=1,10=4,14=-1,18=20,26=3,29=7,38=1/1,3; 2/9=110,15=1,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,74=-5,75=5/1,2,3; 4//1; 5/5=2,32=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/18=1,22=-1,28=1/1; 7/10=1,25=1,30=1/1,2,3,16; 1/10=4,14=-1,18=20/3(3); 2/9=110,15=1/2; 7/8=1,9=1,25=1,30=1,44=-1/16; 99//99; 2/9=110,15=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,74=-5,75=5/1,2,3; 4/5=5,16=3/1; 5/5=2,32=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 7/10=1,25=1,30=1/1,2,3,16; 1/10=4,14=-1,18=20/3(-8); 2/9=110,15=1/2; 6/18=1,19=2,22=-1,28=1/1; 7/8=1,9=1,25=1,30=1,44=-1/16; 99//99; Leave Link 1 at Fri Sep 19 12:40:29 2008, MaxMem= 1009254400 cpu: 4.7 (Enter /share/apps//g03/l101.exe) ------- Ag10pyr ------- Redundant internal coordinates taken from checkpoint file: Ag10pyr.chk Charge = 0 Multiplicity = 1 Ag,0,-0.0066555101,-0.0029777755,0.1981713157 Ag,0,0.0071366457,0.0036852731,7.1239620566 Ag,0,1.9874693516,-0.0009370168,4.8930573494 Ag,0,-1.9836436967,0.0005527692,4.8957881252 Ag,0,0.0010483392,-2.0123413024,4.8913795832 Ag,0,1.4005625737,-1.4021199638,2.4339368016 Ag,0,-1.4022719119,-1.4006223341,2.4355706143 Ag,0,-1.4018562203,1.4012673662,2.4358840485 Ag,0,1.4010858355,1.4000297299,2.433963416 Ag,0,0.0024238049,2.0121897393,4.8904595302 N,0,-0.0035334816,-0.0006885609,-2.2941436324 C,0,-1.1602403033,-0.0059042224,-2.9869646731 C,0,1.1543784984,0.0049585021,-2.9772245325 C,0,-1.2019043535,-0.0057631363,-4.3816869923 H,0,-2.0716123797,-0.0103550106,-2.3968780645 C,0,1.2039603773,0.0055830327,-4.3711626109 H,0,2.0614757212,0.0089601456,-2.3810694919 C,0,0.002028373,0.0001305132,-5.0877735697 H,0,-2.1582138152,-0.0100934498,-4.8961307624 H,0,2.1637440127,0.0102352829,-4.8789681361 H,0,0.0055034884,0.0003368759,-6.1744683998 Recover connectivity data from disk. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 107 107 107 107 107 107 107 107 107 107 AtmWgt= 106.9050900 106.9050900 106.9050900 106.9050900 106.9050900 106.9050900 106.9050900 106.9050900 106.9050900 106.9050900 NucSpn= 1 1 1 1 1 1 1 1 1 1 AtZEff=-245.3400000-245.3400000-245.3400000-245.3400000-245.3400000-245.3400000-245.3400000-245.3400000-245.3400000-245.3400000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= -0.1135700 -0.1135700 -0.1135700 -0.1135700 -0.1135700 -0.1135700 -0.1135700 -0.1135700 -0.1135700 -0.1135700 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 14 12 12 12 1 12 1 12 1 1 AtmWgt= 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 NucSpn= 2 0 0 0 1 0 1 0 1 1 AtZEff= -4.5500000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 NQMom= 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.4037610 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 Atom 21 IAtWgt= 1 AtmWgt= 1.0078250 NucSpn= 1 AtZEff= -1.0000000 NQMom= 0.0000000 NMagM= 2.7928460 Leave Link 101 at Fri Sep 19 12:40:42 2008, MaxMem= 1009254400 cpu: 3.2 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 2.9894 calculate D2E/DX2 analytically ! ! R2 R(1,7) 2.9845 calculate D2E/DX2 analytically ! ! R3 R(1,8) 2.9876 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.9915 calculate D2E/DX2 analytically ! ! R5 R(1,11) 2.4923 calculate D2E/DX2 analytically ! ! R6 R(2,3) 2.9831 calculate D2E/DX2 analytically ! ! R7 R(2,4) 2.988 calculate D2E/DX2 analytically ! ! R8 R(2,5) 3.0081 calculate D2E/DX2 analytically ! ! R9 R(2,10) 3.0038 calculate D2E/DX2 analytically ! ! R10 R(3,5) 2.8269 calculate D2E/DX2 analytically ! ! R11 R(3,6) 2.8905 calculate D2E/DX2 analytically ! ! R12 R(3,9) 2.8903 calculate D2E/DX2 analytically ! ! R13 R(3,10) 2.8272 calculate D2E/DX2 analytically ! ! R14 R(4,5) 2.8268 calculate D2E/DX2 analytically ! ! R15 R(4,7) 2.8903 calculate D2E/DX2 analytically ! ! R16 R(4,8) 2.8899 calculate D2E/DX2 analytically ! ! R17 R(4,10) 2.8269 calculate D2E/DX2 analytically ! ! R18 R(5,6) 2.8931 calculate D2E/DX2 analytically ! ! R19 R(5,7) 2.8939 calculate D2E/DX2 analytically ! ! R20 R(6,7) 2.8028 calculate D2E/DX2 analytically ! ! R21 R(6,9) 2.8021 calculate D2E/DX2 analytically ! ! R22 R(7,8) 2.8019 calculate D2E/DX2 analytically ! ! R23 R(8,9) 2.8029 calculate D2E/DX2 analytically ! ! R24 R(8,10) 2.8931 calculate D2E/DX2 analytically ! ! R25 R(9,10) 2.8923 calculate D2E/DX2 analytically ! ! R26 R(11,12) 1.3483 calculate D2E/DX2 analytically ! ! R27 R(11,13) 1.3444 calculate D2E/DX2 analytically ! ! R28 R(12,14) 1.3953 calculate D2E/DX2 analytically ! ! R29 R(12,15) 1.0857 calculate D2E/DX2 analytically ! ! R30 R(13,16) 1.3948 calculate D2E/DX2 analytically ! ! R31 R(13,17) 1.0855 calculate D2E/DX2 analytically ! ! R32 R(14,18) 1.3957 calculate D2E/DX2 analytically ! ! R33 R(14,19) 1.0859 calculate D2E/DX2 analytically ! ! R34 R(16,18) 1.3994 calculate D2E/DX2 analytically ! ! R35 R(16,20) 1.0859 calculate D2E/DX2 analytically ! ! R36 R(18,21) 1.0867 calculate D2E/DX2 analytically ! ! A1 A(6,1,8) 83.0874 calculate D2E/DX2 analytically ! ! A2 A(6,1,11) 138.3947 calculate D2E/DX2 analytically ! ! A3 A(7,1,9) 83.0728 calculate D2E/DX2 analytically ! ! A4 A(7,1,11) 138.6505 calculate D2E/DX2 analytically ! ! A5 A(8,1,11) 138.5167 calculate D2E/DX2 analytically ! ! A6 A(9,1,11) 138.2766 calculate D2E/DX2 analytically ! ! A7 A(3,2,4) 83.3742 calculate D2E/DX2 analytically ! ! A8 A(5,2,10) 84.0458 calculate D2E/DX2 analytically ! ! A9 A(2,3,6) 120.1457 calculate D2E/DX2 analytically ! ! A10 A(2,3,9) 120.0564 calculate D2E/DX2 analytically ! ! A11 A(5,3,9) 101.6433 calculate D2E/DX2 analytically ! ! A12 A(5,3,10) 90.7604 calculate D2E/DX2 analytically ! ! A13 A(6,3,10) 101.6437 calculate D2E/DX2 analytically ! ! A14 A(2,4,7) 120.082 calculate D2E/DX2 analytically ! ! A15 A(2,4,8) 120.0077 calculate D2E/DX2 analytically ! ! A16 A(5,4,8) 101.6811 calculate D2E/DX2 analytically ! ! A17 A(5,4,10) 90.7705 calculate D2E/DX2 analytically ! ! A18 A(7,4,10) 101.6572 calculate D2E/DX2 analytically ! ! A19 A(2,5,6) 119.2147 calculate D2E/DX2 analytically ! ! A20 A(2,5,7) 119.2846 calculate D2E/DX2 analytically ! ! A21 A(3,5,4) 89.2377 calculate D2E/DX2 analytically ! ! A22 A(3,5,7) 101.0023 calculate D2E/DX2 analytically ! ! A23 A(4,5,6) 100.9975 calculate D2E/DX2 analytically ! ! A24 A(1,6,3) 120.33 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 120.4164 calculate D2E/DX2 analytically ! ! A26 A(3,6,7) 101.671 calculate D2E/DX2 analytically ! ! A27 A(5,6,9) 102.1813 calculate D2E/DX2 analytically ! ! A28 A(7,6,9) 89.9801 calculate D2E/DX2 analytically ! ! A29 A(1,7,4) 120.3416 calculate D2E/DX2 analytically ! ! A30 A(1,7,5) 120.5588 calculate D2E/DX2 analytically ! ! A31 A(4,7,6) 101.6481 calculate D2E/DX2 analytically ! ! A32 A(5,7,8) 102.1937 calculate D2E/DX2 analytically ! ! A33 A(6,7,8) 90.0221 calculate D2E/DX2 analytically ! ! A34 A(1,8,4) 120.2482 calculate D2E/DX2 analytically ! ! A35 A(1,8,10) 120.5334 calculate D2E/DX2 analytically ! ! A36 A(4,8,9) 101.6356 calculate D2E/DX2 analytically ! ! A37 A(7,8,9) 89.9832 calculate D2E/DX2 analytically ! ! A38 A(7,8,10) 102.2003 calculate D2E/DX2 analytically ! ! A39 A(1,9,3) 120.2669 calculate D2E/DX2 analytically ! ! A40 A(1,9,10) 120.4292 calculate D2E/DX2 analytically ! ! A41 A(3,9,8) 101.6839 calculate D2E/DX2 analytically ! ! A42 A(6,9,8) 90.0146 calculate D2E/DX2 analytically ! ! A43 A(6,9,10) 102.2144 calculate D2E/DX2 analytically ! ! A44 A(2,10,8) 119.3681 calculate D2E/DX2 analytically ! ! A45 A(2,10,9) 119.2911 calculate D2E/DX2 analytically ! ! A46 A(3,10,4) 89.231 calculate D2E/DX2 analytically ! ! A47 A(3,10,8) 101.024 calculate D2E/DX2 analytically ! ! A48 A(4,10,9) 100.9957 calculate D2E/DX2 analytically ! ! A49 A(1,11,12) 120.8476 calculate D2E/DX2 analytically ! ! A50 A(1,11,13) 120.6091 calculate D2E/DX2 analytically ! ! A51 A(12,11,13) 118.5432 calculate D2E/DX2 analytically ! ! A52 A(11,12,14) 122.6307 calculate D2E/DX2 analytically ! ! A53 A(11,12,15) 116.1588 calculate D2E/DX2 analytically ! ! A54 A(14,12,15) 121.2105 calculate D2E/DX2 analytically ! ! A55 A(11,13,16) 122.5743 calculate D2E/DX2 analytically ! ! A56 A(11,13,17) 116.1498 calculate D2E/DX2 analytically ! ! A57 A(16,13,17) 121.2759 calculate D2E/DX2 analytically ! ! A58 A(12,14,18) 118.6796 calculate D2E/DX2 analytically ! ! A59 A(12,14,19) 119.9887 calculate D2E/DX2 analytically ! ! A60 A(18,14,19) 121.3317 calculate D2E/DX2 analytically ! ! A61 A(13,16,18) 118.7666 calculate D2E/DX2 analytically ! ! A62 A(13,16,20) 119.9195 calculate D2E/DX2 analytically ! ! A63 A(18,16,20) 121.3139 calculate D2E/DX2 analytically ! ! A64 A(14,18,16) 118.8056 calculate D2E/DX2 analytically ! ! A65 A(14,18,21) 120.5739 calculate D2E/DX2 analytically ! ! A66 A(16,18,21) 120.6205 calculate D2E/DX2 analytically ! ! D1 D(8,1,6,3) -34.1083 calculate D2E/DX2 analytically ! ! D2 D(8,1,6,5) 34.9106 calculate D2E/DX2 analytically ! ! D3 D(11,1,6,3) 145.5257 calculate D2E/DX2 analytically ! ! D4 D(11,1,6,5) -145.4554 calculate D2E/DX2 analytically ! ! D5 D(9,1,7,4) 34.275 calculate D2E/DX2 analytically ! ! D6 D(9,1,7,5) -34.7936 calculate D2E/DX2 analytically ! ! D7 D(11,1,7,4) -145.838 calculate D2E/DX2 analytically ! ! D8 D(11,1,7,5) 145.0934 calculate D2E/DX2 analytically ! ! D9 D(6,1,8,4) -34.3438 calculate D2E/DX2 analytically ! ! D10 D(6,1,8,10) 34.6944 calculate D2E/DX2 analytically ! ! D11 D(11,1,8,4) 146.0231 calculate D2E/DX2 analytically ! ! D12 D(11,1,8,10) -144.9388 calculate D2E/DX2 analytically ! ! D13 D(7,1,9,3) 34.1943 calculate D2E/DX2 analytically ! ! D14 D(7,1,9,10) -34.8257 calculate D2E/DX2 analytically ! ! D15 D(11,1,9,3) -145.6935 calculate D2E/DX2 analytically ! ! D16 D(11,1,9,10) 145.2865 calculate D2E/DX2 analytically ! ! D17 D(6,1,11,12) 134.9743 calculate D2E/DX2 analytically ! ! D18 D(6,1,11,13) -44.9846 calculate D2E/DX2 analytically ! ! D19 D(7,1,11,12) 44.7674 calculate D2E/DX2 analytically ! ! D20 D(7,1,11,13) -135.1915 calculate D2E/DX2 analytically ! ! D21 D(8,1,11,12) -45.5743 calculate D2E/DX2 analytically ! ! D22 D(8,1,11,13) 134.4668 calculate D2E/DX2 analytically ! ! D23 D(9,1,11,12) -135.4011 calculate D2E/DX2 analytically ! ! D24 D(9,1,11,13) 44.6399 calculate D2E/DX2 analytically ! ! D25 D(4,2,3,6) -33.9828 calculate D2E/DX2 analytically ! ! D26 D(4,2,3,9) 34.1696 calculate D2E/DX2 analytically ! ! D27 D(3,2,4,7) 33.9481 calculate D2E/DX2 analytically ! ! D28 D(3,2,4,8) -34.1605 calculate D2E/DX2 analytically ! ! D29 D(10,2,5,6) 33.8149 calculate D2E/DX2 analytically ! ! D30 D(10,2,5,7) -33.622 calculate D2E/DX2 analytically ! ! D31 D(5,2,10,8) 33.6779 calculate D2E/DX2 analytically ! ! D32 D(5,2,10,9) -33.8424 calculate D2E/DX2 analytically ! ! D33 D(9,3,5,4) -60.41 calculate D2E/DX2 analytically ! ! D34 D(9,3,5,7) -0.507 calculate D2E/DX2 analytically ! ! D35 D(10,3,5,4) -0.142 calculate D2E/DX2 analytically ! ! D36 D(10,3,5,7) 59.761 calculate D2E/DX2 analytically ! ! D37 D(2,3,6,1) 89.4236 calculate D2E/DX2 analytically ! ! D38 D(2,3,6,7) 25.2615 calculate D2E/DX2 analytically ! ! D39 D(10,3,6,1) 24.9645 calculate D2E/DX2 analytically ! ! D40 D(10,3,6,7) -39.1977 calculate D2E/DX2 analytically ! ! D41 D(2,3,9,1) -89.603 calculate D2E/DX2 analytically ! ! D42 D(2,3,9,8) -25.3787 calculate D2E/DX2 analytically ! ! D43 D(5,3,9,1) -25.0202 calculate D2E/DX2 analytically ! ! D44 D(5,3,9,8) 39.204 calculate D2E/DX2 analytically ! ! D45 D(5,3,10,4) 0.142 calculate D2E/DX2 analytically ! ! D46 D(5,3,10,8) -59.7554 calculate D2E/DX2 analytically ! ! D47 D(6,3,10,4) 60.4293 calculate D2E/DX2 analytically ! ! D48 D(6,3,10,8) 0.5319 calculate D2E/DX2 analytically ! ! D49 D(8,4,5,3) 60.4367 calculate D2E/DX2 analytically ! ! D50 D(8,4,5,6) 0.5207 calculate D2E/DX2 analytically ! ! D51 D(10,4,5,3) 0.142 calculate D2E/DX2 analytically ! ! D52 D(10,4,5,6) -59.7739 calculate D2E/DX2 analytically ! ! D53 D(2,4,7,1) -89.5235 calculate D2E/DX2 analytically ! ! D54 D(2,4,7,6) -25.1685 calculate D2E/DX2 analytically ! ! D55 D(10,4,7,1) -25.1223 calculate D2E/DX2 analytically ! ! D56 D(10,4,7,6) 39.2328 calculate D2E/DX2 analytically ! ! D57 D(2,4,8,1) 89.6903 calculate D2E/DX2 analytically ! ! D58 D(2,4,8,9) 25.33 calculate D2E/DX2 analytically ! ! D59 D(5,4,8,1) 25.1555 calculate D2E/DX2 analytically ! ! D60 D(5,4,8,9) -39.2048 calculate D2E/DX2 analytically ! ! D61 D(5,4,10,3) -0.142 calculate D2E/DX2 analytically ! ! D62 D(5,4,10,9) 59.774 calculate D2E/DX2 analytically ! ! D63 D(7,4,10,3) -60.4528 calculate D2E/DX2 analytically ! ! D64 D(7,4,10,9) -0.5367 calculate D2E/DX2 analytically ! ! D65 D(2,5,6,1) -89.6384 calculate D2E/DX2 analytically ! ! D66 D(2,5,6,9) -25.0038 calculate D2E/DX2 analytically ! ! D67 D(4,5,6,1) -26.2556 calculate D2E/DX2 analytically ! ! D68 D(4,5,6,9) 38.379 calculate D2E/DX2 analytically ! ! D69 D(2,5,7,1) 89.4587 calculate D2E/DX2 analytically ! ! D70 D(2,5,7,8) 24.8494 calculate D2E/DX2 analytically ! ! D71 D(3,5,7,1) 26.2087 calculate D2E/DX2 analytically ! ! D72 D(3,5,7,8) -38.4007 calculate D2E/DX2 analytically ! ! D73 D(3,6,7,4) -0.0153 calculate D2E/DX2 analytically ! ! D74 D(3,6,7,8) 60.3174 calculate D2E/DX2 analytically ! ! D75 D(9,6,7,4) -60.3386 calculate D2E/DX2 analytically ! ! D76 D(9,6,7,8) -0.0059 calculate D2E/DX2 analytically ! ! D77 D(5,6,9,8) -60.3013 calculate D2E/DX2 analytically ! ! D78 D(5,6,9,10) 0.0014 calculate D2E/DX2 analytically ! ! D79 D(7,6,9,8) 0.0059 calculate D2E/DX2 analytically ! ! D80 D(7,6,9,10) 60.3085 calculate D2E/DX2 analytically ! ! D81 D(5,7,8,9) 60.2935 calculate D2E/DX2 analytically ! ! D82 D(5,7,8,10) 0.0275 calculate D2E/DX2 analytically ! ! D83 D(6,7,8,9) 0.0059 calculate D2E/DX2 analytically ! ! D84 D(6,7,8,10) -60.2601 calculate D2E/DX2 analytically ! ! D85 D(4,8,9,3) -0.0045 calculate D2E/DX2 analytically ! ! D86 D(4,8,9,6) 60.334 calculate D2E/DX2 analytically ! ! D87 D(7,8,9,3) -60.3444 calculate D2E/DX2 analytically ! ! D88 D(7,8,9,6) -0.0059 calculate D2E/DX2 analytically ! ! D89 D(1,8,10,2) -89.4472 calculate D2E/DX2 analytically ! ! D90 D(1,8,10,3) -26.1307 calculate D2E/DX2 analytically ! ! D91 D(7,8,10,2) -24.9648 calculate D2E/DX2 analytically ! ! D92 D(7,8,10,3) 38.3516 calculate D2E/DX2 analytically ! ! D93 D(1,9,10,2) 89.6249 calculate D2E/DX2 analytically ! ! D94 D(1,9,10,4) 26.1851 calculate D2E/DX2 analytically ! ! D95 D(6,9,10,2) 25.0597 calculate D2E/DX2 analytically ! ! D96 D(6,9,10,4) -38.38 calculate D2E/DX2 analytically ! ! D97 D(1,11,12,14) -179.9551 calculate D2E/DX2 analytically ! ! D98 D(1,11,12,15) 0.0409 calculate D2E/DX2 analytically ! ! D99 D(13,11,12,14) 0.0046 calculate D2E/DX2 analytically ! ! D100 D(13,11,12,15) -179.9994 calculate D2E/DX2 analytically ! ! D101 D(1,11,13,16) 179.9579 calculate D2E/DX2 analytically ! ! D102 D(1,11,13,17) -0.0359 calculate D2E/DX2 analytically ! ! D103 D(12,11,13,16) -0.0019 calculate D2E/DX2 analytically ! ! D104 D(12,11,13,17) -179.9958 calculate D2E/DX2 analytically ! ! D105 D(11,12,14,18) -0.0057 calculate D2E/DX2 analytically ! ! D106 D(11,12,14,19) 179.9997 calculate D2E/DX2 analytically ! ! D107 D(15,12,14,18) 179.9985 calculate D2E/DX2 analytically ! ! D108 D(15,12,14,19) 0.004 calculate D2E/DX2 analytically ! ! D109 D(11,13,16,18) 0.0004 calculate D2E/DX2 analytically ! ! D110 D(11,13,16,20) -179.9993 calculate D2E/DX2 analytically ! ! D111 D(17,13,16,18) 179.994 calculate D2E/DX2 analytically ! ! D112 D(17,13,16,20) -0.0057 calculate D2E/DX2 analytically ! ! D113 D(12,14,18,16) 0.004 calculate D2E/DX2 analytically ! ! D114 D(12,14,18,21) 179.9954 calculate D2E/DX2 analytically ! ! D115 D(19,14,18,16) 179.9985 calculate D2E/DX2 analytically ! ! D116 D(19,14,18,21) -0.0101 calculate D2E/DX2 analytically ! ! D117 D(13,16,18,14) -0.0015 calculate D2E/DX2 analytically ! ! D118 D(13,16,18,21) -179.993 calculate D2E/DX2 analytically ! ! D119 D(20,16,18,14) 179.9982 calculate D2E/DX2 analytically ! ! D120 D(20,16,18,21) 0.0067 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 126 maximum allowed number of steps= 126. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Sep 19 12:40:53 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -0.006656 -0.002978 0.198171 2 47 0 0.007137 0.003685 7.123962 3 47 0 1.987469 -0.000937 4.893057 4 47 0 -1.983644 0.000553 4.895788 5 47 0 0.001048 -2.012341 4.891380 6 47 0 1.400563 -1.402120 2.433937 7 47 0 -1.402272 -1.400622 2.435571 8 47 0 -1.401856 1.401267 2.435884 9 47 0 1.401086 1.400030 2.433963 10 47 0 0.002424 2.012190 4.890460 11 7 0 -0.003533 -0.000689 -2.294144 12 6 0 -1.160240 -0.005904 -2.986965 13 6 0 1.154378 0.004959 -2.977225 14 6 0 -1.201904 -0.005763 -4.381687 15 1 0 -2.071612 -0.010355 -2.396878 16 6 0 1.203960 0.005583 -4.371163 17 1 0 2.061476 0.008960 -2.381069 18 6 0 0.002028 0.000131 -5.087774 19 1 0 -2.158214 -0.010093 -4.896131 20 1 0 2.163744 0.010235 -4.878968 21 1 0 0.005503 0.000337 -6.174468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 6.925808 0.000000 3 Ag 5.100833 2.983065 0.000000 4 Ag 5.096675 2.987972 3.971114 0.000000 5 Ag 5.105272 3.008126 2.826945 2.826794 0.000000 6 Ag 2.989399 5.090605 2.890510 4.413735 2.893101 7 Ag 2.984478 5.093086 4.414601 2.890321 2.893874 8 Ag 2.987616 5.090832 4.414907 2.889915 4.432869 9 Ag 2.991477 5.088119 2.890276 4.413107 4.432073 10 Ag 5.106716 3.003772 2.827206 2.826867 4.024531 11 N 2.492318 9.418113 7.457878 7.457611 7.461804 12 C 3.387604 10.178099 8.485449 7.925644 8.212350 13 C 3.381006 10.166127 7.914254 8.475348 8.204548 14 C 4.733258 11.569003 9.807804 9.310354 9.563640 15 H 3.316381 9.745142 8.343824 7.293205 7.837255 16 C 4.726994 11.557261 9.297295 9.799858 9.555820 17 H 3.306024 9.724503 7.274510 8.325606 7.824291 18 C 5.285953 12.211737 10.176392 10.179116 10.180056 19 H 5.530024 12.213581 10.630850 9.793481 10.220899 20 H 5.521608 12.195136 9.773622 10.618229 10.209200 21 H 6.372652 13.298431 11.243590 11.247546 11.247395 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.802835 0.000000 8 Ag 3.963904 2.801890 0.000000 9 Ag 2.802150 3.962634 2.802943 0.000000 10 Ag 4.432472 4.432486 2.893124 2.892295 0.000000 11 N 5.127401 5.127034 5.127763 5.127374 7.461249 12 C 6.155754 5.604258 5.607655 6.158206 8.214518 13 C 5.596530 6.149022 6.147012 5.593572 8.201002 14 C 7.428013 6.961378 6.964122 7.430000 9.565314 15 H 6.109810 5.072812 5.079059 6.114397 7.842041 16 C 6.951954 7.423037 7.421193 6.949322 9.552372 17 H 5.060854 6.097909 6.093950 5.055268 7.818424 18 C 7.778067 7.780416 7.780713 7.777764 10.179073 19 H 8.266349 7.500591 7.504829 8.269664 10.224252 20 H 7.487040 8.258902 8.255637 7.482790 10.203962 21 H 8.832764 8.836135 8.836370 8.832434 11.246341 11 12 13 14 15 11 N 0.000000 12 C 1.348332 0.000000 13 C 1.344393 2.314665 0.000000 14 C 2.407064 1.395344 2.743118 0.000000 15 H 2.070652 1.085735 3.277812 2.166998 0.000000 16 C 2.402517 2.739631 1.394820 2.405915 3.824582 17 H 2.066860 3.278229 1.085469 3.827837 4.133163 18 C 2.793636 2.400896 2.404652 1.395725 3.397207 19 H 3.378324 2.154271 3.828276 1.085909 2.500753 20 H 3.373207 3.824763 2.153015 3.402225 4.909118 21 H 3.880335 3.393991 3.397397 2.161466 4.310999 16 17 18 19 20 16 C 0.000000 17 H 2.166983 0.000000 18 C 1.399358 3.401125 0.000000 19 H 3.402948 4.912400 2.168750 0.000000 20 H 1.085851 2.499992 2.171800 4.322040 0.000000 21 H 2.165234 4.314739 1.086700 2.513151 2.517225 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag10N Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.1455245 0.0525712 0.0522312 Leave Link 202 at Fri Sep 19 12:41:05 2008, MaxMem= 1009254400 cpu: 4.0 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3261.2269313527 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Sep 19 12:41:16 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6683 LenP2D= 27556. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 5 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1752 NPtTot= 721320 NUsed= 733669 NTot= 733701 NSgBfM= 304 304 304 304. Leave Link 302 at Fri Sep 19 12:41:45 2008, MaxMem= 1009254400 cpu: 71.6 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Sep 19 12:41:56 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//g03/l401.exe) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 13347.2122135704 Leave Link 401 at Fri Sep 19 12:42:24 2008, MaxMem= 1009254400 cpu: 65.4 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 733668 words used for storage of precomputed grid. IEnd= 1077466 IEndB= 1077466 NGot=1009254400 MDV=1008286295 LenX=1008286295 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1704.44880991011 DIIS: error= 2.91D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1704.44880991011 IErMin= 1 ErrMin= 2.91D-01 ErrMax= 2.91D-01 EMaxC= 1.00D-01 BMatC= 3.49D+00 BMatP= 3.49D+00 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.081 Goal= None Shift= 0.000 GapD= 0.081 DampG=0.500 DampE=0.125 DampFc=0.1250 IDamp=-1. Damping current iteration by 1.25D-01 RMSDP=1.98D-02 MaxDP=6.94D-01 OVMax= 3.54D-01 Cycle 2 Pass 1 IDiag 1: RMSU= 2.21D-03 CP: 9.71D-01 E= -1704.77772490975 Delta-E= -0.328914999642 Rises=F Damp=T DIIS: error= 2.53D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1704.77772490975 IErMin= 2 ErrMin= 2.53D-01 ErrMax= 2.53D-01 EMaxC= 1.00D-01 BMatC= 2.37D+00 BMatP= 3.49D+00 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: -0.357D+01 0.457D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.000D+00 0.100D+01 Gap= 0.034 Goal= None Shift= 0.000 RMSDP=1.59D-02 MaxDP=7.50D-01 DE=-3.29D-01 OVMax= 2.24D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 1.00D-02 CP: 7.64D-01 3.00D+00 E= -1705.45270377497 Delta-E= -0.674978865217 Rises=F Damp=F DIIS: error= 5.99D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1705.45270377497 IErMin= 3 ErrMin= 5.99D-02 ErrMax= 5.99D-02 EMaxC= 1.00D-01 BMatC= 9.08D-01 BMatP= 2.37D+00 IDIUse=3 WtCom= 4.01D-01 WtEn= 5.99D-01 EnCoef did 100 forward-backward iterations Coeff-Com: 0.580D+01-0.640D+01 0.161D+01 Coeff-En: 0.249D+00 0.338D-02 0.747D+00 Coeff: 0.248D+01-0.257D+01 0.109D+01 Gap= 0.047 Goal= None Shift= 0.000 RMSDP=6.16D-03 MaxDP=1.14D-01 DE=-6.75D-01 OVMax= 2.94D-01 Cycle 4 Pass 1 IDiag 1: RMSU= 6.07D-03 CP: 7.85D-01 3.00D+00 9.28D-01 E= -1706.07845505904 Delta-E= -0.625751284066 Rises=F Damp=F DIIS: error= 2.27D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.07845505904 IErMin= 4 ErrMin= 2.27D-02 ErrMax= 2.27D-02 EMaxC= 1.00D-01 BMatC= 1.75D-01 BMatP= 9.08D-01 IDIUse=3 WtCom= 7.73D-01 WtEn= 2.27D-01 Coeff-Com: 0.292D+01-0.329D+01 0.852D+00 0.517D+00 Coeff-En: 0.000D+00 0.000D+00 0.178D+00 0.822D+00 Coeff: 0.226D+01-0.255D+01 0.699D+00 0.586D+00 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=4.27D-03 MaxDP=1.95D-01 DE=-6.26D-01 OVMax= 3.36D-01 Cycle 5 Pass 1 IDiag 1: RMSU= 2.57D-03 CP: 7.77D-01 3.00D+00 9.68D-01 4.44D-01 E= -1706.18851543977 Delta-E= -0.110060380732 Rises=F Damp=F DIIS: error= 1.48D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.18851543977 IErMin= 5 ErrMin= 1.48D-02 ErrMax= 1.48D-02 EMaxC= 1.00D-01 BMatC= 7.13D-02 BMatP= 1.75D-01 IDIUse=3 WtCom= 8.52D-01 WtEn= 1.48D-01 Coeff-Com: 0.141D+01-0.159D+01 0.366D+00 0.402D+00 0.417D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.358D+00 0.642D+00 Coeff: 0.120D+01-0.136D+01 0.312D+00 0.395D+00 0.451D+00 Gap= 0.047 Goal= None Shift= 0.000 RMSDP=2.35D-03 MaxDP=9.35D-02 DE=-1.10D-01 OVMax= 2.12D-01 Cycle 6 Pass 1 IDiag 1: RMSU= 1.03D-03 CP: 7.76D-01 3.00D+00 9.69D-01 6.67D-01 3.70D-01 E= -1706.27813056886 Delta-E= -0.089615129092 Rises=F Damp=F DIIS: error= 6.96D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.27813056886 IErMin= 6 ErrMin= 6.96D-03 ErrMax= 6.96D-03 EMaxC= 1.00D-01 BMatC= 1.09D-02 BMatP= 7.13D-02 IDIUse=3 WtCom= 9.30D-01 WtEn= 6.96D-02 Coeff-Com: 0.439D+00-0.498D+00 0.466D-01 0.149D+00 0.319D+00 0.545D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.708D-01 0.929D+00 Coeff: 0.408D+00-0.464D+00 0.434D-01 0.139D+00 0.302D+00 0.572D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.12D-03 MaxDP=4.40D-02 DE=-8.96D-02 OVMax= 8.33D-02 Cycle 7 Pass 1 IDiag 1: RMSU= 7.66D-04 CP: 7.77D-01 3.00D+00 9.71D-01 6.60D-01 6.50D-01 CP: 6.19D-01 E= -1706.29032175650 Delta-E= -0.012191187639 Rises=F Damp=F DIIS: error= 3.95D-03 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.29032175650 IErMin= 7 ErrMin= 3.95D-03 ErrMax= 3.95D-03 EMaxC= 1.00D-01 BMatC= 2.84D-03 BMatP= 1.09D-02 IDIUse=3 WtCom= 9.61D-01 WtEn= 3.95D-02 Coeff-Com: 0.907D-01-0.102D+00-0.308D-01 0.190D-01 0.112D+00 0.434D+00 Coeff-Com: 0.478D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.233D+00 Coeff-En: 0.767D+00 Coeff: 0.871D-01-0.980D-01-0.296D-01 0.183D-01 0.108D+00 0.426D+00 Coeff: 0.489D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=4.42D-04 MaxDP=1.36D-02 DE=-1.22D-02 OVMax= 2.73D-02 Cycle 8 Pass 1 IDiag 1: RMSU= 1.34D-04 CP: 7.77D-01 3.00D+00 9.68D-01 6.67D-01 6.18D-01 CP: 7.90D-01 5.17D-01 E= -1706.29466843161 Delta-E= -0.004346675109 Rises=F Damp=F DIIS: error= 4.50D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1706.29466843161 IErMin= 8 ErrMin= 4.50D-04 ErrMax= 4.50D-04 EMaxC= 1.00D-01 BMatC= 4.83D-05 BMatP= 2.84D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.50D-03 Coeff-Com: 0.379D-01-0.426D-01-0.108D-01 0.629D-03 0.232D-01 0.142D+00 Coeff-Com: 0.199D+00 0.651D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.377D-01-0.425D-01-0.107D-01 0.626D-03 0.231D-01 0.141D+00 Coeff: 0.198D+00 0.652D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=5.38D-05 MaxDP=2.32D-03 DE=-4.35D-03 OVMax= 5.26D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 3.00D-05 CP: 7.77D-01 3.00D+00 9.68D-01 6.70D-01 6.07D-01 CP: 7.97D-01 5.40D-01 9.01D-01 E= -1706.29471231727 Delta-E= -0.000043885666 Rises=F Damp=F DIIS: error= 3.53D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1706.29471231727 IErMin= 9 ErrMin= 3.53D-04 ErrMax= 3.53D-04 EMaxC= 1.00D-01 BMatC= 2.17D-05 BMatP= 4.83D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.53D-03 Coeff-Com: 0.279D-01-0.315D-01-0.316D-03-0.322D-02-0.157D-02 0.304D-01 Coeff-Com: 0.669D-01 0.448D+00 0.463D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.185D+00 0.815D+00 Coeff: 0.278D-01-0.314D-01-0.315D-03-0.321D-02-0.157D-02 0.303D-01 Coeff: 0.666D-01 0.447D+00 0.465D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.41D-05 MaxDP=1.29D-03 DE=-4.39D-05 OVMax= 1.55D-03 Cycle 10 Pass 1 IDiag 1: RMSU= 1.20D-05 CP: 7.77D-01 3.00D+00 9.68D-01 6.70D-01 6.11D-01 CP: 7.93D-01 5.56D-01 9.36D-01 6.62D-01 E= -1706.29473472674 Delta-E= -0.000022409466 Rises=F Damp=F DIIS: error= 1.74D-04 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1706.29473472674 IErMin=10 ErrMin= 1.74D-04 ErrMax= 1.74D-04 EMaxC= 1.00D-01 BMatC= 4.66D-06 BMatP= 2.17D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.74D-03 Coeff-Com: 0.196D-01-0.221D-01 0.873D-03-0.290D-02-0.200D-02 0.803D-02 Coeff-Com: 0.230D-01 0.174D+00 0.234D+00 0.567D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.195D-01-0.220D-01 0.871D-03-0.289D-02-0.199D-02 0.802D-02 Coeff: 0.230D-01 0.173D+00 0.234D+00 0.568D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.02D-05 MaxDP=8.87D-04 DE=-2.24D-05 OVMax= 1.04D-03 Cycle 11 Pass 1 IDiag 1: RMSU= 6.09D-06 CP: 7.77D-01 3.00D+00 9.68D-01 6.70D-01 6.14D-01 CP: 7.95D-01 5.58D-01 9.59D-01 6.62D-01 7.91D-01 E= -1706.29473850707 Delta-E= -0.000003780335 Rises=F Damp=F DIIS: error= 1.16D-04 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1706.29473850707 IErMin=11 ErrMin= 1.16D-04 ErrMax= 1.16D-04 EMaxC= 1.00D-01 BMatC= 1.91D-06 BMatP= 4.66D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.16D-03 Coeff-Com: 0.851D-02-0.959D-02 0.326D-03-0.135D-02-0.105D-04 0.120D-02 Coeff-Com: -0.191D-02-0.430D-01-0.147D-01 0.205D+00 0.855D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.850D-02-0.958D-02 0.326D-03-0.135D-02-0.105D-04 0.120D-02 Coeff: -0.191D-02-0.429D-01-0.146D-01 0.205D+00 0.855D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=6.71D-06 MaxDP=5.04D-04 DE=-3.78D-06 OVMax= 3.37D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 2.96D-06 CP: 7.77D-01 3.00D+00 9.68D-01 6.70D-01 6.15D-01 CP: 7.98D-01 5.61D-01 9.74D-01 6.55D-01 8.80D-01 CP: 1.45D+00 E= -1706.29474023139 Delta-E= -0.000001724317 Rises=F Damp=F DIIS: error= 4.68D-05 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1706.29474023139 IErMin=12 ErrMin= 4.68D-05 ErrMax= 4.68D-05 EMaxC= 1.00D-01 BMatC= 3.44D-07 BMatP= 1.91D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.259D-02-0.292D-02-0.431D-04-0.232D-03 0.670D-03 0.742D-03 Coeff-Com: -0.428D-02-0.677D-01-0.602D-01-0.330D-01 0.467D+00 0.697D+00 Coeff: 0.259D-02-0.292D-02-0.431D-04-0.232D-03 0.670D-03 0.742D-03 Coeff: -0.428D-02-0.677D-01-0.602D-01-0.330D-01 0.467D+00 0.697D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.60D-06 MaxDP=1.10D-04 DE=-1.72D-06 OVMax= 1.23D-04 Cycle 13 Pass 1 IDiag 1: RMSU= 1.20D-06 CP: 7.77D-01 3.00D+00 9.68D-01 6.70D-01 6.15D-01 CP: 7.99D-01 5.61D-01 9.78D-01 6.76D-01 9.14D-01 CP: 1.60D+00 1.05D+00 E= -1706.29474056104 Delta-E= -0.000000329648 Rises=F Damp=F DIIS: error= 1.36D-05 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1706.29474056104 IErMin=13 ErrMin= 1.36D-05 ErrMax= 1.36D-05 EMaxC= 1.00D-01 BMatC= 3.39D-08 BMatP= 3.44D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.708D-03-0.797D-03-0.721D-04-0.274D-05 0.366D-03 0.492D-03 Coeff-Com: -0.129D-02-0.285D-01-0.275D-01-0.437D-01 0.102D+00 0.341D+00 Coeff-Com: 0.657D+00 Coeff: 0.708D-03-0.797D-03-0.721D-04-0.274D-05 0.366D-03 0.492D-03 Coeff: -0.129D-02-0.285D-01-0.275D-01-0.437D-01 0.102D+00 0.341D+00 Coeff: 0.657D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.07D-06 MaxDP=6.06D-05 DE=-3.30D-07 OVMax= 6.54D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 5.48D-07 CP: 7.77D-01 3.00D+00 9.68D-01 6.70D-01 6.15D-01 CP: 7.99D-01 5.62D-01 9.79D-01 6.77D-01 9.28D-01 CP: 1.64D+00 1.13D+00 9.64D-01 E= -1706.29474059571 Delta-E= -0.000000034670 Rises=F Damp=F DIIS: error= 3.85D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1706.29474059571 IErMin=14 ErrMin= 3.85D-06 ErrMax= 3.85D-06 EMaxC= 1.00D-01 BMatC= 3.47D-09 BMatP= 3.39D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.250D-03-0.281D-03-0.426D-04 0.182D-04 0.166D-03 0.312D-03 Coeff-Com: -0.284D-03-0.109D-01-0.110D-01-0.276D-01 0.792D-02 0.144D+00 Coeff-Com: 0.440D+00 0.458D+00 Coeff: 0.250D-03-0.281D-03-0.426D-04 0.182D-04 0.166D-03 0.312D-03 Coeff: -0.284D-03-0.109D-01-0.110D-01-0.276D-01 0.792D-02 0.144D+00 Coeff: 0.440D+00 0.458D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=4.02D-07 MaxDP=1.60D-05 DE=-3.47D-08 OVMax= 3.15D-05 Cycle 15 Pass 1 IDiag 1: RMSU= 2.14D-07 CP: 7.77D-01 3.00D+00 9.68D-01 6.70D-01 6.15D-01 CP: 7.99D-01 5.62D-01 9.80D-01 6.76D-01 9.27D-01 CP: 1.66D+00 1.15D+00 1.07D+00 5.95D-01 E= -1706.29474060014 Delta-E= -0.000000004427 Rises=F Damp=F DIIS: error= 1.43D-06 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1706.29474060014 IErMin=15 ErrMin= 1.43D-06 ErrMax= 1.43D-06 EMaxC= 1.00D-01 BMatC= 5.52D-10 BMatP= 3.47D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.525D-04-0.591D-04-0.109D-04 0.963D-05 0.255D-04 0.149D-03 Coeff-Com: 0.165D-03-0.411D-03-0.653D-03-0.972D-02-0.221D-01 0.165D-01 Coeff-Com: 0.148D+00 0.338D+00 0.530D+00 Coeff: 0.525D-04-0.591D-04-0.109D-04 0.963D-05 0.255D-04 0.149D-03 Coeff: 0.165D-03-0.411D-03-0.653D-03-0.972D-02-0.221D-01 0.165D-01 Coeff: 0.148D+00 0.338D+00 0.530D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.89D-07 MaxDP=7.47D-06 DE=-4.43D-09 OVMax= 1.18D-05 Cycle 16 Pass 1 IDiag 1: RMSU= 5.72D-08 CP: 7.77D-01 3.00D+00 9.68D-01 6.70D-01 6.15D-01 CP: 7.99D-01 5.62D-01 9.80D-01 6.76D-01 9.25D-01 CP: 1.67D+00 1.17D+00 1.07D+00 6.98D-01 6.25D-01 E= -1706.29474060221 Delta-E= -0.000000002075 Rises=F Damp=F DIIS: error= 3.11D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1706.29474060221 IErMin=16 ErrMin= 3.11D-07 ErrMax= 3.11D-07 EMaxC= 1.00D-01 BMatC= 1.72D-11 BMatP= 5.52D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.160D-04-0.181D-04-0.228D-05 0.177D-05 0.255D-05 0.523D-04 Coeff-Com: 0.883D-04 0.423D-03 0.265D-03-0.216D-02-0.895D-02-0.124D-02 Coeff-Com: 0.289D-01 0.950D-01 0.185D+00 0.703D+00 Coeff: 0.160D-04-0.181D-04-0.228D-05 0.177D-05 0.255D-05 0.523D-04 Coeff: 0.883D-04 0.423D-03 0.265D-03-0.216D-02-0.895D-02-0.124D-02 Coeff: 0.289D-01 0.950D-01 0.185D+00 0.703D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.73D-08 MaxDP=1.42D-06 DE=-2.07D-09 OVMax= 1.28D-06 Cycle 17 Pass 1 IDiag 1: RMSU= 1.38D-08 CP: 7.77D-01 3.00D+00 9.68D-01 6.70D-01 6.15D-01 CP: 7.99D-01 5.62D-01 9.80D-01 6.76D-01 9.25D-01 CP: 1.67D+00 1.18D+00 1.08D+00 7.05D-01 6.56D-01 CP: 9.75D-01 E= -1706.29474060141 Delta-E= 0.000000000805 Rises=F Damp=F DIIS: error= 8.84D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=16 EnMin= -1706.29474060221 IErMin=17 ErrMin= 8.84D-08 ErrMax= 8.84D-08 EMaxC= 1.00D-01 BMatC= 2.18D-12 BMatP= 1.72D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.553D-06-0.642D-06 0.781D-07-0.135D-06-0.215D-05 0.106D-04 Coeff-Com: 0.309D-04 0.319D-03 0.243D-03 0.542D-04-0.253D-02-0.343D-02 Coeff-Com: -0.426D-02 0.815D-02 0.345D-01 0.404D+00 0.562D+00 Coeff: 0.553D-06-0.642D-06 0.781D-07-0.135D-06-0.215D-05 0.106D-04 Coeff: 0.309D-04 0.319D-03 0.243D-03 0.542D-04-0.253D-02-0.343D-02 Coeff: -0.426D-02 0.815D-02 0.345D-01 0.404D+00 0.562D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.02D-08 MaxDP=4.39D-07 DE= 8.05D-10 OVMax= 5.65D-07 Cycle 18 Pass 1 IDiag 1: RMSU= 6.02D-09 CP: 7.77D-01 3.00D+00 9.68D-01 6.70D-01 6.15D-01 CP: 7.99D-01 5.62D-01 9.80D-01 6.76D-01 9.25D-01 CP: 1.67D+00 1.18D+00 1.08D+00 7.10D-01 6.63D-01 CP: 9.98D-01 8.40D-01 E= -1706.29474060248 Delta-E= -0.000000001071 Rises=F Damp=F DIIS: error= 2.29D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -1706.29474060248 IErMin=18 ErrMin= 2.29D-08 ErrMax= 2.29D-08 EMaxC= 1.00D-01 BMatC= 1.10D-13 BMatP= 2.18D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.768D-06 0.857D-06 0.171D-06-0.180D-06-0.144D-05 0.292D-05 Coeff-Com: 0.125D-04 0.157D-03 0.124D-03 0.172D-03-0.872D-03-0.194D-02 Coeff-Com: -0.440D-02-0.171D-02 0.756D-02 0.190D+00 0.334D+00 0.477D+00 Coeff: -0.768D-06 0.857D-06 0.171D-06-0.180D-06-0.144D-05 0.292D-05 Coeff: 0.125D-04 0.157D-03 0.124D-03 0.172D-03-0.872D-03-0.194D-02 Coeff: -0.440D-02-0.171D-02 0.756D-02 0.190D+00 0.334D+00 0.477D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=3.60D-09 MaxDP=1.09D-07 DE=-1.07D-09 OVMax= 3.26D-07 SCF Done: E(RB+HF-LYP) = -1706.29474060 A.U. after 18 cycles Convg = 0.3596D-08 -V/T = 3.1689 S**2 = 0.0000 KE= 7.867228029831D+02 PE=-1.023205923151D+04 EE= 4.477814756568D+03 Leave Link 502 at Fri Sep 19 12:59:36 2008, MaxMem= 1009254400 cpu: 4060.9 (Enter /share/apps//g03/l801.exe) Range of M.O.s used for correlation: 1 284 NBasis= 284 NAE= 116 NBE= 116 NFC= 0 NFV= 0 NROrb= 284 NOA= 116 NOB= 116 NVA= 168 NVB= 168 **** Warning!!: The largest alpha MO coefficient is 0.12101664D+02 **** Warning!!: The smallest alpha delta epsilon is 0.45168740D-01 Leave Link 801 at Fri Sep 19 12:59:47 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l1101.exe) Using compressed storage, NAtomX= 21. Will process 22 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6683 LenP2D= 27556. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Fri Sep 19 13:00:24 2008, MaxMem= 1009254400 cpu: 106.5 (Enter /share/apps//g03/l1102.exe) Use density number 0. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Sep 19 13:00:35 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 21. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 1009254230. G2DrvN: will do 22 centers at a time, making 1 passes doing MaxLOS=2. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Fri Sep 19 13:34:48 2008, MaxMem= 1009254400 cpu: 8145.4 (Enter /share/apps//g03/l1002.exe) Minotr: Closed-shell wavefunction. DoAtom=TTTTTTTTTTTTTTTTTTTTT Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F. MDV= 1009254209 using IRadAn= 1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 66 IRICut= 66 DoRegI=T DoRafI=T ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. There are 66 degrees of freedom in the 1st order CPHF. 63 vectors were produced by pass 0. AX will form 63 AO Fock derivatives at one time. 63 vectors were produced by pass 1. 63 vectors were produced by pass 2. 63 vectors were produced by pass 3. 63 vectors were produced by pass 4. 60 vectors were produced by pass 5. 36 vectors were produced by pass 6. 6 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 2.96D-15 Conv= 1.00D-12. Inverted reduced A of dimension 423 with in-core refinement. Isotropic polarizability for W= 0.000000 497.95 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Fri Sep 19 14:26:45 2008, MaxMem= 1009254400 cpu: 12298.9 (Enter /share/apps//g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.37740 -10.26296 -10.26263 -10.24747 -10.23829 Alpha occ. eigenvalues -- -10.23825 -3.60229 -3.60214 -3.60214 -3.60198 Alpha occ. eigenvalues -- -3.60181 -3.60173 -3.60163 -3.60155 -3.58408 Alpha occ. eigenvalues -- -3.57549 -2.24292 -2.24234 -2.24233 -2.24232 Alpha occ. eigenvalues -- -2.24222 -2.24188 -2.24179 -2.24119 -2.24081 Alpha occ. eigenvalues -- -2.24041 -2.24037 -2.24004 -2.23976 -2.23949 Alpha occ. eigenvalues -- -2.23948 -2.23947 -2.23918 -2.23909 -2.23908 Alpha occ. eigenvalues -- -2.23884 -2.23872 -2.23865 -2.23854 -2.23846 Alpha occ. eigenvalues -- -2.22272 -2.22237 -2.22102 -2.21409 -2.21280 Alpha occ. eigenvalues -- -2.21271 -0.99276 -0.84397 -0.80358 -0.66986 Alpha occ. eigenvalues -- -0.66450 -0.56662 -0.52004 -0.50354 -0.46947 Alpha occ. eigenvalues -- -0.44408 -0.43645 -0.40099 -0.36728 -0.36605 Alpha occ. eigenvalues -- -0.36560 -0.36447 -0.36193 -0.36011 -0.35986 Alpha occ. eigenvalues -- -0.35598 -0.35503 -0.35475 -0.35444 -0.35386 Alpha occ. eigenvalues -- -0.35129 -0.35107 -0.34380 -0.34327 -0.33885 Alpha occ. eigenvalues -- -0.33868 -0.33735 -0.33408 -0.33278 -0.33267 Alpha occ. eigenvalues -- -0.33246 -0.32903 -0.32870 -0.32759 -0.32490 Alpha occ. eigenvalues -- -0.32407 -0.32142 -0.31736 -0.31702 -0.31236 Alpha occ. eigenvalues -- -0.31184 -0.31161 -0.30961 -0.30923 -0.30909 Alpha occ. eigenvalues -- -0.30735 -0.30494 -0.30235 -0.30230 -0.30157 Alpha occ. eigenvalues -- -0.30128 -0.29938 -0.29921 -0.29645 -0.29499 Alpha occ. eigenvalues -- -0.29388 -0.29366 -0.29316 -0.29058 -0.28957 Alpha occ. eigenvalues -- -0.28956 -0.27557 -0.21920 -0.19417 -0.19387 Alpha occ. eigenvalues -- -0.13433 Alpha virt. eigenvalues -- -0.08916 -0.08899 -0.07554 -0.07523 -0.06445 Alpha virt. eigenvalues -- -0.04898 -0.04819 -0.02895 -0.00897 -0.00641 Alpha virt. eigenvalues -- 0.00081 0.00653 0.00666 0.01473 0.01490 Alpha virt. eigenvalues -- 0.01729 0.01987 0.02009 0.03541 0.04215 Alpha virt. eigenvalues -- 0.04942 0.05036 0.05254 0.05824 0.06206 Alpha virt. eigenvalues -- 0.06345 0.06394 0.06769 0.07121 0.07643 Alpha virt. eigenvalues -- 0.07917 0.07939 0.08223 0.08356 0.08610 Alpha virt. eigenvalues -- 0.09749 0.09926 0.10021 0.10025 0.10085 Alpha virt. eigenvalues -- 0.10356 0.10423 0.10911 0.10983 0.11675 Alpha virt. eigenvalues -- 0.11784 0.12117 0.12175 0.12255 0.12287 Alpha virt. eigenvalues -- 0.13747 0.13829 0.15778 0.16195 0.17040 Alpha virt. eigenvalues -- 0.19935 0.21042 0.21235 0.21306 0.21614 Alpha virt. eigenvalues -- 0.21623 0.21833 0.24185 0.24705 0.25641 Alpha virt. eigenvalues -- 0.25810 0.26157 0.27257 0.27439 0.28675 Alpha virt. eigenvalues -- 0.28718 0.29930 0.30174 0.30852 0.31618 Alpha virt. eigenvalues -- 0.31982 0.32896 0.34487 0.34758 0.35841 Alpha virt. eigenvalues -- 0.37003 0.37054 0.37660 0.39107 0.40990 Alpha virt. eigenvalues -- 0.42593 0.43155 0.45009 0.45496 0.48402 Alpha virt. eigenvalues -- 0.53052 0.54912 0.55841 0.56876 0.56955 Alpha virt. eigenvalues -- 0.57149 0.57408 0.58275 0.58539 0.59137 Alpha virt. eigenvalues -- 0.59893 0.61052 0.63541 0.63963 0.66758 Alpha virt. eigenvalues -- 0.67048 0.67218 0.67427 0.67481 0.67864 Alpha virt. eigenvalues -- 0.67943 0.69680 0.71576 0.72254 0.72633 Alpha virt. eigenvalues -- 0.73496 0.74196 0.74253 0.74938 0.76670 Alpha virt. eigenvalues -- 0.76740 0.76778 0.79678 0.83023 0.85997 Alpha virt. eigenvalues -- 0.88170 0.89585 0.89598 0.90307 0.92048 Alpha virt. eigenvalues -- 0.92806 0.94082 0.94321 0.94907 0.95140 Alpha virt. eigenvalues -- 1.00566 1.00579 1.03144 1.03945 1.04681 Alpha virt. eigenvalues -- 1.06237 1.06892 1.08383 1.08960 1.09061 Alpha virt. eigenvalues -- 1.09458 1.12476 1.12589 1.13212 1.13256 Alpha virt. eigenvalues -- 1.13305 1.14219 1.19987 1.20980 1.21104 Alpha virt. eigenvalues -- 1.38621 1.45662 1.52020 1.59024 1.65348 Alpha virt. eigenvalues -- 1.67395 1.82531 1.83485 2.59704 2.80844 Alpha virt. eigenvalues -- 2.83936 3.41572 3.91678 Molecular Orbital Coefficients 112 113 114 115 116 O O O O O EIGENVALUES -- -0.27557 -0.21920 -0.19417 -0.19387 -0.13433 1 1 Ag 1S 0.00065 0.00036 0.00000 0.00000 0.00751 2 2S -0.17915 -0.21829 0.00005 0.00001 0.31720 3 3S -0.07877 -0.02861 0.00016 0.00023 0.06913 4 4PX 0.00003 0.00000 -0.00064 0.02501 0.00015 5 4PY 0.00005 -0.00003 0.02399 0.00062 0.00017 6 4PZ -0.03224 0.04739 0.00000 -0.00003 -0.03141 7 5PX 0.00009 -0.00005 0.00128 -0.04980 -0.00014 8 5PY -0.00004 0.00003 -0.04701 -0.00122 -0.00028 9 5PZ 0.05193 -0.06666 0.00000 0.00008 0.03237 10 6PX -0.00028 0.00011 -0.00007 0.00259 -0.00071 11 6PY 0.00007 -0.00001 0.00527 0.00014 -0.00014 12 6PZ -0.01265 0.00593 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0.06589 0.00001 0.04712 0.00080 274 4PY 0.00000 0.00001 0.05488 0.00000 0.00000 275 4PZ 0.01484 0.04346 0.00000 -0.00356 -0.00374 276 5PX -0.02965 0.00042 0.00000 0.01344 0.00370 277 5PY 0.00000 0.00000 0.02980 0.00000 0.00000 278 5PZ 0.00499 -0.00454 0.00000 0.00363 -0.00247 279 19 H 1S 0.00009 0.00001 0.00000 0.00000 0.00051 280 2S 0.00101 0.00092 0.00000 0.00009 0.00097 281 20 H 1S 0.03111 0.10324 0.00000 0.02948 0.02701 282 2S -0.01671 0.06531 0.00000 0.01508 0.01169 283 21 H 1S -0.00230 -0.00039 0.00000 -0.00129 0.00240 284 2S -0.00579 -0.00502 0.00000 -0.01159 0.00230 266 267 268 269 270 266 5PY 0.06618 267 5PZ 0.00000 0.03651 268 17 H 1S 0.00000 -0.00113 0.21294 269 2S 0.00000 -0.00160 0.08416 0.10213 270 18 C 1S 0.00000 0.00149 0.00000 0.00000 2.07888 271 2S 0.00000 -0.01155 0.00000 0.00009 -0.03773 272 3S 0.00000 -0.01311 0.00006 0.00044 -0.03062 273 4PX 0.00000 0.00860 0.00000 0.00044 0.00000 274 4PY 0.03067 0.00000 0.00000 0.00000 0.00000 275 4PZ 0.00000 0.00337 0.00000 0.00035 0.00000 276 5PX 0.00000 -0.00512 0.00037 0.00223 0.00000 277 5PY 0.02381 0.00000 0.00000 0.00000 0.00000 278 5PZ 0.00000 -0.00681 0.00018 0.00036 0.00000 279 19 H 1S 0.00000 0.00015 0.00000 0.00000 0.00000 280 2S 0.00000 0.00081 0.00000 0.00000 0.00013 281 20 H 1S 0.00000 0.00568 -0.00001 -0.00007 0.00000 282 2S 0.00000 0.00155 0.00003 0.00200 0.00013 283 21 H 1S 0.00000 -0.00232 0.00000 0.00000 -0.00228 284 2S 0.00000 0.00111 0.00000 -0.00007 0.00025 271 272 273 274 275 271 2S 0.37894 272 3S 0.21600 0.21304 273 4PX 0.00000 0.00000 0.57024 274 4PY 0.00000 0.00000 0.00000 0.46507 275 4PZ 0.00000 0.00000 0.00000 0.00000 0.59801 276 5PX 0.00000 0.00000 0.00215 0.00000 0.00000 277 5PY 0.00000 0.00000 0.00000 0.08368 0.00000 278 5PZ 0.00000 0.00000 0.00000 0.00000 0.04561 279 19 H 1S -0.00021 -0.00227 -0.00162 0.00000 0.00001 280 2S -0.00179 -0.00626 -0.01817 0.00000 -0.00013 281 20 H 1S -0.00020 -0.00227 -0.00161 0.00000 0.00001 282 2S -0.00175 -0.00633 -0.01803 0.00000 -0.00015 283 21 H 1S 0.03906 0.03265 0.00000 0.00000 0.13343 284 2S 0.00037 -0.00754 0.00000 0.00000 0.08137 276 277 278 279 280 276 5PX 0.04415 277 5PY 0.00000 0.05249 278 5PZ 0.00000 0.00000 0.04197 279 19 H 1S 0.00231 0.00000 0.00046 0.20958 280 2S 0.00868 0.00000 0.00033 0.08188 0.09916 281 20 H 1S 0.00231 0.00000 0.00049 0.00000 0.00000 282 2S 0.00870 0.00000 0.00035 0.00000 -0.00008 283 21 H 1S 0.00000 0.00000 0.03241 -0.00001 -0.00033 284 2S 0.00000 0.00000 0.01524 -0.00035 -0.00117 281 282 283 284 281 20 H 1S 0.20960 282 2S 0.08195 0.09917 283 21 H 1S -0.00001 -0.00032 0.21061 284 2S -0.00034 -0.00115 0.08302 0.09949 Gross orbital populations: 1 1 1 Ag 1S 1.98715 2 2S 0.75896 3 3S 0.18535 4 4PX 1.99789 5 4PY 1.99791 6 4PZ 1.99924 7 5PX 0.04621 8 5PY 0.04217 9 5PZ 0.16978 10 6PX 0.02416 11 6PY 0.00220 12 6PZ 0.01532 13 7D 0 1.68434 14 7D+1 1.66624 15 7D-1 1.66621 16 7D+2 1.68491 17 7D-2 1.67553 18 8D 0 0.28703 19 8D+1 0.29623 20 8D-1 0.29305 21 8D+2 0.30577 22 8D-2 0.30008 23 2 Ag 1S 1.98904 24 2S 0.88458 25 3S 0.34998 26 4PX 1.99788 27 4PY 1.99789 28 4PZ 1.99815 29 5PX 0.03486 30 5PY 0.03555 31 5PZ 0.08229 32 6PX -0.00559 33 6PY -0.00399 34 6PZ 0.01802 35 7D 0 1.68105 36 7D+1 1.66395 37 7D-1 1.66517 38 7D+2 1.67486 39 7D-2 1.68480 40 8D 0 0.30431 41 8D+1 0.29567 42 8D-1 0.29590 43 8D+2 0.29936 44 8D-2 0.30556 45 3 Ag 1S 1.98773 46 2S 0.67250 47 3S 0.09275 48 4PX 1.99804 49 4PY 1.99805 50 4PZ 1.99843 51 5PX 0.06697 52 5PY 0.10866 53 5PZ 0.17411 54 6PX -0.00381 55 6PY -0.00392 56 6PZ 0.00105 57 7D 0 1.67447 58 7D+1 1.68801 59 7D-1 1.67340 60 7D+2 1.68776 61 7D-2 1.67618 62 8D 0 0.29313 63 8D+1 0.29431 64 8D-1 0.29529 65 8D+2 0.29869 66 8D-2 0.29181 67 4 Ag 1S 1.98774 68 2S 0.67349 69 3S 0.09382 70 4PX 1.99804 71 4PY 1.99805 72 4PZ 1.99842 73 5PX 0.06714 74 5PY 0.10871 75 5PZ 0.17236 76 6PX -0.00356 77 6PY -0.00392 78 6PZ 0.00189 79 7D 0 1.67452 80 7D+1 1.68803 81 7D-1 1.67337 82 7D+2 1.68775 83 7D-2 1.67612 84 8D 0 0.29316 85 8D+1 0.29435 86 8D-1 0.29532 87 8D+2 0.29869 88 8D-2 0.29182 89 5 Ag 1S 1.98781 90 2S 0.67631 91 3S 0.11591 92 4PX 1.99804 93 4PY 1.99804 94 4PZ 1.99842 95 5PX 0.10599 96 5PY 0.06852 97 5PZ 0.17036 98 6PX -0.00363 99 6PY -0.00257 100 6PZ -0.00135 101 7D 0 1.67453 102 7D+1 1.67366 103 7D-1 1.68810 104 7D+2 1.68789 105 7D-2 1.67575 106 8D 0 0.29336 107 8D+1 0.29527 108 8D-1 0.29441 109 8D+2 0.29876 110 8D-2 0.29184 111 6 Ag 1S 1.98737 112 2S 0.67802 113 3S 0.08433 114 4PX 1.99804 115 4PY 1.99804 116 4PZ 1.99849 117 5PX 0.09102 118 5PY 0.09104 119 5PZ 0.18604 120 6PX -0.00397 121 6PY -0.00308 122 6PZ 0.00361 123 7D 0 1.67294 124 7D+1 1.67990 125 7D-1 1.67964 126 7D+2 1.67547 127 7D-2 1.68802 128 8D 0 0.29365 129 8D+1 0.29475 130 8D-1 0.29468 131 8D+2 0.29153 132 8D-2 0.29821 133 7 Ag 1S 1.98736 134 2S 0.67757 135 3S 0.08286 136 4PX 1.99804 137 4PY 1.99804 138 4PZ 1.99849 139 5PX 0.09072 140 5PY 0.09110 141 5PZ 0.18742 142 6PX -0.00413 143 6PY -0.00305 144 6PZ 0.00311 145 7D 0 1.67288 146 7D+1 1.67988 147 7D-1 1.67964 148 7D+2 1.67549 149 7D-2 1.68800 150 8D 0 0.29362 151 8D+1 0.29476 152 8D-1 0.29461 153 8D+2 0.29152 154 8D-2 0.29821 155 8 Ag 1S 1.98736 156 2S 0.67797 157 3S 0.08399 158 4PX 1.99804 159 4PY 1.99804 160 4PZ 1.99849 161 5PX 0.09071 162 5PY 0.09123 163 5PZ 0.18645 164 6PX -0.00413 165 6PY -0.00298 166 6PZ 0.00299 167 7D 0 1.67291 168 7D+1 1.67985 169 7D-1 1.67968 170 7D+2 1.67549 171 7D-2 1.68801 172 8D 0 0.29364 173 8D+1 0.29480 174 8D-1 0.29461 175 8D+2 0.29152 176 8D-2 0.29821 177 9 Ag 1S 1.98737 178 2S 0.67845 179 3S 0.08451 180 4PX 1.99804 181 4PY 1.99804 182 4PZ 1.99849 183 5PX 0.09097 184 5PY 0.09123 185 5PZ 0.18518 186 6PX -0.00396 187 6PY -0.00293 188 6PZ 0.00392 189 7D 0 1.67296 190 7D+1 1.67988 191 7D-1 1.67965 192 7D+2 1.67547 193 7D-2 1.68802 194 8D 0 0.29367 195 8D+1 0.29479 196 8D-1 0.29468 197 8D+2 0.29153 198 8D-2 0.29821 199 10 Ag 1S 1.98780 200 2S 0.67569 201 3S 0.11475 202 4PX 1.99804 203 4PY 1.99804 204 4PZ 1.99842 205 5PX 0.10601 206 5PY 0.06849 207 5PZ 0.17175 208 6PX -0.00362 209 6PY -0.00269 210 6PZ -0.00188 211 7D 0 1.67448 212 7D+1 1.67365 213 7D-1 1.68808 214 7D+2 1.68789 215 7D-2 1.67579 216 8D 0 0.29334 217 8D+1 0.29523 218 8D-1 0.29438 219 8D+2 0.29875 220 8D-2 0.29183 221 11 N 1S 1.99872 222 2S 0.86882 223 3S 0.72774 224 4PX 0.95962 225 4PY 0.84679 226 4PZ 1.16834 227 5PX -0.11044 228 5PY 0.32583 229 5PZ 0.31537 230 12 C 1S 1.99813 231 2S 0.76026 232 3S 0.47837 233 4PX 0.91874 234 4PY 0.73758 235 4PZ 0.93946 236 5PX 0.11705 237 5PY 0.20703 238 5PZ 0.06569 239 13 C 1S 1.99813 240 2S 0.76040 241 3S 0.47645 242 4PX 0.91935 243 4PY 0.73832 244 4PZ 0.94089 245 5PX 0.11626 246 5PY 0.20645 247 5PZ 0.06597 248 14 C 1S 1.99818 249 2S 0.74891 250 3S 0.49843 251 4PX 0.95246 252 4PY 0.75002 253 4PZ 0.93030 254 5PX 0.08243 255 5PY 0.24506 256 5PZ -0.02750 257 15 H 1S 0.52297 258 2S 0.23150 259 16 C 1S 1.99818 260 2S 0.74880 261 3S 0.49975 262 4PX 0.95177 263 4PY 0.74961 264 4PZ 0.92990 265 5PX 0.08469 266 5PY 0.24539 267 5PZ -0.02828 268 17 H 1S 0.52314 269 2S 0.23114 270 18 C 1S 1.99817 271 2S 0.75486 272 3S 0.49399 273 4PX 0.93059 274 4PY 0.71492 275 4PZ 0.96249 276 5PX -0.06263 277 5PY 0.22823 278 5PZ 0.14716 279 19 H 1S 0.51946 280 2S 0.24105 281 20 H 1S 0.51952 282 2S 0.24146 283 21 H 1S 0.52103 284 2S 0.23512 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.661860 -0.008673 -0.001383 -0.001529 0.002505 0.089893 2 Ag -0.008673 18.957111 0.085812 0.085230 0.075574 -0.005615 3 Ag -0.001383 0.085812 18.623782 0.015059 0.051364 0.056550 4 Ag -0.001529 0.085230 0.015059 18.625314 0.052034 0.012380 5 Ag 0.002505 0.075574 0.051364 0.052034 18.631834 0.063522 6 Ag 0.089893 -0.005615 0.056550 0.012380 0.063522 18.631841 7 Ag 0.090079 -0.005285 0.012469 0.056359 0.063190 0.046882 8 Ag 0.089644 -0.005336 0.012468 0.056631 0.013047 0.017297 9 Ag 0.089782 -0.005791 0.056586 0.012375 0.013037 0.058008 10 Ag 0.002594 0.076239 0.050992 0.051547 0.019724 0.013065 11 N 0.054990 0.000021 0.000357 0.000381 -0.000569 -0.004522 12 C -0.002315 0.000002 -0.000054 -0.000134 0.000044 -0.002590 13 C -0.003057 0.000002 -0.000132 -0.000055 0.000045 0.002347 14 C -0.002433 0.000000 0.000000 0.000062 -0.000022 -0.000649 15 H 0.012360 -0.000001 -0.000021 -0.000294 0.000049 0.001962 16 C -0.002360 0.000000 0.000062 0.000000 -0.000022 0.000654 17 H 0.012281 -0.000001 -0.000295 -0.000025 0.000051 -0.003165 18 C -0.003709 0.000000 -0.000002 -0.000002 0.000000 0.000014 19 H 0.002395 0.000000 0.000000 -0.000011 0.000001 0.000152 20 H 0.002403 0.000000 -0.000011 0.000000 0.000001 -0.000292 21 H 0.000367 0.000000 0.000000 0.000000 0.000000 -0.000015 7 8 9 10 11 12 1 Ag 0.090079 0.089644 0.089782 0.002594 0.054990 -0.002315 2 Ag -0.005285 -0.005336 -0.005791 0.076239 0.000021 0.000002 3 Ag 0.012469 0.012468 0.056586 0.050992 0.000357 -0.000054 4 Ag 0.056359 0.056631 0.012375 0.051547 0.000381 -0.000134 5 Ag 0.063190 0.013047 0.013037 0.019724 -0.000569 0.000044 6 Ag 0.046882 0.017297 0.058008 0.013065 -0.004522 -0.002590 7 Ag 18.630885 0.057362 0.017246 0.013083 -0.004410 0.002332 8 Ag 0.057362 18.631486 0.047249 0.063109 -0.004261 0.002256 9 Ag 0.017246 0.047249 18.632532 0.063259 -0.004640 -0.002602 10 Ag 0.013083 0.063109 0.063259 18.631021 -0.000576 0.000042 11 N -0.004410 -0.004261 -0.004640 -0.000576 6.297722 0.468169 12 C 0.002332 0.002256 -0.002602 0.000042 0.468169 5.302107 13 C -0.002636 -0.002613 0.002405 0.000046 0.466793 -0.212848 14 C 0.000663 0.000683 -0.000654 -0.000022 -0.042921 0.453610 15 H -0.003244 -0.003274 0.001968 0.000046 -0.026440 0.328104 16 C -0.000642 -0.000627 0.000641 -0.000022 -0.042978 -0.030184 17 H 0.001949 0.001916 -0.003117 0.000056 -0.026713 0.006799 18 C 0.000007 0.000005 0.000016 0.000000 -0.036650 -0.077920 19 H -0.000294 -0.000292 0.000154 0.000001 0.003604 -0.017714 20 H 0.000155 0.000152 -0.000294 0.000001 0.003630 0.000918 21 H -0.000013 -0.000013 -0.000016 0.000000 -0.000200 0.004292 13 14 15 16 17 18 1 Ag -0.003057 -0.002433 0.012360 -0.002360 0.012281 -0.003709 2 Ag 0.000002 0.000000 -0.000001 0.000000 -0.000001 0.000000 3 Ag -0.000132 0.000000 -0.000021 0.000062 -0.000295 -0.000002 4 Ag -0.000055 0.000062 -0.000294 0.000000 -0.000025 -0.000002 5 Ag 0.000045 -0.000022 0.000049 -0.000022 0.000051 0.000000 6 Ag 0.002347 -0.000649 0.001962 0.000654 -0.003165 0.000014 7 Ag -0.002636 0.000663 -0.003244 -0.000642 0.001949 0.000007 8 Ag -0.002613 0.000683 -0.003274 -0.000627 0.001916 0.000005 9 Ag 0.002405 -0.000654 0.001968 0.000641 -0.003117 0.000016 10 Ag 0.000046 -0.000022 0.000046 -0.000022 0.000056 0.000000 11 N 0.466793 -0.042921 -0.026440 -0.042978 -0.026713 -0.036650 12 C -0.212848 0.453610 0.328104 -0.030184 0.006799 -0.077920 13 C 5.303508 -0.029659 0.006832 0.453152 0.328274 -0.077523 14 C -0.029659 5.085221 -0.052263 -0.057566 -0.001041 0.532638 15 H 0.006832 -0.052263 0.483398 -0.001037 -0.000070 0.004524 16 C 0.453152 -0.057566 -0.001037 5.087391 -0.052400 0.532805 17 H 0.328274 -0.001041 -0.000070 -0.052400 0.483384 0.004513 18 C -0.077523 0.532638 0.004524 0.532805 0.004513 5.000967 19 H 0.000907 0.312965 0.001936 0.004660 0.000005 -0.018513 20 H -0.017818 0.004654 0.000005 0.313088 0.001950 -0.018347 21 H 0.004250 -0.024968 -0.000072 -0.024807 -0.000071 0.324964 19 20 21 1 Ag 0.002395 0.002403 0.000367 2 Ag 0.000000 0.000000 0.000000 3 Ag 0.000000 -0.000011 0.000000 4 Ag -0.000011 0.000000 0.000000 5 Ag 0.000001 0.000001 0.000000 6 Ag 0.000152 -0.000292 -0.000015 7 Ag -0.000294 0.000155 -0.000013 8 Ag -0.000292 0.000152 -0.000013 9 Ag 0.000154 -0.000294 -0.000016 10 Ag 0.000001 0.000001 0.000000 11 N 0.003604 0.003630 -0.000200 12 C -0.017714 0.000918 0.004292 13 C 0.000907 -0.017818 0.004250 14 C 0.312965 0.004654 -0.024968 15 H 0.001936 0.000005 -0.000072 16 C 0.004660 0.313088 -0.024807 17 H 0.000005 0.001950 -0.000071 18 C -0.018513 -0.018347 0.324964 19 H 0.472491 -0.000080 -0.001861 20 H -0.000080 0.472684 -0.001824 21 H -0.001861 -0.001824 0.476134 Mulliken atomic charges: 1 1 Ag -0.085693 2 Ag -0.249289 3 Ag 0.036397 4 Ag 0.034677 5 Ag 0.014590 6 Ag 0.022281 7 Ag 0.023863 8 Ag 0.023112 9 Ag 0.021855 10 Ag 0.015795 11 N -0.100786 12 C -0.222316 13 C -0.222221 14 C -0.178298 15 H 0.245532 16 C -0.179807 17 H 0.245720 18 C -0.167787 19 H 0.239494 20 H 0.239026 21 H 0.243854 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.085693 2 Ag -0.249289 3 Ag 0.036397 4 Ag 0.034677 5 Ag 0.014590 6 Ag 0.022281 7 Ag 0.023863 8 Ag 0.023112 9 Ag 0.021855 10 Ag 0.015795 11 N -0.100786 12 C 0.023216 13 C 0.023499 14 C 0.061196 15 H 0.000000 16 C 0.059219 17 H 0.000000 18 C 0.076067 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 Ag 0.158452 2 Ag -0.326872 3 Ag 0.053668 4 Ag 0.052212 5 Ag 0.049229 6 Ag 0.036455 7 Ag 0.036664 8 Ag 0.036657 9 Ag 0.036063 10 Ag 0.050350 11 N -0.576088 12 C 0.123867 13 C 0.124895 14 C -0.115933 15 H 0.089875 16 C -0.116921 17 H 0.090190 18 C 0.075986 19 H 0.039620 20 H 0.039491 21 H 0.042139 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag 0.158452 2 Ag -0.326872 3 Ag 0.053668 4 Ag 0.052212 5 Ag 0.049229 6 Ag 0.036455 7 Ag 0.036664 8 Ag 0.036657 9 Ag 0.036063 10 Ag 0.050350 11 N -0.576088 12 C 0.213743 13 C 0.215085 14 C -0.076313 15 H 0.000000 16 C -0.077431 17 H 0.000000 18 C 0.118124 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 16644.1721 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0046 Y= -0.0011 Z= -9.5363 Tot= 9.5363 Quadrupole moment (field-independent basis, Debye-Ang): XX= -226.6179 YY= -236.3590 ZZ= -240.6678 XY= 0.0427 XZ= -0.0514 YZ= -0.0652 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.9303 YY= -1.8108 ZZ= -6.1195 XY= 0.0427 XZ= -0.0514 YZ= -0.0652 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2903 YYY= 0.1018 ZZZ= -2217.6790 XYY= -0.0869 XXY= 0.0317 XXZ= -627.6591 XZZ= -1.0376 YZZ= -0.4774 YYZ= -587.9874 XYZ= -0.1867 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2395.3066 YYYY= -2215.9145 ZZZZ=-25229.3919 XXXY= -0.1788 XXXZ= -4.6180 YYYX= -0.5035 YYYZ= -1.3854 ZZZX= -9.1582 ZZZY= -5.3764 XXYY= -781.9166 XXZZ= -4267.2588 YYZZ= -4381.5637 XXYZ= -0.4559 YYXZ= -1.6445 ZZXY= 0.5773 N-N= 3.261226931353D+03 E-N=-1.023205923681D+04 KE= 7.867228029831D+02 Orbital energies and kinetic energies (alpha): 1 2 112 O -0.27557 2.68062 113 O -0.21920 0.94830 114 O -0.19417 0.89047 115 O -0.19387 0.88691 116 O -0.13433 0.69862 117 V -0.08916 0.57974 118 V -0.08899 0.59106 119 V -0.07554 0.50197 120 V -0.07523 0.50344 121 V -0.06445 1.54036 Total kinetic energy from orbitals= 7.867228029831D+02 Exact polarizability: 409.081 0.138 378.299 0.466 0.231 706.459 Approx polarizability:1086.966 0.3591006.489 0.771 0.3341515.133 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Sep 19 14:26:57 2008, MaxMem= 1009254400 cpu: 6.7 (Enter /share/apps//g03/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 7261 LenP2D= 41223. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Fri Sep 19 14:28:03 2008, MaxMem= 1009254400 cpu: 219.1 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Sep 19 14:28:14 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral second derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Fri Sep 19 15:09:44 2008, MaxMem= 1009254400 cpu: 9892.8 (Enter /share/apps//g03/l716.exe) Dipole =-1.82887006D-03-4.48123890D-04-3.75186480D+00 Polarizability= 4.09081338D+02 1.37650931D-01 3.78299268D+02 4.66452506D-01 2.30540915D-01 7.06458985D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000054620 -0.000032061 -0.000041497 2 47 0.000027834 0.000018828 -0.000152321 3 47 -0.000122255 -0.000004878 -0.000033854 4 47 0.000103329 -0.000012956 -0.000030425 5 47 -0.000016892 0.000077374 -0.000248609 6 47 -0.000088595 0.000081873 0.000126262 7 47 0.000096964 0.000057239 0.000133619 8 47 0.000085437 -0.000050230 0.000120794 9 47 -0.000075708 -0.000076984 0.000113791 10 47 -0.000011526 -0.000069653 -0.000188930 11 7 -0.003341630 -0.000000779 0.010491324 12 6 -0.009839266 -0.000053400 0.006394871 13 6 0.011891589 0.000047236 0.004749060 14 6 -0.010082451 -0.000034865 -0.004457182 15 1 -0.000804929 -0.000004523 0.000032686 16 6 0.008217564 0.000043736 -0.006886612 17 1 0.001172654 0.000008976 -0.000068233 18 6 0.002706810 0.000002338 -0.010331863 19 1 0.000086046 -0.000002730 0.000237467 20 1 -0.000134892 -0.000001076 0.000026364 21 1 0.000184536 0.000006533 0.000013289 ------------------------------------------------------------------- Cartesian Forces: Max 0.011891589 RMS 0.003509363 Leave Link 716 at Fri Sep 19 15:09:55 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014565584 RMS 0.001894286 Search for a local minimum. Step number 1 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.00192 -0.00171 -0.00007 -0.00001 0.00003 Eigenvalues --- 0.00087 0.00092 0.00190 0.00391 0.00597 Eigenvalues --- 0.00604 0.00606 0.00694 0.00911 0.00925 Eigenvalues --- 0.00959 0.00983 0.01168 0.01222 0.01232 Eigenvalues --- 0.01244 0.01538 0.01642 0.01743 0.01761 Eigenvalues --- 0.01825 0.01940 0.01951 0.01952 0.02076 Eigenvalues --- 0.02279 0.02355 0.02520 0.02633 0.02784 Eigenvalues --- 0.02900 0.03250 0.03260 0.11148 0.11658 Eigenvalues --- 0.12474 0.13297 0.13592 0.19178 0.20887 Eigenvalues --- 0.21747 0.31659 0.36348 0.36490 0.36620 Eigenvalues --- 0.36713 0.36760 0.43330 0.44048 0.50774 Eigenvalues --- 0.52903 0.557481000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.91970435D-03. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.015 Iteration 1 RMS(Cart)= 0.01577481 RMS(Int)= 0.00057775 Iteration 2 RMS(Cart)= 0.00045978 RMS(Int)= 0.00046352 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00046352 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.64915 -0.00006 0.00000 -0.06165 -0.06149 5.58766 R2 5.63985 -0.00005 0.00000 -0.05850 -0.05833 5.58152 R3 5.64578 -0.00004 0.00000 0.05951 0.05961 5.70538 R4 5.65307 -0.00005 0.00000 0.06118 0.06128 5.71435 R5 4.70980 -0.00020 0.00000 -0.00058 -0.00058 4.70922 R6 5.63718 -0.00008 0.00000 -0.00037 -0.00017 5.63700 R7 5.64645 -0.00006 0.00000 -0.00142 -0.00122 5.64523 R8 5.68454 -0.00002 0.00000 0.11150 0.11144 5.79597 R9 5.67631 -0.00004 0.00000 -0.10825 -0.10828 5.56802 R10 5.34215 -0.00003 0.00000 -0.00521 -0.00529 5.33686 R11 5.46227 -0.00007 0.00000 0.00854 0.00857 5.47084 R12 5.46183 -0.00008 0.00000 -0.00851 -0.00852 5.45331 R13 5.34264 -0.00002 0.00000 0.00527 0.00520 5.34784 R14 5.34187 -0.00003 0.00000 -0.00533 -0.00539 5.33647 R15 5.46191 -0.00007 0.00000 0.00865 0.00868 5.47059 R16 5.46115 -0.00007 0.00000 -0.00861 -0.00863 5.45252 R17 5.34200 -0.00002 0.00000 0.00552 0.00545 5.34745 R18 5.46717 -0.00012 0.00000 0.00009 0.00002 5.46718 R19 5.46863 -0.00013 0.00000 0.00008 0.00000 5.46863 R20 5.29659 -0.00004 0.00000 -0.00099 -0.00182 5.29477 R21 5.29530 -0.00003 0.00000 0.00011 0.00081 5.29611 R22 5.29480 -0.00002 0.00000 0.00017 0.00085 5.29565 R23 5.29679 -0.00003 0.00000 0.00097 0.00016 5.29695 R24 5.46721 -0.00011 0.00000 -0.00030 -0.00038 5.46683 R25 5.46564 -0.00010 0.00000 -0.00012 -0.00021 5.46544 R26 2.54798 0.01052 0.00000 0.00028 0.00029 2.54827 R27 2.54053 0.01457 0.00000 0.00039 0.00039 2.54093 R28 2.63682 0.01045 0.00000 0.00029 0.00029 2.63711 R29 2.05174 0.00069 0.00000 0.00002 0.00002 2.05176 R30 2.63583 0.01092 0.00000 0.00031 0.00031 2.63614 R31 2.05124 0.00094 0.00000 0.00002 0.00002 2.05126 R32 2.63754 0.01249 0.00000 0.00034 0.00033 2.63787 R33 2.05207 -0.00019 0.00000 -0.00001 -0.00001 2.05206 R34 2.64440 0.00888 0.00000 0.00024 0.00024 2.64464 R35 2.05196 -0.00013 0.00000 0.00000 0.00000 2.05196 R36 2.05357 -0.00001 0.00000 0.00000 0.00000 2.05356 A1 1.45015 0.00001 0.00000 -0.00038 -0.00057 1.44958 A2 2.41544 0.00000 0.00000 0.02684 0.02607 2.44152 A3 1.44989 0.00001 0.00000 0.00032 0.00013 1.45002 A4 2.41991 0.00000 0.00000 0.02648 0.02571 2.44562 A5 2.41757 0.00000 0.00000 -0.02681 -0.02728 2.39029 A6 2.41338 -0.00001 0.00000 -0.02669 -0.02720 2.38619 A7 1.45516 0.00001 0.00000 -0.00043 -0.00091 1.45424 A8 1.46688 0.00000 0.00000 0.00019 0.00016 1.46703 A9 2.09694 0.00000 0.00000 0.01703 0.01678 2.11372 A10 2.09538 -0.00001 0.00000 -0.01637 -0.01661 2.07877 A11 1.77401 -0.00001 0.00000 -0.00077 -0.00054 1.77347 A12 1.58407 0.00000 0.00000 0.00082 0.00126 1.58533 A13 1.77402 0.00000 0.00000 0.00135 0.00158 1.77560 A14 2.09583 -0.00001 0.00000 0.01735 0.01712 2.11294 A15 2.09453 -0.00001 0.00000 -0.01643 -0.01666 2.07787 A16 1.77467 -0.00001 0.00000 -0.00136 -0.00113 1.77354 A17 1.58424 0.00000 0.00000 0.00080 0.00123 1.58548 A18 1.77425 0.00000 0.00000 0.00189 0.00211 1.77637 A19 2.08069 -0.00001 0.00000 -0.01515 -0.01521 2.06548 A20 2.08191 -0.00001 0.00000 -0.01511 -0.01516 2.06675 A21 1.55749 0.00000 0.00000 0.00116 0.00072 1.55821 A22 1.76282 0.00001 0.00000 0.00266 0.00243 1.76525 A23 1.76274 0.00001 0.00000 0.00211 0.00188 1.76462 A24 2.10015 -0.00001 0.00000 0.01662 0.01653 2.11669 A25 2.10166 -0.00001 0.00000 -0.00004 -0.00003 2.10163 A26 1.77449 0.00000 0.00000 -0.00020 -0.00030 1.77419 A27 1.78340 0.00001 0.00000 -0.00397 -0.00390 1.77950 A28 1.57045 0.00000 0.00000 0.00103 0.00103 1.57148 A29 2.10036 -0.00001 0.00000 0.01583 0.01574 2.11610 A30 2.10415 -0.00001 0.00000 -0.00103 -0.00102 2.10313 A31 1.77409 0.00000 0.00000 -0.00082 -0.00090 1.77319 A32 1.78362 0.00000 0.00000 -0.00463 -0.00455 1.77906 A33 1.57118 0.00000 0.00000 -0.00066 -0.00066 1.57053 A34 2.09873 -0.00001 0.00000 -0.01602 -0.01607 2.08265 A35 2.10370 -0.00001 0.00000 0.00100 0.00102 2.10473 A36 1.77387 0.00000 0.00000 0.00030 0.00022 1.77409 A37 1.57050 0.00000 0.00000 0.00065 0.00065 1.57115 A38 1.78373 0.00000 0.00000 0.00520 0.00529 1.78902 A39 2.09905 -0.00001 0.00000 -0.01681 -0.01686 2.08220 A40 2.10189 -0.00001 0.00000 0.00042 0.00044 2.10233 A41 1.77472 0.00000 0.00000 -0.00040 -0.00049 1.77423 A42 1.57105 0.00000 0.00000 -0.00102 -0.00102 1.57003 A43 1.78398 0.00001 0.00000 0.00454 0.00463 1.78861 A44 2.08337 -0.00001 0.00000 0.01425 0.01417 2.09753 A45 2.08202 -0.00001 0.00000 0.01460 0.01452 2.09655 A46 1.55738 0.00000 0.00000 -0.00278 -0.00321 1.55416 A47 1.76320 0.00000 0.00000 -0.00322 -0.00346 1.75974 A48 1.76271 0.00001 0.00000 -0.00264 -0.00288 1.75983 A49 2.10919 -0.00054 0.00000 -0.00006 -0.00009 2.10910 A50 2.10503 -0.00036 0.00000 0.00002 -0.00001 2.10502 A51 2.06897 0.00091 0.00000 0.00003 0.00002 2.06899 A52 2.14031 -0.00143 0.00000 -0.00005 -0.00004 2.14027 A53 2.02735 0.00114 0.00000 0.00003 0.00003 2.02738 A54 2.11552 0.00030 0.00000 0.00001 0.00001 2.11553 A55 2.13933 -0.00096 0.00000 -0.00003 -0.00002 2.13930 A56 2.02720 0.00120 0.00000 0.00004 0.00003 2.02723 A57 2.11666 -0.00024 0.00000 -0.00001 -0.00001 2.11665 A58 2.07135 0.00071 0.00000 0.00002 0.00002 2.07137 A59 2.09420 -0.00053 0.00000 -0.00002 -0.00002 2.09418 A60 2.11764 -0.00018 0.00000 -0.00001 -0.00001 2.11763 A61 2.07287 -0.00006 0.00000 0.00000 0.00000 2.07287 A62 2.09299 0.00007 0.00000 0.00000 0.00000 2.09299 A63 2.11733 -0.00001 0.00000 0.00000 0.00000 2.11732 A64 2.07355 0.00084 0.00000 0.00002 0.00002 2.07357 A65 2.10441 -0.00023 0.00000 0.00000 0.00000 2.10441 A66 2.10523 -0.00061 0.00000 -0.00002 -0.00002 2.10521 D1 -0.59530 0.00000 0.00000 0.01676 0.01693 -0.57837 D2 0.60931 0.00001 0.00000 0.02104 0.02110 0.63041 D3 2.53990 -0.00001 0.00000 -0.03739 -0.03871 2.50119 D4 -2.53868 0.00000 0.00000 -0.03311 -0.03454 -2.57321 D5 0.59821 0.00000 0.00000 -0.01734 -0.01751 0.58070 D6 -0.60726 -0.00001 0.00000 -0.02092 -0.02096 -0.62822 D7 -2.54535 0.00000 0.00000 0.03736 0.03866 -2.50669 D8 2.53236 -0.00001 0.00000 0.03378 0.03521 2.56757 D9 -0.59941 0.00000 0.00000 -0.01647 -0.01627 -0.61568 D10 0.60553 0.00001 0.00000 -0.02007 -0.01997 0.58556 D11 2.54858 0.00001 0.00000 0.03742 0.03587 2.58445 D12 -2.52966 0.00002 0.00000 0.03382 0.03217 -2.49749 D13 0.59680 0.00000 0.00000 0.01640 0.01620 0.61300 D14 -0.60782 -0.00001 0.00000 0.02060 0.02049 -0.58733 D15 -2.54283 0.00000 0.00000 -0.03801 -0.03644 -2.57927 D16 2.53573 -0.00001 0.00000 -0.03381 -0.03214 2.50358 D17 2.35575 0.00001 0.00000 0.03424 0.03576 2.39151 D18 -0.78513 0.00001 0.00000 0.04735 0.04887 -0.73626 D19 0.78134 0.00000 0.00000 -0.04729 -0.04880 0.73254 D20 -2.35954 0.00000 0.00000 -0.03418 -0.03569 -2.39523 D21 -0.79542 -0.00001 0.00000 -0.04663 -0.04493 -0.84035 D22 2.34689 -0.00001 0.00000 -0.03352 -0.03182 2.31507 D23 -2.36320 0.00000 0.00000 0.03438 0.03266 -2.33053 D24 0.77911 0.00000 0.00000 0.04749 0.04577 0.82489 D25 -0.59311 0.00000 0.00000 0.04065 0.04093 -0.55219 D26 0.59637 0.00001 0.00000 0.04088 0.04058 0.63696 D27 0.59251 0.00000 0.00000 -0.03997 -0.04025 0.55226 D28 -0.59621 0.00000 0.00000 -0.04032 -0.04003 -0.63624 D29 0.59018 0.00001 0.00000 -0.00629 -0.00627 0.58391 D30 -0.58681 0.00000 0.00000 0.00529 0.00527 -0.58155 D31 0.58779 0.00000 0.00000 0.00545 0.00545 0.59324 D32 -0.59066 -0.00001 0.00000 -0.00568 -0.00568 -0.59634 D33 -1.05435 -0.00001 0.00000 -0.00094 -0.00098 -1.05533 D34 -0.00885 -0.00001 0.00000 0.00145 0.00137 -0.00748 D35 -0.00248 -0.00002 0.00000 -0.00029 -0.00026 -0.00274 D36 1.04303 -0.00002 0.00000 0.00210 0.00208 1.04511 D37 1.56074 0.00000 0.00000 -0.03568 -0.03616 1.52458 D38 0.44090 0.00000 0.00000 -0.02884 -0.02915 0.41175 D39 0.43571 0.00000 0.00000 -0.00831 -0.00866 0.42705 D40 -0.68413 0.00000 0.00000 -0.00147 -0.00165 -0.68578 D41 -1.56387 0.00000 0.00000 -0.03578 -0.03530 -1.59917 D42 -0.44294 0.00000 0.00000 -0.02899 -0.02868 -0.47162 D43 -0.43669 0.00000 0.00000 -0.00728 -0.00693 -0.44362 D44 0.68424 0.00001 0.00000 -0.00049 -0.00031 0.68393 D45 0.00248 0.00002 0.00000 0.00029 0.00026 0.00274 D46 -1.04293 0.00002 0.00000 0.00298 0.00300 -1.03993 D47 1.05469 0.00000 0.00000 -0.00006 -0.00003 1.05466 D48 0.00928 0.00001 0.00000 0.00263 0.00271 0.01199 D49 1.05482 0.00001 0.00000 0.00095 0.00098 1.05580 D50 0.00909 0.00001 0.00000 -0.00148 -0.00140 0.00768 D51 0.00248 0.00002 0.00000 0.00029 0.00026 0.00274 D52 -1.04325 0.00002 0.00000 -0.00214 -0.00212 -1.04537 D53 -1.56248 0.00001 0.00000 0.03577 0.03625 -1.52623 D54 -0.43927 0.00000 0.00000 0.02743 0.02773 -0.41154 D55 -0.43847 0.00001 0.00000 0.00884 0.00919 -0.42927 D56 0.68474 0.00000 0.00000 0.00050 0.00068 0.68542 D57 1.56539 0.00000 0.00000 0.03565 0.03518 1.60057 D58 0.44209 0.00000 0.00000 0.02787 0.02758 0.46967 D59 0.43905 -0.00001 0.00000 0.00736 0.00701 0.44606 D60 -0.68425 0.00000 0.00000 -0.00041 -0.00059 -0.68484 D61 -0.00248 -0.00002 0.00000 -0.00029 -0.00026 -0.00274 D62 1.04325 -0.00002 0.00000 -0.00302 -0.00304 1.04021 D63 -1.05510 0.00000 0.00000 0.00012 0.00009 -1.05501 D64 -0.00937 -0.00001 0.00000 -0.00261 -0.00269 -0.01206 D65 -1.56449 -0.00001 0.00000 -0.00638 -0.00653 -1.57101 D66 -0.43640 -0.00001 0.00000 0.01519 0.01513 -0.42127 D67 -0.45825 -0.00001 0.00000 -0.01909 -0.01934 -0.47759 D68 0.66984 -0.00001 0.00000 0.00248 0.00231 0.67215 D69 1.56135 0.00000 0.00000 0.00675 0.00686 1.56821 D70 0.43370 0.00000 0.00000 -0.01366 -0.01362 0.42008 D71 0.45743 0.00001 0.00000 0.01888 0.01911 0.47654 D72 -0.67022 0.00001 0.00000 -0.00153 -0.00137 -0.67158 D73 -0.00027 0.00000 0.00000 0.00058 0.00057 0.00031 D74 1.05274 0.00000 0.00000 -0.00243 -0.00250 1.05024 D75 -1.05311 0.00001 0.00000 0.00321 0.00328 -1.04983 D76 -0.00010 0.00000 0.00000 0.00020 0.00021 0.00010 D77 -1.05246 0.00001 0.00000 -0.00106 -0.00113 -1.05358 D78 0.00002 0.00000 0.00000 -0.00203 -0.00204 -0.00202 D79 0.00010 0.00000 0.00000 -0.00020 -0.00021 -0.00010 D80 1.05258 -0.00001 0.00000 -0.00117 -0.00112 1.05146 D81 1.05232 -0.00001 0.00000 0.00032 0.00039 1.05271 D82 0.00048 0.00000 0.00000 0.00090 0.00090 0.00138 D83 0.00010 0.00000 0.00000 -0.00020 -0.00021 -0.00010 D84 -1.05174 0.00001 0.00000 0.00037 0.00031 -1.05143 D85 -0.00008 0.00000 0.00000 0.00055 0.00055 0.00047 D86 1.05303 -0.00001 0.00000 0.00324 0.00318 1.05621 D87 -1.05321 0.00000 0.00000 -0.00248 -0.00243 -1.05564 D88 -0.00010 0.00000 0.00000 0.00020 0.00021 0.00010 D89 -1.56115 0.00000 0.00000 0.00624 0.00611 -1.55504 D90 -0.45607 -0.00001 0.00000 0.01750 0.01722 -0.43884 D91 -0.43572 0.00000 0.00000 -0.01376 -0.01379 -0.44951 D92 0.66936 -0.00001 0.00000 -0.00250 -0.00267 0.66669 D93 1.56425 0.00001 0.00000 -0.00660 -0.00645 1.55780 D94 0.45702 0.00001 0.00000 -0.01791 -0.01762 0.43939 D95 0.43738 0.00001 0.00000 0.01474 0.01477 0.45215 D96 -0.66986 0.00001 0.00000 0.00343 0.00360 -0.66626 D97 -3.14081 0.00000 0.00000 0.01292 0.01292 -3.12789 D98 0.00071 0.00000 0.00000 0.01209 0.01209 0.01281 D99 0.00008 0.00000 0.00000 0.00008 0.00008 0.00016 D100 -3.14158 0.00000 0.00000 -0.00075 -0.00075 3.14085 D101 3.14086 0.00000 0.00000 -0.01288 -0.01288 3.12798 D102 -0.00063 0.00000 0.00000 -0.01205 -0.01205 -0.01268 D103 -0.00003 0.00000 0.00000 -0.00007 -0.00007 -0.00010 D104 -3.14152 0.00000 0.00000 0.00076 0.00076 -3.14076 D105 -0.00010 0.00000 0.00000 -0.00011 -0.00011 -0.00021 D106 3.14159 0.00000 0.00000 -0.00018 -0.00018 3.14140 D107 3.14157 0.00000 0.00000 0.00076 0.00076 -3.14086 D108 0.00007 0.00000 0.00000 0.00069 0.00069 0.00075 D109 0.00001 0.00000 0.00000 0.00009 0.00009 0.00010 D110 -3.14158 0.00000 0.00000 0.00017 0.00017 -3.14141 D111 3.14149 0.00000 0.00000 -0.00078 -0.00078 3.14071 D112 -0.00010 0.00000 0.00000 -0.00070 -0.00070 -0.00080 D113 0.00007 0.00000 0.00000 0.00013 0.00013 0.00020 D114 3.14151 0.00000 0.00000 -0.00008 -0.00008 3.14143 D115 3.14157 0.00000 0.00000 0.00020 0.00020 -3.14142 D116 -0.00018 0.00000 0.00000 -0.00001 -0.00001 -0.00019 D117 -0.00003 0.00000 0.00000 -0.00012 -0.00012 -0.00015 D118 -3.14147 0.00000 0.00000 0.00009 0.00009 -3.14138 D119 3.14156 0.00000 0.00000 -0.00020 -0.00020 3.14136 D120 0.00012 0.00000 0.00000 0.00002 0.00002 0.00013 Item Value Threshold Converged? Maximum Force 0.014566 0.000002 NO RMS Force 0.001894 0.000001 NO Maximum Displacement 0.157610 0.000006 NO RMS Displacement 0.015739 0.000004 NO Predicted change in Energy=-1.149552D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Sep 19 15:10:07 2008, MaxMem= 1009254400 cpu: 2.2 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -0.006350 -0.075021 0.197954 2 47 0 0.006801 0.087089 7.122050 3 47 0 1.986207 -0.006784 4.892417 4 47 0 -1.982384 -0.005774 4.895253 5 47 0 0.001250 -2.015698 4.889262 6 47 0 1.399620 -1.411214 2.429741 7 47 0 -1.402250 -1.411194 2.431768 8 47 0 -1.401471 1.391136 2.438341 9 47 0 1.401555 1.391357 2.436601 10 47 0 0.002276 2.011299 4.890664 11 7 0 -0.003442 -0.015567 -2.293344 12 6 0 -1.160339 -0.012339 -2.986156 13 6 0 1.154604 -0.001971 -2.976493 14 6 0 -1.202072 0.004335 -4.380932 15 1 0 -2.071685 -0.024402 -2.396117 16 6 0 1.204068 0.015176 -4.370493 17 1 0 2.061776 -0.005963 -2.380427 18 6 0 0.001965 0.018486 -5.087073 19 1 0 -2.158411 0.006121 -4.895329 20 1 0 2.163805 0.025566 -4.878296 21 1 0 0.005362 0.031491 -6.173690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 6.926006 0.000000 3 Ag 5.100286 2.982973 0.000000 4 Ag 5.096481 2.987325 3.968593 0.000000 5 Ag 5.076874 3.067097 2.824146 2.823940 0.000000 6 Ag 2.956861 5.118850 2.895044 4.414970 2.893109 7 Ag 2.953611 5.121427 4.416877 2.894912 2.893875 8 Ag 3.019158 5.061709 4.410559 2.885348 4.425060 9 Ag 3.023904 5.059633 2.885766 4.409987 4.425428 10 Ag 5.135594 2.946471 2.829955 2.829749 4.026997 11 N 2.492010 9.415959 7.456134 7.456020 7.455895 12 C 3.387356 10.175850 8.483672 7.924165 8.208833 13 C 3.380867 10.163953 7.912731 8.473788 8.200940 14 C 4.733102 11.566625 9.806133 9.308952 9.563734 15 H 3.316230 9.743102 8.342033 7.291940 7.831926 16 C 4.726940 11.554963 9.295898 9.798365 9.555850 17 H 3.306049 9.722584 7.273236 8.324106 7.818770 18 C 5.285861 12.209317 10.174874 10.177674 10.181609 19 H 5.529872 12.211146 10.629110 9.792171 10.222040 20 H 5.521595 12.192816 9.772380 10.616691 10.210220 21 H 6.372545 13.295856 11.242060 11.246066 11.250773 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.801870 0.000000 8 Ag 3.962240 2.802338 0.000000 9 Ag 2.802580 3.964295 2.803026 0.000000 10 Ag 4.440980 4.442107 2.892921 2.892185 0.000000 11 N 5.120932 5.121633 5.130511 5.130871 7.464462 12 C 6.151599 5.600823 5.608302 6.159542 8.215295 13 C 5.592259 6.145950 6.147739 5.594991 8.202028 14 C 7.426833 6.961083 6.961714 7.428422 9.562471 15 H 6.104269 5.067525 5.081823 6.117429 7.844907 16 C 6.950971 7.422815 7.419051 6.947619 9.549756 17 H 5.054789 6.093551 6.096432 5.058868 7.821741 18 C 7.778173 7.781310 7.777253 7.774915 10.174799 19 H 8.265898 7.501127 7.501596 8.267371 10.220321 20 H 7.487037 8.259423 8.252827 7.480249 10.200388 21 H 8.834272 8.838361 8.831471 8.828120 11.240088 11 12 13 14 15 11 N 0.000000 12 C 1.348484 0.000000 13 C 1.344600 2.314987 0.000000 14 C 2.407308 1.395500 2.743431 0.000000 15 H 2.070813 1.085744 3.278152 2.167151 0.000000 16 C 2.402826 2.739995 1.394983 2.406187 3.824955 17 H 2.067075 3.278563 1.085482 3.828163 4.133531 18 C 2.793942 2.401199 2.404901 1.395901 3.397514 19 H 3.378563 2.154398 3.828586 1.085906 2.500902 20 H 3.373519 3.825124 2.153161 3.402492 4.909489 21 H 3.880641 3.394283 3.397639 2.161623 4.311299 16 17 18 19 20 16 C 0.000000 17 H 2.167135 0.000000 18 C 1.399483 3.401375 0.000000 19 H 3.403205 4.912724 2.168903 0.000000 20 H 1.085849 2.500151 2.171910 4.322294 0.000000 21 H 2.165336 4.314984 1.086700 2.513317 2.517331 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag10N Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.1454886 0.0525724 0.0522510 Leave Link 202 at Fri Sep 19 15:10:18 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3261.3895996402 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Sep 19 15:10:28 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6683 LenP2D= 27558. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 5 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1752 NPtTot= 721320 NUsed= 733669 NTot= 733701 NSgBfM= 304 304 304 304. Leave Link 302 at Fri Sep 19 15:10:54 2008, MaxMem= 1009254400 cpu: 60.6 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Sep 19 15:11:05 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 13347.0183968592 Leave Link 401 at Fri Sep 19 15:11:33 2008, MaxMem= 1009254400 cpu: 67.4 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 733668 words used for storage of precomputed grid. IEnd= 1077466 IEndB= 1077466 NGot=1009254400 MDV=1008286295 LenX=1008286295 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.29405764018 DIIS: error= 1.67D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.29405764018 IErMin= 1 ErrMin= 1.67D-03 ErrMax= 1.67D-03 EMaxC= 1.00D-01 BMatC= 2.00D-04 BMatP= 2.00D-04 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.67D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.045 Goal= None Shift= 0.000 GapD= 0.045 DampG=0.250 DampE=1.000 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=2.96D-04 MaxDP=9.05D-03 OVMax= 4.48D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 7.40D-05 CP: 1.00D+00 E= -1706.29422043356 Delta-E= -0.000162793374 Rises=F Damp=T DIIS: error= 1.28D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.29422043356 IErMin= 2 ErrMin= 1.28D-03 ErrMax= 1.28D-03 EMaxC= 1.00D-01 BMatC= 1.17D-04 BMatP= 2.00D-04 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.28D-02 Coeff-Com: -0.278D+01 0.378D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.274D+01 0.374D+01 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.67D-04 MaxDP=9.08D-03 DE=-1.63D-04 OVMax= 1.01D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.43D-04 CP: 1.00D+00 3.00D+00 E= -1706.29478070991 Delta-E= -0.000560276358 Rises=F Damp=F DIIS: error= 5.14D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1706.29478070991 IErMin= 3 ErrMin= 5.14D-04 ErrMax= 5.14D-04 EMaxC= 1.00D-01 BMatC= 2.45D-05 BMatP= 1.17D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.14D-03 Coeff-Com: -0.165D+01 0.217D+01 0.477D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.164D+01 0.216D+01 0.480D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=6.23D-05 MaxDP=1.85D-03 DE=-5.60D-04 OVMax= 9.42D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 6.23D-05 CP: 1.00D+00 3.00D+00 9.78D-01 E= -1706.29482548330 Delta-E= -0.000044773391 Rises=F Damp=F DIIS: error= 3.20D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.29482548330 IErMin= 4 ErrMin= 3.20D-04 ErrMax= 3.20D-04 EMaxC= 1.00D-01 BMatC= 1.03D-05 BMatP= 2.45D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.20D-03 Coeff-Com: -0.516D+00 0.663D+00 0.385D+00 0.467D+00 Coeff-En: 0.000D+00 0.000D+00 0.258D+00 0.742D+00 Coeff: -0.514D+00 0.661D+00 0.385D+00 0.468D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.73D-05 MaxDP=6.95D-04 DE=-4.48D-05 OVMax= 4.82D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.96D-05 CP: 1.00D+00 3.00D+00 1.09D+00 8.30D-01 E= -1706.29484955289 Delta-E= -0.000024069589 Rises=F Damp=F DIIS: error= 4.06D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.29484955289 IErMin= 5 ErrMin= 4.06D-05 ErrMax= 4.06D-05 EMaxC= 1.00D-01 BMatC= 5.75D-07 BMatP= 1.03D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.422D+00-0.555D+00 0.576D-01 0.159D+00 0.918D+00 Coeff: 0.422D+00-0.555D+00 0.576D-01 0.159D+00 0.918D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.14D-05 MaxDP=7.59D-04 DE=-2.41D-05 OVMax= 4.46D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 1.14D-05 CP: 1.00D+00 3.00D+00 1.21D+00 9.32D-01 1.14D+00 E= -1706.29485300513 Delta-E= -0.000003452233 Rises=F Damp=F DIIS: error= 1.54D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.29485300513 IErMin= 6 ErrMin= 1.54D-05 ErrMax= 1.54D-05 EMaxC= 1.00D-01 BMatC= 8.65D-08 BMatP= 5.75D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.334D+00-0.437D+00-0.882D-03 0.572D-01 0.470D+00 0.578D+00 Coeff: 0.334D+00-0.437D+00-0.882D-03 0.572D-01 0.470D+00 0.578D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=6.47D-06 MaxDP=2.52D-04 DE=-3.45D-06 OVMax= 1.32D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 2.77D-06 CP: 1.00D+00 3.00D+00 1.24D+00 9.68D-01 1.21D+00 CP: 1.21D+00 E= -1706.29485337264 Delta-E= -0.000000367514 Rises=F Damp=F DIIS: error= 9.20D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.29485337264 IErMin= 7 ErrMin= 9.20D-06 ErrMax= 9.20D-06 EMaxC= 1.00D-01 BMatC= 1.89D-08 BMatP= 8.65D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.817D-01-0.106D+00-0.131D-01-0.901D-02-0.429D-01 0.332D+00 Coeff-Com: 0.757D+00 Coeff: 0.817D-01-0.106D+00-0.131D-01-0.901D-02-0.429D-01 0.332D+00 Coeff: 0.757D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=4.21D-06 MaxDP=1.53D-04 DE=-3.68D-07 OVMax= 9.09D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.01D-06 CP: 1.00D+00 3.00D+00 1.26D+00 9.92D-01 1.26D+00 CP: 1.40D+00 9.53D-01 E= -1706.29485345605 Delta-E= -0.000000083407 Rises=F Damp=F DIIS: error= 4.04D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1706.29485345605 IErMin= 8 ErrMin= 4.04D-06 ErrMax= 4.04D-06 EMaxC= 1.00D-01 BMatC= 3.02D-09 BMatP= 1.89D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.195D-01-0.249D-01-0.584D-02-0.100D-01-0.665D-01 0.143D+00 Coeff-Com: 0.447D+00 0.498D+00 Coeff: 0.195D-01-0.249D-01-0.584D-02-0.100D-01-0.665D-01 0.143D+00 Coeff: 0.447D+00 0.498D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=7.63D-07 MaxDP=2.39D-05 DE=-8.34D-08 OVMax= 1.10D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 4.49D-07 CP: 1.00D+00 3.00D+00 1.26D+00 9.93D-01 1.27D+00 CP: 1.42D+00 1.02D+00 6.24D-01 E= -1706.29485346690 Delta-E= -0.000000010852 Rises=F Damp=F DIIS: error= 1.77D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1706.29485346690 IErMin= 9 ErrMin= 1.77D-06 ErrMax= 1.77D-06 EMaxC= 1.00D-01 BMatC= 6.77D-10 BMatP= 3.02D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.481D-02 0.650D-02-0.594D-03-0.445D-02-0.357D-01 0.232D-01 Coeff-Com: 0.140D+00 0.348D+00 0.528D+00 Coeff: -0.481D-02 0.650D-02-0.594D-03-0.445D-02-0.357D-01 0.232D-01 Coeff: 0.140D+00 0.348D+00 0.528D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=3.24D-07 MaxDP=1.24D-05 DE=-1.09D-08 OVMax= 3.15D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.40D-07 CP: 1.00D+00 3.00D+00 1.26D+00 9.92D-01 1.27D+00 CP: 1.42D+00 9.95D-01 7.50D-01 4.74D-01 E= -1706.29485346530 Delta-E= 0.000000001601 Rises=F Damp=F DIIS: error= 9.40D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -1706.29485346690 IErMin=10 ErrMin= 9.40D-07 ErrMax= 9.40D-07 EMaxC= 1.00D-01 BMatC= 1.45D-10 BMatP= 6.77D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.618D-02 0.817D-02 0.326D-03-0.157D-02-0.166D-01-0.253D-02 Coeff-Com: 0.384D-01 0.179D+00 0.375D+00 0.426D+00 Coeff: -0.618D-02 0.817D-02 0.326D-03-0.157D-02-0.166D-01-0.253D-02 Coeff: 0.384D-01 0.179D+00 0.375D+00 0.426D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.04D-07 MaxDP=4.74D-06 DE= 1.60D-09 OVMax= 9.23D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 4.89D-08 CP: 1.00D+00 3.00D+00 1.26D+00 9.93D-01 1.27D+00 CP: 1.42D+00 1.00D+00 7.09D-01 5.90D-01 6.00D-01 E= -1706.29485346407 Delta-E= 0.000000001233 Rises=F Damp=F DIIS: error= 3.65D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin= 9 EnMin= -1706.29485346690 IErMin=11 ErrMin= 3.65D-07 ErrMax= 3.65D-07 EMaxC= 1.00D-01 BMatC= 1.26D-11 BMatP= 1.45D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.338D-02 0.445D-02 0.276D-03-0.361D-03-0.609D-02-0.456D-02 Coeff-Com: 0.767D-02 0.711D-01 0.176D+00 0.273D+00 0.481D+00 Coeff: -0.338D-02 0.445D-02 0.276D-03-0.361D-03-0.609D-02-0.456D-02 Coeff: 0.767D-02 0.711D-01 0.176D+00 0.273D+00 0.481D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.36D-08 MaxDP=1.10D-06 DE= 1.23D-09 OVMax= 1.85D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.69D-08 CP: 1.00D+00 3.00D+00 1.26D+00 9.93D-01 1.27D+00 CP: 1.42D+00 1.00D+00 7.16D-01 5.82D-01 6.06D-01 CP: 8.03D-01 E= -1706.29485346166 Delta-E= 0.000000002407 Rises=F Damp=F DIIS: error= 5.98D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin= 9 EnMin= -1706.29485346690 IErMin=12 ErrMin= 5.98D-08 ErrMax= 5.98D-08 EMaxC= 1.00D-01 BMatC= 7.77D-13 BMatP= 1.26D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.895D-03 0.117D-02 0.116D-03 0.107D-04-0.826D-03-0.195D-02 Coeff-Com: -0.105D-02 0.120D-01 0.378D-01 0.827D-01 0.244D+00 0.627D+00 Coeff: -0.895D-03 0.117D-02 0.116D-03 0.107D-04-0.826D-03-0.195D-02 Coeff: -0.105D-02 0.120D-01 0.378D-01 0.827D-01 0.244D+00 0.627D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=8.35D-09 MaxDP=2.28D-07 DE= 2.41D-09 OVMax= 6.83D-07 Cycle 13 Pass 1 IDiag 1: RMSU= 6.23D-09 CP: 1.00D+00 3.00D+00 1.26D+00 9.93D-01 1.27D+00 CP: 1.42D+00 1.00D+00 7.17D-01 5.83D-01 6.21D-01 CP: 7.82D-01 8.42D-01 E= -1706.29485346550 Delta-E= -0.000000003839 Rises=F Damp=F DIIS: error= 1.42D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin= 9 EnMin= -1706.29485346690 IErMin=13 ErrMin= 1.42D-08 ErrMax= 1.42D-08 EMaxC= 1.00D-01 BMatC= 6.91D-14 BMatP= 7.77D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.994D-04 0.129D-03 0.257D-04 0.257D-04 0.138D-03-0.414D-03 Coeff-Com: -0.115D-02-0.977D-03 0.784D-03 0.119D-01 0.672D-01 0.295D+00 Coeff-Com: 0.627D+00 Coeff: -0.994D-04 0.129D-03 0.257D-04 0.257D-04 0.138D-03-0.414D-03 Coeff: -0.115D-02-0.977D-03 0.784D-03 0.119D-01 0.672D-01 0.295D+00 Coeff: 0.627D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.68D-09 MaxDP=6.22D-08 DE=-3.84D-09 OVMax= 2.50D-07 SCF Done: E(RB+HF-LYP) = -1706.29485347 A.U. after 13 cycles Convg = 0.2678D-08 -V/T = 3.1689 S**2 = 0.0000 KE= 7.867200284572D+02 PE=-1.023238114910D+04 EE= 4.477976667542D+03 Leave Link 502 at Fri Sep 19 15:23:31 2008, MaxMem= 1009254400 cpu: 2815.3 (Enter /share/apps//g03/l801.exe) Range of M.O.s used for correlation: 1 284 NBasis= 284 NAE= 116 NBE= 116 NFC= 0 NFV= 0 NROrb= 284 NOA= 116 NOB= 116 NVA= 168 NVB= 168 **** Warning!!: The largest alpha MO coefficient is 0.12009699D+02 **** Warning!!: The smallest alpha delta epsilon is 0.45332879D-01 Leave Link 801 at Fri Sep 19 15:23:42 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l1101.exe) Using compressed storage, NAtomX= 21. Will process 22 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6683 LenP2D= 27558. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Fri Sep 19 15:24:18 2008, MaxMem= 1009254400 cpu: 100.5 (Enter /share/apps//g03/l1102.exe) Use density number 0. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Sep 19 15:24:29 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 21. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 1009254230. G2DrvN: will do 22 centers at a time, making 1 passes doing MaxLOS=2. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Fri Sep 19 15:58:43 2008, MaxMem= 1009254400 cpu: 8150.0 (Enter /share/apps//g03/l1002.exe) Minotr: Closed-shell wavefunction. DoAtom=TTTTTTTTTTTTTTTTTTTTT Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F. MDV= 1009254209 using IRadAn= 1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 66 IRICut= 66 DoRegI=T DoRafI=T ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. There are 66 degrees of freedom in the 1st order CPHF. 63 vectors were produced by pass 0. AX will form 63 AO Fock derivatives at one time. 63 vectors were produced by pass 1. 63 vectors were produced by pass 2. 63 vectors were produced by pass 3. 63 vectors were produced by pass 4. 60 vectors were produced by pass 5. 36 vectors were produced by pass 6. 6 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 3.33D-15 Conv= 1.00D-12. Inverted reduced A of dimension 423 with in-core refinement. Isotropic polarizability for W= 0.000000 497.87 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Fri Sep 19 16:49:59 2008, MaxMem= 1009254400 cpu: 12182.9 (Enter /share/apps//g03/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 7261 LenP2D= 41223. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Fri Sep 19 16:51:05 2008, MaxMem= 1009254400 cpu: 219.3 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Sep 19 16:51:16 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral second derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Fri Sep 19 17:32:54 2008, MaxMem= 1009254400 cpu: 9923.1 (Enter /share/apps//g03/l716.exe) Dipole =-1.82158905D-03-9.38526278D-04-3.74772992D+00 Polarizability= 4.08988427D+02 1.95812715D-01 3.78622843D+02 4.41783256D-01 5.52941027D+00 7.06011115D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000052084 -0.000811145 -0.000232331 2 47 0.000025704 0.000456166 0.000061694 3 47 -0.000107231 -0.000152562 -0.000031206 4 47 0.000090084 -0.000157495 -0.000026133 5 47 -0.000015061 -0.000228853 -0.000432225 6 47 -0.000056067 0.000173461 0.000009813 7 47 0.000056252 0.000143333 0.000022467 8 47 0.000035233 0.000163185 0.000227795 9 47 -0.000017308 0.000146289 0.000226513 10 47 -0.000012929 -0.000029712 -0.000113041 11 7 -0.003292772 0.000232418 0.010411389 12 6 -0.009711584 -0.000158578 0.006302352 13 6 0.011734349 -0.000043654 0.004681304 14 6 -0.009927721 0.000007504 -0.004384454 15 1 -0.000790374 0.000005735 0.000026384 16 6 0.008090068 0.000110448 -0.006777687 17 1 0.001152440 0.000019484 -0.000073065 18 6 0.002665361 0.000123718 -0.010178632 19 1 0.000085598 -0.000005017 0.000236445 20 1 -0.000133722 -0.000000829 0.000028591 21 1 0.000181763 0.000006105 0.000014027 ------------------------------------------------------------------- Cartesian Forces: Max 0.011734349 RMS 0.003465029 Leave Link 716 at Fri Sep 19 17:33:05 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014354562 RMS 0.001866540 Search for a local minimum. Step number 2 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Trust test= 9.82D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.381 Quintic linear search produced a step of -1.41533. Iteration 1 RMS(Cart)= 0.02220510 RMS(Int)= 0.00073608 Iteration 2 RMS(Cart)= 0.00091386 RMS(Int)= 0.00027177 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00027177 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.58766 -0.00014 0.08703 0.00000 0.08710 5.67476 R2 5.58152 -0.00012 0.08256 0.00000 0.08263 5.66415 R3 5.70538 0.00010 -0.08436 0.00000 -0.08428 5.62110 R4 5.71435 0.00009 -0.08673 0.00000 -0.08665 5.62770 R5 4.70922 -0.00028 0.00082 0.00000 0.00082 4.71004 R6 5.63700 -0.00004 0.00025 0.00000 0.00036 5.63737 R7 5.64523 -0.00002 0.00173 0.00000 0.00184 5.64707 R8 5.79597 0.00028 -0.15772 0.00000 -0.15775 5.63823 R9 5.56802 -0.00013 0.15326 0.00000 0.15323 5.72125 R10 5.33686 0.00000 0.00749 0.00000 0.00744 5.34430 R11 5.47084 -0.00005 -0.01213 0.00000 -0.01213 5.45871 R12 5.45331 -0.00007 0.01206 0.00000 0.01207 5.46538 R13 5.34784 0.00002 -0.00735 0.00000 -0.00740 5.34044 R14 5.33647 -0.00001 0.00763 0.00000 0.00760 5.34407 R15 5.47059 -0.00004 -0.01228 0.00000 -0.01228 5.45831 R16 5.45252 -0.00006 0.01221 0.00000 0.01222 5.46474 R17 5.34745 0.00002 -0.00771 0.00000 -0.00775 5.33970 R18 5.46718 -0.00010 -0.00002 0.00000 -0.00007 5.46712 R19 5.46863 -0.00010 0.00000 0.00000 -0.00005 5.46858 R20 5.29477 -0.00003 0.00258 0.00000 0.00209 5.29686 R21 5.29611 0.00003 -0.00115 0.00000 -0.00074 5.29537 R22 5.29565 0.00004 -0.00120 0.00000 -0.00080 5.29485 R23 5.29695 -0.00002 -0.00022 0.00000 -0.00070 5.29625 R24 5.46683 -0.00009 0.00054 0.00000 0.00050 5.46733 R25 5.46544 -0.00008 0.00029 0.00000 0.00025 5.46568 R26 2.54827 0.01037 -0.00041 0.00000 -0.00041 2.54786 R27 2.54093 0.01435 -0.00055 0.00000 -0.00055 2.54037 R28 2.63711 0.01029 -0.00042 0.00000 -0.00042 2.63670 R29 2.05176 0.00068 -0.00002 0.00000 -0.00002 2.05174 R30 2.63614 0.01075 -0.00044 0.00000 -0.00044 2.63570 R31 2.05126 0.00092 -0.00003 0.00000 -0.00003 2.05123 R32 2.63787 0.01230 -0.00047 0.00000 -0.00047 2.63740 R33 2.05206 -0.00019 0.00001 0.00000 0.00001 2.05207 R34 2.64464 0.00875 -0.00033 0.00000 -0.00034 2.64430 R35 2.05196 -0.00013 0.00001 0.00000 0.00001 2.05196 R36 2.05356 -0.00001 0.00000 0.00000 0.00000 2.05357 A1 1.44958 0.00001 0.00081 0.00000 0.00070 1.45027 A2 2.44152 0.00004 -0.03690 0.00000 -0.03727 2.40425 A3 1.45002 0.00001 -0.00018 0.00000 -0.00029 1.44973 A4 2.44562 0.00005 -0.03639 0.00000 -0.03676 2.40886 A5 2.39029 -0.00006 0.03862 0.00000 0.03825 2.42854 A6 2.38619 -0.00006 0.03849 0.00000 0.03811 2.42430 A7 1.45424 -0.00001 0.00129 0.00000 0.00100 1.45525 A8 1.46703 0.00000 -0.00022 0.00000 -0.00024 1.46679 A9 2.11372 0.00004 -0.02375 0.00000 -0.02389 2.08983 A10 2.07877 -0.00002 0.02351 0.00000 0.02337 2.10214 A11 1.77347 0.00001 0.00076 0.00000 0.00090 1.77437 A12 1.58533 0.00003 -0.00178 0.00000 -0.00152 1.58380 A13 1.77560 0.00001 -0.00223 0.00000 -0.00210 1.77350 A14 2.11294 0.00003 -0.02423 0.00000 -0.02436 2.08858 A15 2.07787 -0.00003 0.02358 0.00000 0.02344 2.10131 A16 1.77354 0.00000 0.00161 0.00000 0.00174 1.77528 A17 1.58548 0.00003 -0.00174 0.00000 -0.00149 1.58399 A18 1.77637 0.00001 -0.00299 0.00000 -0.00286 1.77350 A19 2.06548 -0.00004 0.02152 0.00000 0.02148 2.08697 A20 2.06675 -0.00004 0.02146 0.00000 0.02142 2.08817 A21 1.55821 -0.00002 -0.00102 0.00000 -0.00128 1.55693 A22 1.76525 0.00000 -0.00344 0.00000 -0.00358 1.76167 A23 1.76462 0.00000 -0.00266 0.00000 -0.00280 1.76182 A24 2.11669 0.00002 -0.02340 0.00000 -0.02344 2.09325 A25 2.10163 0.00000 0.00004 0.00000 0.00005 2.10168 A26 1.77419 0.00000 0.00042 0.00000 0.00037 1.77456 A27 1.77950 0.00001 0.00552 0.00000 0.00557 1.78507 A28 1.57148 0.00000 -0.00146 0.00000 -0.00146 1.57002 A29 2.11610 0.00002 -0.02227 0.00000 -0.02232 2.09378 A30 2.10313 -0.00001 0.00145 0.00000 0.00145 2.10458 A31 1.77319 0.00000 0.00127 0.00000 0.00123 1.77442 A32 1.77906 0.00000 0.00645 0.00000 0.00650 1.78556 A33 1.57053 0.00000 0.00093 0.00000 0.00093 1.57146 A34 2.08265 -0.00005 0.02275 0.00000 0.02270 2.10536 A35 2.10473 0.00000 -0.00145 0.00000 -0.00144 2.10329 A36 1.77409 0.00000 -0.00031 0.00000 -0.00036 1.77373 A37 1.57115 0.00000 -0.00092 0.00000 -0.00092 1.57023 A38 1.78902 0.00002 -0.00748 0.00000 -0.00744 1.78158 A39 2.08220 -0.00005 0.02386 0.00000 0.02382 2.10601 A40 2.10233 0.00000 -0.00063 0.00000 -0.00062 2.10171 A41 1.77423 -0.00001 0.00069 0.00000 0.00064 1.77487 A42 1.57003 0.00000 0.00145 0.00000 0.00145 1.57147 A43 1.78861 0.00002 -0.00655 0.00000 -0.00651 1.78210 A44 2.09753 0.00001 -0.02005 0.00000 -0.02009 2.07744 A45 2.09655 0.00001 -0.02056 0.00000 -0.02059 2.07595 A46 1.55416 -0.00003 0.00455 0.00000 0.00429 1.55845 A47 1.75974 -0.00001 0.00489 0.00000 0.00476 1.76450 A48 1.75983 -0.00001 0.00407 0.00000 0.00394 1.76377 A49 2.10910 -0.00054 0.00013 0.00000 0.00011 2.10921 A50 2.10502 -0.00036 0.00001 0.00000 0.00000 2.10501 A51 2.06899 0.00090 -0.00003 0.00000 -0.00004 2.06895 A52 2.14027 -0.00142 0.00006 0.00000 0.00006 2.14033 A53 2.02738 0.00113 -0.00004 0.00000 -0.00005 2.02734 A54 2.11553 0.00029 -0.00001 0.00000 -0.00001 2.11552 A55 2.13930 -0.00095 0.00003 0.00000 0.00004 2.13934 A56 2.02723 0.00119 -0.00005 0.00000 -0.00005 2.02718 A57 2.11665 -0.00024 0.00002 0.00000 0.00001 2.11667 A58 2.07137 0.00070 -0.00003 0.00000 -0.00003 2.07134 A59 2.09418 -0.00052 0.00002 0.00000 0.00002 2.09420 A60 2.11763 -0.00018 0.00001 0.00000 0.00001 2.11764 A61 2.07287 -0.00006 0.00000 0.00000 0.00000 2.07287 A62 2.09299 0.00007 0.00000 0.00000 0.00000 2.09299 A63 2.11732 -0.00001 0.00000 0.00000 0.00000 2.11733 A64 2.07357 0.00083 -0.00003 0.00000 -0.00003 2.07354 A65 2.10441 -0.00023 0.00000 0.00000 0.00000 2.10441 A66 2.10521 -0.00060 0.00002 0.00000 0.00002 2.10523 D1 -0.57837 0.00004 -0.02396 0.00000 -0.02385 -0.60223 D2 0.63041 0.00006 -0.02986 0.00000 -0.02981 0.60060 D3 2.50119 -0.00008 0.05479 0.00000 0.05390 2.55510 D4 -2.57321 -0.00006 0.04888 0.00000 0.04795 -2.52527 D5 0.58070 -0.00004 0.02478 0.00000 0.02467 0.60537 D6 -0.62822 -0.00006 0.02967 0.00000 0.02962 -0.59860 D7 -2.50669 0.00007 -0.05472 0.00000 -0.05385 -2.56054 D8 2.56757 0.00005 -0.04983 0.00000 -0.04890 2.51867 D9 -0.61568 -0.00003 0.02302 0.00000 0.02313 -0.59255 D10 0.58556 -0.00002 0.02827 0.00000 0.02830 0.61386 D11 2.58445 0.00008 -0.05077 0.00000 -0.05158 2.53288 D12 -2.49749 0.00008 -0.04553 0.00000 -0.04641 -2.54390 D13 0.61300 0.00003 -0.02293 0.00000 -0.02303 0.58997 D14 -0.58733 0.00002 -0.02901 0.00000 -0.02905 -0.61638 D15 -2.57927 -0.00007 0.05158 0.00000 0.05240 -2.52687 D16 2.50358 -0.00007 0.04549 0.00000 0.04638 2.54996 D17 2.39151 0.00007 -0.05061 0.00000 -0.04963 2.34187 D18 -0.73626 0.00009 -0.06917 0.00000 -0.06819 -0.80445 D19 0.73254 -0.00009 0.06907 0.00000 0.06810 0.80064 D20 -2.39523 -0.00007 0.05051 0.00000 0.04955 -2.34568 D21 -0.84035 -0.00009 0.06360 0.00000 0.06451 -0.77585 D22 2.31507 -0.00007 0.04504 0.00000 0.04595 2.36102 D23 -2.33053 0.00006 -0.04623 0.00000 -0.04715 -2.37769 D24 0.82489 0.00008 -0.06478 0.00000 -0.06571 0.75918 D25 -0.55219 0.00006 -0.05792 0.00000 -0.05775 -0.60994 D26 0.63696 0.00009 -0.05744 0.00000 -0.05761 0.57935 D27 0.55226 -0.00007 0.05697 0.00000 0.05680 0.60905 D28 -0.63624 -0.00009 0.05665 0.00000 0.05682 -0.57942 D29 0.58391 0.00000 0.00888 0.00000 0.00889 0.59280 D30 -0.58155 0.00001 -0.00745 0.00000 -0.00746 -0.58901 D31 0.59324 0.00001 -0.00772 0.00000 -0.00771 0.58553 D32 -0.59634 -0.00002 0.00804 0.00000 0.00804 -0.58830 D33 -1.05533 -0.00001 0.00139 0.00000 0.00137 -1.05397 D34 -0.00748 -0.00001 -0.00194 0.00000 -0.00199 -0.00947 D35 -0.00274 -0.00002 0.00037 0.00000 0.00039 -0.00235 D36 1.04511 -0.00002 -0.00295 0.00000 -0.00296 1.04215 D37 1.52458 -0.00006 0.05117 0.00000 0.05089 1.57547 D38 0.41175 -0.00004 0.04125 0.00000 0.04107 0.45282 D39 0.42705 -0.00003 0.01225 0.00000 0.01205 0.43910 D40 -0.68578 -0.00002 0.00234 0.00000 0.00223 -0.68355 D41 -1.59917 -0.00008 0.04996 0.00000 0.05024 -1.54893 D42 -0.47162 -0.00006 0.04059 0.00000 0.04077 -0.43085 D43 -0.44362 0.00000 0.00981 0.00000 0.01001 -0.43360 D44 0.68393 0.00001 0.00044 0.00000 0.00054 0.68447 D45 0.00274 0.00002 -0.00037 0.00000 -0.00038 0.00235 D46 -1.03993 0.00003 -0.00424 0.00000 -0.00423 -1.04417 D47 1.05466 0.00001 0.00004 0.00000 0.00006 1.05472 D48 0.01199 0.00002 -0.00384 0.00000 -0.00379 0.00820 D49 1.05580 0.00001 -0.00139 0.00000 -0.00137 1.05443 D50 0.00768 0.00001 0.00199 0.00000 0.00204 0.00972 D51 0.00274 0.00002 -0.00037 0.00000 -0.00039 0.00235 D52 -1.04537 0.00002 0.00300 0.00000 0.00301 -1.04236 D53 -1.52623 0.00006 -0.05131 0.00000 -0.05102 -1.57725 D54 -0.41154 0.00004 -0.03925 0.00000 -0.03907 -0.45061 D55 -0.42927 0.00003 -0.01301 0.00000 -0.01280 -0.44208 D56 0.68542 0.00001 -0.00096 0.00000 -0.00086 0.68456 D57 1.60057 0.00007 -0.04979 0.00000 -0.05006 1.55051 D58 0.46967 0.00006 -0.03903 0.00000 -0.03920 0.43047 D59 0.44606 0.00000 -0.00993 0.00000 -0.01013 0.43593 D60 -0.68484 -0.00001 0.00083 0.00000 0.00073 -0.68411 D61 -0.00274 -0.00002 0.00037 0.00000 0.00038 -0.00235 D62 1.04021 -0.00003 0.00430 0.00000 0.00430 1.04451 D63 -1.05501 -0.00001 -0.00013 0.00000 -0.00015 -1.05516 D64 -0.01206 -0.00002 0.00381 0.00000 0.00376 -0.00830 D65 -1.57101 -0.00002 0.00924 0.00000 0.00914 -1.56187 D66 -0.42127 0.00002 -0.02142 0.00000 -0.02145 -0.44272 D67 -0.47759 -0.00006 0.02738 0.00000 0.02722 -0.45038 D68 0.67215 -0.00002 -0.00327 0.00000 -0.00337 0.66878 D69 1.56821 0.00001 -0.00971 0.00000 -0.00963 1.55858 D70 0.42008 -0.00002 0.01927 0.00000 0.01930 0.43938 D71 0.47654 0.00006 -0.02705 0.00000 -0.02689 0.44965 D72 -0.67158 0.00002 0.00193 0.00000 0.00203 -0.66955 D73 0.00031 0.00000 -0.00081 0.00000 -0.00081 -0.00051 D74 1.05024 -0.00001 0.00354 0.00000 0.00350 1.05374 D75 -1.04983 0.00001 -0.00464 0.00000 -0.00461 -1.05443 D76 0.00010 0.00000 -0.00029 0.00000 -0.00029 -0.00019 D77 -1.05358 0.00001 0.00160 0.00000 0.00156 -1.05202 D78 -0.00202 0.00000 0.00289 0.00000 0.00289 0.00087 D79 -0.00010 0.00000 0.00029 0.00000 0.00029 0.00019 D80 1.05146 -0.00001 0.00159 0.00000 0.00162 1.05308 D81 1.05271 -0.00001 -0.00055 0.00000 -0.00051 1.05220 D82 0.00138 0.00000 -0.00128 0.00000 -0.00128 0.00011 D83 -0.00010 0.00000 0.00029 0.00000 0.00029 0.00019 D84 -1.05143 0.00001 -0.00044 0.00000 -0.00048 -1.05190 D85 0.00047 0.00000 -0.00078 0.00000 -0.00078 -0.00031 D86 1.05621 0.00000 -0.00451 0.00000 -0.00454 1.05167 D87 -1.05564 0.00000 0.00344 0.00000 0.00348 -1.05216 D88 0.00010 0.00000 -0.00029 0.00000 -0.00029 -0.00019 D89 -1.55504 0.00001 -0.00864 0.00000 -0.00871 -1.56375 D90 -0.43884 0.00001 -0.02438 0.00000 -0.02452 -0.46337 D91 -0.44951 -0.00002 0.01952 0.00000 0.01950 -0.43001 D92 0.66669 -0.00002 0.00378 0.00000 0.00368 0.67037 D93 1.55780 -0.00001 0.00914 0.00000 0.00921 1.56700 D94 0.43939 -0.00001 0.02494 0.00000 0.02510 0.46449 D95 0.45215 0.00003 -0.02091 0.00000 -0.02089 0.43126 D96 -0.66626 0.00003 -0.00510 0.00000 -0.00500 -0.67126 D97 -3.12789 0.00002 -0.01829 0.00000 -0.01829 3.13701 D98 0.01281 0.00002 -0.01712 0.00000 -0.01712 -0.00431 D99 0.00016 0.00000 -0.00011 0.00000 -0.00011 0.00005 D100 3.14085 0.00000 0.00106 0.00000 0.00106 -3.14127 D101 3.12798 -0.00003 0.01823 0.00000 0.01823 -3.13698 D102 -0.01268 -0.00003 0.01706 0.00000 0.01706 0.00438 D103 -0.00010 0.00000 0.00009 0.00000 0.00009 -0.00001 D104 -3.14076 0.00000 -0.00108 0.00000 -0.00108 3.14135 D105 -0.00021 0.00000 0.00016 0.00000 0.00016 -0.00005 D106 3.14140 0.00000 0.00026 0.00000 0.00026 -3.14152 D107 -3.14086 0.00000 -0.00107 0.00000 -0.00107 3.14125 D108 0.00075 0.00000 -0.00097 0.00000 -0.00097 -0.00022 D109 0.00010 0.00000 -0.00013 0.00000 -0.00013 -0.00003 D110 -3.14141 0.00000 -0.00024 0.00000 -0.00024 3.14154 D111 3.14071 0.00000 0.00111 0.00000 0.00111 -3.14137 D112 -0.00080 0.00000 0.00100 0.00000 0.00100 0.00019 D113 0.00020 0.00000 -0.00018 0.00000 -0.00018 0.00002 D114 3.14143 0.00000 0.00012 0.00000 0.00012 3.14155 D115 -3.14142 0.00000 -0.00029 0.00000 -0.00029 3.14148 D116 -0.00019 0.00000 0.00001 0.00000 0.00001 -0.00017 D117 -0.00015 0.00000 0.00017 0.00000 0.00017 0.00002 D118 -3.14138 0.00000 -0.00013 0.00000 -0.00013 -3.14151 D119 3.14136 0.00000 0.00028 0.00000 0.00028 -3.14154 D120 0.00013 0.00000 -0.00002 0.00000 -0.00002 0.00011 Item Value Threshold Converged? Maximum Force 0.014355 0.000002 NO RMS Force 0.001867 0.000001 NO Maximum Displacement 0.223048 0.000006 NO RMS Displacement 0.022264 0.000004 NO Predicted change in Energy=-1.279919D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Sep 19 17:33:16 2008, MaxMem= 1009254400 cpu: 1.7 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -0.006788 0.026919 0.198199 2 47 0 0.007277 -0.030943 7.123632 3 47 0 1.987718 0.001498 4.892919 4 47 0 -1.983889 0.003189 4.895621 5 47 0 0.000969 -2.011182 4.891905 6 47 0 1.400819 -1.398456 2.435311 7 47 0 -1.402156 -1.396341 2.436795 8 47 0 -1.401896 1.405574 2.434485 9 47 0 1.400759 1.403731 2.432477 10 47 0 0.002489 2.012804 4.889987 11 7 0 -0.003572 0.005479 -2.294153 12 6 0 -1.160197 -0.003238 -2.986954 13 6 0 1.154283 0.007830 -2.977182 14 6 0 -1.201831 -0.009952 -4.381596 15 1 0 -2.071582 -0.004532 -2.396878 16 6 0 1.203916 0.001605 -4.371037 17 1 0 2.061350 0.015148 -2.381022 18 6 0 0.002058 -0.007482 -5.087631 19 1 0 -2.158128 -0.016819 -4.896039 20 1 0 2.163720 0.003878 -4.878823 21 1 0 0.005566 -0.012583 -6.174314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 6.925688 0.000000 3 Ag 5.100891 2.983165 0.000000 4 Ag 5.096594 2.988300 3.971608 0.000000 5 Ag 5.117108 2.983620 2.828083 2.827962 0.000000 6 Ag 3.002952 5.078622 2.888626 4.412934 2.893073 7 Ag 2.997338 5.081068 4.413359 2.888412 2.893848 8 Ag 2.974557 5.102690 4.416425 2.891814 4.436346 9 Ag 2.978052 5.099707 2.892154 4.414118 4.435069 10 Ag 5.094772 3.027555 2.826039 2.825647 4.023987 11 N 2.492446 9.417861 7.457831 7.457514 7.463670 12 C 3.387692 10.177804 8.485386 7.925497 8.213195 13 C 3.381050 10.165804 7.914111 8.475210 8.205430 14 C 4.733288 11.568606 9.807649 9.310131 9.562922 15 H 3.316442 9.744869 8.343806 7.293031 7.838908 16 C 4.726982 11.556834 9.297055 9.799646 9.555129 17 H 3.306012 9.724185 7.274327 8.325481 7.826024 18 C 5.285949 12.211286 10.176164 10.178871 10.178701 19 H 5.530049 12.213175 10.630713 9.793230 10.219737 20 H 5.521575 12.194686 9.773327 10.618023 10.208089 21 H 6.372647 13.297958 11.243343 11.247295 11.245249 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.802976 0.000000 8 Ag 3.964568 2.801916 0.000000 9 Ag 2.802189 3.961913 2.802656 0.000000 10 Ag 4.429160 4.428707 2.893184 2.892315 0.000000 11 N 5.129441 5.128646 5.125972 5.125259 7.459306 12 C 6.156816 5.605028 5.606707 6.156970 8.213553 13 C 5.597633 6.149653 6.146046 5.592289 8.199933 14 C 7.427782 6.960795 6.964388 7.429910 9.565782 15 H 6.111517 5.074413 5.077298 6.112530 7.840269 16 C 6.951641 7.422428 7.421355 6.949281 9.552744 17 H 5.062770 6.099142 6.092329 5.053149 7.816464 18 C 7.777274 7.779315 7.781391 7.778168 10.180099 19 H 8.265816 7.499669 7.505442 8.269871 10.225162 20 H 7.486328 8.257987 8.256079 7.483101 10.204722 21 H 8.831365 8.834459 8.837621 8.833422 11.248153 11 12 13 14 15 11 N 0.000000 12 C 1.348270 0.000000 13 C 1.344308 2.314527 0.000000 14 C 2.406966 1.395280 2.742986 0.000000 15 H 2.070584 1.085731 3.277668 2.166933 0.000000 16 C 2.402393 2.739478 1.394752 2.405798 3.824425 17 H 2.066771 3.278087 1.085463 3.827699 4.133009 18 C 2.793514 2.400770 2.404548 1.395650 3.397078 19 H 3.378228 2.154218 3.828144 1.085911 2.500688 20 H 3.373081 3.824610 2.152955 3.402111 4.908961 21 H 3.880214 3.393870 3.397296 2.161401 4.310873 16 17 18 19 20 16 C 0.000000 17 H 2.166918 0.000000 18 C 1.399305 3.401019 0.000000 19 H 3.402838 4.912263 2.168686 0.000000 20 H 1.085852 2.499923 2.171754 4.321932 0.000000 21 H 2.165191 4.314636 1.086701 2.513082 2.517180 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag10N Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.1455224 0.0525738 0.0522322 Leave Link 202 at Fri Sep 19 17:33:27 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3261.2742089477 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Sep 19 17:33:38 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6683 LenP2D= 27551. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 5 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1752 NPtTot= 721320 NUsed= 733669 NTot= 733701 NSgBfM= 304 304 304 304. Leave Link 302 at Fri Sep 19 17:34:05 2008, MaxMem= 1009254400 cpu: 65.9 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Sep 19 17:34:16 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 13347.1610350848 Leave Link 401 at Fri Sep 19 17:34:44 2008, MaxMem= 1009254400 cpu: 67.3 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 733668 words used for storage of precomputed grid. IEnd= 1077466 IEndB= 1077466 NGot=1009254400 MDV=1008286295 LenX=1008286295 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.29315239236 DIIS: error= 2.37D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.29315239236 IErMin= 1 ErrMin= 2.37D-03 ErrMax= 2.37D-03 EMaxC= 1.00D-01 BMatC= 4.01D-04 BMatP= 4.01D-04 IDIUse=3 WtCom= 9.76D-01 WtEn= 2.37D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.045 Goal= None Shift= 0.000 GapD= 0.045 DampG=0.250 DampE=1.000 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=4.19D-04 MaxDP=1.27D-02 OVMax= 6.28D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.05D-04 CP: 1.00D+00 E= -1706.29347767783 Delta-E= -0.000325285464 Rises=F Damp=T DIIS: error= 1.81D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.29347767783 IErMin= 2 ErrMin= 1.81D-03 ErrMax= 1.81D-03 EMaxC= 1.00D-01 BMatC= 2.34D-04 BMatP= 4.01D-04 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.81D-02 Coeff-Com: -0.278D+01 0.378D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.273D+01 0.373D+01 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=3.78D-04 MaxDP=1.29D-02 DE=-3.25D-04 OVMax= 1.42D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 2.02D-04 CP: 1.00D+00 3.00D+00 E= -1706.29459858533 Delta-E= -0.001120907500 Rises=F Damp=F DIIS: error= 7.28D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1706.29459858533 IErMin= 3 ErrMin= 7.28D-04 ErrMax= 7.28D-04 EMaxC= 1.00D-01 BMatC= 4.79D-05 BMatP= 2.34D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.28D-03 Coeff-Com: -0.164D+01 0.216D+01 0.479D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.163D+01 0.215D+01 0.483D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=8.83D-05 MaxDP=2.53D-03 DE=-1.12D-03 OVMax= 1.34D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 8.82D-05 CP: 1.00D+00 3.00D+00 9.80D-01 E= -1706.29468618254 Delta-E= -0.000087597210 Rises=F Damp=F DIIS: error= 4.61D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.29468618254 IErMin= 4 ErrMin= 4.61D-04 ErrMax= 4.61D-04 EMaxC= 1.00D-01 BMatC= 2.11D-05 BMatP= 4.79D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.61D-03 Coeff-Com: -0.506D+00 0.651D+00 0.390D+00 0.466D+00 Coeff-En: 0.000D+00 0.000D+00 0.264D+00 0.736D+00 Coeff: -0.504D+00 0.648D+00 0.389D+00 0.467D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=3.90D-05 MaxDP=9.75D-04 DE=-8.76D-05 OVMax= 6.87D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 2.79D-05 CP: 1.00D+00 3.00D+00 1.09D+00 8.29D-01 E= -1706.29473542659 Delta-E= -0.000049244052 Rises=F Damp=F DIIS: error= 5.86D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.29473542659 IErMin= 5 ErrMin= 5.86D-05 ErrMax= 5.86D-05 EMaxC= 1.00D-01 BMatC= 1.12D-06 BMatP= 2.11D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.463D+00-0.610D+00 0.454D-01 0.144D+00 0.957D+00 Coeff: 0.463D+00-0.610D+00 0.454D-01 0.144D+00 0.957D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=3.19D-05 MaxDP=1.07D-03 DE=-4.92D-05 OVMax= 6.61D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 1.65D-05 CP: 1.00D+00 3.00D+00 1.22D+00 9.36D-01 1.16D+00 E= -1706.29474262315 Delta-E= -0.000007196562 Rises=F Damp=F DIIS: error= 1.60D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.29474262315 IErMin= 6 ErrMin= 1.60D-05 ErrMax= 1.60D-05 EMaxC= 1.00D-01 BMatC= 8.73D-08 BMatP= 1.12D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.242D+00-0.317D+00-0.104D-01 0.276D-01 0.227D+00 0.831D+00 Coeff: 0.242D+00-0.317D+00-0.104D-01 0.276D-01 0.227D+00 0.831D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.02D-05 MaxDP=3.33D-04 DE=-7.20D-06 OVMax= 2.20D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 2.73D-06 CP: 1.00D+00 3.00D+00 1.25D+00 9.82D-01 1.24D+00 CP: 1.28D+00 E= -1706.29474324517 Delta-E= -0.000000622015 Rises=F Damp=F DIIS: error= 1.08D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.29474324517 IErMin= 7 ErrMin= 1.08D-05 ErrMax= 1.08D-05 EMaxC= 1.00D-01 BMatC= 3.08D-08 BMatP= 8.73D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.617D-01-0.800D-01-0.117D-01-0.120D-01-0.722D-01 0.515D+00 Coeff-Com: 0.599D+00 Coeff: 0.617D-01-0.800D-01-0.117D-01-0.120D-01-0.722D-01 0.515D+00 Coeff: 0.599D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=3.92D-06 MaxDP=1.36D-04 DE=-6.22D-07 OVMax= 8.01D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.30D-06 CP: 1.00D+00 3.00D+00 1.27D+00 9.94D-01 1.27D+00 CP: 1.40D+00 7.68D-01 E= -1706.29474333477 Delta-E= -0.000000089604 Rises=F Damp=F DIIS: error= 4.68D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1706.29474333477 IErMin= 8 ErrMin= 4.68D-06 ErrMax= 4.68D-06 EMaxC= 1.00D-01 BMatC= 4.99D-09 BMatP= 3.08D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.131D-01-0.166D-01-0.481D-02-0.101D-01-0.693D-01 0.232D+00 Coeff-Com: 0.382D+00 0.474D+00 Coeff: 0.131D-01-0.166D-01-0.481D-02-0.101D-01-0.693D-01 0.232D+00 Coeff: 0.382D+00 0.474D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=9.67D-07 MaxDP=4.28D-05 DE=-8.96D-08 OVMax= 1.24D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 5.39D-07 CP: 1.00D+00 3.00D+00 1.27D+00 9.94D-01 1.28D+00 CP: 1.41D+00 8.73D-01 5.39D-01 E= -1706.29474333860 Delta-E= -0.000000003832 Rises=F Damp=F DIIS: error= 2.53D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1706.29474333860 IErMin= 9 ErrMin= 2.53D-06 ErrMax= 2.53D-06 EMaxC= 1.00D-01 BMatC= 1.41D-09 BMatP= 4.99D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.721D-02 0.960D-02 0.859D-05-0.362D-02-0.325D-01 0.333D-01 Coeff-Com: 0.125D+00 0.367D+00 0.508D+00 Coeff: -0.721D-02 0.960D-02 0.859D-05-0.362D-02-0.325D-01 0.333D-01 Coeff: 0.125D+00 0.367D+00 0.508D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=3.59D-07 MaxDP=1.47D-05 DE=-3.83D-09 OVMax= 3.43D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.49D-07 CP: 1.00D+00 3.00D+00 1.27D+00 9.94D-01 1.28D+00 CP: 1.41D+00 8.48D-01 6.55D-01 5.01D-01 E= -1706.29474334303 Delta-E= -0.000000004425 Rises=F Damp=F DIIS: error= 7.76D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1706.29474334303 IErMin=10 ErrMin= 7.76D-07 ErrMax= 7.76D-07 EMaxC= 1.00D-01 BMatC= 8.69D-11 BMatP= 1.41D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.534D-02 0.704D-02 0.360D-03-0.842D-03-0.117D-01-0.316D-02 Coeff-Com: 0.328D-01 0.162D+00 0.287D+00 0.532D+00 Coeff: -0.534D-02 0.704D-02 0.360D-03-0.842D-03-0.117D-01-0.316D-02 Coeff: 0.328D-01 0.162D+00 0.287D+00 0.532D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=7.78D-08 MaxDP=2.25D-06 DE=-4.42D-09 OVMax= 6.97D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 4.65D-08 CP: 1.00D+00 3.00D+00 1.27D+00 9.94D-01 1.28D+00 CP: 1.41D+00 8.47D-01 6.45D-01 5.54D-01 7.63D-01 E= -1706.29474334365 Delta-E= -0.000000000627 Rises=F Damp=F DIIS: error= 9.67D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1706.29474334365 IErMin=11 ErrMin= 9.67D-08 ErrMax= 9.67D-08 EMaxC= 1.00D-01 BMatC= 2.99D-12 BMatP= 8.69D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.162D-02 0.212D-02 0.182D-03-0.531D-04-0.209D-02-0.353D-02 Coeff-Com: 0.336D-02 0.364D-01 0.756D-01 0.220D+00 0.670D+00 Coeff: -0.162D-02 0.212D-02 0.182D-03-0.531D-04-0.209D-02-0.353D-02 Coeff: 0.336D-02 0.364D-01 0.756D-01 0.220D+00 0.670D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.12D-08 MaxDP=4.88D-07 DE=-6.27D-10 OVMax= 1.69D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.55D-08 CP: 1.00D+00 3.00D+00 1.27D+00 9.94D-01 1.28D+00 CP: 1.41D+00 8.47D-01 6.52D-01 5.51D-01 7.67D-01 CP: 8.44D-01 E= -1706.29474334226 Delta-E= 0.000000001391 Rises=F Damp=F DIIS: error= 6.40D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -1706.29474334365 IErMin=12 ErrMin= 6.40D-08 ErrMax= 6.40D-08 EMaxC= 1.00D-01 BMatC= 8.01D-13 BMatP= 2.99D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.466D-03 0.609D-03 0.761D-04 0.309D-04-0.201D-03-0.177D-02 Coeff-Com: -0.829D-03 0.683D-02 0.185D-01 0.796D-01 0.398D+00 0.499D+00 Coeff: -0.466D-03 0.609D-03 0.761D-04 0.309D-04-0.201D-03-0.177D-02 Coeff: -0.829D-03 0.683D-02 0.185D-01 0.796D-01 0.398D+00 0.499D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=6.94D-09 MaxDP=2.49D-07 DE= 1.39D-09 OVMax= 5.13D-07 Cycle 13 Pass 1 IDiag 1: RMSU= 4.78D-09 CP: 1.00D+00 3.00D+00 1.27D+00 9.94D-01 1.28D+00 CP: 1.41D+00 8.48D-01 6.50D-01 5.56D-01 7.66D-01 CP: 8.65D-01 8.31D-01 E= -1706.29474334326 Delta-E= -0.000000000999 Rises=F Damp=F DIIS: error= 2.61D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=11 EnMin= -1706.29474334365 IErMin=13 ErrMin= 2.61D-08 ErrMax= 2.61D-08 EMaxC= 1.00D-01 BMatC= 8.65D-14 BMatP= 8.01D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.364D-04-0.492D-04 0.415D-05 0.230D-04 0.227D-03-0.305D-03 Coeff-Com: -0.100D-02-0.291D-02-0.411D-02 0.245D-02 0.953D-01 0.277D+00 Coeff-Com: 0.634D+00 Coeff: 0.364D-04-0.492D-04 0.415D-05 0.230D-04 0.227D-03-0.305D-03 Coeff: -0.100D-02-0.291D-02-0.411D-02 0.245D-02 0.953D-01 0.277D+00 Coeff: 0.634D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=3.07D-09 MaxDP=1.20D-07 DE=-9.99D-10 OVMax= 3.92D-07 SCF Done: E(RB+HF-LYP) = -1706.29474334 A.U. after 13 cycles Convg = 0.3071D-08 -V/T = 3.1689 S**2 = 0.0000 KE= 7.867238437574D+02 PE=-1.023215396450D+04 EE= 4.477861168448D+03 Leave Link 502 at Fri Sep 19 17:46:42 2008, MaxMem= 1009254400 cpu: 2817.1 (Enter /share/apps//g03/l801.exe) Range of M.O.s used for correlation: 1 284 NBasis= 284 NAE= 116 NBE= 116 NFC= 0 NFV= 0 NROrb= 284 NOA= 116 NOB= 116 NVA= 168 NVB= 168 **** Warning!!: The largest alpha MO coefficient is 0.12091216D+02 **** Warning!!: The smallest alpha delta epsilon is 0.45185988D-01 Leave Link 801 at Fri Sep 19 17:46:53 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l1101.exe) Using compressed storage, NAtomX= 21. Will process 22 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6683 LenP2D= 27551. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Fri Sep 19 17:47:29 2008, MaxMem= 1009254400 cpu: 101.0 (Enter /share/apps//g03/l1102.exe) Use density number 0. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Sep 19 17:47:40 2008, MaxMem= 1009254400 cpu: 0.5 (Enter /share/apps//g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 21. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 1009254230. G2DrvN: will do 22 centers at a time, making 1 passes doing MaxLOS=2. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Fri Sep 19 18:21:56 2008, MaxMem= 1009254400 cpu: 8157.2 (Enter /share/apps//g03/l1002.exe) Minotr: Closed-shell wavefunction. DoAtom=TTTTTTTTTTTTTTTTTTTTT Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F. MDV= 1009254209 using IRadAn= 1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 66 IRICut= 66 DoRegI=T DoRafI=T ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. There are 66 degrees of freedom in the 1st order CPHF. 63 vectors were produced by pass 0. AX will form 63 AO Fock derivatives at one time. 63 vectors were produced by pass 1. 63 vectors were produced by pass 2. 63 vectors were produced by pass 3. 63 vectors were produced by pass 4. 60 vectors were produced by pass 5. 35 vectors were produced by pass 6. 6 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 3.55D-15 Conv= 1.00D-12. Inverted reduced A of dimension 422 with in-core refinement. Isotropic polarizability for W= 0.000000 497.92 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Fri Sep 19 19:13:12 2008, MaxMem= 1009254400 cpu: 12184.4 (Enter /share/apps//g03/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 7261 LenP2D= 41224. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Fri Sep 19 19:14:18 2008, MaxMem= 1009254400 cpu: 219.4 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Sep 19 19:14:28 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral second derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Fri Sep 19 19:56:08 2008, MaxMem= 1009254400 cpu: 9930.1 (Enter /share/apps//g03/l716.exe) Dipole =-1.84532746D-03-1.55450964D-04-3.75074000D+00 Polarizability= 4.09084572D+02 1.12830854D-01 3.78309771D+02 4.74838871D-01-1.98299986D+00 7.06371022D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000057033 0.000303070 -0.000073273 2 47 0.000028916 -0.000171979 -0.000117698 3 47 -0.000117916 0.000056440 -0.000035361 4 47 0.000098355 0.000047396 -0.000032487 5 47 -0.000017900 0.000110335 -0.000195472 6 47 -0.000074007 0.000003051 0.000178482 7 47 0.000087416 -0.000017537 0.000182624 8 47 0.000083640 -0.000102349 0.000071970 9 47 -0.000076780 -0.000132591 0.000063270 10 47 -0.000011498 0.000014459 -0.000259026 11 7 -0.003362299 -0.000100452 0.010569507 12 6 -0.009904586 -0.000009162 0.006435376 13 6 0.011969324 0.000085529 0.004779545 14 6 -0.010144811 -0.000052595 -0.004484215 15 1 -0.000809498 -0.000008647 0.000031870 16 6 0.008268535 0.000015651 -0.006928587 17 1 0.001179556 0.000004718 -0.000069683 18 6 0.002724062 -0.000049077 -0.010396752 19 1 0.000086720 -0.000001758 0.000239418 20 1 -0.000135881 -0.000001188 0.000026989 21 1 0.000185685 0.000006686 0.000013502 ------------------------------------------------------------------- Cartesian Forces: Max 0.011969324 RMS 0.003532553 Leave Link 716 at Fri Sep 19 19:56:19 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014657995 RMS 0.001906226 Search for a local minimum. Step number 3 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Energy Rises -- skip Quadratic search. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01083861 RMS(Int)= 0.00000979 Iteration 2 RMS(Cart)= 0.00001529 RMS(Int)= 0.00000276 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000276 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.67476 -0.00001 0.00000 -0.00003 -0.00003 5.67473 R2 5.66415 0.00000 0.00000 0.00000 0.00000 5.66415 R3 5.62110 -0.00008 0.00000 -0.00029 -0.00029 5.62081 R4 5.62770 -0.00010 0.00000 -0.00033 -0.00033 5.62738 R5 4.71004 -0.00022 0.00000 -0.00074 -0.00074 4.70930 R6 5.63737 -0.00007 0.00000 -0.00025 -0.00025 5.63711 R7 5.64707 -0.00005 0.00000 -0.00018 -0.00018 5.64689 R8 5.63823 -0.00009 0.00000 -0.00029 -0.00029 5.63793 R9 5.72125 0.00006 0.00000 0.00022 0.00022 5.72147 R10 5.34430 -0.00002 0.00000 -0.00005 -0.00005 5.34425 R11 5.45871 -0.00008 0.00000 -0.00027 -0.00027 5.45845 R12 5.46538 -0.00007 0.00000 -0.00023 -0.00023 5.46515 R13 5.34044 -0.00002 0.00000 -0.00007 -0.00007 5.34037 R14 5.34407 -0.00002 0.00000 -0.00006 -0.00006 5.34401 R15 5.45831 -0.00007 0.00000 -0.00024 -0.00024 5.45806 R16 5.46474 -0.00006 0.00000 -0.00020 -0.00020 5.46454 R17 5.33970 -0.00002 0.00000 -0.00006 -0.00006 5.33964 R18 5.46712 -0.00012 0.00000 -0.00039 -0.00039 5.46672 R19 5.46858 -0.00012 0.00000 -0.00042 -0.00042 5.46816 R20 5.29686 -0.00003 0.00000 -0.00012 -0.00012 5.29674 R21 5.29537 -0.00002 0.00000 -0.00007 -0.00007 5.29530 R22 5.29485 -0.00001 0.00000 -0.00003 -0.00003 5.29482 R23 5.29625 -0.00003 0.00000 -0.00011 -0.00011 5.29614 R24 5.46733 -0.00010 0.00000 -0.00035 -0.00035 5.46697 R25 5.46568 -0.00010 0.00000 -0.00032 -0.00032 5.46536 R26 2.54786 0.01058 0.00000 0.03610 0.03611 2.58397 R27 2.54037 0.01466 0.00000 0.05000 0.05001 2.59038 R28 2.63670 0.01051 0.00000 0.03586 0.03586 2.67256 R29 2.05174 0.00070 0.00000 0.00238 0.00238 2.05411 R30 2.63570 0.01099 0.00000 0.03748 0.03748 2.67318 R31 2.05123 0.00095 0.00000 0.00323 0.00323 2.05446 R32 2.63740 0.01257 0.00000 0.04287 0.04286 2.68026 R33 2.05207 -0.00019 0.00000 -0.00065 -0.00065 2.05143 R34 2.64430 0.00893 0.00000 0.03048 0.03047 2.67477 R35 2.05196 -0.00013 0.00000 -0.00045 -0.00045 2.05151 R36 2.05357 -0.00001 0.00000 -0.00004 -0.00004 2.05352 A1 1.45027 0.00001 0.00000 0.00002 0.00002 1.45030 A2 2.40425 -0.00003 0.00000 -0.00009 -0.00009 2.40416 A3 1.44973 0.00001 0.00000 0.00002 0.00002 1.44975 A4 2.40886 -0.00002 0.00000 -0.00006 -0.00006 2.40880 A5 2.42854 0.00002 0.00000 0.00007 0.00007 2.42860 A6 2.42430 0.00001 0.00000 0.00004 0.00004 2.42434 A7 1.45525 0.00001 0.00000 0.00003 0.00003 1.45527 A8 1.46679 0.00000 0.00000 0.00001 0.00001 1.46680 A9 2.08983 -0.00002 0.00000 -0.00005 -0.00005 2.08977 A10 2.10214 0.00001 0.00000 0.00003 0.00003 2.10217 A11 1.77437 0.00000 0.00000 -0.00001 -0.00001 1.77436 A12 1.58380 0.00001 0.00000 0.00002 0.00002 1.58383 A13 1.77350 0.00000 0.00000 0.00000 0.00000 1.77349 A14 2.08858 -0.00002 0.00000 -0.00008 -0.00008 2.08851 A15 2.10131 0.00000 0.00000 0.00001 0.00001 2.10132 A16 1.77528 0.00000 0.00000 -0.00002 -0.00002 1.77526 A17 1.58399 0.00001 0.00000 0.00002 0.00002 1.58401 A18 1.77350 0.00000 0.00000 -0.00001 -0.00001 1.77349 A19 2.08697 0.00000 0.00000 0.00000 0.00000 2.08696 A20 2.08817 0.00000 0.00000 0.00002 0.00002 2.08819 A21 1.55693 -0.00001 0.00000 -0.00002 -0.00002 1.55691 A22 1.76167 0.00001 0.00000 0.00002 0.00002 1.76169 A23 1.76182 0.00001 0.00000 0.00003 0.00003 1.76185 A24 2.09325 -0.00002 0.00000 -0.00007 -0.00007 2.09318 A25 2.10168 -0.00001 0.00000 -0.00003 -0.00003 2.10166 A26 1.77456 0.00000 0.00000 0.00000 0.00000 1.77456 A27 1.78507 0.00001 0.00000 0.00003 0.00003 1.78510 A28 1.57002 0.00000 0.00000 0.00000 0.00000 1.57002 A29 2.09378 -0.00002 0.00000 -0.00007 -0.00007 2.09371 A30 2.10458 -0.00001 0.00000 -0.00002 -0.00002 2.10456 A31 1.77442 0.00000 0.00000 0.00001 0.00001 1.77443 A32 1.78556 0.00001 0.00000 0.00003 0.00003 1.78559 A33 1.57146 0.00000 0.00000 0.00000 0.00000 1.57146 A34 2.10536 0.00000 0.00000 0.00001 0.00001 2.10537 A35 2.10329 -0.00001 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D25 -0.60994 -0.00003 0.00000 -0.00012 -0.00012 -0.61006 D26 0.57935 -0.00002 0.00000 -0.00008 -0.00008 0.57927 D27 0.60905 0.00003 0.00000 0.00011 0.00011 0.60916 D28 -0.57942 0.00003 0.00000 0.00009 0.00009 -0.57933 D29 0.59280 0.00002 0.00000 0.00006 0.00006 0.59285 D30 -0.58901 -0.00001 0.00000 -0.00002 -0.00002 -0.58903 D31 0.58553 -0.00001 0.00000 -0.00002 -0.00002 0.58551 D32 -0.58830 -0.00001 0.00000 -0.00002 -0.00002 -0.58832 D33 -1.05397 -0.00001 0.00000 -0.00003 -0.00003 -1.05399 D34 -0.00947 -0.00001 0.00000 -0.00004 -0.00004 -0.00950 D35 -0.00235 -0.00002 0.00000 -0.00006 -0.00006 -0.00241 D36 1.04215 -0.00002 0.00000 -0.00007 -0.00007 1.04208 D37 1.57547 0.00003 0.00000 0.00010 0.00010 1.57557 D38 0.45282 0.00002 0.00000 0.00008 0.00008 0.45290 D39 0.43910 0.00000 0.00000 0.00000 0.00000 0.43911 D40 -0.68355 -0.00001 0.00000 -0.00002 -0.00002 -0.68356 D41 -1.54893 0.00002 0.00000 0.00008 0.00008 -1.54885 D42 -0.43085 0.00002 0.00000 0.00007 0.00007 -0.43079 D43 -0.43360 0.00001 0.00000 0.00004 0.00004 -0.43356 D44 0.68447 0.00001 0.00000 0.00003 0.00003 0.68450 D45 0.00235 0.00002 0.00000 0.00006 0.00006 0.00241 D46 -1.04417 0.00002 0.00000 0.00006 0.00006 -1.04410 D47 1.05472 0.00000 0.00000 0.00002 0.00002 1.05474 D48 0.00820 0.00001 0.00000 0.00002 0.00002 0.00822 D49 1.05443 0.00001 0.00000 0.00002 0.00002 1.05445 D50 0.00972 0.00001 0.00000 0.00004 0.00004 0.00976 D51 0.00235 0.00002 0.00000 0.00006 0.00006 0.00241 D52 -1.04236 0.00002 0.00000 0.00008 0.00008 -1.04228 D53 -1.57725 -0.00002 0.00000 -0.00008 -0.00008 -1.57733 D54 -0.45061 -0.00002 0.00000 -0.00007 -0.00007 -0.45068 D55 -0.44208 0.00000 0.00000 0.00000 0.00000 -0.44208 D56 0.68456 0.00000 0.00000 0.00001 0.00001 0.68458 D57 1.55051 -0.00003 0.00000 -0.00009 -0.00009 1.55042 D58 0.43047 -0.00002 0.00000 -0.00007 -0.00007 0.43040 D59 0.43593 -0.00001 0.00000 -0.00004 -0.00004 0.43589 D60 -0.68411 0.00000 0.00000 -0.00002 -0.00002 -0.68413 D61 -0.00235 -0.00002 0.00000 -0.00006 -0.00006 -0.00241 D62 1.04451 -0.00002 0.00000 -0.00007 -0.00007 1.04444 D63 -1.05516 0.00000 0.00000 -0.00001 -0.00001 -1.05517 D64 -0.00830 -0.00001 0.00000 -0.00002 -0.00002 -0.00832 D65 -1.56187 0.00000 0.00000 -0.00002 -0.00002 -1.56189 D66 -0.44272 -0.00002 0.00000 -0.00007 -0.00007 -0.44278 D67 -0.45038 0.00000 0.00000 0.00000 0.00000 -0.45037 D68 0.66878 -0.00001 0.00000 -0.00005 -0.00005 0.66873 D69 1.55858 0.00000 0.00000 -0.00001 -0.00001 1.55857 D70 0.43938 0.00001 0.00000 0.00004 0.00004 0.43942 D71 0.44965 0.00000 0.00000 -0.00001 -0.00001 0.44964 D72 -0.66955 0.00001 0.00000 0.00004 0.00004 -0.66951 D73 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00051 D74 1.05374 0.00000 0.00000 -0.00001 -0.00001 1.05373 D75 -1.05443 0.00000 0.00000 0.00001 0.00001 -1.05442 D76 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D77 -1.05202 0.00001 0.00000 0.00004 0.00004 -1.05198 D78 0.00087 0.00000 0.00000 0.00001 0.00001 0.00088 D79 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D80 1.05308 -0.00001 0.00000 -0.00003 -0.00003 1.05305 D81 1.05220 -0.00001 0.00000 -0.00003 -0.00003 1.05217 D82 0.00011 0.00000 0.00000 -0.00001 -0.00001 0.00010 D83 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D84 -1.05190 0.00001 0.00000 0.00002 0.00002 -1.05188 D85 -0.00031 0.00000 0.00000 -0.00001 -0.00001 -0.00031 D86 1.05167 -0.00001 0.00000 -0.00003 -0.00003 1.05164 D87 -1.05216 0.00001 0.00000 0.00002 0.00002 -1.05214 D88 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D89 -1.56375 0.00000 0.00000 -0.00001 -0.00001 -1.56376 D90 -0.46337 -0.00002 0.00000 -0.00008 -0.00008 -0.46345 D91 -0.43001 0.00001 0.00000 0.00004 0.00004 -0.42997 D92 0.67037 -0.00001 0.00000 -0.00003 -0.00003 0.67034 D93 1.56700 0.00001 0.00000 0.00004 0.00004 1.56704 D94 0.46449 0.00003 0.00000 0.00009 0.00009 0.46458 D95 0.43126 0.00000 0.00000 -0.00002 -0.00002 0.43124 D96 -0.67126 0.00001 0.00000 0.00003 0.00003 -0.67122 D97 3.13701 -0.00001 0.00000 -0.00004 -0.00004 3.13697 D98 -0.00431 -0.00001 0.00000 -0.00003 -0.00004 -0.00435 D99 0.00005 0.00000 0.00000 0.00000 0.00000 0.00004 D100 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D101 -3.13698 0.00001 0.00000 0.00004 0.00004 -3.13694 D102 0.00438 0.00001 0.00000 0.00003 0.00003 0.00441 D103 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D104 3.14135 0.00000 0.00000 -0.00001 -0.00001 3.14134 D105 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00005 D106 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D107 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D108 -0.00022 0.00000 0.00000 -0.00001 -0.00001 -0.00022 D109 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D110 3.14154 0.00000 0.00000 0.00000 0.00000 3.14153 D111 -3.14137 0.00000 0.00000 0.00001 0.00001 -3.14137 D112 0.00019 0.00000 0.00000 0.00001 0.00001 0.00020 D113 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D114 3.14155 0.00000 0.00000 0.00001 0.00001 3.14155 D115 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D116 -0.00017 0.00000 0.00000 0.00001 0.00001 -0.00016 D117 0.00002 0.00000 0.00000 0.00001 0.00001 0.00003 D118 -3.14151 0.00000 0.00000 -0.00001 -0.00001 -3.14152 D119 -3.14154 0.00000 0.00000 0.00001 0.00001 -3.14154 D120 0.00011 0.00000 0.00000 -0.00001 -0.00001 0.00010 Item Value Threshold Converged? Maximum Force 0.014658 0.000002 NO RMS Force 0.001906 0.000001 NO Maximum Displacement 0.048866 0.000006 NO RMS Displacement 0.010833 0.000004 NO Predicted change in Energy=-4.828034D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Sep 19 19:56:30 2008, MaxMem= 1009254400 cpu: 1.7 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -0.008542 0.027126 0.209368 2 47 0 0.007759 -0.031157 7.134460 3 47 0 1.987401 0.001519 4.903223 4 47 0 -1.984111 0.003204 4.907209 5 47 0 0.000697 -2.011167 4.902740 6 47 0 1.399740 -1.398398 2.445940 7 47 0 -1.403171 -1.396291 2.448327 8 47 0 -1.402918 1.405607 2.446017 9 47 0 1.399679 1.403753 2.443104 10 47 0 0.002218 2.012820 4.900874 11 7 0 -0.006072 0.005563 -2.282594 12 6 0 -1.180614 -0.003284 -2.982663 13 6 0 1.175244 0.007962 -2.977937 14 6 0 -1.218932 -0.010086 -4.396384 15 1 0 -2.094077 -0.004584 -2.393486 16 6 0 1.222298 0.001613 -4.391724 17 1 0 2.085617 0.015304 -2.383704 18 6 0 0.004757 -0.007586 -5.113490 19 1 0 -2.174442 -0.016961 -4.911566 20 1 0 2.180583 0.003865 -4.901861 21 1 0 0.007773 -0.012695 -6.200151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 6.925357 0.000000 3 Ag 5.100658 2.983031 0.000000 4 Ag 5.096386 2.988206 3.971514 0.000000 5 Ag 5.116880 2.983465 2.828055 2.827928 0.000000 6 Ag 3.002938 5.078305 2.888486 4.412798 2.892865 7 Ag 2.997339 5.080764 4.413203 2.888282 2.893624 8 Ag 2.974406 5.102529 4.416286 2.891710 4.436211 9 Ag 2.977879 5.099533 2.892034 4.413999 4.434933 10 Ag 5.094440 3.027669 2.826002 2.825615 4.023987 11 N 2.492056 9.417136 7.457205 7.456936 7.462993 12 C 3.400550 10.186717 8.498443 7.930682 8.222327 13 C 3.400092 10.179643 7.922898 8.494531 8.219580 14 C 4.762288 11.595930 9.836839 9.335015 9.589866 15 H 3.335463 9.757058 8.360649 7.301527 7.851711 16 C 4.762947 11.590043 9.326382 9.836219 9.588047 17 H 3.333116 9.742439 7.287602 8.349865 7.845109 18 C 5.322988 12.247973 10.211047 10.216169 10.214656 19 H 5.560309 12.242098 10.660739 9.820640 10.248350 20 H 5.560348 12.230921 9.806986 10.656571 10.244142 21 H 6.409663 13.334624 11.278476 11.284560 11.281317 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.802913 0.000000 8 Ag 3.964510 2.801899 0.000000 9 Ag 2.802153 3.961848 2.802599 0.000000 10 Ag 4.429015 4.428559 2.892998 2.892143 0.000000 11 N 5.128981 5.128225 5.125530 5.124772 7.458643 12 C 6.170438 5.611208 5.612928 6.170625 8.222768 13 C 5.607735 6.169642 6.166003 5.602346 8.214079 14 C 7.456693 6.986099 6.989741 7.458865 9.592829 15 H 6.129399 5.085013 5.087939 6.130445 7.853156 16 C 6.981774 7.458788 7.457724 6.979422 9.585714 17 H 5.078824 6.124767 6.117926 5.069159 7.835540 18 C 7.811871 7.816127 7.818235 7.812797 10.216140 19 H 8.295544 7.527645 7.533457 8.299635 10.253869 20 H 7.521053 8.296324 8.294435 7.517846 10.240839 21 H 8.866377 8.871374 8.874561 8.868460 11.284303 11 12 13 14 15 11 N 0.000000 12 C 1.367379 0.000000 13 C 1.370771 2.355889 0.000000 14 C 2.437086 1.414257 2.782876 0.000000 15 H 2.090973 1.086989 3.321174 2.185751 0.000000 16 C 2.440766 2.785581 1.414584 2.441263 3.871865 17 H 2.094154 3.320748 1.087173 3.869312 4.179753 18 C 2.830947 2.438349 2.435337 1.418330 3.435627 19 H 3.407907 2.169919 3.867808 1.085568 2.519393 20 H 3.412041 3.870532 2.170762 3.436918 4.956282 21 H 3.917624 3.429953 3.427255 2.181373 4.348395 16 17 18 19 20 16 C 0.000000 17 H 2.185784 0.000000 18 C 1.415429 3.432526 0.000000 19 H 3.436339 4.953709 2.188554 0.000000 20 H 1.085613 2.519972 2.186124 4.355086 0.000000 21 H 2.178459 4.345513 1.086677 2.534271 2.531193 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag10N Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.1454199 0.0524547 0.0521014 Leave Link 202 at Fri Sep 19 19:56:41 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3257.0686763829 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Sep 19 19:56:52 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6679 LenP2D= 27496. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 5 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1752 NPtTot= 721320 NUsed= 733669 NTot= 733701 NSgBfM= 304 304 304 304. Leave Link 302 at Fri Sep 19 19:57:18 2008, MaxMem= 1009254400 cpu: 59.9 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Sep 19 19:57:29 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 13348.2480685169 Leave Link 401 at Fri Sep 19 19:57:56 2008, MaxMem= 1009254400 cpu: 67.1 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 733668 words used for storage of precomputed grid. IEnd= 1077466 IEndB= 1077466 NGot=1009254400 MDV=1008286295 LenX=1008286295 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.29429460011 DIIS: error= 1.87D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.29429460011 IErMin= 1 ErrMin= 1.87D-03 ErrMax= 1.87D-03 EMaxC= 1.00D-01 BMatC= 4.55D-04 BMatP= 4.55D-04 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.87D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.045 Goal= None Shift= 0.000 GapD= 0.045 DampG=0.250 DampE=1.000 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=2.96D-04 MaxDP=1.45D-02 OVMax= 5.05D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 7.39D-05 CP: 1.00D+00 E= -1706.29448342904 Delta-E= -0.000188828931 Rises=F Damp=T DIIS: error= 1.32D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.29448342904 IErMin= 2 ErrMin= 1.32D-03 ErrMax= 1.32D-03 EMaxC= 1.00D-01 BMatC= 2.22D-04 BMatP= 4.55D-04 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.32D-02 Coeff-Com: -0.189D+01 0.289D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.187D+01 0.287D+01 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.13D-04 MaxDP=9.61D-03 DE=-1.89D-04 OVMax= 3.24D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 8.69D-05 CP: 1.00D+00 3.00D+00 E= -1706.29494947937 Delta-E= -0.000466050335 Rises=F Damp=F DIIS: error= 6.51D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1706.29494947937 IErMin= 3 ErrMin= 6.51D-04 ErrMax= 6.51D-04 EMaxC= 1.00D-01 BMatC= 4.83D-05 BMatP= 2.22D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.51D-03 Coeff-Com: -0.117D+01 0.160D+01 0.568D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.116D+01 0.159D+01 0.571D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=4.37D-05 MaxDP=3.32D-03 DE=-4.66D-04 OVMax= 3.23D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 3.68D-05 CP: 1.00D+00 3.00D+00 7.30D-01 E= -1706.29498421770 Delta-E= -0.000034738328 Rises=F Damp=F DIIS: error= 4.50D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.29498421770 IErMin= 4 ErrMin= 4.50D-04 ErrMax= 4.50D-04 EMaxC= 1.00D-01 BMatC= 1.70D-05 BMatP= 4.83D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.50D-03 Coeff-Com: -0.634D+00 0.839D+00 0.420D+00 0.375D+00 Coeff-En: 0.000D+00 0.000D+00 0.275D+00 0.725D+00 Coeff: -0.631D+00 0.835D+00 0.419D+00 0.377D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.29D-05 MaxDP=1.14D-03 DE=-3.47D-05 OVMax= 1.70D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.47D-05 CP: 1.00D+00 3.00D+00 8.06D-01 5.61D-01 E= -1706.29500348619 Delta-E= -0.000019268491 Rises=F Damp=F DIIS: error= 5.10D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.29500348619 IErMin= 5 ErrMin= 5.10D-05 ErrMax= 5.10D-05 EMaxC= 1.00D-01 BMatC= 3.76D-07 BMatP= 1.70D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.298D+00 0.392D+00 0.216D+00 0.204D+00 0.486D+00 Coeff: -0.298D+00 0.392D+00 0.216D+00 0.204D+00 0.486D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=7.77D-06 MaxDP=3.41D-04 DE=-1.93D-05 OVMax= 5.93D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 4.88D-06 CP: 1.00D+00 3.00D+00 7.97D-01 6.68D-01 6.94D-01 E= -1706.29500381632 Delta-E= -0.000000330127 Rises=F Damp=F DIIS: error= 2.49D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.29500381632 IErMin= 6 ErrMin= 2.49D-05 ErrMax= 2.49D-05 EMaxC= 1.00D-01 BMatC= 1.33D-07 BMatP= 3.76D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.415D-01 0.529D-01 0.461D-01 0.379D-01 0.362D+00 0.542D+00 Coeff: -0.415D-01 0.529D-01 0.461D-01 0.379D-01 0.362D+00 0.542D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=3.93D-06 MaxDP=1.96D-04 DE=-3.30D-07 OVMax= 3.29D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 9.64D-07 CP: 1.00D+00 3.00D+00 8.09D-01 6.12D-01 8.26D-01 CP: 5.18D-01 E= -1706.29500405317 Delta-E= -0.000000236845 Rises=F Damp=F DIIS: error= 1.00D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.29500405317 IErMin= 7 ErrMin= 1.00D-05 ErrMax= 1.00D-05 EMaxC= 1.00D-01 BMatC= 1.11D-08 BMatP= 1.33D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.541D-02 0.611D-02 0.145D-01 0.992D-02 0.193D+00 0.351D+00 Coeff-Com: 0.431D+00 Coeff: -0.541D-02 0.611D-02 0.145D-01 0.992D-02 0.193D+00 0.351D+00 Coeff: 0.431D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=8.23D-07 MaxDP=4.31D-05 DE=-2.37D-07 OVMax= 5.93D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 3.29D-07 CP: 1.00D+00 3.00D+00 8.09D-01 6.19D-01 8.03D-01 CP: 6.10D-01 5.58D-01 E= -1706.29500407267 Delta-E= -0.000000019509 Rises=F Damp=F DIIS: error= 2.63D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1706.29500407267 IErMin= 8 ErrMin= 2.63D-06 ErrMax= 2.63D-06 EMaxC= 1.00D-01 BMatC= 2.42D-10 BMatP= 1.11D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.222D-02-0.309D-02 0.539D-03 0.946D-04 0.285D-01 0.696D-01 Coeff-Com: 0.168D+00 0.734D+00 Coeff: 0.222D-02-0.309D-02 0.539D-03 0.946D-04 0.285D-01 0.696D-01 Coeff: 0.168D+00 0.734D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.47D-07 MaxDP=4.71D-06 DE=-1.95D-08 OVMax= 1.42D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.12D-07 CP: 1.00D+00 3.00D+00 8.08D-01 6.21D-01 8.03D-01 CP: 6.02D-01 5.97D-01 8.43D-01 E= -1706.29500407216 Delta-E= 0.000000000511 Rises=F Damp=F DIIS: error= 7.01D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -1706.29500407267 IErMin= 9 ErrMin= 7.01D-07 ErrMax= 7.01D-07 EMaxC= 1.00D-01 BMatC= 5.45D-11 BMatP= 2.42D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.155D-02-0.209D-02-0.333D-03-0.563D-03 0.775D-02 0.231D-01 Coeff-Com: 0.789D-01 0.438D+00 0.454D+00 Coeff: 0.155D-02-0.209D-02-0.333D-03-0.563D-03 0.775D-02 0.231D-01 Coeff: 0.789D-01 0.438D+00 0.454D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=5.64D-08 MaxDP=2.13D-06 DE= 5.11D-10 OVMax= 4.70D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 4.73D-08 CP: 1.00D+00 3.00D+00 8.08D-01 6.20D-01 8.03D-01 CP: 6.01D-01 6.00D-01 8.77D-01 8.11D-01 E= -1706.29500406829 Delta-E= 0.000000003875 Rises=F Damp=F DIIS: error= 1.99D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 8 EnMin= -1706.29500407267 IErMin=10 ErrMin= 1.99D-07 ErrMax= 1.99D-07 EMaxC= 1.00D-01 BMatC= 5.99D-12 BMatP= 5.45D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.636D-03-0.846D-03-0.249D-03-0.438D-03 0.104D-02 0.462D-02 Coeff-Com: 0.243D-01 0.164D+00 0.266D+00 0.541D+00 Coeff: 0.636D-03-0.846D-03-0.249D-03-0.438D-03 0.104D-02 0.462D-02 Coeff: 0.243D-01 0.164D+00 0.266D+00 0.541D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=3.06D-08 MaxDP=9.63D-07 DE= 3.88D-09 OVMax= 4.52D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 2.39D-08 CP: 1.00D+00 3.00D+00 8.08D-01 6.20D-01 8.04D-01 CP: 6.01D-01 6.06D-01 8.93D-01 9.18D-01 7.99D-01 E= -1706.29500406925 Delta-E= -0.000000000962 Rises=F Damp=F DIIS: error= 1.29D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin= 8 EnMin= -1706.29500407267 IErMin=11 ErrMin= 1.29D-07 ErrMax= 1.29D-07 EMaxC= 1.00D-01 BMatC= 2.24D-12 BMatP= 5.99D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.119D-03-0.151D-03-0.118D-03-0.222D-03-0.123D-02-0.202D-02 Coeff-Com: -0.791D-03 0.204D-01 0.891D-01 0.416D+00 0.479D+00 Coeff: 0.119D-03-0.151D-03-0.118D-03-0.222D-03-0.123D-02-0.202D-02 Coeff: -0.791D-03 0.204D-01 0.891D-01 0.416D+00 0.479D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.48D-08 MaxDP=4.41D-07 DE=-9.62D-10 OVMax= 2.37D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 9.25D-09 CP: 1.00D+00 3.00D+00 8.08D-01 6.20D-01 8.04D-01 CP: 6.02D-01 6.07D-01 9.09D-01 9.46D-01 1.00D+00 CP: 9.36D-01 E= -1706.29500407083 Delta-E= -0.000000001580 Rises=F Damp=F DIIS: error= 3.02D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin= 8 EnMin= -1706.29500407267 IErMin=12 ErrMin= 3.02D-08 ErrMax= 3.02D-08 EMaxC= 1.00D-01 BMatC= 1.43D-13 BMatP= 2.24D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.863D-04 0.118D-03-0.234D-05-0.332D-05-0.854D-03-0.182D-02 Coeff-Com: -0.594D-02-0.290D-01-0.208D-01 0.856D-01 0.190D+00 0.783D+00 Coeff: -0.863D-04 0.118D-03-0.234D-05-0.332D-05-0.854D-03-0.182D-02 Coeff: -0.594D-02-0.290D-01-0.208D-01 0.856D-01 0.190D+00 0.783D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.04D-08 MaxDP=3.39D-07 DE=-1.58D-09 OVMax= 2.38D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 4.28D-09 CP: 1.00D+00 3.00D+00 8.08D-01 6.20D-01 8.04D-01 CP: 6.02D-01 6.08D-01 9.17D-01 9.97D-01 1.08D+00 CP: 1.11D+00 1.28D+00 E= -1706.29500406727 Delta-E= 0.000000003559 Rises=F Damp=F DIIS: error= 3.43D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin= 8 EnMin= -1706.29500407267 IErMin=12 ErrMin= 3.02D-08 ErrMax= 3.43D-08 EMaxC= 1.00D-01 BMatC= 6.71D-14 BMatP= 1.43D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.852D-04 0.114D-03 0.291D-04 0.533D-04-0.215D-03-0.681D-03 Coeff-Com: -0.319D-02-0.223D-01-0.335D-01-0.407D-01-0.218D-02 0.488D+00 Coeff-Com: 0.615D+00 Coeff: -0.852D-04 0.114D-03 0.291D-04 0.533D-04-0.215D-03-0.681D-03 Coeff: -0.319D-02-0.223D-01-0.335D-01-0.407D-01-0.218D-02 0.488D+00 Coeff: 0.615D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=5.08D-09 MaxDP=1.78D-07 DE= 3.56D-09 OVMax= 1.11D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 1.51D-09 CP: 1.00D+00 3.00D+00 8.08D-01 6.20D-01 8.04D-01 CP: 6.02D-01 6.09D-01 9.20D-01 1.02D+00 1.13D+00 CP: 1.20D+00 1.50D+00 1.09D+00 E= -1706.29500406949 Delta-E= -0.000000002217 Rises=F Damp=F DIIS: error= 1.10D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin= 8 EnMin= -1706.29500407267 IErMin=14 ErrMin= 1.10D-08 ErrMax= 1.10D-08 EMaxC= 1.00D-01 BMatC= 8.45D-15 BMatP= 6.71D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.205D-04 0.267D-04 0.143D-04 0.293D-04 0.107D-03 0.656D-04 Coeff-Com: -0.977D-04-0.399D-02-0.131D-01-0.430D-01-0.531D-01 0.601D-01 Coeff-Com: 0.295D+00 0.758D+00 Coeff: -0.205D-04 0.267D-04 0.143D-04 0.293D-04 0.107D-03 0.656D-04 Coeff: -0.977D-04-0.399D-02-0.131D-01-0.430D-01-0.531D-01 0.601D-01 Coeff: 0.295D+00 0.758D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.68D-09 MaxDP=9.41D-08 DE=-2.22D-09 OVMax= 6.16D-07 SCF Done: E(RB+HF-LYP) = -1706.29500407 A.U. after 14 cycles Convg = 0.2676D-08 -V/T = 3.1697 S**2 = 0.0000 KE= 7.864132969171D+02 PE=-1.022355304317D+04 EE= 4.473776065801D+03 Leave Link 502 at Fri Sep 19 20:10:24 2008, MaxMem= 1009254400 cpu: 2931.5 (Enter /share/apps//g03/l801.exe) Range of M.O.s used for correlation: 1 284 NBasis= 284 NAE= 116 NBE= 116 NFC= 0 NFV= 0 NROrb= 284 NOA= 116 NOB= 116 NVA= 168 NVB= 168 **** Warning!!: The largest alpha MO coefficient is 0.12078224D+02 **** Warning!!: The smallest alpha delta epsilon is 0.45127611D-01 Leave Link 801 at Fri Sep 19 20:10:34 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l1101.exe) Using compressed storage, NAtomX= 21. Will process 22 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6679 LenP2D= 27496. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Fri Sep 19 20:11:11 2008, MaxMem= 1009254400 cpu: 101.4 (Enter /share/apps//g03/l1102.exe) Use density number 0. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Sep 19 20:11:22 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 21. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 1009254230. G2DrvN: will do 22 centers at a time, making 1 passes doing MaxLOS=2. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Fri Sep 19 20:45:34 2008, MaxMem= 1009254400 cpu: 8144.3 (Enter /share/apps//g03/l1002.exe) Minotr: Closed-shell wavefunction. DoAtom=TTTTTTTTTTTTTTTTTTTTT Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F. MDV= 1009254209 using IRadAn= 1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 66 IRICut= 66 DoRegI=T DoRafI=T ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. There are 66 degrees of freedom in the 1st order CPHF. 63 vectors were produced by pass 0. AX will form 63 AO Fock derivatives at one time. 63 vectors were produced by pass 1. 63 vectors were produced by pass 2. 63 vectors were produced by pass 3. 63 vectors were produced by pass 4. 59 vectors were produced by pass 5. 35 vectors were produced by pass 6. 6 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 4.12D-15 Conv= 1.00D-12. Inverted reduced A of dimension 421 with in-core refinement. Isotropic polarizability for W= 0.000000 499.56 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Fri Sep 19 21:36:36 2008, MaxMem= 1009254400 cpu: 12125.5 (Enter /share/apps//g03/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 7261 LenP2D= 41190. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Fri Sep 19 21:37:43 2008, MaxMem= 1009254400 cpu: 223.3 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Sep 19 21:37:53 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral second derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Fri Sep 19 22:19:21 2008, MaxMem= 1009254400 cpu: 9882.8 (Enter /share/apps//g03/l716.exe) Dipole = 2.09666767D-03-1.10623124D-04-3.78117692D+00 Polarizability= 4.10513103D+02 1.17309185D-01 3.78496358D+02 5.32960244D-01-1.98807981D+00 7.09666613D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000036235 0.000306026 -0.000128907 2 47 0.000039577 -0.000174440 -0.000098414 3 47 -0.000114435 0.000056960 -0.000021929 4 47 0.000090066 0.000048867 -0.000026785 5 47 -0.000019791 0.000099049 -0.000179428 6 47 -0.000071172 -0.000000745 0.000172392 7 47 0.000087248 -0.000012826 0.000165694 8 47 0.000084874 -0.000107319 0.000054944 9 47 -0.000075715 -0.000129188 0.000058115 10 47 -0.000014297 0.000025803 -0.000246187 11 7 0.002506902 -0.000161922 -0.007840981 12 6 0.008041175 0.000026885 -0.004308578 13 6 -0.009566719 -0.000053242 -0.003170319 14 6 0.008042792 0.000068301 0.002921974 15 1 0.000685289 -0.000001337 0.000033202 16 6 -0.006687451 -0.000001633 0.004659070 17 1 -0.000943543 -0.000005078 0.000107349 18 6 -0.001952956 0.000016774 0.008159356 19 1 -0.000038366 -0.000004586 -0.000226399 20 1 0.000075141 -0.000000944 -0.000077140 21 1 -0.000132384 0.000004594 -0.000007028 ------------------------------------------------------------------- Cartesian Forces: Max 0.009566719 RMS 0.002715322 Leave Link 716 at Fri Sep 19 22:19:32 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011542489 RMS 0.001479545 Search for a local minimum. Step number 4 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.00192 -0.00173 -0.00007 0.00001 0.00003 Eigenvalues --- 0.00088 0.00090 0.00171 0.00391 0.00590 Eigenvalues --- 0.00603 0.00613 0.00695 0.00907 0.00926 Eigenvalues --- 0.00961 0.00981 0.01182 0.01219 0.01231 Eigenvalues --- 0.01251 0.01486 0.01630 0.01744 0.01762 Eigenvalues --- 0.01766 0.01939 0.01952 0.01953 0.02075 Eigenvalues --- 0.02207 0.02286 0.02521 0.02550 0.02679 Eigenvalues --- 0.02784 0.03095 0.03105 0.10740 0.11351 Eigenvalues --- 0.12218 0.12756 0.13144 0.18318 0.20254 Eigenvalues --- 0.20832 0.26886 0.36076 0.36201 0.36643 Eigenvalues --- 0.36811 0.36867 0.39205 0.39602 0.45576 Eigenvalues --- 0.46865 0.493701000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.97209418D-03. Quintic linear search produced a step of -0.47176. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.067 Iteration 1 RMS(Cart)= 0.03155661 RMS(Int)= 0.00361109 Iteration 2 RMS(Cart)= 0.00272742 RMS(Int)= 0.00153052 Iteration 3 RMS(Cart)= 0.00000440 RMS(Int)= 0.00153050 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00153050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.67473 0.00000 -0.04108 -0.08738 -0.12791 5.54682 R2 5.66415 0.00000 -0.03898 -0.08529 -0.12374 5.54041 R3 5.62081 -0.00008 0.03990 0.07970 0.11992 5.74073 R4 5.62738 -0.00009 0.04103 0.08405 0.12538 5.75276 R5 4.70930 -0.00025 -0.00004 0.00453 0.00449 4.71380 R6 5.63711 -0.00007 -0.00005 0.00641 0.00703 5.64414 R7 5.64689 -0.00004 -0.00079 0.00947 0.00934 5.65623 R8 5.63793 -0.00008 0.07456 0.13562 0.20995 5.84788 R9 5.72147 0.00007 -0.07239 -0.17385 -0.24641 5.47506 R10 5.34425 -0.00001 -0.00348 -0.00812 -0.01194 5.33231 R11 5.45845 -0.00007 0.00585 0.01128 0.01722 5.47567 R12 5.46515 -0.00006 -0.00559 -0.01242 -0.01807 5.44709 R13 5.34037 -0.00002 0.00352 0.00632 0.00967 5.35004 R14 5.34401 -0.00002 -0.00356 -0.00860 -0.01247 5.33154 R15 5.45806 -0.00006 0.00591 0.01153 0.01751 5.47558 R16 5.46454 -0.00005 -0.00567 -0.01259 -0.01833 5.44621 R17 5.33964 -0.00002 0.00369 0.00648 0.01007 5.34971 R18 5.46672 -0.00011 0.00022 -0.00079 -0.00086 5.46586 R19 5.46816 -0.00011 0.00022 -0.00041 -0.00047 5.46769 R20 5.29674 -0.00004 -0.00093 -0.00137 -0.00486 5.29188 R21 5.29530 -0.00002 0.00038 -0.00231 0.00037 5.29567 R22 5.29482 -0.00001 0.00039 -0.00222 0.00042 5.29524 R23 5.29614 -0.00004 0.00038 0.00142 -0.00105 5.29509 R24 5.46697 -0.00009 -0.00007 -0.00102 -0.00133 5.46565 R25 5.46536 -0.00009 0.00004 -0.00112 -0.00131 5.46405 R26 2.58397 -0.00863 -0.01684 0.00001 -0.01682 2.56715 R27 2.59038 -0.01154 -0.02333 0.00005 -0.02327 2.56711 R28 2.67256 -0.00754 -0.01672 0.00015 -0.01657 2.65599 R29 2.05411 -0.00056 -0.00111 0.00003 -0.00108 2.05303 R30 2.67318 -0.00786 -0.01747 0.00016 -0.01731 2.65587 R31 2.05446 -0.00073 -0.00151 0.00003 -0.00148 2.05298 R32 2.68026 -0.00992 -0.02000 0.00008 -0.01993 2.66033 R33 2.05143 0.00014 0.00030 0.00000 0.00031 2.05173 R34 2.67477 -0.00731 -0.01422 0.00003 -0.01419 2.66058 R35 2.05151 0.00010 0.00021 0.00001 0.00022 2.05173 R36 2.05352 0.00001 0.00002 0.00000 0.00002 2.05355 A1 1.45030 0.00000 -0.00034 -0.00002 -0.00100 1.44930 A2 2.40416 -0.00002 0.01763 0.03751 0.05232 2.45648 A3 1.44975 0.00000 0.00013 0.00094 0.00044 1.45019 A4 2.40880 -0.00002 0.01737 0.03818 0.05288 2.46168 A5 2.42860 0.00002 -0.01808 -0.03626 -0.05576 2.37284 A6 2.42434 0.00001 -0.01800 -0.03728 -0.05669 2.36765 A7 1.45527 0.00001 -0.00049 0.00544 0.00333 1.45861 A8 1.46680 0.00000 0.00011 -0.00197 -0.00200 1.46480 A9 2.08977 -0.00001 0.01130 0.01908 0.02945 2.11922 A10 2.10217 0.00001 -0.01104 -0.02796 -0.03973 2.06244 A11 1.77436 0.00000 -0.00042 -0.00494 -0.00466 1.76970 A12 1.58383 0.00001 0.00071 -0.00919 -0.00702 1.57681 A13 1.77349 0.00000 0.00099 -0.00199 -0.00017 1.77332 A14 2.08851 -0.00002 0.01153 0.01891 0.02954 2.11805 A15 2.10132 0.00000 -0.01106 -0.02866 -0.04039 2.06093 A16 1.77526 0.00000 -0.00081 -0.00561 -0.00575 1.76951 A17 1.58401 0.00001 0.00069 -0.00913 -0.00700 1.57701 A18 1.77349 0.00000 0.00136 -0.00114 0.00102 1.77451 A19 2.08696 0.00000 -0.01013 -0.01745 -0.02786 2.05911 A20 2.08819 0.00001 -0.01011 -0.01669 -0.02710 2.06109 A21 1.55691 -0.00001 0.00062 0.01189 0.01112 1.56802 A22 1.76169 0.00000 0.00168 0.00748 0.00845 1.77014 A23 1.76185 0.00001 0.00131 0.00667 0.00728 1.76912 A24 2.09318 -0.00002 0.01109 0.02444 0.03529 2.12847 A25 2.10166 -0.00001 -0.00001 -0.00160 -0.00152 2.10014 A26 1.77456 0.00000 -0.00017 0.00337 0.00286 1.77742 A27 1.78510 0.00001 -0.00264 -0.00901 -0.01146 1.77365 A28 1.57002 0.00000 0.00069 0.00141 0.00207 1.57210 A29 2.09371 -0.00002 0.01056 0.02334 0.03364 2.12736 A30 2.10456 0.00000 -0.00067 -0.00238 -0.00296 2.10160 A31 1.77443 0.00000 -0.00058 0.00229 0.00139 1.77582 A32 1.78559 0.00001 -0.00308 -0.00995 -0.01283 1.77276 A33 1.57146 0.00000 -0.00044 -0.00089 -0.00135 1.57010 A34 2.10537 0.00001 -0.01072 -0.02118 -0.03213 2.07324 A35 2.10326 0.00000 0.00069 0.00042 0.00111 2.10437 A36 1.77374 0.00000 0.00017 0.00385 0.00377 1.77750 A37 1.57023 0.00000 0.00044 0.00087 0.00135 1.57157 A38 1.78159 0.00000 0.00351 0.00372 0.00760 1.78919 A39 2.10603 0.00001 -0.01124 -0.02223 -0.03367 2.07236 A40 2.10169 0.00000 0.00030 -0.00092 -0.00061 2.10108 A41 1.77487 0.00000 -0.00030 0.00308 0.00249 1.77736 A42 1.57148 0.00000 -0.00068 -0.00140 -0.00206 1.56941 A43 1.78211 0.00000 0.00307 0.00282 0.00624 1.78835 A44 2.07738 -0.00002 0.00951 0.02473 0.03413 2.11150 A45 2.07587 -0.00002 0.00976 0.02454 0.03416 2.11003 A46 1.55843 -0.00001 -0.00201 0.00645 0.00291 1.56134 A47 1.76452 0.00000 -0.00225 -0.00065 -0.00375 1.76077 A48 1.76379 0.00000 -0.00187 0.00007 -0.00264 1.76115 A49 2.10734 0.00039 0.00083 -0.00037 0.00035 2.10769 A50 2.10375 0.00046 0.00059 0.00052 0.00100 2.10476 A51 2.07209 -0.00084 -0.00146 -0.00007 -0.00159 2.07050 A52 2.13541 0.00117 0.00229 0.00005 0.00237 2.13778 A53 2.03124 -0.00100 -0.00182 -0.00005 -0.00189 2.02936 A54 2.11653 -0.00018 -0.00047 0.00000 -0.00049 2.11604 A55 2.13606 0.00083 0.00153 0.00006 0.00162 2.13768 A56 2.03129 -0.00103 -0.00192 -0.00004 -0.00196 2.02933 A57 2.11584 0.00021 0.00039 -0.00003 0.00035 2.11618 A58 2.07376 -0.00048 -0.00112 -0.00001 -0.00113 2.07263 A59 2.09240 0.00042 0.00084 0.00003 0.00086 2.09326 A60 2.11703 0.00005 0.00029 -0.00001 0.00027 2.11729 A61 2.07266 0.00007 0.00010 -0.00003 0.00008 2.07274 A62 2.09324 0.00000 -0.00012 0.00004 -0.00008 2.09316 A63 2.11729 -0.00007 0.00001 -0.00001 0.00000 2.11729 A64 2.07640 -0.00074 -0.00134 -0.00001 -0.00135 2.07505 A65 2.10363 0.00024 0.00037 0.00001 0.00038 2.10401 A66 2.10315 0.00051 0.00097 0.00000 0.00098 2.10413 D1 -0.60227 -0.00001 0.01128 0.01985 0.03172 -0.57056 D2 0.60058 0.00000 0.01407 0.02578 0.04001 0.64059 D3 2.55516 0.00002 -0.02546 -0.05507 -0.08458 2.47058 D4 -2.52517 0.00003 -0.02266 -0.04914 -0.07629 -2.60146 D5 0.60542 0.00001 -0.01166 -0.01994 -0.03219 0.57323 D6 -0.59858 0.00001 -0.01398 -0.02501 -0.03912 -0.63771 D7 -2.56064 -0.00003 0.02545 0.05345 0.08290 -2.47774 D8 2.51854 -0.00004 0.02313 0.04838 0.07597 2.59450 D9 -0.59251 0.00001 -0.01093 -0.02727 -0.03757 -0.63008 D10 0.61395 0.00002 -0.01339 -0.03229 -0.04534 0.56861 D11 2.53280 -0.00002 0.02437 0.05109 0.07011 2.60291 D12 -2.54393 -0.00001 0.02191 0.04608 0.06234 -2.48159 D13 0.58993 -0.00001 0.01088 0.02647 0.03673 0.62666 D14 -0.61646 -0.00003 0.01375 0.03245 0.04581 -0.57066 D15 -2.52675 0.00003 -0.02477 -0.05034 -0.06967 -2.59642 D16 2.55003 0.00002 -0.02191 -0.04436 -0.06059 2.48944 D17 2.34180 -0.00002 0.02345 0.04593 0.07418 2.41598 D18 -0.80455 -0.00003 0.03222 0.06573 0.10276 -0.70179 D19 0.80077 0.00004 -0.03219 -0.06439 -0.10132 0.69945 D20 -2.34558 0.00003 -0.02342 -0.04459 -0.07274 -2.41832 D21 -0.77575 0.00003 -0.03048 -0.06880 -0.09353 -0.86929 D22 2.36109 0.00002 -0.02171 -0.04900 -0.06496 2.29613 D23 -2.37779 -0.00003 0.02229 0.04806 0.06453 -2.31326 D24 0.75905 -0.00004 0.03106 0.06786 0.09310 0.85216 D25 -0.61006 -0.00003 0.02730 0.05905 0.08720 -0.52286 D26 0.57927 -0.00003 0.02722 0.05571 0.08188 0.66114 D27 0.60916 0.00003 -0.02684 -0.05836 -0.08606 0.52310 D28 -0.57933 0.00003 -0.02685 -0.05473 -0.08052 -0.65985 D29 0.59285 0.00002 -0.00422 -0.00646 -0.01076 0.58210 D30 -0.58903 0.00000 0.00353 0.00676 0.01036 -0.57867 D31 0.58551 -0.00001 0.00365 0.00841 0.01226 0.59777 D32 -0.58832 -0.00001 -0.00378 -0.01036 -0.01436 -0.60268 D33 -1.05399 -0.00001 -0.00063 0.00379 0.00301 -1.05098 D34 -0.00950 -0.00001 0.00096 0.00909 0.00981 0.00031 D35 -0.00241 -0.00002 -0.00016 0.00269 0.00263 0.00022 D36 1.04208 -0.00002 0.00143 0.00799 0.00943 1.05151 D37 1.57557 0.00003 -0.02405 -0.05041 -0.07586 1.49970 D38 0.45290 0.00002 -0.01941 -0.04234 -0.06266 0.39023 D39 0.43911 0.00000 -0.00569 -0.00416 -0.01094 0.42817 D40 -0.68356 -0.00001 -0.00104 0.00391 0.00226 -0.68130 D41 -1.54885 0.00002 -0.02374 -0.05008 -0.07203 -1.62088 D42 -0.43079 0.00002 -0.01926 -0.03903 -0.05717 -0.48795 D43 -0.43356 0.00001 -0.00474 -0.01764 -0.02114 -0.45470 D44 0.68450 0.00001 -0.00027 -0.00659 -0.00627 0.67822 D45 0.00241 0.00002 0.00015 -0.00270 -0.00263 -0.00022 D46 -1.04410 0.00002 0.00197 -0.00093 0.00118 -1.04292 D47 1.05474 0.00000 -0.00004 -0.00519 -0.00513 1.04961 D48 0.00822 0.00001 0.00178 -0.00343 -0.00131 0.00691 D49 1.05445 0.00001 0.00064 -0.00369 -0.00291 1.05154 D50 0.00976 0.00001 -0.00098 -0.00903 -0.00978 -0.00002 D51 0.00241 0.00002 0.00016 -0.00269 -0.00263 -0.00022 D52 -1.04228 0.00002 -0.00146 -0.00803 -0.00950 -1.05178 D53 -1.57733 -0.00002 0.02411 0.05041 0.07588 -1.50145 D54 -0.45068 -0.00002 0.01846 0.04103 0.06035 -0.39033 D55 -0.44208 0.00000 0.00604 0.00426 0.01140 -0.43067 D56 0.68458 0.00001 0.00040 -0.00511 -0.00413 0.68045 D57 1.55042 -0.00003 0.02366 0.05004 0.07190 1.62232 D58 0.43040 -0.00002 0.01852 0.03694 0.05434 0.48474 D59 0.43589 -0.00001 0.00480 0.01837 0.02192 0.45781 D60 -0.68413 -0.00001 -0.00034 0.00528 0.00436 -0.67977 D61 -0.00241 -0.00002 -0.00015 0.00270 0.00263 0.00022 D62 1.04444 -0.00002 -0.00199 0.00090 -0.00123 1.04321 D63 -1.05517 0.00000 0.00007 0.00516 0.00515 -1.05002 D64 -0.00832 -0.00001 -0.00176 0.00336 0.00129 -0.00703 D65 -1.56189 -0.00001 -0.00430 -0.00872 -0.01325 -1.57513 D66 -0.44278 -0.00002 0.01015 0.01955 0.02971 -0.41307 D67 -0.45037 0.00000 -0.01284 -0.01900 -0.03261 -0.48298 D68 0.66873 -0.00001 0.00161 0.00928 0.01035 0.67908 D69 1.55857 0.00000 0.00455 0.00778 0.01252 1.57109 D70 0.43942 0.00001 -0.00912 -0.01866 -0.02779 0.41164 D71 0.44964 0.00000 0.01269 0.01840 0.03183 0.48147 D72 -0.66951 0.00001 -0.00098 -0.00804 -0.00848 -0.67799 D73 -0.00051 0.00000 0.00038 0.00074 0.00112 0.00062 D74 1.05373 0.00000 -0.00165 -0.00365 -0.00553 1.04820 D75 -1.05442 0.00000 0.00217 0.00464 0.00704 -1.04739 D76 -0.00019 0.00000 0.00014 0.00025 0.00038 0.00019 D77 -1.05198 0.00001 -0.00075 -0.00188 -0.00278 -1.05477 D78 0.00088 0.00000 -0.00137 -0.00281 -0.00411 -0.00323 D79 0.00019 0.00000 -0.00014 -0.00025 -0.00038 -0.00019 D80 1.05305 -0.00001 -0.00075 -0.00118 -0.00170 1.05135 D81 1.05217 -0.00001 0.00025 0.00078 0.00122 1.05339 D82 0.00010 0.00000 0.00061 0.00131 0.00185 0.00195 D83 0.00019 0.00000 -0.00014 -0.00025 -0.00038 -0.00019 D84 -1.05188 0.00001 0.00021 0.00028 0.00025 -1.05163 D85 -0.00031 0.00000 0.00037 0.00076 0.00114 0.00083 D86 1.05164 -0.00001 0.00216 0.00428 0.00626 1.05790 D87 -1.05214 0.00001 -0.00165 -0.00327 -0.00474 -1.05688 D88 -0.00019 0.00000 0.00014 0.00025 0.00038 0.00019 D89 -1.56376 0.00000 0.00411 0.01010 0.01352 -1.55024 D90 -0.46345 -0.00002 0.01161 0.03247 0.04311 -0.42034 D91 -0.42997 0.00001 -0.00922 -0.02000 -0.02951 -0.45948 D92 0.67034 -0.00001 -0.00172 0.00238 0.00008 0.67042 D93 1.56704 0.00001 -0.00436 -0.00922 -0.01279 1.55425 D94 0.46458 0.00003 -0.01188 -0.03277 -0.04364 0.42094 D95 0.43124 0.00000 0.00986 0.02243 0.03265 0.46390 D96 -0.67122 0.00001 0.00234 -0.00111 0.00180 -0.66942 D97 3.13697 -0.00001 0.00865 0.01948 0.02812 -3.11810 D98 -0.00435 -0.00001 0.00809 0.01830 0.02638 0.02203 D99 0.00004 0.00000 0.00005 0.00003 0.00009 0.00013 D100 -3.14127 0.00000 -0.00050 -0.00115 -0.00165 3.14026 D101 -3.13694 0.00001 -0.00862 -0.01944 -0.02806 3.11818 D102 0.00441 0.00001 -0.00806 -0.01825 -0.02631 -0.02190 D103 -0.00001 0.00000 -0.00004 -0.00004 -0.00008 -0.00009 D104 3.14134 0.00000 0.00051 0.00116 0.00167 -3.14017 D105 -0.00005 0.00000 -0.00008 -0.00011 -0.00019 -0.00023 D106 -3.14152 0.00000 -0.00012 -0.00021 -0.00033 3.14133 D107 3.14125 0.00000 0.00051 0.00113 0.00163 -3.14030 D108 -0.00022 0.00000 0.00046 0.00103 0.00149 0.00127 D109 -0.00003 0.00000 0.00006 0.00012 0.00018 0.00015 D110 3.14153 0.00000 0.00011 0.00022 0.00033 -3.14132 D111 -3.14137 0.00000 -0.00053 -0.00113 -0.00166 3.14016 D112 0.00020 0.00000 -0.00047 -0.00104 -0.00151 -0.00131 D113 0.00001 0.00000 0.00009 0.00019 0.00028 0.00029 D114 3.14155 0.00000 -0.00006 -0.00014 -0.00019 3.14136 D115 3.14148 0.00000 0.00014 0.00029 0.00042 -3.14128 D116 -0.00016 0.00000 -0.00001 -0.00004 -0.00005 -0.00021 D117 0.00003 0.00000 -0.00008 -0.00020 -0.00028 -0.00025 D118 -3.14152 0.00000 0.00007 0.00013 0.00020 -3.14132 D119 -3.14154 0.00000 -0.00014 -0.00029 -0.00043 3.14122 D120 0.00010 0.00000 0.00001 0.00004 0.00005 0.00015 Item Value Threshold Converged? Maximum Force 0.011542 0.000002 NO RMS Force 0.001480 0.000001 NO Maximum Displacement 0.324325 0.000006 NO RMS Displacement 0.032602 0.000004 NO Predicted change in Energy=-7.292095D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Sep 19 22:19:44 2008, MaxMem= 1009254400 cpu: 2.3 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -0.008619 -0.119948 0.205758 2 47 0 0.008751 0.140468 7.121404 3 47 0 1.994137 -0.011423 4.895228 4 47 0 -1.990575 -0.010294 4.899040 5 47 0 0.000924 -2.008744 4.894934 6 47 0 1.397562 -1.416452 2.432288 7 47 0 -1.402778 -1.417042 2.435029 8 47 0 -1.401414 1.385050 2.447124 9 47 0 1.400629 1.385867 2.444925 10 47 0 0.002229 2.000422 4.899977 11 7 0 -0.004863 -0.023437 -2.286805 12 6 0 -1.170996 -0.015750 -2.983604 13 6 0 1.165503 -0.005293 -2.976243 14 6 0 -1.210872 0.010070 -4.388291 15 1 0 -2.083505 -0.032155 -2.394232 16 6 0 1.213831 0.020970 -4.380590 17 1 0 2.074353 -0.013636 -2.381126 18 6 0 0.003614 0.028956 -5.099995 19 1 0 -2.166738 0.015087 -4.903175 20 1 0 2.172833 0.034544 -4.889446 21 1 0 0.006879 0.048868 -6.186498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 6.920570 0.000000 3 Ag 5.100386 2.986753 0.000000 4 Ag 5.095789 2.993148 3.984714 0.000000 5 Ag 5.055296 3.094567 2.821735 2.821328 0.000000 6 Ag 2.935252 5.132310 2.897599 4.420590 2.892409 7 Ag 2.931857 5.136182 4.423502 2.897549 2.893376 8 Ag 3.037865 5.038496 4.412835 2.882011 4.413181 9 Ag 3.044228 5.035653 2.882474 4.412733 4.414194 10 Ag 5.150900 2.897276 2.831120 2.830945 4.009170 11 N 2.494434 9.409647 7.455048 7.455172 7.451097 12 C 3.396176 10.174842 8.490823 7.925138 8.210773 13 C 3.393646 10.164733 7.914968 8.484158 8.205211 14 C 4.750537 11.574868 9.821215 9.320025 9.577177 15 H 3.327583 9.744469 8.352474 7.293897 7.834775 16 C 4.748561 11.565569 9.308637 9.817369 9.572159 17 H 3.322957 9.725664 7.276796 8.338133 7.824360 18 C 5.307856 12.221909 10.191579 10.196030 10.200531 19 H 5.547694 12.220433 10.645294 9.803831 10.237069 20 H 5.544701 12.204712 9.786414 10.637220 10.228700 21 H 6.394503 13.308217 11.258662 11.264212 11.270844 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.800342 0.000000 8 Ag 3.960165 2.802119 0.000000 9 Ag 2.802350 3.964277 2.802043 0.000000 10 Ag 4.439760 4.441742 2.892296 2.891449 0.000000 11 N 5.116359 5.117814 5.132668 5.133304 7.466317 12 C 6.155596 5.601690 5.613212 6.168202 8.221451 13 C 5.594411 6.153939 6.159142 5.601756 8.210416 14 C 7.440376 6.973605 6.974939 7.443493 9.576274 15 H 6.109780 5.069819 5.090428 6.129227 7.854116 16 C 6.965290 7.440914 7.437601 6.963153 9.566354 17 H 5.059140 6.103716 6.111406 5.069840 7.833555 18 C 7.795357 7.800348 7.795646 7.792219 10.192453 19 H 8.280252 7.515575 7.515945 8.282495 10.234635 20 H 7.504281 8.278891 8.271903 7.497691 10.218072 21 H 8.852380 8.858146 8.849186 8.844860 11.256931 11 12 13 14 15 11 N 0.000000 12 C 1.358476 0.000000 13 C 1.358458 2.336534 0.000000 14 C 2.423185 1.405489 2.764285 0.000000 15 H 2.081435 1.086416 3.300834 2.177048 0.000000 16 C 2.423040 2.764113 1.405424 2.424741 3.849788 17 H 2.081377 3.300800 1.086390 3.849932 4.157920 18 C 2.813690 2.420912 2.421049 1.407784 3.417740 19 H 3.394198 2.162684 3.849326 1.085730 2.510767 20 H 3.394033 3.849151 2.162556 3.420705 4.934263 21 H 3.900380 3.413223 3.413367 2.172089 4.330998 16 17 18 19 20 16 C 0.000000 17 H 2.177051 0.000000 18 C 1.407918 3.417897 0.000000 19 H 3.420728 4.934411 2.179302 0.000000 20 H 1.085727 2.510715 2.179421 4.339636 0.000000 21 H 2.172283 4.331190 1.086690 2.524415 2.524659 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag10N Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.1454481 0.0525816 0.0521850 Leave Link 202 at Fri Sep 19 22:19:55 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3260.1798940531 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Sep 19 22:20:06 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6682 LenP2D= 27526. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 5 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1752 NPtTot= 721320 NUsed= 733669 NTot= 733701 NSgBfM= 304 304 304 304. Leave Link 302 at Fri Sep 19 22:20:33 2008, MaxMem= 1009254400 cpu: 64.6 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Sep 19 22:20:44 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 13346.1049953173 Leave Link 401 at Fri Sep 19 22:21:11 2008, MaxMem= 1009254400 cpu: 67.0 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 733668 words used for storage of precomputed grid. IEnd= 1077466 IEndB= 1077466 NGot=1009254400 MDV=1008286295 LenX=1008286295 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.29222915499 DIIS: error= 3.22D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.29222915499 IErMin= 1 ErrMin= 3.22D-03 ErrMax= 3.22D-03 EMaxC= 1.00D-01 BMatC= 9.17D-04 BMatP= 9.17D-04 IDIUse=3 WtCom= 9.68D-01 WtEn= 3.22D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.045 Goal= None Shift= 0.000 GapD= 0.045 DampG=0.250 DampE=1.000 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=6.31D-04 MaxDP=1.94D-02 OVMax= 9.04D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.58D-04 CP: 1.00D+00 E= -1706.29294356526 Delta-E= -0.000714410266 Rises=F Damp=T DIIS: error= 2.46D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.29294356526 IErMin= 2 ErrMin= 2.46D-03 ErrMax= 2.46D-03 EMaxC= 1.00D-01 BMatC= 5.26D-04 BMatP= 9.17D-04 IDIUse=3 WtCom= 9.75D-01 WtEn= 2.46D-02 Coeff-Com: -0.261D+01 0.361D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.255D+01 0.355D+01 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=5.55D-04 MaxDP=1.92D-02 DE=-7.14D-04 OVMax= 1.96D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 2.90D-04 CP: 1.00D+00 3.00D+00 E= -1706.29538090151 Delta-E= -0.002437336249 Rises=F Damp=F DIIS: error= 9.56D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1706.29538090151 IErMin= 3 ErrMin= 9.56D-04 ErrMax= 9.56D-04 EMaxC= 1.00D-01 BMatC= 1.07D-04 BMatP= 5.26D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.56D-03 Coeff-Com: -0.153D+01 0.202D+01 0.508D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.152D+01 0.200D+01 0.513D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.29D-04 MaxDP=3.50D-03 DE=-2.44D-03 OVMax= 2.01D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 1.29D-04 CP: 1.00D+00 3.00D+00 9.99D-01 E= -1706.29555203387 Delta-E= -0.000171132355 Rises=F Damp=F DIIS: error= 6.74D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.29555203387 IErMin= 4 ErrMin= 6.74D-04 ErrMax= 6.74D-04 EMaxC= 1.00D-01 BMatC= 4.96D-05 BMatP= 1.07D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.74D-03 Coeff-Com: -0.584D+00 0.750D+00 0.401D+00 0.432D+00 Coeff-En: 0.000D+00 0.000D+00 0.277D+00 0.723D+00 Coeff: -0.580D+00 0.745D+00 0.401D+00 0.434D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=5.82D-05 MaxDP=1.28D-03 DE=-1.71D-04 OVMax= 8.79D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 4.03D-05 CP: 1.00D+00 3.00D+00 1.11D+00 7.89D-01 E= -1706.29566232162 Delta-E= -0.000110287752 Rises=F Damp=F DIIS: error= 7.51D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.29566232162 IErMin= 5 ErrMin= 7.51D-05 ErrMax= 7.51D-05 EMaxC= 1.00D-01 BMatC= 2.43D-06 BMatP= 4.96D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.279D+00-0.371D+00 0.638D-01 0.164D+00 0.864D+00 Coeff: 0.279D+00-0.371D+00 0.638D-01 0.164D+00 0.864D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=4.05D-05 MaxDP=1.25D-03 DE=-1.10D-04 OVMax= 8.83D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 2.20D-05 CP: 1.00D+00 3.00D+00 1.21D+00 9.11D-01 1.15D+00 E= -1706.29567590639 Delta-E= -0.000013584774 Rises=F Damp=F DIIS: error= 4.01D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.29567590639 IErMin= 6 ErrMin= 4.01D-05 ErrMax= 4.01D-05 EMaxC= 1.00D-01 BMatC= 8.82D-07 BMatP= 2.43D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.337D+00-0.443D+00-0.228D-01 0.476D-01 0.581D+00 0.500D+00 Coeff: 0.337D+00-0.443D+00-0.228D-01 0.476D-01 0.581D+00 0.500D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.63D-05 MaxDP=5.44D-04 DE=-1.36D-05 OVMax= 3.22D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 7.98D-06 CP: 1.00D+00 3.00D+00 1.25D+00 9.44D-01 1.27D+00 CP: 1.22D+00 E= -1706.29567861162 Delta-E= -0.000002705227 Rises=F Damp=F DIIS: error= 1.16D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.29567861162 IErMin= 7 ErrMin= 1.16D-05 ErrMax= 1.16D-05 EMaxC= 1.00D-01 BMatC= 6.23D-08 BMatP= 8.82D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.115D+00-0.151D+00-0.237D-01-0.895D-02 0.632D-01 0.183D+00 Coeff-Com: 0.821D+00 Coeff: 0.115D+00-0.151D+00-0.237D-01-0.895D-02 0.632D-01 0.183D+00 Coeff: 0.821D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=9.74D-06 MaxDP=3.57D-04 DE=-2.71D-06 OVMax= 2.04D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 3.59D-06 CP: 1.00D+00 3.00D+00 1.27D+00 9.74D-01 1.32D+00 CP: 1.42D+00 1.00D+00 E= -1706.29567897442 Delta-E= -0.000000362799 Rises=F Damp=F DIIS: error= 1.57D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1706.29567897442 IErMin= 7 ErrMin= 1.16D-05 ErrMax= 1.57D-05 EMaxC= 1.00D-01 BMatC= 5.41D-08 BMatP= 6.23D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.307D-01-0.396D-01-0.119D-01-0.130D-01-0.457D-01 0.444D-01 Coeff-Com: 0.616D+00 0.419D+00 Coeff: 0.307D-01-0.396D-01-0.119D-01-0.130D-01-0.457D-01 0.444D-01 Coeff: 0.616D+00 0.419D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.99D-06 MaxDP=1.46D-04 DE=-3.63D-07 OVMax= 4.50D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 1.13D-06 CP: 1.00D+00 3.00D+00 1.28D+00 9.78D-01 1.34D+00 CP: 1.44D+00 1.18D+00 5.02D-01 E= -1706.29567908187 Delta-E= -0.000000107457 Rises=F Damp=F DIIS: error= 4.18D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1706.29567908187 IErMin= 9 ErrMin= 4.18D-06 ErrMax= 4.18D-06 EMaxC= 1.00D-01 BMatC= 4.33D-09 BMatP= 5.41D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.948D-03-0.885D-03-0.300D-02-0.655D-02-0.373D-01-0.199D-02 Coeff-Com: 0.265D+00 0.260D+00 0.523D+00 Coeff: 0.948D-03-0.885D-03-0.300D-02-0.655D-02-0.373D-01-0.199D-02 Coeff: 0.265D+00 0.260D+00 0.523D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=6.77D-07 MaxDP=2.50D-05 DE=-1.07D-07 OVMax= 7.02D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 3.79D-07 CP: 1.00D+00 3.00D+00 1.28D+00 9.78D-01 1.34D+00 CP: 1.45D+00 1.15D+00 5.77D-01 7.25D-01 E= -1706.29567909163 Delta-E= -0.000000009752 Rises=F Damp=F DIIS: error= 4.40D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1706.29567909163 IErMin= 9 ErrMin= 4.18D-06 ErrMax= 4.40D-06 EMaxC= 1.00D-01 BMatC= 1.16D-09 BMatP= 4.33D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.478D-02 0.637D-02 0.398D-03-0.158D-02-0.149D-01-0.849D-02 Coeff-Com: 0.573D-01 0.997D-01 0.375D+00 0.492D+00 Coeff: -0.478D-02 0.637D-02 0.398D-03-0.158D-02-0.149D-01-0.849D-02 Coeff: 0.573D-01 0.997D-01 0.375D+00 0.492D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.11D-07 MaxDP=9.36D-06 DE=-9.75D-09 OVMax= 1.48D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.42D-07 CP: 1.00D+00 3.00D+00 1.28D+00 9.78D-01 1.34D+00 CP: 1.45D+00 1.15D+00 5.59D-01 7.40D-01 6.77D-01 E= -1706.29567908722 Delta-E= 0.000000004408 Rises=F Damp=F DIIS: error= 7.86D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -1706.29567909163 IErMin=11 ErrMin= 7.86D-07 ErrMax= 7.86D-07 EMaxC= 1.00D-01 BMatC= 7.50D-11 BMatP= 1.16D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.315D-02 0.415D-02 0.458D-03-0.292D-03-0.579D-02-0.521D-02 Coeff-Com: 0.599D-02 0.328D-01 0.162D+00 0.277D+00 0.533D+00 Coeff: -0.315D-02 0.415D-02 0.458D-03-0.292D-03-0.579D-02-0.521D-02 Coeff: 0.599D-02 0.328D-01 0.162D+00 0.277D+00 0.533D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=8.05D-08 MaxDP=1.81D-06 DE= 4.41D-09 OVMax= 9.86D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 5.30D-08 CP: 1.00D+00 3.00D+00 1.28D+00 9.78D-01 1.34D+00 CP: 1.45D+00 1.15D+00 5.64D-01 7.49D-01 6.65D-01 CP: 8.28D-01 E= -1706.29567908174 Delta-E= 0.000000005481 Rises=F Damp=F DIIS: error= 1.14D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=10 EnMin= -1706.29567909163 IErMin=12 ErrMin= 1.14D-07 ErrMax= 1.14D-07 EMaxC= 1.00D-01 BMatC= 5.56D-12 BMatP= 7.50D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.103D-02 0.136D-02 0.202D-03 0.389D-04-0.120D-02-0.171D-02 Coeff-Com: -0.316D-02 0.554D-02 0.393D-01 0.836D-01 0.270D+00 0.607D+00 Coeff: -0.103D-02 0.136D-02 0.202D-03 0.389D-04-0.120D-02-0.171D-02 Coeff: -0.316D-02 0.554D-02 0.393D-01 0.836D-01 0.270D+00 0.607D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.50D-08 MaxDP=8.41D-07 DE= 5.48D-09 OVMax= 2.38D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.79D-08 CP: 1.00D+00 3.00D+00 1.28D+00 9.78D-01 1.34D+00 CP: 1.45D+00 1.15D+00 5.66D-01 7.51D-01 6.76D-01 CP: 8.64D-01 8.19D-01 E= -1706.29567908578 Delta-E= -0.000000004046 Rises=F Damp=F DIIS: error= 4.31D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=10 EnMin= -1706.29567909163 IErMin=13 ErrMin= 4.31D-08 ErrMax= 4.31D-08 EMaxC= 1.00D-01 BMatC= 6.80D-13 BMatP= 5.56D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.113D-03 0.145D-03 0.459D-04 0.436D-04 0.126D-03-0.187D-03 Coeff-Com: -0.208D-02-0.145D-02-0.201D-03 0.676D-02 0.646D-01 0.304D+00 Coeff-Com: 0.629D+00 Coeff: -0.113D-03 0.145D-03 0.459D-04 0.436D-04 0.126D-03-0.187D-03 Coeff: -0.208D-02-0.145D-02-0.201D-03 0.676D-02 0.646D-01 0.304D+00 Coeff: 0.629D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=7.84D-09 MaxDP=2.74D-07 DE=-4.05D-09 OVMax= 1.01D-06 SCF Done: E(RB+HF-LYP) = -1706.29567909 A.U. after 13 cycles Convg = 0.7837D-08 -V/T = 3.1693 S**2 = 0.0000 KE= 7.865546117069D+02 PE=-1.022985004290D+04 EE= 4.476819858050D+03 Leave Link 502 at Fri Sep 19 22:33:22 2008, MaxMem= 1009254400 cpu: 2868.1 (Enter /share/apps//g03/l801.exe) Range of M.O.s used for correlation: 1 284 NBasis= 284 NAE= 116 NBE= 116 NFC= 0 NFV= 0 NROrb= 284 NOA= 116 NOB= 116 NVA= 168 NVB= 168 **** Warning!!: The largest alpha MO coefficient is 0.11884491D+02 **** Warning!!: The smallest alpha delta epsilon is 0.45434511D-01 Leave Link 801 at Fri Sep 19 22:33:33 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l1101.exe) Using compressed storage, NAtomX= 21. Will process 22 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6682 LenP2D= 27526. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Fri Sep 19 22:34:10 2008, MaxMem= 1009254400 cpu: 103.3 (Enter /share/apps//g03/l1102.exe) Use density number 0. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Sep 19 22:34:21 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 21. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 1009254230. G2DrvN: will do 22 centers at a time, making 1 passes doing MaxLOS=2. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Fri Sep 19 23:08:33 2008, MaxMem= 1009254400 cpu: 8144.8 (Enter /share/apps//g03/l1002.exe) Minotr: Closed-shell wavefunction. DoAtom=TTTTTTTTTTTTTTTTTTTTT Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F. MDV= 1009254209 using IRadAn= 1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 66 IRICut= 66 DoRegI=T DoRafI=T ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. There are 66 degrees of freedom in the 1st order CPHF. 63 vectors were produced by pass 0. AX will form 63 AO Fock derivatives at one time. 63 vectors were produced by pass 1. 63 vectors were produced by pass 2. 63 vectors were produced by pass 3. 63 vectors were produced by pass 4. 60 vectors were produced by pass 5. 36 vectors were produced by pass 6. 6 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 3.40D-15 Conv= 1.00D-12. Inverted reduced A of dimension 423 with in-core refinement. Isotropic polarizability for W= 0.000000 498.29 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Fri Sep 19 23:59:55 2008, MaxMem= 1009254400 cpu: 12206.2 (Enter /share/apps//g03/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 7261 LenP2D= 41211. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Sat Sep 20 00:01:01 2008, MaxMem= 1009254400 cpu: 219.0 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Sep 20 00:01:12 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral second derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sat Sep 20 00:42:44 2008, MaxMem= 1009254400 cpu: 9902.2 (Enter /share/apps//g03/l716.exe) Dipole = 1.98435181D-04-2.95249671D-03-3.74718168D+00 Polarizability= 4.10052690D+02 2.48679763D-01 3.78408926D+02 5.83158911D-01 8.87584794D+00 7.06406108D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000056346 -0.001223366 -0.000770404 2 47 0.000038815 0.000479769 0.000727021 3 47 0.000013280 -0.000253613 -0.000061795 4 47 -0.000036036 -0.000258466 -0.000063769 5 47 -0.000019698 -0.000597341 -0.000490466 6 47 0.000059942 0.000055614 -0.000030426 7 47 -0.000058513 0.000027275 -0.000028515 8 47 -0.000054679 0.000435864 0.000243860 9 47 0.000091535 0.000437352 0.000257168 10 47 -0.000018289 0.000441302 -0.000303122 11 7 -0.000004411 0.000556029 0.000577769 12 6 -0.000139002 -0.000067580 0.000567198 13 6 0.000100730 -0.000068054 0.000513411 14 6 -0.000114208 0.000001826 -0.000415153 15 1 0.000007343 0.000018749 0.000009249 16 6 0.000088255 -0.000003083 -0.000506885 17 1 0.000017228 0.000022844 0.000003390 18 6 0.000073218 -0.000007656 -0.000222504 19 1 0.000023766 -0.000002438 0.000001001 20 1 -0.000025713 0.000000218 -0.000015369 21 1 0.000012783 0.000004756 0.000008341 ------------------------------------------------------------------- Cartesian Forces: Max 0.001223366 RMS 0.000313320 Leave Link 716 at Sat Sep 20 00:42:55 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000589688 RMS 0.000096613 Search for a local minimum. Step number 5 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Trust test= 9.26D-01 RLast= 6.23D-01 DXMaxT set to 6.00D-01 Eigenvalues --- -0.00186 -0.00177 -0.00004 0.00001 0.00025 Eigenvalues --- 0.00128 0.00131 0.00206 0.00393 0.00557 Eigenvalues --- 0.00568 0.00655 0.00699 0.00851 0.00933 Eigenvalues --- 0.00957 0.00980 0.01205 0.01233 0.01340 Eigenvalues --- 0.01387 0.01510 0.01614 0.01755 0.01794 Eigenvalues --- 0.01806 0.01939 0.01958 0.01966 0.02081 Eigenvalues --- 0.02241 0.02319 0.02532 0.02591 0.02729 Eigenvalues --- 0.02835 0.03169 0.03174 0.10937 0.11494 Eigenvalues --- 0.12339 0.13010 0.13352 0.18719 0.20546 Eigenvalues --- 0.21260 0.29049 0.36247 0.36353 0.36623 Eigenvalues --- 0.36762 0.36820 0.41241 0.41412 0.47930 Eigenvalues --- 0.49669 0.521581000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.21911097D-03. Quintic linear search produced a step of 0.35160. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.281 Iteration 1 RMS(Cart)= 0.03720800 RMS(Int)= 0.01015654 Iteration 2 RMS(Cart)= 0.00628061 RMS(Int)= 0.00317964 Iteration 3 RMS(Cart)= 0.00003266 RMS(Int)= 0.00317928 Iteration 4 RMS(Cart)= 0.00000024 RMS(Int)= 0.00317928 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.54682 -0.00008 -0.04497 -0.08247 -0.12536 5.42147 R2 5.54041 -0.00007 -0.04351 -0.08398 -0.12561 5.41480 R3 5.74073 0.00023 0.04216 0.10169 0.14366 5.88439 R4 5.75276 0.00024 0.04408 0.11825 0.16203 5.91479 R5 4.71380 -0.00050 0.00158 -0.03721 -0.03563 4.67817 R6 5.64414 0.00011 0.00247 -0.05214 -0.04787 5.59627 R7 5.65623 0.00014 0.00328 -0.03973 -0.03475 5.62148 R8 5.84788 0.00053 0.07382 0.30871 0.38080 6.22868 R9 5.47506 0.00016 -0.08664 -0.08047 -0.16757 5.30748 R10 5.33231 0.00006 -0.00420 0.00005 -0.00358 5.32873 R11 5.47567 -0.00001 0.00605 0.01342 0.02020 5.49587 R12 5.44709 0.00001 -0.00635 -0.00910 -0.01623 5.43086 R13 5.35004 0.00013 0.00340 0.01321 0.01590 5.36594 R14 5.33154 0.00005 -0.00439 -0.00198 -0.00591 5.32563 R15 5.47558 0.00000 0.00616 0.01451 0.02147 5.49705 R16 5.44621 0.00001 -0.00644 -0.00956 -0.01698 5.42923 R17 5.34971 0.00014 0.00354 0.01306 0.01628 5.36598 R18 5.46586 -0.00003 -0.00030 0.00277 0.00211 5.46797 R19 5.46769 -0.00003 -0.00016 0.00426 0.00363 5.47132 R20 5.29188 0.00000 -0.00171 -0.00151 -0.01003 5.28185 R21 5.29567 0.00018 0.00013 0.01350 0.01826 5.31393 R22 5.29524 0.00018 0.00015 0.01289 0.01757 5.31281 R23 5.29509 0.00001 -0.00037 0.00086 -0.00391 5.29118 R24 5.46565 -0.00005 -0.00047 0.00081 -0.00041 5.46524 R25 5.46405 -0.00005 -0.00046 0.00051 -0.00077 5.46328 R26 2.56715 0.00007 -0.00592 0.00189 -0.00400 2.56315 R27 2.56711 0.00015 -0.00818 0.00249 -0.00566 2.56145 R28 2.65599 0.00056 -0.00583 0.00168 -0.00414 2.65185 R29 2.05303 0.00000 -0.00038 -0.00004 -0.00042 2.05261 R30 2.65587 0.00059 -0.00609 0.00180 -0.00429 2.65158 R31 2.05298 0.00002 -0.00052 0.00001 -0.00051 2.05247 R32 2.66033 0.00019 -0.00701 0.00199 -0.00504 2.65528 R33 2.05173 -0.00002 0.00011 -0.00008 0.00002 2.05176 R34 2.66058 0.00007 -0.00499 0.00138 -0.00363 2.65695 R35 2.05173 -0.00002 0.00008 -0.00007 0.00000 2.05173 R36 2.05355 -0.00001 0.00001 -0.00004 -0.00003 2.05351 A1 1.44930 0.00000 -0.00035 -0.00396 -0.00565 1.44365 A2 2.45648 0.00007 0.01840 0.04095 0.05080 2.50728 A3 1.45019 0.00001 0.00016 -0.00152 -0.00264 1.44755 A4 2.46168 0.00008 0.01859 0.04377 0.05461 2.51629 A5 2.37284 -0.00009 -0.01961 -0.04602 -0.06608 2.30676 A6 2.36765 -0.00010 -0.01993 -0.04976 -0.06995 2.29770 A7 1.45861 -0.00008 0.00117 -0.03154 -0.03442 1.42419 A8 1.46480 -0.00001 -0.00070 0.01117 0.00967 1.47447 A9 2.11922 0.00007 0.01035 0.05755 0.06655 2.18577 A10 2.06244 0.00000 -0.01397 -0.00194 -0.01807 2.04438 A11 1.76970 0.00004 -0.00164 0.01900 0.01900 1.78870 A12 1.57681 0.00008 -0.00247 0.05328 0.05380 1.63061 A13 1.77332 0.00003 -0.00006 0.02009 0.02113 1.79445 A14 2.11805 0.00007 0.01039 0.05655 0.06557 2.18362 A15 2.06093 -0.00001 -0.01420 -0.00420 -0.02032 2.04060 A16 1.76951 0.00003 -0.00202 0.01743 0.01700 1.78651 A17 1.57701 0.00008 -0.00246 0.05370 0.05420 1.63122 A18 1.77451 0.00003 0.00036 0.02218 0.02360 1.79811 A19 2.05911 -0.00005 -0.00979 -0.05073 -0.05959 1.99952 A20 2.06109 -0.00004 -0.00953 -0.04804 -0.05672 2.00437 A21 1.56802 -0.00006 0.00391 -0.05104 -0.05063 1.51739 A22 1.77014 -0.00002 0.00297 -0.01514 -0.01424 1.75591 A23 1.76912 -0.00002 0.00256 -0.01702 -0.01654 1.75258 A24 2.12847 0.00002 0.01241 0.02157 0.03236 2.16083 A25 2.10014 0.00001 -0.00053 0.00554 0.00431 2.10445 A26 1.77742 -0.00001 0.00100 -0.01703 -0.01669 1.76073 A27 1.77365 0.00002 -0.00403 0.01333 0.00982 1.78346 A28 1.57210 0.00000 0.00073 0.00295 0.00394 1.57604 A29 2.12736 0.00002 0.01183 0.01900 0.02920 2.15656 A30 2.10160 0.00001 -0.00104 0.00556 0.00391 2.10551 A31 1.77582 -0.00002 0.00049 -0.01996 -0.02014 1.75568 A32 1.77276 0.00002 -0.00451 0.01097 0.00691 1.77968 A33 1.57010 0.00000 -0.00048 -0.00250 -0.00280 1.56731 A34 2.07324 -0.00008 -0.01130 -0.03171 -0.04281 2.03043 A35 2.10437 0.00001 0.00039 0.01015 0.01091 2.11528 A36 1.77750 -0.00001 0.00132 -0.01701 -0.01657 1.76093 A37 1.57157 0.00000 0.00047 0.00262 0.00292 1.57449 A38 1.78919 0.00003 0.00267 0.02573 0.02885 1.81804 A39 2.07236 -0.00008 -0.01184 -0.03431 -0.04586 2.02650 A40 2.10108 0.00000 -0.00021 0.00502 0.00523 2.10631 A41 1.77736 -0.00002 0.00087 -0.01884 -0.01899 1.75836 A42 1.56941 0.00000 -0.00073 -0.00306 -0.00407 1.56535 A43 1.78835 0.00003 0.00219 0.02332 0.02586 1.81421 A44 2.11150 0.00001 0.01200 0.00553 0.01639 2.12790 A45 2.11003 0.00000 0.01201 0.00418 0.01495 2.12498 A46 1.56134 -0.00009 0.00102 -0.05593 -0.05761 1.50374 A47 1.76077 -0.00003 -0.00132 -0.02352 -0.02650 1.73427 A48 1.76115 -0.00003 -0.00093 -0.02173 -0.02432 1.73683 A49 2.10769 -0.00007 0.00012 -0.00212 -0.00221 2.10548 A50 2.10476 0.00004 0.00035 0.00106 0.00120 2.10595 A51 2.07050 0.00003 -0.00056 0.00062 -0.00003 2.07047 A52 2.13778 -0.00005 0.00083 -0.00067 0.00021 2.13800 A53 2.02936 0.00001 -0.00066 0.00044 -0.00025 2.02910 A54 2.11604 0.00004 -0.00017 0.00023 0.00004 2.11608 A55 2.13768 -0.00001 0.00057 -0.00056 0.00007 2.13774 A56 2.02933 0.00001 -0.00069 0.00051 -0.00020 2.02912 A57 2.11618 0.00000 0.00012 0.00004 0.00013 2.11632 A58 2.07263 0.00005 -0.00040 0.00032 -0.00008 2.07255 A59 2.09326 -0.00002 0.00030 -0.00030 0.00001 2.09327 A60 2.11729 -0.00004 0.00009 -0.00002 0.00007 2.11737 A61 2.07274 0.00002 0.00003 0.00015 0.00018 2.07292 A62 2.09316 0.00002 -0.00003 -0.00015 -0.00018 2.09297 A63 2.11729 -0.00003 0.00000 0.00000 0.00000 2.11729 A64 2.07505 -0.00004 -0.00047 0.00014 -0.00036 2.07470 A65 2.10401 0.00003 0.00013 -0.00002 0.00012 2.10413 A66 2.10413 0.00001 0.00034 -0.00012 0.00023 2.10436 D1 -0.57056 0.00006 0.01115 0.04834 0.06025 -0.51031 D2 0.64059 0.00009 0.01407 0.05719 0.07104 0.71163 D3 2.47058 -0.00012 -0.02974 -0.05592 -0.09201 2.37858 D4 -2.60146 -0.00009 -0.02682 -0.04706 -0.08122 -2.68267 D5 0.57323 -0.00006 -0.01132 -0.04647 -0.05849 0.51474 D6 -0.63771 -0.00009 -0.01376 -0.05351 -0.06696 -0.70467 D7 -2.47774 0.00011 0.02915 0.05088 0.08628 -2.39147 D8 2.59450 0.00008 0.02671 0.04383 0.07780 2.67230 D9 -0.63008 -0.00003 -0.01321 -0.00921 -0.02034 -0.65042 D10 0.56861 -0.00002 -0.01594 -0.01445 -0.02919 0.53942 D11 2.60291 0.00012 0.02465 0.07663 0.08953 2.69244 D12 -2.48159 0.00013 0.02192 0.07140 0.08068 -2.40090 D13 0.62666 0.00003 0.01291 0.00510 0.01607 0.64273 D14 -0.57066 0.00002 0.01611 0.01309 0.02787 -0.54279 D15 -2.59642 -0.00011 -0.02450 -0.07381 -0.08616 -2.68258 D16 2.48944 -0.00012 -0.02130 -0.06582 -0.07436 2.41509 D17 2.41598 0.00011 0.02608 0.06944 0.10386 2.51984 D18 -0.70179 0.00015 0.03613 0.09078 0.13525 -0.56654 D19 0.69945 -0.00014 -0.03562 -0.08528 -0.12906 0.57039 D20 -2.41832 -0.00010 -0.02558 -0.06393 -0.09767 -2.51599 D21 -0.86929 -0.00014 -0.03289 -0.07325 -0.09366 -0.96294 D22 2.29613 -0.00011 -0.02284 -0.05191 -0.06227 2.23386 D23 -2.31326 0.00010 0.02269 0.04694 0.05697 -2.25629 D24 0.85216 0.00013 0.03274 0.06829 0.08836 0.94052 D25 -0.52286 0.00005 0.03066 0.06239 0.09484 -0.42802 D26 0.66114 0.00012 0.02879 0.08337 0.11009 0.77123 D27 0.52310 -0.00005 -0.03026 -0.06121 -0.09326 0.42984 D28 -0.65985 -0.00012 -0.02831 -0.08052 -0.10663 -0.76648 D29 0.58210 -0.00001 -0.00378 -0.01637 -0.01866 0.56344 D30 -0.57867 0.00002 0.00364 0.01934 0.02145 -0.55722 D31 0.59777 0.00000 0.00431 -0.00146 0.00231 0.60008 D32 -0.60268 -0.00002 -0.00505 -0.00550 -0.01000 -0.61268 D33 -1.05098 -0.00001 0.00106 -0.02637 -0.02591 -1.07689 D34 0.00031 -0.00002 0.00345 -0.03361 -0.03107 -0.03076 D35 0.00022 -0.00002 0.00093 -0.01652 -0.01544 -0.01522 D36 1.05151 -0.00003 0.00332 -0.02376 -0.02061 1.03091 D37 1.49970 -0.00004 -0.02667 -0.06245 -0.09345 1.40625 D38 0.39023 -0.00003 -0.02203 -0.04098 -0.06572 0.32452 D39 0.42817 -0.00006 -0.00385 -0.05402 -0.06088 0.36729 D40 -0.68130 -0.00005 0.00080 -0.03255 -0.03314 -0.71444 D41 -1.62088 -0.00012 -0.02533 -0.06358 -0.08665 -1.70753 D42 -0.48795 -0.00010 -0.02010 -0.06420 -0.08275 -0.57071 D43 -0.45470 0.00001 -0.00743 0.02864 0.02358 -0.43112 D44 0.67822 0.00002 -0.00221 0.02802 0.02747 0.70570 D45 -0.00022 0.00002 -0.00093 0.01647 0.01534 0.01512 D46 -1.04292 0.00004 0.00042 0.02992 0.03005 -1.01287 D47 1.04961 0.00002 -0.00180 0.02572 0.02443 1.07404 D48 0.00691 0.00004 -0.00046 0.03918 0.03914 0.04606 D49 1.05154 0.00000 -0.00102 0.02676 0.02621 1.07775 D50 -0.00002 0.00002 -0.00344 0.03401 0.03129 0.03127 D51 -0.00022 0.00002 -0.00093 0.01652 0.01544 0.01522 D52 -1.05178 0.00004 -0.00334 0.02378 0.02052 -1.03126 D53 -1.50145 0.00005 0.02668 0.06119 0.09189 -1.40956 D54 -0.39033 0.00003 0.02122 0.03879 0.06247 -0.32786 D55 -0.43067 0.00006 0.00401 0.05255 0.05954 -0.37113 D56 0.68045 0.00004 -0.00145 0.03015 0.03011 0.71056 D57 1.62232 0.00011 0.02528 0.06476 0.08744 1.70976 D58 0.48474 0.00009 0.01910 0.05826 0.07564 0.56038 D59 0.45781 -0.00001 0.00771 -0.02502 -0.01979 0.43802 D60 -0.67977 -0.00003 0.00153 -0.03152 -0.03159 -0.71136 D61 0.00022 -0.00002 0.00093 -0.01647 -0.01535 -0.01513 D62 1.04321 -0.00004 -0.00043 -0.03005 -0.03022 1.01298 D63 -1.05002 -0.00002 0.00181 -0.02607 -0.02488 -1.07490 D64 -0.00703 -0.00005 0.00045 -0.03965 -0.03976 -0.04679 D65 -1.57513 -0.00004 -0.00466 -0.01632 -0.02304 -1.59818 D66 -0.41307 0.00002 0.01045 0.03066 0.03937 -0.37370 D67 -0.48298 -0.00009 -0.01147 -0.07301 -0.08558 -0.56857 D68 0.67908 -0.00003 0.00364 -0.02603 -0.02317 0.65591 D69 1.57109 0.00003 0.00440 0.01165 0.01813 1.58922 D70 0.41164 -0.00003 -0.00977 -0.03017 -0.03806 0.37357 D71 0.48147 0.00009 0.01119 0.07059 0.08284 0.56431 D72 -0.67799 0.00003 -0.00298 0.02877 0.02665 -0.65134 D73 0.00062 0.00000 0.00039 0.00156 0.00187 0.00249 D74 1.04820 -0.00001 -0.00195 -0.00183 -0.00451 1.04369 D75 -1.04739 0.00002 0.00247 0.00384 0.00694 -1.04045 D76 0.00019 0.00000 0.00013 0.00046 0.00056 0.00075 D77 -1.05477 0.00000 -0.00098 -0.00040 -0.00201 -1.05678 D78 -0.00323 -0.00001 -0.00144 -0.00414 -0.00628 -0.00951 D79 -0.00019 0.00000 -0.00013 -0.00046 -0.00056 -0.00076 D80 1.05135 -0.00001 -0.00060 -0.00420 -0.00484 1.04651 D81 1.05339 0.00000 0.00043 -0.00206 -0.00096 1.05243 D82 0.00195 0.00000 0.00065 0.00058 0.00180 0.00375 D83 -0.00019 0.00000 -0.00013 -0.00046 -0.00056 -0.00076 D84 -1.05163 0.00001 0.00009 0.00219 0.00219 -1.04944 D85 0.00083 0.00000 0.00040 0.00193 0.00223 0.00306 D86 1.05790 -0.00002 0.00220 0.00604 0.00789 1.06579 D87 -1.05688 0.00002 -0.00167 -0.00365 -0.00510 -1.06198 D88 0.00019 0.00000 0.00013 0.00046 0.00056 0.00075 D89 -1.55024 0.00003 0.00476 0.00750 0.01181 -1.53843 D90 -0.42034 0.00000 0.01516 -0.01031 0.00283 -0.41751 D91 -0.45948 -0.00002 -0.01038 -0.01475 -0.02458 -0.48406 D92 0.67042 -0.00005 0.00003 -0.03256 -0.03356 0.63686 D93 1.55425 -0.00002 -0.00450 -0.00297 -0.00668 1.54758 D94 0.42094 0.00000 -0.01534 0.01047 -0.00273 0.41821 D95 0.46390 0.00004 0.01148 0.02230 0.03352 0.49742 D96 -0.66942 0.00006 0.00063 0.03574 0.03747 -0.63195 D97 -3.11810 0.00004 0.00989 0.02097 0.03082 -3.08728 D98 0.02203 0.00004 0.00928 0.01974 0.02898 0.05102 D99 0.00013 0.00000 0.00003 0.00004 0.00008 0.00021 D100 3.14026 0.00000 -0.00058 -0.00119 -0.00176 3.13850 D101 3.11818 -0.00004 -0.00987 -0.02099 -0.03089 3.08730 D102 -0.02190 -0.00004 -0.00925 -0.01977 -0.02904 -0.05095 D103 -0.00009 0.00000 -0.00003 -0.00006 -0.00009 -0.00018 D104 -3.14017 0.00000 0.00059 0.00116 0.00176 -3.13842 D105 -0.00023 0.00000 -0.00007 -0.00010 -0.00018 -0.00041 D106 3.14133 0.00000 -0.00012 -0.00023 -0.00035 3.14099 D107 -3.14030 0.00000 0.00057 0.00119 0.00175 -3.13854 D108 0.00127 0.00000 0.00052 0.00106 0.00158 0.00286 D109 0.00015 0.00000 0.00006 0.00013 0.00019 0.00034 D110 -3.14132 0.00000 0.00012 0.00023 0.00034 -3.14098 D111 3.14016 0.00000 -0.00058 -0.00115 -0.00174 3.13842 D112 -0.00131 0.00000 -0.00053 -0.00105 -0.00159 -0.00290 D113 0.00029 0.00000 0.00010 0.00017 0.00027 0.00056 D114 3.14136 0.00000 -0.00007 -0.00014 -0.00020 3.14116 D115 -3.14128 0.00000 0.00015 0.00030 0.00045 -3.14083 D116 -0.00021 0.00000 -0.00002 -0.00001 -0.00003 -0.00024 D117 -0.00025 0.00000 -0.00010 -0.00019 -0.00028 -0.00053 D118 -3.14132 0.00000 0.00007 0.00012 0.00020 -3.14113 D119 3.14122 0.00000 -0.00015 -0.00028 -0.00044 3.14079 D120 0.00015 0.00000 0.00002 0.00003 0.00004 0.00019 Item Value Threshold Converged? Maximum Force 0.000590 0.000002 NO RMS Force 0.000097 0.000001 NO Maximum Displacement 0.383264 0.000006 NO RMS Displacement 0.040894 0.000004 NO Predicted change in Energy=-1.166674D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Sep 20 00:43:07 2008, MaxMem= 1009254400 cpu: 2.2 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -0.012927 -0.286038 0.189416 2 47 0 0.013501 0.343283 7.106795 3 47 0 1.941031 -0.027004 4.889247 4 47 0 -1.937810 -0.026718 4.892147 5 47 0 0.000247 -2.072550 4.864540 6 47 0 1.392474 -1.441124 2.407817 7 47 0 -1.402557 -1.446564 2.410352 8 47 0 -1.398192 1.364720 2.437156 9 47 0 1.401775 1.370724 2.436741 10 47 0 0.001768 2.047118 4.874074 11 7 0 -0.004662 -0.057506 -2.275578 12 6 0 -1.168797 -0.030688 -2.971122 13 6 0 1.163281 -0.020834 -2.962484 14 6 0 -1.208543 0.033227 -4.372400 15 1 0 -2.081117 -0.064729 -2.382621 16 6 0 1.211952 0.043491 -4.363320 17 1 0 2.071652 -0.047250 -2.367657 18 6 0 0.003731 0.071375 -5.081827 19 1 0 -2.164390 0.052096 -4.887022 20 1 0 2.171202 0.070456 -4.871176 21 1 0 0.007268 0.120643 -6.167376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 6.945998 0.000000 3 Ag 5.096417 2.961419 0.000000 4 Ag 5.088035 2.974758 3.878842 0.000000 5 Ag 5.004856 3.296078 2.819842 2.818201 0.000000 6 Ag 2.868916 5.212108 2.908289 4.388990 2.893524 7 Ag 2.865388 5.221624 4.397687 2.908912 2.895299 8 Ag 3.113887 4.984149 4.370361 2.873024 4.434258 9 Ag 3.129970 4.979192 2.873887 4.374322 4.440115 10 Ag 5.233532 2.808600 2.839534 2.839557 4.119679 11 N 2.475579 9.390947 7.424376 7.423900 7.419010 12 C 3.374943 10.153921 8.453191 7.900785 8.181288 13 C 3.374652 10.141251 7.890159 8.444645 8.174625 14 C 4.726689 11.548223 9.782717 9.293398 9.550735 15 H 3.307833 9.726403 8.310184 7.276278 7.802869 16 C 4.726132 11.536451 9.281515 9.776994 9.544594 17 H 3.307735 9.703286 7.258108 8.293429 7.790843 18 C 5.283372 12.191658 10.158007 10.161661 10.174804 19 H 5.523889 12.193427 10.603592 9.782111 10.212382 20 H 5.523323 12.173821 9.763623 10.593201 10.202436 21 H 6.369819 13.276040 11.225424 11.230231 11.247814 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.795037 0.000000 8 Ag 3.957453 2.811415 0.000000 9 Ag 2.812012 3.975184 2.799973 0.000000 10 Ag 4.492696 4.499763 2.892080 2.891042 0.000000 11 N 5.079427 5.083456 5.116103 5.120923 7.452987 12 C 6.122289 5.569525 5.590103 6.149534 8.199671 13 C 5.559666 6.122385 6.134901 5.580765 8.187624 14 C 7.410151 6.945009 6.941101 7.413977 9.540330 15 H 6.075244 5.034133 5.073456 6.116968 7.839511 16 C 6.934333 7.412055 7.403038 6.930975 9.529351 17 H 5.020889 6.071044 6.092594 5.053872 7.817511 18 C 7.766017 7.772678 7.757140 7.757041 10.150051 19 H 8.252010 7.488527 7.480215 8.251897 10.195654 20 H 7.474961 8.251894 8.235740 7.462464 10.177600 21 H 8.825636 8.832959 8.806873 8.805576 11.208254 11 12 13 14 15 11 N 0.000000 12 C 1.356360 0.000000 13 C 1.355462 2.332115 0.000000 14 C 2.419551 1.403298 2.759771 0.000000 15 H 2.079225 1.086196 3.296102 2.174903 0.000000 16 C 2.418475 2.758928 1.403157 2.420534 3.844371 17 H 2.078380 3.296203 1.086119 3.845146 4.152833 18 C 2.809219 2.416674 2.417576 1.405116 3.413332 19 H 3.390587 2.160725 3.844810 1.085742 2.508507 20 H 3.389379 3.843960 2.160404 3.416554 4.928834 21 H 3.895892 3.409115 3.409943 2.169741 4.326672 16 17 18 19 20 16 C 0.000000 17 H 2.174854 0.000000 18 C 1.405996 3.414247 0.000000 19 H 3.416727 4.929617 2.176941 0.000000 20 H 1.085728 2.508261 2.177683 4.335660 0.000000 21 H 2.170675 4.327555 1.086672 2.521925 2.522947 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag10N Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.1447238 0.0525845 0.0523687 Leave Link 202 at Sat Sep 20 00:43:18 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3260.6218293638 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Sep 20 00:43:28 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6692 LenP2D= 27532. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 5 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1752 NPtTot= 721320 NUsed= 733669 NTot= 733701 NSgBfM= 304 304 304 304. Leave Link 302 at Sat Sep 20 00:43:56 2008, MaxMem= 1009254400 cpu: 65.2 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Sep 20 00:44:07 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 13347.8302100309 Leave Link 401 at Sat Sep 20 00:44:34 2008, MaxMem= 1009254400 cpu: 67.3 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 733668 words used for storage of precomputed grid. IEnd= 1077466 IEndB= 1077466 NGot=1009254400 MDV=1008286295 LenX=1008286295 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.29222605577 DIIS: error= 3.35D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.29222605577 IErMin= 1 ErrMin= 3.35D-03 ErrMax= 3.35D-03 EMaxC= 1.00D-01 BMatC= 1.21D-03 BMatP= 1.21D-03 IDIUse=3 WtCom= 9.67D-01 WtEn= 3.35D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.050 Goal= None Shift= 0.000 GapD= 0.050 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=7.68D-04 MaxDP=2.65D-02 OVMax= 9.58D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 3.84D-04 CP: 1.00D+00 E= -1706.29416753670 Delta-E= -0.001941480932 Rises=F Damp=T DIIS: error= 1.77D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.29416753670 IErMin= 2 ErrMin= 1.77D-03 ErrMax= 1.77D-03 EMaxC= 1.00D-01 BMatC= 3.55D-04 BMatP= 1.21D-03 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.77D-02 Coeff-Com: -0.863D+00 0.186D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.848D+00 0.185D+01 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=4.77D-04 MaxDP=1.61D-02 DE=-1.94D-03 OVMax= 2.24D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 2.36D-04 CP: 1.00D+00 2.08D+00 E= -1706.29633473083 Delta-E= -0.002167194126 Rises=F Damp=F DIIS: error= 1.10D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1706.29633473083 IErMin= 3 ErrMin= 1.10D-03 ErrMax= 1.10D-03 EMaxC= 1.00D-01 BMatC= 1.91D-04 BMatP= 3.55D-04 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.10D-02 Coeff-Com: -0.595D+00 0.114D+01 0.452D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.588D+00 0.113D+01 0.458D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=1.47D-04 MaxDP=6.18D-03 DE=-2.17D-03 OVMax= 1.99D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 1.26D-04 CP: 1.00D+00 2.20D+00 7.33D-01 E= -1706.29665105440 Delta-E= -0.000316323575 Rises=F Damp=F DIIS: error= 5.68D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.29665105440 IErMin= 4 ErrMin= 5.68D-04 ErrMax= 5.68D-04 EMaxC= 1.00D-01 BMatC= 3.96D-05 BMatP= 1.91D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.68D-03 Coeff-Com: -0.239D+00 0.440D+00 0.324D+00 0.476D+00 Coeff-En: 0.000D+00 0.000D+00 0.166D+00 0.834D+00 Coeff: -0.238D+00 0.437D+00 0.323D+00 0.478D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=5.82D-05 MaxDP=1.53D-03 DE=-3.16D-04 OVMax= 8.52D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 4.38D-05 CP: 1.00D+00 2.23D+00 8.53D-01 8.16D-01 E= -1706.29673783823 Delta-E= -0.000086783826 Rises=F Damp=F DIIS: error= 9.20D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.29673783823 IErMin= 5 ErrMin= 9.20D-05 ErrMax= 9.20D-05 EMaxC= 1.00D-01 BMatC= 5.07D-06 BMatP= 3.96D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.297D-01-0.650D-01 0.106D+00 0.301D+00 0.628D+00 Coeff: 0.297D-01-0.650D-01 0.106D+00 0.301D+00 0.628D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=3.20D-05 MaxDP=9.97D-04 DE=-8.68D-05 OVMax= 6.92D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 1.83D-05 CP: 1.00D+00 2.25D+00 9.24D-01 9.66D-01 9.99D-01 E= -1706.29675208263 Delta-E= -0.000014244397 Rises=F Damp=F DIIS: error= 5.06D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.29675208263 IErMin= 6 ErrMin= 5.06D-05 ErrMax= 5.06D-05 EMaxC= 1.00D-01 BMatC= 8.90D-07 BMatP= 5.07D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.103D+00-0.198D+00-0.146D-01 0.753D-01 0.367D+00 0.667D+00 Coeff: 0.103D+00-0.198D+00-0.146D-01 0.753D-01 0.367D+00 0.667D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=2.17D-05 MaxDP=7.44D-04 DE=-1.42D-05 OVMax= 4.26D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 5.89D-06 CP: 1.00D+00 2.26D+00 9.90D-01 1.05D+00 1.14D+00 CP: 9.32D-01 E= -1706.29675605530 Delta-E= -0.000003972669 Rises=F Damp=F DIIS: error= 8.84D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.29675605530 IErMin= 7 ErrMin= 8.84D-06 ErrMax= 8.84D-06 EMaxC= 1.00D-01 BMatC= 4.37D-08 BMatP= 8.90D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.360D-01-0.675D-01-0.170D-01-0.591D-02 0.319D-01 0.161D+00 Coeff-Com: 0.862D+00 Coeff: 0.360D-01-0.675D-01-0.170D-01-0.591D-02 0.319D-01 0.161D+00 Coeff: 0.862D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=7.83D-06 MaxDP=2.34D-04 DE=-3.97D-06 OVMax= 1.71D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 2.62D-06 CP: 1.00D+00 2.26D+00 1.01D+00 1.09D+00 1.19D+00 CP: 1.01D+00 1.06D+00 E= -1706.29675636817 Delta-E= -0.000000312871 Rises=F Damp=F DIIS: error= 7.90D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1706.29675636817 IErMin= 8 ErrMin= 7.90D-06 ErrMax= 7.90D-06 EMaxC= 1.00D-01 BMatC= 2.58D-08 BMatP= 4.37D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.685D-02-0.123D-01-0.579D-02-0.111D-01-0.297D-01-0.138D-01 Coeff-Com: 0.549D+00 0.517D+00 Coeff: 0.685D-02-0.123D-01-0.579D-02-0.111D-01-0.297D-01-0.138D-01 Coeff: 0.549D+00 0.517D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=2.12D-06 MaxDP=8.60D-05 DE=-3.13D-07 OVMax= 3.65D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 1.22D-06 CP: 1.00D+00 2.26D+00 1.01D+00 1.10D+00 1.20D+00 CP: 1.02D+00 1.15D+00 6.13D-01 E= -1706.29675641672 Delta-E= -0.000000048558 Rises=F Damp=F DIIS: error= 4.40D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1706.29675641672 IErMin= 9 ErrMin= 4.40D-06 ErrMax= 4.40D-06 EMaxC= 1.00D-01 BMatC= 3.66D-09 BMatP= 2.58D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.451D-03 0.119D-02-0.104D-02-0.600D-02-0.213D-01-0.314D-01 Coeff-Com: 0.223D+00 0.327D+00 0.509D+00 Coeff: -0.451D-03 0.119D-02-0.104D-02-0.600D-02-0.213D-01-0.314D-01 Coeff: 0.223D+00 0.327D+00 0.509D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=8.33D-07 MaxDP=4.10D-05 DE=-4.86D-08 OVMax= 8.25D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 5.33D-07 CP: 1.00D+00 2.26D+00 1.01D+00 1.10D+00 1.21D+00 CP: 1.03D+00 1.16D+00 7.12D-01 5.73D-01 E= -1706.29675642188 Delta-E= -0.000000005151 Rises=F Damp=F DIIS: error= 2.11D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1706.29675642188 IErMin=10 ErrMin= 2.11D-06 ErrMax= 2.11D-06 EMaxC= 1.00D-01 BMatC= 1.18D-09 BMatP= 3.66D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.190D-02 0.372D-02 0.401D-03-0.229D-02-0.106D-01-0.221D-01 Coeff-Com: 0.553D-01 0.143D+00 0.389D+00 0.446D+00 Coeff: -0.190D-02 0.372D-02 0.401D-03-0.229D-02-0.106D-01-0.221D-01 Coeff: 0.553D-01 0.143D+00 0.389D+00 0.446D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=3.49D-07 MaxDP=1.19D-05 DE=-5.15D-09 OVMax= 3.00D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.63D-07 CP: 1.00D+00 2.26D+00 1.01D+00 1.10D+00 1.21D+00 CP: 1.03D+00 1.17D+00 6.97D-01 6.74D-01 5.28D-01 E= -1706.29675642315 Delta-E= -0.000000001271 Rises=F Damp=F DIIS: error= 6.42D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1706.29675642315 IErMin=11 ErrMin= 6.42D-07 ErrMax= 6.42D-07 EMaxC= 1.00D-01 BMatC= 6.68D-11 BMatP= 1.18D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.101D-02 0.195D-02 0.373D-03-0.330D-03-0.332D-02-0.900D-02 Coeff-Com: 0.693D-02 0.441D-01 0.166D+00 0.250D+00 0.544D+00 Coeff: -0.101D-02 0.195D-02 0.373D-03-0.330D-03-0.332D-02-0.900D-02 Coeff: 0.693D-02 0.441D-01 0.166D+00 0.250D+00 0.544D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=7.36D-08 MaxDP=2.82D-06 DE=-1.27D-09 OVMax= 7.13D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 5.59D-08 CP: 1.00D+00 2.26D+00 1.01D+00 1.10D+00 1.21D+00 CP: 1.03D+00 1.17D+00 7.03D-01 6.85D-01 5.49D-01 CP: 8.64D-01 E= -1706.29675642126 Delta-E= 0.000000001891 Rises=F Damp=F DIIS: error= 3.68D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -1706.29675642315 IErMin=12 ErrMin= 3.68D-07 ErrMax= 3.68D-07 EMaxC= 1.00D-01 BMatC= 1.29D-11 BMatP= 6.68D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.390D-03 0.741D-03 0.186D-03 0.958D-04-0.660D-03-0.293D-02 Coeff-Com: -0.313D-02 0.828D-02 0.478D-01 0.948D-01 0.343D+00 0.512D+00 Coeff: -0.390D-03 0.741D-03 0.186D-03 0.958D-04-0.660D-03-0.293D-02 Coeff: -0.313D-02 0.828D-02 0.478D-01 0.948D-01 0.343D+00 0.512D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=2.69D-08 MaxDP=1.26D-06 DE= 1.89D-09 OVMax= 3.45D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 2.06D-08 CP: 1.00D+00 2.26D+00 1.01D+00 1.10D+00 1.21D+00 CP: 1.03D+00 1.17D+00 7.04D-01 6.89D-01 5.75D-01 CP: 8.75D-01 9.58D-01 E= -1706.29675642234 Delta-E= -0.000000001083 Rises=F Damp=F DIIS: error= 8.71D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=11 EnMin= -1706.29675642315 IErMin=13 ErrMin= 8.71D-08 ErrMax= 8.71D-08 EMaxC= 1.00D-01 BMatC= 1.51D-12 BMatP= 1.29D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.173D-04 0.278D-04 0.375D-04 0.104D-03 0.295D-03 0.518D-04 Coeff-Com: -0.319D-02-0.383D-02-0.672D-02 0.369D-02 0.939D-01 0.278D+00 Coeff-Com: 0.638D+00 Coeff: -0.173D-04 0.278D-04 0.375D-04 0.104D-03 0.295D-03 0.518D-04 Coeff: -0.319D-02-0.383D-02-0.672D-02 0.369D-02 0.939D-01 0.278D+00 Coeff: 0.638D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=1.47D-08 MaxDP=5.06D-07 DE=-1.08D-09 OVMax= 2.37D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 8.92D-09 CP: 1.00D+00 2.26D+00 1.01D+00 1.10D+00 1.21D+00 CP: 1.03D+00 1.17D+00 7.06D-01 6.91D-01 5.79D-01 CP: 9.16D-01 1.02D+00 1.05D+00 E= -1706.29675642173 Delta-E= 0.000000000604 Rises=F Damp=F DIIS: error= 2.71D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=11 EnMin= -1706.29675642315 IErMin=14 ErrMin= 2.71D-08 ErrMax= 2.71D-08 EMaxC= 1.00D-01 BMatC= 1.98D-13 BMatP= 1.51D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.519D-04-0.101D-03-0.108D-04 0.398D-04 0.216D-03 0.442D-03 Coeff-Com: -0.931D-03-0.301D-02-0.112D-01-0.146D-01-0.515D-02 0.577D-01 Coeff-Com: 0.322D+00 0.655D+00 Coeff: 0.519D-04-0.101D-03-0.108D-04 0.398D-04 0.216D-03 0.442D-03 Coeff: -0.931D-03-0.301D-02-0.112D-01-0.146D-01-0.515D-02 0.577D-01 Coeff: 0.322D+00 0.655D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=5.88D-09 MaxDP=1.87D-07 DE= 6.04D-10 OVMax= 1.21D-06 SCF Done: E(RB+HF-LYP) = -1706.29675642 A.U. after 14 cycles Convg = 0.5877D-08 -V/T = 3.1692 S**2 = 0.0000 KE= 7.865873205377D+02 PE=-1.023077089235D+04 EE= 4.477264986028D+03 Leave Link 502 at Sat Sep 20 00:57:39 2008, MaxMem= 1009254400 cpu: 3080.9 (Enter /share/apps//g03/l801.exe) Range of M.O.s used for correlation: 1 284 NBasis= 284 NAE= 116 NBE= 116 NFC= 0 NFV= 0 NROrb= 284 NOA= 116 NOB= 116 NVA= 168 NVB= 168 **** Warning!!: The largest alpha MO coefficient is 0.10591172D+02 **** Warning!!: The smallest alpha delta epsilon is 0.48054348D-01 Leave Link 801 at Sat Sep 20 00:57:50 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l1101.exe) Using compressed storage, NAtomX= 21. Will process 22 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6692 LenP2D= 27532. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Sat Sep 20 00:58:26 2008, MaxMem= 1009254400 cpu: 103.4 (Enter /share/apps//g03/l1102.exe) Use density number 0. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sat Sep 20 00:58:37 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 21. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 1009254230. G2DrvN: will do 22 centers at a time, making 1 passes doing MaxLOS=2. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Sat Sep 20 01:32:47 2008, MaxMem= 1009254400 cpu: 8132.9 (Enter /share/apps//g03/l1002.exe) Minotr: Closed-shell wavefunction. DoAtom=TTTTTTTTTTTTTTTTTTTTT Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F. MDV= 1009254209 using IRadAn= 1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 66 IRICut= 66 DoRegI=T DoRafI=T ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. There are 66 degrees of freedom in the 1st order CPHF. 63 vectors were produced by pass 0. AX will form 63 AO Fock derivatives at one time. 63 vectors were produced by pass 1. 63 vectors were produced by pass 2. 63 vectors were produced by pass 3. 63 vectors were produced by pass 4. 60 vectors were produced by pass 5. 36 vectors were produced by pass 6. 4 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 3.06D-15 Conv= 1.00D-12. Inverted reduced A of dimension 421 with in-core refinement. Isotropic polarizability for W= 0.000000 498.42 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Sat Sep 20 02:23:49 2008, MaxMem= 1009254400 cpu: 12127.6 (Enter /share/apps//g03/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 7261 LenP2D= 41238. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Sat Sep 20 02:24:57 2008, MaxMem= 1009254400 cpu: 224.6 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Sep 20 02:25:07 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral second derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sat Sep 20 03:06:42 2008, MaxMem= 1009254400 cpu: 9909.1 (Enter /share/apps//g03/l716.exe) Dipole =-5.77953951D-04 5.88309623D-03-3.73097573D+00 Polarizability= 4.06935124D+02 5.36975418D-01 3.84969118D+02 8.81424779D-01 1.97060574D+01 7.03353986D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000100371 -0.002027455 -0.002201170 2 47 0.000045594 0.000902241 0.002554338 3 47 -0.000207351 -0.000599488 0.000054004 4 47 0.000196229 -0.000594241 0.000065040 5 47 -0.000028973 -0.002121185 -0.000860666 6 47 0.000694660 0.000066916 0.000119418 7 47 -0.000710890 0.000005282 0.000114233 8 47 -0.000308496 0.000899971 0.000210772 9 47 0.000422287 0.000963775 0.000252804 10 47 -0.000040893 0.001655068 -0.001259199 11 7 -0.000702527 0.000900904 0.003138888 12 6 -0.002353366 -0.000204215 0.001682266 13 6 0.002765434 -0.000169617 0.001317259 14 6 -0.002232386 0.000039515 -0.001133830 15 1 -0.000159660 0.000050025 -0.000026968 16 6 0.001821334 0.000076202 -0.001697858 17 1 0.000250053 0.000057609 -0.000049236 18 6 0.000614500 0.000102535 -0.002380838 19 1 0.000035393 -0.000004608 0.000070635 20 1 -0.000047147 -0.000000189 0.000017183 21 1 0.000046577 0.000000956 0.000012924 ------------------------------------------------------------------- Cartesian Forces: Max 0.003138888 RMS 0.001108668 Leave Link 716 at Sat Sep 20 03:06:53 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003281350 RMS 0.000479608 Search for a local minimum. Step number 6 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Trust test= 9.23D-01 RLast= 7.85D-01 DXMaxT set to 8.49D-01 Eigenvalues --- -0.00176 -0.00149 0.00000 0.00001 0.00049 Eigenvalues --- 0.00179 0.00256 0.00285 0.00399 0.00484 Eigenvalues --- 0.00514 0.00694 0.00711 0.00786 0.00935 Eigenvalues --- 0.00936 0.01057 0.01171 0.01218 0.01520 Eigenvalues --- 0.01542 0.01657 0.01695 0.01755 0.01800 Eigenvalues --- 0.01906 0.01914 0.01953 0.02069 0.02250 Eigenvalues --- 0.02257 0.02496 0.02557 0.02628 0.02741 Eigenvalues --- 0.02850 0.03187 0.03191 0.10988 0.11537 Eigenvalues --- 0.12371 0.13078 0.13410 0.18855 0.20629 Eigenvalues --- 0.21366 0.29633 0.36304 0.36409 0.36631 Eigenvalues --- 0.36760 0.36817 0.41699 0.41982 0.48517 Eigenvalues --- 0.50382 0.529091000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.14488621D-03. Skip linear search -- no minimum in search direction. Maximum step size ( 0.849) exceeded in Quadratic search. -- Step size scaled by 0.645 Iteration 1 RMS(Cart)= 0.03781646 RMS(Int)= 0.01612487 Iteration 2 RMS(Cart)= 0.01022972 RMS(Int)= 0.00149918 Iteration 3 RMS(Cart)= 0.00008584 RMS(Int)= 0.00149284 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00149284 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.42147 0.00026 0.00000 -0.04701 -0.04567 5.37579 R2 5.41480 0.00026 0.00000 -0.04621 -0.04501 5.36979 R3 5.88439 0.00048 0.00000 0.09545 0.09510 5.97949 R4 5.91479 0.00053 0.00000 0.11503 0.11464 6.02943 R5 4.67817 -0.00087 0.00000 -0.08015 -0.08015 4.59801 R6 5.59627 0.00038 0.00000 -0.04679 -0.04452 5.55175 R7 5.62148 0.00040 0.00000 -0.04233 -0.04016 5.58131 R8 6.22868 0.00144 0.00000 0.50732 0.50283 6.73152 R9 5.30748 0.00101 0.00000 -0.00911 -0.01116 5.29632 R10 5.32873 0.00021 0.00000 0.01662 0.01959 5.34832 R11 5.49587 -0.00004 0.00000 0.00066 0.00117 5.49704 R12 5.43086 0.00025 0.00000 0.00452 0.00431 5.43517 R13 5.36594 0.00032 0.00000 0.01049 0.01054 5.37648 R14 5.32563 0.00019 0.00000 0.01364 0.01654 5.34217 R15 5.49705 -0.00002 0.00000 0.00359 0.00437 5.50142 R16 5.42923 0.00025 0.00000 0.00359 0.00301 5.43224 R17 5.36598 0.00032 0.00000 0.01031 0.01066 5.37664 R18 5.46797 0.00021 0.00000 0.01543 0.01535 5.48332 R19 5.47132 0.00021 0.00000 0.01607 0.01571 5.48703 R20 5.28185 0.00015 0.00000 0.00292 -0.00157 5.28028 R21 5.31393 0.00045 0.00000 0.03192 0.03315 5.34708 R22 5.31281 0.00045 0.00000 0.03056 0.03179 5.34460 R23 5.29118 0.00007 0.00000 0.00008 -0.00105 5.29013 R24 5.46524 -0.00003 0.00000 0.00085 0.00004 5.46528 R25 5.46328 -0.00002 0.00000 0.00199 0.00096 5.46424 R26 2.56315 0.00239 0.00000 0.00338 0.00338 2.56653 R27 2.56145 0.00328 0.00000 0.00445 0.00445 2.56590 R28 2.65185 0.00250 0.00000 0.00267 0.00267 2.65452 R29 2.05261 0.00012 0.00000 -0.00018 -0.00018 2.05243 R30 2.65158 0.00261 0.00000 0.00285 0.00285 2.65443 R31 2.05247 0.00018 0.00000 -0.00009 -0.00009 2.05237 R32 2.65528 0.00283 0.00000 0.00335 0.00334 2.65863 R33 2.05176 -0.00006 0.00000 -0.00017 -0.00017 2.05158 R34 2.65695 0.00200 0.00000 0.00230 0.00230 2.65924 R35 2.05173 -0.00005 0.00000 -0.00015 -0.00015 2.05158 R36 2.05351 -0.00001 0.00000 -0.00009 -0.00009 2.05342 A1 1.44365 -0.00003 0.00000 -0.00677 -0.00733 1.43632 A2 2.50728 0.00014 0.00000 0.03555 0.03186 2.53914 A3 1.44755 -0.00002 0.00000 -0.00319 -0.00373 1.44382 A4 2.51629 0.00015 0.00000 0.03819 0.03498 2.55127 A5 2.30676 -0.00018 0.00000 -0.04954 -0.04892 2.25784 A6 2.29770 -0.00019 0.00000 -0.05280 -0.05208 2.24562 A7 1.42419 -0.00031 0.00000 -0.07763 -0.08123 1.34296 A8 1.47447 -0.00005 0.00000 0.00746 0.00591 1.48038 A9 2.18577 0.00026 0.00000 0.09729 0.09774 2.28351 A10 2.04438 0.00011 0.00000 0.01387 0.01152 2.05589 A11 1.78870 0.00017 0.00000 0.04286 0.04272 1.83143 A12 1.63061 0.00029 0.00000 0.10336 0.10464 1.73525 A13 1.79445 0.00009 0.00000 0.03613 0.03563 1.83008 A14 2.18362 0.00026 0.00000 0.09752 0.09799 2.28161 A15 2.04060 0.00010 0.00000 0.01263 0.01055 2.05115 A16 1.78651 0.00017 0.00000 0.04016 0.04004 1.82655 A17 1.63122 0.00030 0.00000 0.10404 0.10535 1.73657 A18 1.79811 0.00009 0.00000 0.03859 0.03805 1.83616 A19 1.99952 -0.00014 0.00000 -0.07741 -0.07501 1.92450 A20 2.00437 -0.00014 0.00000 -0.07539 -0.07300 1.93137 A21 1.51739 -0.00028 0.00000 -0.10570 -0.10773 1.40966 A22 1.75591 -0.00015 0.00000 -0.04071 -0.04275 1.71315 A23 1.75258 -0.00015 0.00000 -0.04300 -0.04507 1.70751 A24 2.16083 0.00002 0.00000 0.01027 0.00828 2.16911 A25 2.10445 0.00005 0.00000 0.01049 0.00924 2.11369 A26 1.76073 -0.00008 0.00000 -0.03439 -0.03531 1.72542 A27 1.78346 0.00013 0.00000 0.03664 0.03666 1.82012 A28 1.57604 0.00000 0.00000 0.00356 0.00389 1.57993 A29 2.15656 0.00001 0.00000 0.00689 0.00495 2.16150 A30 2.10551 0.00005 0.00000 0.01004 0.00892 2.11443 A31 1.75568 -0.00009 0.00000 -0.03811 -0.03904 1.71664 A32 1.77968 0.00012 0.00000 0.03319 0.03317 1.81284 A33 1.56731 -0.00002 0.00000 -0.00410 -0.00380 1.56350 A34 2.03043 -0.00013 0.00000 -0.03527 -0.03537 1.99506 A35 2.11528 0.00004 0.00000 0.01596 0.01597 2.13126 A36 1.76093 -0.00008 0.00000 -0.03481 -0.03600 1.72493 A37 1.57449 0.00002 0.00000 0.00436 0.00405 1.57854 A38 1.81804 0.00007 0.00000 0.03525 0.03473 1.85276 A39 2.02650 -0.00015 0.00000 -0.03919 -0.03929 1.98721 A40 2.10631 0.00002 0.00000 0.00937 0.00940 2.11571 A41 1.75836 -0.00010 0.00000 -0.03820 -0.03942 1.71894 A42 1.56535 0.00000 0.00000 -0.00381 -0.00414 1.56121 A43 1.81421 0.00005 0.00000 0.03149 0.03091 1.84512 A44 2.12790 0.00000 0.00000 0.00398 0.00309 2.13098 A45 2.12498 0.00000 0.00000 0.00372 0.00275 2.12772 A46 1.50374 -0.00032 0.00000 -0.10257 -0.10396 1.39977 A47 1.73427 -0.00009 0.00000 -0.03871 -0.03998 1.69429 A48 1.73683 -0.00008 0.00000 -0.03583 -0.03715 1.69968 A49 2.10548 -0.00018 0.00000 -0.00163 -0.00166 2.10382 A50 2.10595 -0.00010 0.00000 -0.00024 -0.00028 2.10568 A51 2.07047 0.00028 0.00000 0.00121 0.00119 2.07165 A52 2.13800 -0.00039 0.00000 -0.00131 -0.00130 2.13669 A53 2.02910 0.00031 0.00000 0.00095 0.00094 2.03005 A54 2.11608 0.00008 0.00000 0.00036 0.00036 2.11644 A55 2.13774 -0.00027 0.00000 -0.00114 -0.00113 2.13661 A56 2.02912 0.00032 0.00000 0.00098 0.00098 2.03010 A57 2.11632 -0.00005 0.00000 0.00015 0.00015 2.11647 A58 2.07255 0.00019 0.00000 0.00063 0.00063 2.07318 A59 2.09327 -0.00014 0.00000 -0.00062 -0.00062 2.09265 A60 2.11737 -0.00005 0.00000 -0.00001 -0.00001 2.11736 A61 2.07292 0.00001 0.00000 0.00038 0.00038 2.07330 A62 2.09297 0.00000 0.00000 -0.00041 -0.00041 2.09256 A63 2.11729 -0.00001 0.00000 0.00003 0.00003 2.11733 A64 2.07470 0.00017 0.00000 0.00024 0.00023 2.07493 A65 2.10413 -0.00004 0.00000 -0.00004 -0.00004 2.10409 A66 2.10436 -0.00013 0.00000 -0.00019 -0.00019 2.10417 D1 -0.51031 0.00015 0.00000 0.06405 0.06425 -0.44606 D2 0.71163 0.00022 0.00000 0.07556 0.07523 0.78686 D3 2.37858 -0.00023 0.00000 -0.05025 -0.05184 2.32674 D4 -2.68267 -0.00016 0.00000 -0.03874 -0.04086 -2.72354 D5 0.51474 -0.00015 0.00000 -0.06245 -0.06257 0.45217 D6 -0.70467 -0.00020 0.00000 -0.07113 -0.07072 -0.77539 D7 -2.39147 0.00021 0.00000 0.04573 0.04739 -2.34408 D8 2.67230 0.00016 0.00000 0.03705 0.03924 2.71155 D9 -0.65042 0.00003 0.00000 0.01401 0.01568 -0.63474 D10 0.53942 0.00003 0.00000 0.00470 0.00542 0.54484 D11 2.69244 0.00026 0.00000 0.08531 0.08181 2.77425 D12 -2.40090 0.00026 0.00000 0.07600 0.07156 -2.32935 D13 0.64273 -0.00004 0.00000 -0.01845 -0.01991 0.62282 D14 -0.54279 -0.00004 0.00000 -0.00568 -0.00639 -0.54918 D15 -2.68258 -0.00025 0.00000 -0.08371 -0.07993 -2.76251 D16 2.41509 -0.00024 0.00000 -0.07095 -0.06641 2.34868 D17 2.51984 0.00026 0.00000 0.08338 0.08579 2.60564 D18 -0.56654 0.00030 0.00000 0.09755 0.09995 -0.46659 D19 0.57039 -0.00028 0.00000 -0.09276 -0.09512 0.47528 D20 -2.51599 -0.00024 0.00000 -0.07859 -0.08096 -2.59695 D21 -0.96294 -0.00021 0.00000 -0.05755 -0.05335 -1.01629 D22 2.23386 -0.00016 0.00000 -0.04339 -0.03919 2.19467 D23 -2.25629 0.00015 0.00000 0.03876 0.03452 -2.22176 D24 0.94052 0.00019 0.00000 0.05293 0.04868 0.98920 D25 -0.42802 0.00004 0.00000 0.07587 0.07591 -0.35211 D26 0.77123 0.00026 0.00000 0.11809 0.11777 0.88901 D27 0.42984 -0.00003 0.00000 -0.07380 -0.07376 0.35608 D28 -0.76648 -0.00025 0.00000 -0.11417 -0.11367 -0.88016 D29 0.56344 -0.00004 0.00000 -0.02346 -0.02074 0.54270 D30 -0.55722 0.00005 0.00000 0.02357 0.02086 -0.53636 D31 0.60008 0.00000 0.00000 -0.00137 -0.00179 0.59829 D32 -0.61268 -0.00002 0.00000 -0.00435 -0.00391 -0.61659 D33 -1.07689 -0.00005 0.00000 -0.04804 -0.05014 -1.12702 D34 -0.03076 -0.00014 0.00000 -0.06982 -0.07087 -0.10163 D35 -0.01522 -0.00006 0.00000 -0.02886 -0.02910 -0.04432 D36 1.03091 -0.00015 0.00000 -0.05065 -0.04984 0.98107 D37 1.40625 -0.00003 0.00000 -0.07860 -0.08109 1.32516 D38 0.32452 0.00001 0.00000 -0.04859 -0.05037 0.27414 D39 0.36729 -0.00023 0.00000 -0.09128 -0.09354 0.27375 D40 -0.71444 -0.00019 0.00000 -0.06127 -0.06282 -0.77727 D41 -1.70753 -0.00024 0.00000 -0.08630 -0.08769 -1.79522 D42 -0.57071 -0.00025 0.00000 -0.09662 -0.09752 -0.66823 D43 -0.43112 0.00012 0.00000 0.06703 0.06880 -0.36232 D44 0.70570 0.00011 0.00000 0.05672 0.05897 0.76467 D45 0.01512 0.00006 0.00000 0.02870 0.02899 0.04411 D46 -1.01287 0.00009 0.00000 0.04614 0.04561 -0.96725 D47 1.07404 0.00015 0.00000 0.05161 0.05288 1.12692 D48 0.04606 0.00018 0.00000 0.06904 0.06950 0.11556 D49 1.07775 0.00004 0.00000 0.04798 0.04987 1.12762 D50 0.03127 0.00014 0.00000 0.06993 0.07063 0.10189 D51 0.01522 0.00006 0.00000 0.02886 0.02911 0.04433 D52 -1.03126 0.00016 0.00000 0.05082 0.04987 -0.98140 D53 -1.40956 0.00003 0.00000 0.07628 0.07848 -1.33108 D54 -0.32786 -0.00002 0.00000 0.04411 0.04577 -0.28209 D55 -0.37113 0.00023 0.00000 0.09042 0.09269 -0.27845 D56 0.71056 0.00018 0.00000 0.05826 0.05998 0.77054 D57 1.70976 0.00025 0.00000 0.08763 0.08868 1.79843 D58 0.56038 0.00023 0.00000 0.08943 0.09027 0.65065 D59 0.43802 -0.00011 0.00000 -0.06325 -0.06513 0.37289 D60 -0.71136 -0.00013 0.00000 -0.06145 -0.06354 -0.77489 D61 -0.01513 -0.00006 0.00000 -0.02872 -0.02904 -0.04417 D62 1.01298 -0.00010 0.00000 -0.04688 -0.04653 0.96646 D63 -1.07490 -0.00015 0.00000 -0.05213 -0.05362 -1.12852 D64 -0.04679 -0.00019 0.00000 -0.07029 -0.07111 -0.11789 D65 -1.59818 -0.00009 0.00000 -0.01750 -0.02065 -1.61883 D66 -0.37370 0.00002 0.00000 0.03508 0.03200 -0.34170 D67 -0.56857 -0.00026 0.00000 -0.10875 -0.10812 -0.67669 D68 0.65591 -0.00015 0.00000 -0.05617 -0.05547 0.60044 D69 1.58922 0.00007 0.00000 0.01403 0.01710 1.60632 D70 0.37357 -0.00002 0.00000 -0.03159 -0.02849 0.34508 D71 0.56431 0.00025 0.00000 0.10555 0.10493 0.66924 D72 -0.65134 0.00016 0.00000 0.05993 0.05934 -0.59200 D73 0.00249 0.00000 0.00000 0.00186 0.00169 0.00418 D74 1.04369 0.00002 0.00000 0.00247 0.00185 1.04554 D75 -1.04045 -0.00002 0.00000 -0.00015 0.00029 -1.04016 D76 0.00075 0.00000 0.00000 0.00046 0.00045 0.00120 D77 -1.05678 0.00001 0.00000 0.00148 0.00124 -1.05554 D78 -0.00951 -0.00001 0.00000 -0.00439 -0.00506 -0.01457 D79 -0.00076 0.00000 0.00000 -0.00047 -0.00046 -0.00121 D80 1.04651 -0.00002 0.00000 -0.00634 -0.00676 1.03975 D81 1.05243 -0.00001 0.00000 -0.00440 -0.00431 1.04812 D82 0.00375 0.00000 0.00000 -0.00103 -0.00069 0.00306 D83 -0.00076 0.00000 0.00000 -0.00047 -0.00046 -0.00121 D84 -1.04944 0.00001 0.00000 0.00290 0.00317 -1.04628 D85 0.00306 0.00001 0.00000 0.00245 0.00222 0.00528 D86 1.06579 -0.00007 0.00000 0.00199 0.00160 1.06739 D87 -1.06198 0.00008 0.00000 0.00092 0.00108 -1.06091 D88 0.00075 0.00000 0.00000 0.00046 0.00045 0.00120 D89 -1.53843 -0.00001 0.00000 -0.01020 -0.00993 -1.54836 D90 -0.41751 -0.00015 0.00000 -0.04678 -0.04710 -0.46461 D91 -0.48406 -0.00002 0.00000 -0.01843 -0.01779 -0.50185 D92 0.63686 -0.00016 0.00000 -0.05501 -0.05496 0.58190 D93 1.54758 0.00003 0.00000 0.01345 0.01324 1.56082 D94 0.41821 0.00015 0.00000 0.04676 0.04709 0.46530 D95 0.49742 0.00005 0.00000 0.02653 0.02607 0.52349 D96 -0.63195 0.00017 0.00000 0.05984 0.05992 -0.57203 D97 -3.08728 0.00005 0.00000 0.01391 0.01390 -3.07337 D98 0.05102 0.00006 0.00000 0.01355 0.01355 0.06457 D99 0.00021 -0.00001 0.00000 -0.00002 -0.00003 0.00018 D100 3.13850 0.00001 0.00000 -0.00038 -0.00038 3.13813 D101 3.08730 -0.00005 0.00000 -0.01398 -0.01399 3.07330 D102 -0.05095 -0.00007 0.00000 -0.01367 -0.01368 -0.06462 D103 -0.00018 0.00001 0.00000 -0.00001 0.00000 -0.00018 D104 -3.13842 -0.00001 0.00000 0.00031 0.00031 -3.13811 D105 -0.00041 0.00001 0.00000 0.00006 0.00006 -0.00035 D106 3.14099 0.00000 0.00000 -0.00002 -0.00002 3.14097 D107 -3.13854 -0.00001 0.00000 0.00043 0.00043 -3.13812 D108 0.00286 -0.00001 0.00000 0.00035 0.00034 0.00320 D109 0.00034 -0.00001 0.00000 0.00000 0.00000 0.00034 D110 -3.14098 -0.00001 0.00000 0.00002 0.00002 -3.14096 D111 3.13842 0.00001 0.00000 -0.00033 -0.00033 3.13809 D112 -0.00290 0.00001 0.00000 -0.00030 -0.00030 -0.00321 D113 0.00056 -0.00001 0.00000 -0.00006 -0.00006 0.00050 D114 3.14116 0.00000 0.00000 -0.00014 -0.00014 3.14102 D115 -3.14083 0.00000 0.00000 0.00002 0.00002 -3.14081 D116 -0.00024 0.00000 0.00000 -0.00005 -0.00006 -0.00029 D117 -0.00053 0.00000 0.00000 0.00003 0.00003 -0.00050 D118 -3.14113 0.00000 0.00000 0.00011 0.00011 -3.14101 D119 3.14079 0.00001 0.00000 0.00001 0.00001 3.14080 D120 0.00019 0.00000 0.00000 0.00009 0.00009 0.00028 Item Value Threshold Converged? Maximum Force 0.003281 0.000002 NO RMS Force 0.000480 0.000001 NO Maximum Displacement 0.365745 0.000006 NO RMS Displacement 0.045348 0.000004 NO Predicted change in Energy=-2.502150D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Sep 20 03:07:04 2008, MaxMem= 1009254400 cpu: 2.2 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -0.016942 -0.405926 0.157568 2 47 0 0.016251 0.536827 7.115210 3 47 0 1.834644 -0.041875 4.881478 4 47 0 -1.830658 -0.042368 4.884370 5 47 0 -0.000269 -2.196071 4.830474 6 47 0 1.389655 -1.472779 2.388240 7 47 0 -1.404529 -1.483421 2.390978 8 47 0 -1.394656 1.344768 2.404614 9 47 0 1.404737 1.356682 2.405279 10 47 0 0.001709 2.133008 4.811498 11 7 0 -0.005939 -0.090004 -2.254973 12 6 0 -1.171645 -0.045215 -2.950455 13 6 0 1.164820 -0.035716 -2.940570 14 6 0 -1.209668 0.054857 -4.351082 15 1 0 -2.084410 -0.094654 -2.363914 16 6 0 1.213560 0.064714 -4.340791 17 1 0 2.073053 -0.077758 -2.346523 18 6 0 0.004578 0.111175 -5.059434 19 1 0 -2.165111 0.087003 -4.865607 20 1 0 2.172956 0.104646 -4.847344 21 1 0 0.008751 0.188234 -6.143314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 7.021301 0.000000 3 Ag 5.086868 2.937858 0.000000 4 Ag 5.075864 2.953505 3.665304 0.000000 5 Ag 5.004093 3.562165 2.830207 2.826954 0.000000 6 Ag 2.844747 5.316859 2.908906 4.318235 2.901645 7 Ag 2.841568 5.330890 4.332769 2.911224 2.903612 8 Ag 3.164212 4.983286 4.299536 2.874619 4.512942 9 Ag 3.190636 4.978304 2.876168 4.309410 4.525226 10 Ag 5.301471 2.802694 2.845113 2.845197 4.329122 11 N 2.433163 9.391152 7.370141 7.368994 7.391827 12 C 3.335155 10.152216 8.389098 7.862493 8.157277 13 C 3.336477 10.137343 7.850677 8.378700 8.149460 14 C 4.686453 11.541708 9.722003 9.256816 9.530493 15 H 3.275544 9.729612 8.237565 7.252913 7.779384 16 C 4.687310 11.528070 9.243774 9.715057 9.523478 17 H 3.278147 9.702193 7.232021 8.217422 7.764999 18 C 5.242611 12.182088 10.109119 10.112908 10.155476 19 H 5.485426 12.186085 10.536618 9.756570 10.193771 20 H 5.486847 12.163094 9.735805 10.524106 10.182160 21 H 6.328886 13.263108 11.177337 11.182415 11.229827 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.794205 0.000000 8 Ag 3.961214 2.828239 0.000000 9 Ag 2.829552 3.994793 2.799418 0.000000 10 Ag 4.560732 4.573291 2.892101 2.891550 0.000000 11 N 5.041743 5.048021 5.069404 5.079454 7.407891 12 C 6.090966 5.536567 5.537017 6.106304 8.146738 13 C 5.523760 6.092849 6.085034 5.529415 8.133311 14 C 7.382995 6.918066 6.880227 7.360589 9.473068 15 H 6.045769 4.999991 5.028574 6.084877 7.797494 16 C 6.904691 7.387004 7.344509 6.871331 9.461016 17 H 4.983081 6.042630 6.051602 5.008382 7.772723 18 C 7.739199 7.748352 7.693609 7.696342 10.075868 19 H 8.227246 7.463427 7.418335 8.198883 10.125592 20 H 7.446846 8.228831 8.176592 7.399885 10.105534 21 H 8.800754 8.810557 8.739233 8.740279 11.126100 11 12 13 14 15 11 N 0.000000 12 C 1.358151 0.000000 13 C 1.357817 2.336505 0.000000 14 C 2.421492 1.404712 2.763320 0.000000 15 H 2.081330 1.086101 3.300531 2.176319 0.000000 16 C 2.421106 2.763028 1.404664 2.423270 3.848383 17 H 2.081043 3.300584 1.086069 3.848649 4.157534 18 C 2.811688 2.419866 2.420191 1.406886 3.416440 19 H 3.392458 2.161542 3.848281 1.085652 2.509578 20 H 3.392029 3.847987 2.161441 3.419196 4.932779 21 H 3.898311 3.412064 3.412362 2.171274 4.329574 16 17 18 19 20 16 C 0.000000 17 H 2.176265 0.000000 18 C 1.407212 3.416749 0.000000 19 H 3.419261 4.933048 2.178463 0.000000 20 H 1.085648 2.509454 2.178735 4.338141 0.000000 21 H 2.171615 4.329863 1.086623 2.523580 2.523946 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag10N Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.1432071 0.0531201 0.0517676 Leave Link 202 at Sat Sep 20 03:07:15 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3256.4252304914 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Sep 20 03:07:26 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6699 LenP2D= 27555. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 5 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1752 NPtTot= 721320 NUsed= 733669 NTot= 733701 NSgBfM= 304 304 304 304. Leave Link 302 at Sat Sep 20 03:07:53 2008, MaxMem= 1009254400 cpu: 65.0 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Sep 20 03:08:04 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 13356.7306913307 Leave Link 401 at Sat Sep 20 03:08:32 2008, MaxMem= 1009254400 cpu: 67.3 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 733668 words used for storage of precomputed grid. IEnd= 1077466 IEndB= 1077466 NGot=1009254400 MDV=1008286295 LenX=1008286295 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.29524248284 DIIS: error= 3.55D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.29524248284 IErMin= 1 ErrMin= 3.55D-03 ErrMax= 3.55D-03 EMaxC= 1.00D-01 BMatC= 1.23D-03 BMatP= 1.23D-03 IDIUse=3 WtCom= 9.65D-01 WtEn= 3.55D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.061 Goal= None Shift= 0.000 GapD= 0.061 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=8.08D-04 MaxDP=2.37D-02 OVMax= 6.44D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 4.04D-04 CP: 1.00D+00 E= -1706.29701405490 Delta-E= -0.001771572063 Rises=F Damp=T DIIS: error= 1.88D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.29701405490 IErMin= 2 ErrMin= 1.88D-03 ErrMax= 1.88D-03 EMaxC= 1.00D-01 BMatC= 3.54D-04 BMatP= 1.23D-03 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.88D-02 Coeff-Com: -0.887D+00 0.189D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.870D+00 0.187D+01 Gap= 0.053 Goal= None Shift= 0.000 RMSDP=4.53D-04 MaxDP=1.34D-02 DE=-1.77D-03 OVMax= 1.52D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.94D-04 CP: 1.00D+00 2.01D+00 E= -1706.29882279652 Delta-E= -0.001808741621 Rises=F Damp=F DIIS: error= 8.59D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1706.29882279652 IErMin= 3 ErrMin= 8.59D-04 ErrMax= 8.59D-04 EMaxC= 1.00D-01 BMatC= 2.28D-04 BMatP= 3.54D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.59D-03 Coeff-Com: -0.648D+00 0.123D+01 0.419D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.642D+00 0.122D+01 0.424D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=1.32D-04 MaxDP=7.74D-03 DE=-1.81D-03 OVMax= 1.31D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 8.78D-05 CP: 1.00D+00 2.11D+00 5.41D-01 E= -1706.29914008049 Delta-E= -0.000317283965 Rises=F Damp=F DIIS: error= 3.48D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.29914008049 IErMin= 4 ErrMin= 3.48D-04 ErrMax= 3.48D-04 EMaxC= 1.00D-01 BMatC= 1.57D-05 BMatP= 2.28D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.48D-03 Coeff-Com: -0.328D+00 0.611D+00 0.265D+00 0.451D+00 Coeff-En: 0.000D+00 0.000D+00 0.261D-01 0.974D+00 Coeff: -0.326D+00 0.609D+00 0.264D+00 0.453D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=4.00D-05 MaxDP=1.23D-03 DE=-3.17D-04 OVMax= 3.81D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 3.24D-05 CP: 1.00D+00 2.12D+00 6.23D-01 8.11D-01 E= -1706.29916967999 Delta-E= -0.000029599504 Rises=F Damp=F DIIS: error= 1.05D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.29916967999 IErMin= 5 ErrMin= 1.05D-04 ErrMax= 1.05D-04 EMaxC= 1.00D-01 BMatC= 2.94D-06 BMatP= 1.57D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.05D-03 Coeff-Com: 0.150D-01-0.343D-01 0.407D-01 0.316D+00 0.662D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.897D-01 0.910D+00 Coeff: 0.150D-01-0.343D-01 0.407D-01 0.316D+00 0.663D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=2.13D-05 MaxDP=6.54D-04 DE=-2.96D-05 OVMax= 4.55D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 1.36D-05 CP: 1.00D+00 2.13D+00 6.47D-01 9.86D-01 9.27D-01 E= -1706.29917729194 Delta-E= -0.000007611949 Rises=F Damp=F DIIS: error= 2.96D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.29917729194 IErMin= 6 ErrMin= 2.96D-05 ErrMax= 2.96D-05 EMaxC= 1.00D-01 BMatC= 2.60D-07 BMatP= 2.94D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.669D-01-0.128D+00-0.208D-01 0.845D-01 0.321D+00 0.676D+00 Coeff: 0.669D-01-0.128D+00-0.208D-01 0.845D-01 0.321D+00 0.676D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=1.00D-05 MaxDP=3.04D-04 DE=-7.61D-06 OVMax= 1.92D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 4.74D-06 CP: 1.00D+00 2.13D+00 6.73D-01 1.05D+00 1.06D+00 CP: 9.23D-01 E= -1706.29917833293 Delta-E= -0.000001040988 Rises=F Damp=F DIIS: error= 1.64D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.29917833293 IErMin= 7 ErrMin= 1.64D-05 ErrMax= 1.64D-05 EMaxC= 1.00D-01 BMatC= 4.77D-08 BMatP= 2.60D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.398D-01-0.752D-01-0.176D-01 0.135D-01 0.104D+00 0.366D+00 Coeff-Com: 0.570D+00 Coeff: 0.398D-01-0.752D-01-0.176D-01 0.135D-01 0.104D+00 0.366D+00 Coeff: 0.570D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=4.03D-06 MaxDP=1.31D-04 DE=-1.04D-06 OVMax= 7.20D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.71D-06 CP: 1.00D+00 2.14D+00 6.78D-01 1.08D+00 1.09D+00 CP: 9.95D-01 8.61D-01 E= -1706.29917845322 Delta-E= -0.000000120288 Rises=F Damp=F DIIS: error= 1.34D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1706.29917845322 IErMin= 8 ErrMin= 1.34D-05 ErrMax= 1.34D-05 EMaxC= 1.00D-01 BMatC= 3.10D-08 BMatP= 4.77D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.955D-02-0.176D-01-0.653D-02-0.158D-01-0.240D-01 0.382D-01 Coeff-Com: 0.481D+00 0.535D+00 Coeff: 0.955D-02-0.176D-01-0.653D-02-0.158D-01-0.240D-01 0.382D-01 Coeff: 0.481D+00 0.535D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=2.36D-06 MaxDP=6.55D-05 DE=-1.20D-07 OVMax= 4.74D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 9.04D-07 CP: 1.00D+00 2.14D+00 6.82D-01 1.09D+00 1.11D+00 CP: 1.02D+00 1.12D+00 6.67D-01 E= -1706.29917852354 Delta-E= -0.000000070327 Rises=F Damp=F DIIS: error= 3.58D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1706.29917852354 IErMin= 9 ErrMin= 3.58D-06 ErrMax= 3.58D-06 EMaxC= 1.00D-01 BMatC= 3.26D-09 BMatP= 3.10D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.124D-02 0.260D-02-0.168D-03-0.103D-01-0.262D-01-0.478D-01 Coeff-Com: 0.193D+00 0.316D+00 0.574D+00 Coeff: -0.124D-02 0.260D-02-0.168D-03-0.103D-01-0.262D-01-0.478D-01 Coeff: 0.193D+00 0.316D+00 0.574D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=6.46D-07 MaxDP=1.77D-05 DE=-7.03D-08 OVMax= 1.05D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 3.79D-07 CP: 1.00D+00 2.14D+00 6.83D-01 1.09D+00 1.12D+00 CP: 1.04D+00 1.13D+00 7.59D-01 8.02D-01 E= -1706.29917852886 Delta-E= -0.000000005313 Rises=F Damp=F DIIS: error= 7.42D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1706.29917852886 IErMin=10 ErrMin= 7.42D-07 ErrMax= 7.42D-07 EMaxC= 1.00D-01 BMatC= 3.51D-10 BMatP= 3.26D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.189D-02 0.368D-02 0.736D-03-0.384D-02-0.111D-01-0.321D-01 Coeff-Com: 0.441D-01 0.106D+00 0.323D+00 0.572D+00 Coeff: -0.189D-02 0.368D-02 0.736D-03-0.384D-02-0.111D-01-0.321D-01 Coeff: 0.441D-01 0.106D+00 0.323D+00 0.572D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=2.46D-07 MaxDP=7.13D-06 DE=-5.31D-09 OVMax= 2.74D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.45D-07 CP: 1.00D+00 2.14D+00 6.83D-01 1.09D+00 1.12D+00 CP: 1.04D+00 1.16D+00 7.49D-01 8.57D-01 7.47D-01 E= -1706.29917852929 Delta-E= -0.000000000428 Rises=F Damp=F DIIS: error= 5.88D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1706.29917852929 IErMin=11 ErrMin= 5.88D-07 ErrMax= 5.88D-07 EMaxC= 1.00D-01 BMatC= 4.08D-11 BMatP= 3.51D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.869D-03 0.166D-02 0.391D-03-0.450D-03-0.268D-02-0.116D-01 Coeff-Com: -0.348D-02 0.166D-01 0.844D-01 0.292D+00 0.624D+00 Coeff: -0.869D-03 0.166D-02 0.391D-03-0.450D-03-0.268D-02-0.116D-01 Coeff: -0.348D-02 0.166D-01 0.844D-01 0.292D+00 0.624D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=8.67D-08 MaxDP=1.99D-06 DE=-4.28D-10 OVMax= 1.24D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 4.46D-08 CP: 1.00D+00 2.14D+00 6.83D-01 1.09D+00 1.12D+00 CP: 1.04D+00 1.16D+00 7.67D-01 8.66D-01 8.26D-01 CP: 9.57D-01 E= -1706.29917853270 Delta-E= -0.000000003418 Rises=F Damp=F DIIS: error= 1.93D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1706.29917853270 IErMin=12 ErrMin= 1.93D-07 ErrMax= 1.93D-07 EMaxC= 1.00D-01 BMatC= 6.93D-12 BMatP= 4.08D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.254D-03 0.475D-03 0.142D-03 0.265D-03 0.816D-04-0.265D-02 Coeff-Com: -0.670D-02-0.316D-02 0.790D-02 0.909D-01 0.351D+00 0.562D+00 Coeff: -0.254D-03 0.475D-03 0.142D-03 0.265D-03 0.816D-04-0.265D-02 Coeff: -0.670D-02-0.316D-02 0.790D-02 0.909D-01 0.351D+00 0.562D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=3.06D-08 MaxDP=1.53D-06 DE=-3.42D-09 OVMax= 4.41D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 2.11D-08 CP: 1.00D+00 2.14D+00 6.83D-01 1.09D+00 1.12D+00 CP: 1.04D+00 1.16D+00 7.66D-01 8.75D-01 8.52D-01 CP: 9.99D-01 9.84D-01 E= -1706.29917853146 Delta-E= 0.000000001243 Rises=F Damp=F DIIS: error= 1.13D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -1706.29917853270 IErMin=13 ErrMin= 1.13D-07 ErrMax= 1.13D-07 EMaxC= 1.00D-01 BMatC= 1.89D-12 BMatP= 6.93D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.612D-04-0.123D-03-0.990D-05 0.239D-03 0.699D-03 0.113D-02 Coeff-Com: -0.298D-02-0.603D-02-0.170D-01-0.215D-01 0.623D-01 0.377D+00 Coeff-Com: 0.607D+00 Coeff: 0.612D-04-0.123D-03-0.990D-05 0.239D-03 0.699D-03 0.113D-02 Coeff: -0.298D-02-0.603D-02-0.170D-01-0.215D-01 0.623D-01 0.377D+00 Coeff: 0.607D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=1.55D-08 MaxDP=4.54D-07 DE= 1.24D-09 OVMax= 2.59D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 8.54D-09 CP: 1.00D+00 2.14D+00 6.83D-01 1.09D+00 1.12D+00 CP: 1.04D+00 1.16D+00 7.68D-01 8.79D-01 8.60D-01 CP: 1.06D+00 1.07D+00 8.45D-01 E= -1706.29917853158 Delta-E= -0.000000000116 Rises=F Damp=F DIIS: error= 1.82D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=12 EnMin= -1706.29917853270 IErMin=14 ErrMin= 1.82D-08 ErrMax= 1.82D-08 EMaxC= 1.00D-01 BMatC= 1.52D-13 BMatP= 1.89D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.644D-04-0.125D-03-0.240D-04 0.884D-04 0.317D-03 0.873D-03 Coeff-Com: -0.615D-03-0.266D-02-0.978D-02-0.244D-01-0.121D-01 0.128D+00 Coeff-Com: 0.307D+00 0.614D+00 Coeff: 0.644D-04-0.125D-03-0.240D-04 0.884D-04 0.317D-03 0.873D-03 Coeff: -0.615D-03-0.266D-02-0.978D-02-0.244D-01-0.121D-01 0.128D+00 Coeff: 0.307D+00 0.614D+00 Gap= 0.052 Goal= None Shift= 0.000 RMSDP=5.50D-09 MaxDP=1.86D-07 DE=-1.16D-10 OVMax= 9.46D-07 SCF Done: E(RB+HF-LYP) = -1706.29917853 A.U. after 14 cycles Convg = 0.5497D-08 -V/T = 3.1693 S**2 = 0.0000 KE= 7.865530124421D+02 PE=-1.022243384684D+04 EE= 4.473156425377D+03 Leave Link 502 at Sat Sep 20 03:21:31 2008, MaxMem= 1009254400 cpu: 3057.4 (Enter /share/apps//g03/l801.exe) Range of M.O.s used for correlation: 1 284 NBasis= 284 NAE= 116 NBE= 116 NFC= 0 NFV= 0 NROrb= 284 NOA= 116 NOB= 116 NVA= 168 NVB= 168 **** Warning!!: The smallest alpha delta epsilon is 0.52409745D-01 Leave Link 801 at Sat Sep 20 03:21:42 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l1101.exe) Using compressed storage, NAtomX= 21. Will process 22 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6699 LenP2D= 27555. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Sat Sep 20 03:22:17 2008, MaxMem= 1009254400 cpu: 99.4 (Enter /share/apps//g03/l1102.exe) Use density number 0. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sat Sep 20 03:22:28 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 21. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 1009254230. G2DrvN: will do 22 centers at a time, making 1 passes doing MaxLOS=2. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Sat Sep 20 03:56:41 2008, MaxMem= 1009254400 cpu: 8146.2 (Enter /share/apps//g03/l1002.exe) Minotr: Closed-shell wavefunction. DoAtom=TTTTTTTTTTTTTTTTTTTTT Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F. MDV= 1009254209 using IRadAn= 1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 66 IRICut= 66 DoRegI=T DoRafI=T ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. There are 66 degrees of freedom in the 1st order CPHF. 63 vectors were produced by pass 0. AX will form 63 AO Fock derivatives at one time. 63 vectors were produced by pass 1. 63 vectors were produced by pass 2. 63 vectors were produced by pass 3. 63 vectors were produced by pass 4. 60 vectors were produced by pass 5. 34 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 3.76D-15 Conv= 1.00D-12. Inverted reduced A of dimension 418 with in-core refinement. Isotropic polarizability for W= 0.000000 501.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Sat Sep 20 04:47:27 2008, MaxMem= 1009254400 cpu: 12056.3 (Enter /share/apps//g03/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 7261 LenP2D= 41263. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Sat Sep 20 04:48:33 2008, MaxMem= 1009254400 cpu: 219.9 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Sep 20 04:48:44 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral second derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sat Sep 20 05:30:17 2008, MaxMem= 1009254400 cpu: 9902.2 (Enter /share/apps//g03/l716.exe) Dipole =-2.76560825D-04 2.44594525D-02-3.76174249D+00 Polarizability= 4.02433957D+02 8.58491976D-01 3.96707394D+02 1.03493783D+00 2.63276852D+01 7.05725297D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000100040 -0.002370457 -0.001518190 2 47 0.000034547 0.002063182 0.002287752 3 47 -0.001052354 -0.000852859 0.000327862 4 47 0.001054066 -0.000823428 0.000347581 5 47 -0.000017248 -0.002682989 -0.001357927 6 47 0.000871361 0.000681780 0.000026017 7 47 -0.000905604 0.000607278 0.000031740 8 47 -0.000490370 0.000526830 0.000226251 9 47 0.000635214 0.000618707 0.000297606 10 47 -0.000053712 0.001226708 -0.001192481 11 7 -0.000246240 0.001060947 0.001360064 12 6 -0.000853575 -0.000143394 0.000574693 13 6 0.001006226 -0.000128562 0.000447649 14 6 -0.000807497 0.000023370 -0.000404962 15 1 -0.000059277 0.000046005 -0.000005831 16 6 0.000655643 0.000041169 -0.000610237 17 1 0.000091184 0.000049426 -0.000011764 18 6 0.000225107 0.000058710 -0.000861587 19 1 0.000011662 -0.000001397 0.000025565 20 1 -0.000015902 0.000000663 0.000006604 21 1 0.000016809 -0.000001688 0.000003596 ------------------------------------------------------------------- Cartesian Forces: Max 0.002682989 RMS 0.000844110 Leave Link 716 at Sat Sep 20 05:30:28 2008, MaxMem= 1009254400 cpu: 1.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001975644 RMS 0.000276117 Search for a local minimum. Step number 7 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Trust test= 9.68D-01 RLast= 8.48D-01 DXMaxT set to 1.00D+00 Eigenvalues --- -0.00142 -0.00072 0.00003 0.00008 0.00065 Eigenvalues --- 0.00197 0.00214 0.00368 0.00408 0.00498 Eigenvalues --- 0.00514 0.00673 0.00700 0.00765 0.00896 Eigenvalues --- 0.00921 0.01025 0.01146 0.01239 0.01521 Eigenvalues --- 0.01541 0.01682 0.01716 0.01780 0.01794 Eigenvalues --- 0.01812 0.01937 0.01980 0.02244 0.02278 Eigenvalues --- 0.02341 0.02548 0.02575 0.02731 0.02842 Eigenvalues --- 0.02904 0.03174 0.03176 0.10963 0.11525 Eigenvalues --- 0.12354 0.13038 0.13381 0.18861 0.20598 Eigenvalues --- 0.21292 0.29292 0.36341 0.36438 0.36655 Eigenvalues --- 0.36786 0.36844 0.41391 0.41632 0.48098 Eigenvalues --- 0.49898 0.523871000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.53559952D-03. Skip linear search -- no minimum in search direction. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.908 Iteration 1 RMS(Cart)= 0.04333622 RMS(Int)= 0.02142872 Iteration 2 RMS(Cart)= 0.01175990 RMS(Int)= 0.00350465 Iteration 3 RMS(Cart)= 0.00191795 RMS(Int)= 0.00186031 Iteration 4 RMS(Cart)= 0.00000225 RMS(Int)= 0.00186031 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00186031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.37579 0.00017 0.00000 -0.02854 -0.02687 5.34892 R2 5.36979 0.00017 0.00000 -0.02761 -0.02606 5.34372 R3 5.97949 0.00038 0.00000 0.06225 0.06203 6.04152 R4 6.02943 0.00046 0.00000 0.08220 0.08199 6.11142 R5 4.59801 -0.00039 0.00000 -0.05802 -0.05802 4.53999 R6 5.55175 0.00023 0.00000 -0.02754 -0.02206 5.52968 R7 5.58131 0.00024 0.00000 -0.02815 -0.02275 5.55856 R8 6.73152 0.00198 0.00000 0.61592 0.60596 7.33748 R9 5.29632 0.00060 0.00000 0.01050 0.00816 5.30449 R10 5.34832 0.00008 0.00000 0.01249 0.01758 5.36590 R11 5.49704 -0.00009 0.00000 -0.00946 -0.00857 5.48846 R12 5.43517 0.00018 0.00000 0.01395 0.01351 5.44868 R13 5.37648 0.00013 0.00000 0.00059 -0.00008 5.37641 R14 5.34217 0.00007 0.00000 0.01044 0.01545 5.35762 R15 5.50142 -0.00007 0.00000 -0.00639 -0.00507 5.49634 R16 5.43224 0.00018 0.00000 0.01349 0.01263 5.44487 R17 5.37664 0.00012 0.00000 -0.00084 -0.00109 5.37555 R18 5.48332 0.00021 0.00000 0.02385 0.02285 5.50617 R19 5.48703 0.00021 0.00000 0.02313 0.02185 5.50888 R20 5.28028 0.00018 0.00000 0.01455 0.00978 5.29006 R21 5.34708 0.00022 0.00000 0.02338 0.02449 5.37157 R22 5.34460 0.00022 0.00000 0.02201 0.02312 5.36772 R23 5.29013 0.00009 0.00000 0.00855 0.00743 5.29756 R24 5.46528 -0.00002 0.00000 -0.00476 -0.00571 5.45957 R25 5.46424 -0.00001 0.00000 -0.00324 -0.00447 5.45977 R26 2.56653 0.00088 0.00000 0.00200 0.00200 2.56853 R27 2.56590 0.00120 0.00000 0.00256 0.00256 2.56846 R28 2.65452 0.00090 0.00000 0.00121 0.00121 2.65573 R29 2.05243 0.00004 0.00000 -0.00020 -0.00020 2.05224 R30 2.65443 0.00094 0.00000 0.00130 0.00130 2.65573 R31 2.05237 0.00007 0.00000 -0.00015 -0.00015 2.05223 R32 2.65863 0.00102 0.00000 0.00169 0.00169 2.66032 R33 2.05158 -0.00002 0.00000 -0.00012 -0.00012 2.05147 R34 2.65924 0.00072 0.00000 0.00114 0.00114 2.66038 R35 2.05158 -0.00002 0.00000 -0.00011 -0.00011 2.05147 R36 2.05342 0.00000 0.00000 -0.00007 -0.00007 2.05335 A1 1.43632 -0.00004 0.00000 -0.00387 -0.00443 1.43189 A2 2.53914 0.00012 0.00000 0.02714 0.02379 2.56293 A3 1.44382 -0.00003 0.00000 -0.00067 -0.00125 1.44257 A4 2.55127 0.00014 0.00000 0.03053 0.02773 2.57900 A5 2.25784 -0.00019 0.00000 -0.05004 -0.04910 2.20874 A6 2.24562 -0.00020 0.00000 -0.05274 -0.05179 2.19383 A7 1.34296 -0.00042 0.00000 -0.11089 -0.11554 1.22742 A8 1.48038 -0.00007 0.00000 -0.00672 -0.00791 1.47247 A9 2.28351 0.00041 0.00000 0.12571 0.12620 2.40972 A10 2.05589 0.00010 0.00000 0.01586 0.01196 2.06785 A11 1.83143 0.00020 0.00000 0.05150 0.05047 1.88189 A12 1.73525 0.00040 0.00000 0.12623 0.12802 1.86327 A13 1.83008 0.00012 0.00000 0.03961 0.03881 1.86890 A14 2.28161 0.00041 0.00000 0.12653 0.12713 2.40874 A15 2.05115 0.00010 0.00000 0.01597 0.01244 2.06359 A16 1.82655 0.00019 0.00000 0.04864 0.04765 1.87420 A17 1.73657 0.00040 0.00000 0.12717 0.12900 1.86557 A18 1.83616 0.00013 0.00000 0.04187 0.04094 1.87710 A19 1.92450 -0.00023 0.00000 -0.08485 -0.08182 1.84268 A20 1.93137 -0.00022 0.00000 -0.08370 -0.08063 1.85075 A21 1.40966 -0.00040 0.00000 -0.13085 -0.13389 1.27577 A22 1.71315 -0.00019 0.00000 -0.05325 -0.05600 1.65715 A23 1.70751 -0.00020 0.00000 -0.05538 -0.05811 1.64941 A24 2.16911 0.00001 0.00000 -0.00230 -0.00537 2.16374 A25 2.11369 0.00003 0.00000 0.00656 0.00524 2.11893 A26 1.72542 -0.00015 0.00000 -0.04725 -0.04883 1.67659 A27 1.82012 0.00016 0.00000 0.04600 0.04586 1.86597 A28 1.57993 0.00001 0.00000 0.00310 0.00343 1.58336 A29 2.16150 0.00000 0.00000 -0.00518 -0.00813 2.15338 A30 2.11443 0.00004 0.00000 0.00649 0.00531 2.11974 A31 1.71664 -0.00016 0.00000 -0.05024 -0.05180 1.66484 A32 1.81284 0.00015 0.00000 0.04300 0.04284 1.85569 A33 1.56350 -0.00002 0.00000 -0.00423 -0.00388 1.55962 A34 1.99506 -0.00013 0.00000 -0.03487 -0.03551 1.95955 A35 2.13126 0.00005 0.00000 0.01452 0.01430 2.14555 A36 1.72493 -0.00015 0.00000 -0.04787 -0.04958 1.67535 A37 1.57854 0.00002 0.00000 0.00449 0.00414 1.58268 A38 1.85276 0.00009 0.00000 0.03661 0.03567 1.88843 A39 1.98721 -0.00014 0.00000 -0.03886 -0.03958 1.94763 A40 2.11571 0.00002 0.00000 0.00756 0.00737 2.12308 A41 1.71894 -0.00016 0.00000 -0.05091 -0.05258 1.66636 A42 1.56121 -0.00001 0.00000 -0.00336 -0.00369 1.55752 A43 1.84512 0.00008 0.00000 0.03318 0.03221 1.87733 A44 2.13098 0.00005 0.00000 0.01073 0.00942 2.14040 A45 2.12772 0.00005 0.00000 0.01032 0.00890 2.13662 A46 1.39977 -0.00041 0.00000 -0.12589 -0.12792 1.27185 A47 1.69429 -0.00012 0.00000 -0.04401 -0.04594 1.64835 A48 1.69968 -0.00011 0.00000 -0.04111 -0.04316 1.65652 A49 2.10382 -0.00005 0.00000 -0.00013 -0.00013 2.10369 A50 2.10568 -0.00004 0.00000 -0.00098 -0.00099 2.10469 A51 2.07165 0.00009 0.00000 0.00073 0.00073 2.07238 A52 2.13669 -0.00014 0.00000 -0.00085 -0.00085 2.13584 A53 2.03005 0.00011 0.00000 0.00063 0.00062 2.03067 A54 2.11644 0.00003 0.00000 0.00023 0.00023 2.11667 A55 2.13661 -0.00009 0.00000 -0.00077 -0.00077 2.13584 A56 2.03010 0.00011 0.00000 0.00060 0.00060 2.03070 A57 2.11647 -0.00002 0.00000 0.00017 0.00017 2.11664 A58 2.07318 0.00007 0.00000 0.00045 0.00045 2.07363 A59 2.09265 -0.00005 0.00000 -0.00049 -0.00049 2.09216 A60 2.11736 -0.00002 0.00000 0.00004 0.00004 2.11740 A61 2.07330 0.00001 0.00000 0.00033 0.00033 2.07363 A62 2.09256 0.00000 0.00000 -0.00039 -0.00039 2.09217 A63 2.11733 -0.00001 0.00000 0.00006 0.00006 2.11739 A64 2.07493 0.00006 0.00000 0.00011 0.00011 2.07504 A65 2.10409 -0.00001 0.00000 -0.00002 -0.00002 2.10407 A66 2.10417 -0.00005 0.00000 -0.00009 -0.00009 2.10407 D1 -0.44606 0.00023 0.00000 0.07209 0.07216 -0.37390 D2 0.78686 0.00026 0.00000 0.07599 0.07545 0.86231 D3 2.32674 -0.00022 0.00000 -0.04137 -0.04223 2.28451 D4 -2.72354 -0.00019 0.00000 -0.03746 -0.03894 -2.76247 D5 0.45217 -0.00022 0.00000 -0.06991 -0.06992 0.38225 D6 -0.77539 -0.00024 0.00000 -0.07168 -0.07112 -0.84651 D7 -2.34408 0.00020 0.00000 0.03797 0.03909 -2.30499 D8 2.71155 0.00018 0.00000 0.03621 0.03789 2.74943 D9 -0.63474 0.00009 0.00000 0.03212 0.03392 -0.60082 D10 0.54484 0.00004 0.00000 0.01699 0.01750 0.56234 D11 2.77425 0.00031 0.00000 0.09048 0.08835 2.86261 D12 -2.32935 0.00027 0.00000 0.07536 0.07193 -2.25741 D13 0.62282 -0.00010 0.00000 -0.03611 -0.03767 0.58514 D14 -0.54918 -0.00005 0.00000 -0.01832 -0.01878 -0.56796 D15 -2.76251 -0.00030 0.00000 -0.08885 -0.08634 -2.84885 D16 2.34868 -0.00025 0.00000 -0.07107 -0.06744 2.28124 D17 2.60564 0.00034 0.00000 0.09016 0.09153 2.69717 D18 -0.46659 0.00038 0.00000 0.09653 0.09789 -0.36870 D19 0.47528 -0.00036 0.00000 -0.09211 -0.09353 0.38174 D20 -2.59695 -0.00032 0.00000 -0.08574 -0.08717 -2.68412 D21 -1.01629 -0.00017 0.00000 -0.04113 -0.03804 -1.05433 D22 2.19467 -0.00013 0.00000 -0.03476 -0.03168 2.16299 D23 -2.22176 0.00011 0.00000 0.03060 0.02758 -2.19418 D24 0.98920 0.00015 0.00000 0.03696 0.03394 1.02314 D25 -0.35211 0.00020 0.00000 0.09299 0.09378 -0.25833 D26 0.88901 0.00043 0.00000 0.14352 0.14251 1.03152 D27 0.35608 -0.00019 0.00000 -0.09052 -0.09107 0.26501 D28 -0.88016 -0.00041 0.00000 -0.13939 -0.13830 -1.01846 D29 0.54270 -0.00005 0.00000 -0.02033 -0.01748 0.52522 D30 -0.53636 0.00005 0.00000 0.01916 0.01640 -0.51995 D31 0.59829 0.00002 0.00000 0.00389 0.00333 0.60162 D32 -0.61659 -0.00005 0.00000 -0.00852 -0.00802 -0.62460 D33 -1.12702 -0.00016 0.00000 -0.06584 -0.06958 -1.19661 D34 -0.10163 -0.00026 0.00000 -0.09125 -0.09330 -0.19493 D35 -0.04432 -0.00010 0.00000 -0.03884 -0.03948 -0.08380 D36 0.98107 -0.00020 0.00000 -0.06425 -0.06319 0.91787 D37 1.32516 -0.00023 0.00000 -0.10078 -0.10465 1.22051 D38 0.27414 -0.00012 0.00000 -0.06303 -0.06668 0.20746 D39 0.27375 -0.00037 0.00000 -0.11728 -0.11971 0.15405 D40 -0.77727 -0.00026 0.00000 -0.07953 -0.08174 -0.85900 D41 -1.79522 -0.00034 0.00000 -0.10383 -0.10563 -1.90085 D42 -0.66823 -0.00039 0.00000 -0.12151 -0.12243 -0.79066 D43 -0.36232 0.00025 0.00000 0.09239 0.09535 -0.26697 D44 0.76467 0.00020 0.00000 0.07472 0.07855 0.84321 D45 0.04411 0.00010 0.00000 0.03877 0.03951 0.08362 D46 -0.96725 0.00014 0.00000 0.05478 0.05470 -0.91255 D47 1.12692 0.00024 0.00000 0.07246 0.07419 1.20111 D48 0.11556 0.00028 0.00000 0.08847 0.08938 0.20494 D49 1.12762 0.00016 0.00000 0.06519 0.06864 1.19626 D50 0.10189 0.00026 0.00000 0.09029 0.09191 0.19380 D51 0.04433 0.00010 0.00000 0.03887 0.03954 0.08387 D52 -0.98140 0.00021 0.00000 0.06397 0.06281 -0.91858 D53 -1.33108 0.00021 0.00000 0.09698 0.10045 -1.23063 D54 -0.28209 0.00010 0.00000 0.05777 0.06123 -0.22086 D55 -0.27845 0.00037 0.00000 0.11649 0.11899 -0.15946 D56 0.77054 0.00025 0.00000 0.07729 0.07976 0.85030 D57 1.79843 0.00035 0.00000 0.10489 0.10648 1.90491 D58 0.65065 0.00036 0.00000 0.11476 0.11579 0.76644 D59 0.37289 -0.00024 0.00000 -0.08878 -0.09183 0.28106 D60 -0.77489 -0.00022 0.00000 -0.07892 -0.08252 -0.85741 D61 -0.04417 -0.00010 0.00000 -0.03885 -0.03964 -0.08381 D62 0.96646 -0.00015 0.00000 -0.05660 -0.05677 0.90969 D63 -1.12852 -0.00024 0.00000 -0.07336 -0.07535 -1.20387 D64 -0.11789 -0.00029 0.00000 -0.09111 -0.09248 -0.21038 D65 -1.61883 -0.00010 0.00000 -0.01840 -0.02133 -1.64016 D66 -0.34170 0.00005 0.00000 0.03012 0.02685 -0.31485 D67 -0.67669 -0.00037 0.00000 -0.11725 -0.11625 -0.79294 D68 0.60044 -0.00021 0.00000 -0.06872 -0.06807 0.53237 D69 1.60632 0.00009 0.00000 0.01634 0.01914 1.62546 D70 0.34508 -0.00004 0.00000 -0.02523 -0.02202 0.32307 D71 0.66924 0.00035 0.00000 0.11457 0.11360 0.78285 D72 -0.59200 0.00022 0.00000 0.07300 0.07245 -0.51955 D73 0.00418 0.00000 0.00000 0.00144 0.00121 0.00539 D74 1.04554 0.00004 0.00000 0.00680 0.00573 1.05127 D75 -1.04016 -0.00003 0.00000 -0.00454 -0.00369 -1.04385 D76 0.00120 0.00000 0.00000 0.00082 0.00083 0.00203 D77 -1.05554 0.00002 0.00000 0.00370 0.00371 -1.05182 D78 -0.01457 -0.00001 0.00000 -0.00489 -0.00531 -0.01988 D79 -0.00121 0.00000 0.00000 -0.00083 -0.00084 -0.00206 D80 1.03975 -0.00003 0.00000 -0.00942 -0.00986 1.02989 D81 1.04812 -0.00003 0.00000 -0.00752 -0.00777 1.04035 D82 0.00306 -0.00001 0.00000 -0.00208 -0.00204 0.00102 D83 -0.00121 0.00000 0.00000 -0.00083 -0.00084 -0.00206 D84 -1.04628 0.00002 0.00000 0.00461 0.00489 -1.04139 D85 0.00528 0.00001 0.00000 0.00195 0.00168 0.00696 D86 1.06739 -0.00004 0.00000 -0.00006 -0.00061 1.06678 D87 -1.06091 0.00005 0.00000 0.00283 0.00312 -1.05779 D88 0.00120 0.00000 0.00000 0.00082 0.00083 0.00203 D89 -1.54836 -0.00010 0.00000 -0.02963 -0.02871 -1.57707 D90 -0.46461 -0.00022 0.00000 -0.06874 -0.06861 -0.53322 D91 -0.50185 -0.00008 0.00000 -0.02653 -0.02552 -0.52737 D92 0.58190 -0.00020 0.00000 -0.06564 -0.06542 0.51648 D93 1.56082 0.00011 0.00000 0.03284 0.03194 1.59275 D94 0.46530 0.00022 0.00000 0.06935 0.06914 0.53444 D95 0.52349 0.00011 0.00000 0.03491 0.03411 0.55759 D96 -0.57203 0.00022 0.00000 0.07142 0.07131 -0.50072 D97 -3.07337 0.00004 0.00000 0.00630 0.00630 -3.06707 D98 0.06457 0.00005 0.00000 0.00671 0.00671 0.07128 D99 0.00018 0.00000 0.00000 0.00000 -0.00001 0.00018 D100 3.13813 0.00001 0.00000 0.00040 0.00040 3.13853 D101 3.07330 -0.00004 0.00000 -0.00628 -0.00628 3.06702 D102 -0.06462 -0.00005 0.00000 -0.00670 -0.00670 -0.07132 D103 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D104 -3.13811 -0.00001 0.00000 -0.00042 -0.00042 -3.13853 D105 -0.00035 0.00000 0.00000 0.00013 0.00013 -0.00022 D106 3.14097 0.00000 0.00000 0.00010 0.00010 3.14106 D107 -3.13812 -0.00001 0.00000 -0.00029 -0.00029 -3.13841 D108 0.00320 -0.00001 0.00000 -0.00033 -0.00033 0.00287 D109 0.00034 0.00000 0.00000 -0.00011 -0.00011 0.00023 D110 -3.14096 0.00000 0.00000 -0.00010 -0.00010 -3.14106 D111 3.13809 0.00001 0.00000 0.00032 0.00032 3.13841 D112 -0.00321 0.00001 0.00000 0.00033 0.00033 -0.00288 D113 0.00050 -0.00001 0.00000 -0.00025 -0.00025 0.00025 D114 3.14102 0.00000 0.00000 -0.00016 -0.00016 3.14086 D115 -3.14081 0.00000 0.00000 -0.00021 -0.00021 -3.14102 D116 -0.00029 0.00000 0.00000 -0.00013 -0.00013 -0.00042 D117 -0.00050 0.00001 0.00000 0.00024 0.00024 -0.00026 D118 -3.14101 0.00000 0.00000 0.00015 0.00015 -3.14086 D119 3.14080 0.00001 0.00000 0.00023 0.00023 3.14102 D120 0.00028 0.00000 0.00000 0.00014 0.00014 0.00042 Item Value Threshold Converged? Maximum Force 0.001976 0.000002 NO RMS Force 0.000276 0.000001 NO Maximum Displacement 0.442142 0.000006 NO RMS Displacement 0.053885 0.000004 NO Predicted change in Energy=-3.514615D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Sep 20 05:30:40 2008, MaxMem= 1009254400 cpu: 2.3 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -0.021515 -0.523524 0.133141 2 47 0 0.018831 0.770798 7.126100 3 47 0 1.692841 -0.060530 4.874627 4 47 0 -1.686393 -0.062397 4.878833 5 47 0 0.000711 -2.339620 4.802025 6 47 0 1.390271 -1.513260 2.377952 7 47 0 -1.409060 -1.529112 2.382549 8 47 0 -1.393421 1.311254 2.363051 9 47 0 1.409869 1.329153 2.364202 10 47 0 0.001389 2.222139 4.723469 11 7 0 -0.008556 -0.127131 -2.236357 12 6 0 -1.174507 -0.061055 -2.931800 13 6 0 1.164527 -0.052556 -2.918752 14 6 0 -1.210015 0.081228 -4.329480 15 1 0 -2.088114 -0.127430 -2.348445 16 6 0 1.214571 0.090033 -4.315953 17 1 0 2.072050 -0.112311 -2.325281 18 6 0 0.005965 0.158359 -5.034664 19 1 0 -2.164725 0.129234 -4.843997 20 1 0 2.174576 0.144997 -4.819812 21 1 0 0.011590 0.267859 -6.115707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 7.111847 0.000000 3 Ag 5.063108 2.926183 0.000000 4 Ag 5.050351 2.941464 3.379237 0.000000 5 Ag 5.009708 3.882828 2.839512 2.835131 0.000000 6 Ag 2.830528 5.444508 2.904369 4.221998 2.913739 7 Ag 2.827777 5.461660 4.241341 2.908539 2.915174 8 Ag 3.197035 4.997317 4.208897 2.881303 4.606634 9 Ag 3.234023 4.992236 2.883319 4.224526 4.624782 10 Ag 5.348859 2.807014 2.845072 2.844618 4.562435 11 N 2.402461 9.405457 7.311996 7.310626 7.377941 12 C 3.307134 10.162548 8.316369 7.827389 8.147702 13 C 3.307954 10.143450 7.811270 8.302419 8.136063 14 C 4.657601 11.541918 9.652059 9.221745 9.524218 15 H 3.253613 9.747463 8.153090 7.238726 7.770856 16 C 4.658197 11.524487 9.204247 9.642764 9.513895 17 H 3.255142 9.712064 7.210073 8.125739 7.749183 18 C 5.212671 12.176183 10.054229 10.059335 10.148910 19 H 5.458145 12.184529 10.457939 9.736475 10.189705 20 H 5.459073 12.154985 9.708576 10.440967 10.172451 21 H 6.298848 13.251356 11.123034 11.129785 11.224791 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.799379 0.000000 8 Ag 3.965733 2.840476 0.000000 9 Ag 2.842514 4.014521 2.803348 0.000000 10 Ag 4.624245 4.641245 2.889079 2.889183 0.000000 11 N 5.016963 5.026057 5.014116 5.029696 7.345635 12 C 6.072928 5.518380 5.474176 6.054694 8.074581 13 C 5.499062 6.075142 6.024991 5.466161 8.057957 14 C 7.368413 6.905371 6.807097 7.295648 9.381198 15 H 6.029802 4.980777 4.974998 6.047030 7.739410 16 C 6.885476 7.373940 7.273382 6.796913 9.366367 17 H 4.954582 6.024044 6.001373 4.950510 7.708578 18 C 7.723826 7.737242 7.616668 7.621347 9.973985 19 H 8.215371 7.452792 7.343951 8.134843 10.030389 20 H 7.427837 8.217000 8.104584 7.321001 10.005572 21 H 8.787229 8.801574 8.657486 8.659699 11.013948 11 12 13 14 15 11 N 0.000000 12 C 1.359208 0.000000 13 C 1.359172 2.339085 0.000000 14 C 2.422411 1.405351 2.765230 0.000000 15 H 2.082576 1.085996 3.303109 2.176946 0.000000 16 C 2.422379 2.765212 1.405349 2.424639 3.850468 17 H 2.082559 3.303123 1.085991 3.850483 4.160256 18 C 2.812870 2.421506 2.421536 1.407779 3.417984 19 H 3.393313 2.161767 3.850134 1.085589 2.509885 20 H 3.393282 3.850117 2.161772 3.420518 4.934815 21 H 3.899459 3.413542 3.413569 2.172039 4.330966 16 17 18 19 20 16 C 0.000000 17 H 2.176922 0.000000 18 C 1.407814 3.418000 0.000000 19 H 3.420527 4.934829 2.179242 0.000000 20 H 1.085590 2.509862 2.179269 4.339397 0.000000 21 H 2.172073 4.330976 1.086589 2.524442 2.524470 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag10N Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.1413596 0.0537925 0.0510517 Leave Link 202 at Sat Sep 20 05:30:51 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3254.0820983251 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Sep 20 05:31:02 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6703 LenP2D= 27541. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 5 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1752 NPtTot= 721320 NUsed= 733669 NTot= 733701 NSgBfM= 304 304 304 304. Leave Link 302 at Sat Sep 20 05:31:29 2008, MaxMem= 1009254400 cpu: 65.1 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Sep 20 05:31:40 2008, MaxMem= 1009254400 cpu: 0.5 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 13362.8573745307 Leave Link 401 at Sat Sep 20 05:32:08 2008, MaxMem= 1009254400 cpu: 67.6 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 733668 words used for storage of precomputed grid. IEnd= 1077466 IEndB= 1077466 NGot=1009254400 MDV=1008286295 LenX=1008286295 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.29769007716 DIIS: error= 3.46D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.29769007716 IErMin= 1 ErrMin= 3.46D-03 ErrMax= 3.46D-03 EMaxC= 1.00D-01 BMatC= 1.61D-03 BMatP= 1.61D-03 IDIUse=3 WtCom= 9.65D-01 WtEn= 3.46D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.074 Goal= None Shift= 0.000 GapD= 0.074 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=8.59D-04 MaxDP=2.96D-02 OVMax= 4.82D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 4.30D-04 CP: 1.00D+00 E= -1706.29993168590 Delta-E= -0.002241608732 Rises=F Damp=T DIIS: error= 1.84D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.29993168590 IErMin= 2 ErrMin= 1.84D-03 ErrMax= 1.84D-03 EMaxC= 1.00D-01 BMatC= 4.55D-04 BMatP= 1.61D-03 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.84D-02 Coeff-Com: -0.910D+00 0.191D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.894D+00 0.189D+01 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=4.80D-04 MaxDP=1.61D-02 DE=-2.24D-03 OVMax= 1.37D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 2.17D-04 CP: 1.00D+00 2.00D+00 E= -1706.30216346322 Delta-E= -0.002231777320 Rises=F Damp=F DIIS: error= 8.41D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1706.30216346322 IErMin= 3 ErrMin= 8.41D-04 ErrMax= 8.41D-04 EMaxC= 1.00D-01 BMatC= 2.34D-04 BMatP= 4.55D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.41D-03 Coeff-Com: -0.638D+00 0.121D+01 0.425D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.633D+00 0.120D+01 0.430D+00 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=1.42D-04 MaxDP=8.69D-03 DE=-2.23D-03 OVMax= 1.13D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 8.44D-05 CP: 1.00D+00 2.08D+00 5.03D-01 E= -1706.30249327720 Delta-E= -0.000329813979 Rises=F Damp=F DIIS: error= 3.74D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.30249327720 IErMin= 4 ErrMin= 3.74D-04 ErrMax= 3.74D-04 EMaxC= 1.00D-01 BMatC= 2.06D-05 BMatP= 2.34D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.74D-03 Coeff-Com: -0.343D+00 0.641D+00 0.279D+00 0.423D+00 Coeff-En: 0.000D+00 0.000D+00 0.546D-01 0.945D+00 Coeff: -0.342D+00 0.638D+00 0.279D+00 0.425D+00 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=4.36D-05 MaxDP=1.16D-03 DE=-3.30D-04 OVMax= 3.75D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 3.09D-05 CP: 1.00D+00 2.09D+00 5.54D-01 6.61D-01 E= -1706.30252899559 Delta-E= -0.000035718390 Rises=F Damp=F DIIS: error= 8.64D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.30252899559 IErMin= 5 ErrMin= 8.64D-05 ErrMax= 8.64D-05 EMaxC= 1.00D-01 BMatC= 2.31D-06 BMatP= 2.06D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.695D-01 0.125D+00 0.831D-01 0.262D+00 0.599D+00 Coeff: -0.695D-01 0.125D+00 0.831D-01 0.262D+00 0.599D+00 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=1.60D-05 MaxDP=5.18D-04 DE=-3.57D-05 OVMax= 2.21D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 1.34D-05 CP: 1.00D+00 2.09D+00 5.51D-01 7.50D-01 8.56D-01 E= -1706.30253324810 Delta-E= -0.000004252515 Rises=F Damp=F DIIS: error= 3.42D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.30253324810 IErMin= 6 ErrMin= 3.42D-05 ErrMax= 3.42D-05 EMaxC= 1.00D-01 BMatC= 3.29D-07 BMatP= 2.31D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.314D-01-0.609D-01-0.920D-02 0.541D-01 0.330D+00 0.655D+00 Coeff: 0.314D-01-0.609D-01-0.920D-02 0.541D-01 0.330D+00 0.655D+00 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=7.32D-06 MaxDP=3.02D-04 DE=-4.25D-06 OVMax= 1.39D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 4.53D-06 CP: 1.00D+00 2.09D+00 5.64D-01 7.81D-01 9.81D-01 CP: 8.77D-01 E= -1706.30253400739 Delta-E= -0.000000759293 Rises=F Damp=F DIIS: error= 1.59D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.30253400739 IErMin= 7 ErrMin= 1.59D-05 ErrMax= 1.59D-05 EMaxC= 1.00D-01 BMatC= 5.05D-08 BMatP= 3.29D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.263D-01-0.499D-01-0.135D-01 0.892D-02 0.141D+00 0.393D+00 Coeff-Com: 0.494D+00 Coeff: 0.263D-01-0.499D-01-0.135D-01 0.892D-02 0.141D+00 0.393D+00 Coeff: 0.494D+00 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=3.06D-06 MaxDP=1.21D-04 DE=-7.59D-07 OVMax= 4.43D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.33D-06 CP: 1.00D+00 2.09D+00 5.64D-01 7.96D-01 1.01D+00 CP: 9.48D-01 8.09D-01 E= -1706.30253411147 Delta-E= -0.000000104073 Rises=F Damp=F DIIS: error= 8.78D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1706.30253411147 IErMin= 8 ErrMin= 8.78D-06 ErrMax= 8.78D-06 EMaxC= 1.00D-01 BMatC= 1.92D-08 BMatP= 5.05D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.133D-01-0.249D-01-0.927D-02-0.114D-01 0.154D-01 0.128D+00 Coeff-Com: 0.385D+00 0.504D+00 Coeff: 0.133D-01-0.249D-01-0.927D-02-0.114D-01 0.154D-01 0.128D+00 Coeff: 0.385D+00 0.504D+00 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=1.72D-06 MaxDP=3.67D-05 DE=-1.04D-07 OVMax= 3.00D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 1.00D-06 CP: 1.00D+00 2.10D+00 5.66D-01 8.04D-01 1.03D+00 CP: 9.68D-01 9.87D-01 7.66D-01 E= -1706.30253415683 Delta-E= -0.000000045366 Rises=F Damp=F DIIS: error= 2.77D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1706.30253415683 IErMin= 9 ErrMin= 2.77D-06 ErrMax= 2.77D-06 EMaxC= 1.00D-01 BMatC= 1.84D-09 BMatP= 1.92D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.193D-03-0.159D-03-0.100D-02-0.918D-02-0.264D-01-0.362D-01 Coeff-Com: 0.816D-01 0.259D+00 0.732D+00 Coeff: 0.193D-03-0.159D-03-0.100D-02-0.918D-02-0.264D-01-0.362D-01 Coeff: 0.816D-01 0.259D+00 0.732D+00 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=7.78D-07 MaxDP=2.14D-05 DE=-4.54D-08 OVMax= 1.62D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 3.40D-07 CP: 1.00D+00 2.10D+00 5.66D-01 8.06D-01 1.04D+00 CP: 9.96D-01 1.04D+00 9.04D-01 9.23D-01 E= -1706.30253416063 Delta-E= -0.000000003794 Rises=F Damp=F DIIS: error= 8.34D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1706.30253416063 IErMin=10 ErrMin= 8.34D-07 ErrMax= 8.34D-07 EMaxC= 1.00D-01 BMatC= 4.10D-10 BMatP= 1.84D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.131D-02 0.257D-02 0.512D-03-0.353D-02-0.135D-01-0.299D-01 Coeff-Com: 0.844D-04 0.785D-01 0.422D+00 0.545D+00 Coeff: -0.131D-02 0.257D-02 0.512D-03-0.353D-02-0.135D-01-0.299D-01 Coeff: 0.844D-04 0.785D-01 0.422D+00 0.545D+00 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=2.20D-07 MaxDP=5.59D-06 DE=-3.79D-09 OVMax= 2.92D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.33D-07 CP: 1.00D+00 2.10D+00 5.66D-01 8.05D-01 1.04D+00 CP: 9.98D-01 1.07D+00 8.92D-01 9.74D-01 7.20D-01 E= -1706.30253416329 Delta-E= -0.000000002667 Rises=F Damp=F DIIS: error= 4.08D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1706.30253416329 IErMin=11 ErrMin= 4.08D-07 ErrMax= 4.08D-07 EMaxC= 1.00D-01 BMatC= 3.25D-11 BMatP= 4.10D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.778D-03 0.149D-02 0.420D-03-0.498D-03-0.400D-02-0.120D-01 Coeff-Com: -0.137D-01 0.888D-02 0.107D+00 0.257D+00 0.656D+00 Coeff: -0.778D-03 0.149D-02 0.420D-03-0.498D-03-0.400D-02-0.120D-01 Coeff: -0.137D-01 0.888D-02 0.107D+00 0.257D+00 0.656D+00 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=9.26D-08 MaxDP=2.00D-06 DE=-2.67D-09 OVMax= 1.30D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 4.47D-08 CP: 1.00D+00 2.10D+00 5.66D-01 8.06D-01 1.04D+00 CP: 1.00D+00 1.07D+00 9.13D-01 9.95D-01 8.09D-01 CP: 8.93D-01 E= -1706.30253417288 Delta-E= -0.000000009584 Rises=F Damp=F DIIS: error= 1.81D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1706.30253417288 IErMin=12 ErrMin= 1.81D-07 ErrMax= 1.81D-07 EMaxC= 1.00D-01 BMatC= 7.64D-12 BMatP= 3.25D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.316D-03 0.597D-03 0.196D-03 0.132D-03-0.555D-03-0.336D-02 Coeff-Com: -0.826D-02-0.472D-02 0.155D-01 0.943D-01 0.394D+00 0.512D+00 Coeff: -0.316D-03 0.597D-03 0.196D-03 0.132D-03-0.555D-03-0.336D-02 Coeff: -0.826D-02-0.472D-02 0.155D-01 0.943D-01 0.394D+00 0.512D+00 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=2.94D-08 MaxDP=1.22D-06 DE=-9.58D-09 OVMax= 3.45D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.89D-08 CP: 1.00D+00 2.10D+00 5.66D-01 8.06D-01 1.04D+00 CP: 9.99D-01 1.07D+00 9.13D-01 1.00D+00 8.12D-01 CP: 9.65D-01 9.78D-01 E= -1706.30253416585 Delta-E= 0.000000007025 Rises=F Damp=F DIIS: error= 8.89D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -1706.30253417288 IErMin=13 ErrMin= 8.89D-08 ErrMax= 8.89D-08 EMaxC= 1.00D-01 BMatC= 9.65D-13 BMatP= 7.64D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.183D-06-0.430D-05 0.119D-04 0.134D-03 0.456D-03 0.583D-03 Coeff-Com: -0.996D-03-0.408D-02-0.148D-01-0.792D-02 0.510D-01 0.275D+00 Coeff-Com: 0.701D+00 Coeff: 0.183D-06-0.430D-05 0.119D-04 0.134D-03 0.456D-03 0.583D-03 Coeff: -0.996D-03-0.408D-02-0.148D-01-0.792D-02 0.510D-01 0.275D+00 Coeff: 0.701D+00 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=1.36D-08 MaxDP=3.90D-07 DE= 7.02D-09 OVMax= 2.15D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 7.94D-09 CP: 1.00D+00 2.10D+00 5.66D-01 8.06D-01 1.04D+00 CP: 1.00D+00 1.07D+00 9.15D-01 1.00D+00 8.21D-01 CP: 1.02D+00 1.06D+00 8.63D-01 E= -1706.30253416361 Delta-E= 0.000000002246 Rises=F Damp=F DIIS: error= 3.04D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=12 EnMin= -1706.30253417288 IErMin=14 ErrMin= 3.04D-08 ErrMax= 3.04D-08 EMaxC= 1.00D-01 BMatC= 3.44D-13 BMatP= 9.65D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.485D-04-0.946D-04-0.213D-04 0.659D-04 0.362D-03 0.862D-03 Coeff-Com: 0.716D-03-0.176D-02-0.118D-01-0.194D-01-0.270D-01 0.104D+00 Coeff-Com: 0.469D+00 0.485D+00 Coeff: 0.485D-04-0.946D-04-0.213D-04 0.659D-04 0.362D-03 0.862D-03 Coeff: 0.716D-03-0.176D-02-0.118D-01-0.194D-01-0.270D-01 0.104D+00 Coeff: 0.469D+00 0.485D+00 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=5.54D-09 MaxDP=1.64D-07 DE= 2.25D-09 OVMax= 7.91D-07 Cycle 15 Pass 1 IDiag 1: RMSU= 3.40D-09 CP: 1.00D+00 2.10D+00 5.66D-01 8.06D-01 1.04D+00 CP: 1.00D+00 1.07D+00 9.15D-01 1.00D+00 8.27D-01 CP: 1.02D+00 1.09D+00 9.42D-01 7.14D-01 E= -1706.30253416983 Delta-E= -0.000000006223 Rises=F Damp=F DIIS: error= 1.24D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=12 EnMin= -1706.30253417288 IErMin=15 ErrMin= 1.24D-08 ErrMax= 1.24D-08 EMaxC= 1.00D-01 BMatC= 2.20D-14 BMatP= 3.44D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.238D-04-0.461D-04-0.113D-04 0.201D-04 0.137D-03 0.387D-03 Coeff-Com: 0.453D-03-0.440D-03-0.447D-02-0.879D-02-0.167D-01 0.243D-01 Coeff-Com: 0.167D+00 0.255D+00 0.583D+00 Coeff: 0.238D-04-0.461D-04-0.113D-04 0.201D-04 0.137D-03 0.387D-03 Coeff: 0.453D-03-0.440D-03-0.447D-02-0.879D-02-0.167D-01 0.243D-01 Coeff: 0.167D+00 0.255D+00 0.583D+00 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=1.95D-09 MaxDP=4.10D-08 DE=-6.22D-09 OVMax= 2.54D-07 SCF Done: E(RB+HF-LYP) = -1706.30253417 A.U. after 15 cycles Convg = 0.1948D-08 -V/T = 3.1694 S**2 = 0.0000 KE= 7.865295180045D+02 PE=-1.021778422789D+04 EE= 4.470870077395D+03 Leave Link 502 at Sat Sep 20 05:45:55 2008, MaxMem= 1009254400 cpu: 3248.6 (Enter /share/apps//g03/l801.exe) Range of M.O.s used for correlation: 1 284 NBasis= 284 NAE= 116 NBE= 116 NFC= 0 NFV= 0 NROrb= 284 NOA= 116 NOB= 116 NVA= 168 NVB= 168 **** Warning!!: The smallest alpha delta epsilon is 0.56456616D-01 Leave Link 801 at Sat Sep 20 05:46:06 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l1101.exe) Using compressed storage, NAtomX= 21. Will process 22 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6703 LenP2D= 27541. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Sat Sep 20 05:46:41 2008, MaxMem= 1009254400 cpu: 97.9 (Enter /share/apps//g03/l1102.exe) Use density number 0. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sat Sep 20 05:46:52 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 21. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 1009254230. G2DrvN: will do 22 centers at a time, making 1 passes doing MaxLOS=2. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Sat Sep 20 06:21:11 2008, MaxMem= 1009254400 cpu: 8166.8 (Enter /share/apps//g03/l1002.exe) Minotr: Closed-shell wavefunction. DoAtom=TTTTTTTTTTTTTTTTTTTTT Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F. MDV= 1009254209 using IRadAn= 1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 66 IRICut= 66 DoRegI=T DoRafI=T ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. There are 66 degrees of freedom in the 1st order CPHF. 63 vectors were produced by pass 0. AX will form 63 AO Fock derivatives at one time. 63 vectors were produced by pass 1. 63 vectors were produced by pass 2. 63 vectors were produced by pass 3. 63 vectors were produced by pass 4. 59 vectors were produced by pass 5. 34 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 2.83D-15 Conv= 1.00D-12. Inverted reduced A of dimension 417 with in-core refinement. Isotropic polarizability for W= 0.000000 505.32 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Sat Sep 20 07:11:45 2008, MaxMem= 1009254400 cpu: 12022.1 (Enter /share/apps//g03/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 7261 LenP2D= 41279. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Sat Sep 20 07:12:51 2008, MaxMem= 1009254400 cpu: 216.4 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Sep 20 07:13:01 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral second derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sat Sep 20 07:54:48 2008, MaxMem= 1009254400 cpu: 9956.5 (Enter /share/apps//g03/l716.exe) Dipole = 1.61360683D-04 4.76945005D-02-3.74285190D+00 Polarizability= 3.97213355D+02 1.15250120D+00 4.11033959D+02 1.16716872D+00 3.31320826D+01 7.07705525D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000079467 -0.002140613 -0.000737543 2 47 0.000023487 0.002477508 0.001633011 3 47 -0.001564431 -0.001052515 0.000677249 4 47 0.001569213 -0.001013320 0.000691668 5 47 -0.000000779 -0.002440814 -0.001495980 6 47 0.000922563 0.001074468 -0.000126100 7 47 -0.000959907 0.001011024 -0.000094071 8 47 -0.000651460 0.000055939 0.000173909 9 47 0.000786805 0.000134012 0.000258773 10 47 -0.000058653 0.000942785 -0.001149373 11 7 -0.000016316 0.000966834 0.000286145 12 6 -0.000056460 -0.000046914 0.000036168 13 6 0.000074456 -0.000046101 0.000024585 14 6 -0.000084231 0.000008156 -0.000046134 15 1 -0.000009072 0.000023825 0.000012117 16 6 0.000067783 0.000010612 -0.000067137 17 1 0.000011757 0.000023733 0.000012300 18 6 0.000023415 0.000009177 -0.000084210 19 1 -0.000001207 0.000001316 -0.000000843 20 1 0.000000827 0.000001481 -0.000002587 21 1 0.000001677 -0.000000594 -0.000001948 ------------------------------------------------------------------- Cartesian Forces: Max 0.002477508 RMS 0.000781977 Leave Link 716 at Sat Sep 20 07:54:59 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001939800 RMS 0.000228777 Search for a local minimum. Step number 8 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Trust test= 9.55D-01 RLast= 9.99D-01 DXMaxT set to 1.00D+00 Eigenvalues --- -0.00099 0.00005 0.00024 0.00027 0.00071 Eigenvalues --- 0.00162 0.00232 0.00360 0.00426 0.00510 Eigenvalues --- 0.00547 0.00652 0.00685 0.00745 0.00813 Eigenvalues --- 0.00904 0.00982 0.01173 0.01246 0.01525 Eigenvalues --- 0.01527 0.01608 0.01693 0.01744 0.01789 Eigenvalues --- 0.01791 0.01908 0.02094 0.02243 0.02347 Eigenvalues --- 0.02541 0.02578 0.02594 0.02726 0.02838 Eigenvalues --- 0.03168 0.03169 0.03200 0.10952 0.11524 Eigenvalues --- 0.12348 0.13019 0.13368 0.18889 0.20590 Eigenvalues --- 0.21256 0.29131 0.36376 0.36469 0.36674 Eigenvalues --- 0.36805 0.36863 0.41239 0.41467 0.47898 Eigenvalues --- 0.49643 0.521181000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.20342016D-03. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.04486895 RMS(Int)= 0.01818165 Iteration 2 RMS(Cart)= 0.01104791 RMS(Int)= 0.00207786 Iteration 3 RMS(Cart)= 0.00057857 RMS(Int)= 0.00188026 Iteration 4 RMS(Cart)= 0.00000087 RMS(Int)= 0.00188026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.34892 0.00007 0.00000 -0.01528 -0.01360 5.33532 R2 5.34372 0.00007 0.00000 -0.01498 -0.01345 5.33027 R3 6.04152 0.00021 0.00000 0.02133 0.02139 6.06291 R4 6.11142 0.00028 0.00000 0.04050 0.04061 6.15203 R5 4.53999 -0.00001 0.00000 -0.02627 -0.02627 4.51372 R6 5.52968 0.00011 0.00000 -0.01551 -0.00913 5.52055 R7 5.55856 0.00010 0.00000 -0.01743 -0.01110 5.54746 R8 7.33748 0.00194 0.00000 0.56092 0.54832 7.88580 R9 5.30449 0.00032 0.00000 0.02184 0.02255 5.32703 R10 5.36590 -0.00006 0.00000 0.00007 0.00584 5.37174 R11 5.48846 -0.00007 0.00000 -0.00104 -0.00009 5.48837 R12 5.44868 0.00013 0.00000 0.02281 0.02127 5.46995 R13 5.37641 0.00004 0.00000 0.00335 0.00143 5.37784 R14 5.35762 -0.00007 0.00000 -0.00042 0.00519 5.36281 R15 5.49634 -0.00005 0.00000 0.00050 0.00188 5.49822 R16 5.44487 0.00013 0.00000 0.02362 0.02173 5.46660 R17 5.37555 0.00003 0.00000 0.00103 -0.00042 5.37513 R18 5.50617 0.00016 0.00000 0.02141 0.01971 5.52588 R19 5.50888 0.00016 0.00000 0.01985 0.01798 5.52686 R20 5.29006 0.00021 0.00000 0.02864 0.02513 5.31519 R21 5.37157 -0.00002 0.00000 -0.00380 -0.00228 5.36929 R22 5.36772 -0.00002 0.00000 -0.00451 -0.00295 5.36478 R23 5.29756 0.00016 0.00000 0.02332 0.02212 5.31968 R24 5.45957 -0.00001 0.00000 -0.01407 -0.01412 5.44545 R25 5.45977 0.00000 0.00000 -0.01216 -0.01241 5.44735 R26 2.56853 0.00008 0.00000 0.00042 0.00042 2.56895 R27 2.56846 0.00011 0.00000 0.00049 0.00049 2.56895 R28 2.65573 0.00010 0.00000 0.00000 0.00000 2.65573 R29 2.05224 0.00001 0.00000 -0.00013 -0.00013 2.05211 R30 2.65573 0.00010 0.00000 0.00001 0.00001 2.65573 R31 2.05223 0.00002 0.00000 -0.00011 -0.00011 2.05211 R32 2.66032 0.00010 0.00000 0.00015 0.00015 2.66046 R33 2.05147 0.00000 0.00000 -0.00004 -0.00004 2.05142 R34 2.66038 0.00007 0.00000 0.00008 0.00008 2.66047 R35 2.05147 0.00000 0.00000 -0.00004 -0.00004 2.05143 R36 2.05335 0.00000 0.00000 -0.00002 -0.00002 2.05333 A1 1.43189 -0.00003 0.00000 -0.00056 -0.00092 1.43097 A2 2.56293 0.00007 0.00000 0.01693 0.01427 2.57720 A3 1.44257 -0.00002 0.00000 0.00162 0.00122 1.44379 A4 2.57900 0.00009 0.00000 0.02122 0.01910 2.59810 A5 2.20874 -0.00016 0.00000 -0.04528 -0.04446 2.16429 A6 2.19383 -0.00017 0.00000 -0.04734 -0.04657 2.14726 A7 1.22742 -0.00044 0.00000 -0.11259 -0.11700 1.11043 A8 1.47247 -0.00009 0.00000 -0.01613 -0.01628 1.45619 A9 2.40972 0.00046 0.00000 0.12308 0.12319 2.53291 A10 2.06785 0.00006 0.00000 0.00781 0.00502 2.07288 A11 1.88189 0.00017 0.00000 0.04014 0.03880 1.92069 A12 1.86327 0.00041 0.00000 0.11857 0.12033 1.98360 A13 1.86890 0.00010 0.00000 0.02751 0.02693 1.89582 A14 2.40874 0.00046 0.00000 0.12409 0.12433 2.53308 A15 2.06359 0.00006 0.00000 0.00869 0.00621 2.06980 A16 1.87420 0.00016 0.00000 0.03762 0.03638 1.91058 A17 1.86557 0.00042 0.00000 0.11956 0.12135 1.98692 A18 1.87710 0.00010 0.00000 0.02926 0.02850 1.90560 A19 1.84268 -0.00022 0.00000 -0.07113 -0.06863 1.77405 A20 1.85075 -0.00022 0.00000 -0.07069 -0.06814 1.78260 A21 1.27577 -0.00041 0.00000 -0.12283 -0.12656 1.14921 A22 1.65715 -0.00017 0.00000 -0.04784 -0.05074 1.60642 A23 1.64941 -0.00018 0.00000 -0.04947 -0.05228 1.59713 A24 2.16374 -0.00001 0.00000 -0.01170 -0.01512 2.14863 A25 2.11893 0.00000 0.00000 -0.00113 -0.00194 2.11700 A26 1.67659 -0.00018 0.00000 -0.05028 -0.05190 1.62469 A27 1.86597 0.00014 0.00000 0.04081 0.04066 1.90664 A28 1.58336 0.00001 0.00000 0.00251 0.00270 1.58607 A29 2.15338 -0.00002 0.00000 -0.01342 -0.01668 2.13669 A30 2.11974 0.00000 0.00000 -0.00072 -0.00142 2.11832 A31 1.66484 -0.00019 0.00000 -0.05181 -0.05342 1.61142 A32 1.85569 0.00014 0.00000 0.03886 0.03872 1.89441 A33 1.55962 -0.00002 0.00000 -0.00351 -0.00327 1.55634 A34 1.95955 -0.00010 0.00000 -0.02648 -0.02754 1.93202 A35 2.14555 0.00003 0.00000 0.00978 0.00939 2.15494 A36 1.67535 -0.00018 0.00000 -0.05047 -0.05211 1.62325 A37 1.58268 0.00002 0.00000 0.00364 0.00339 1.58608 A38 1.88843 0.00011 0.00000 0.03475 0.03375 1.92218 A39 1.94763 -0.00011 0.00000 -0.02993 -0.03110 1.91654 A40 2.12308 0.00001 0.00000 0.00288 0.00249 2.12557 A41 1.66636 -0.00019 0.00000 -0.05236 -0.05390 1.61246 A42 1.55752 -0.00001 0.00000 -0.00265 -0.00283 1.55468 A43 1.87733 0.00010 0.00000 0.03236 0.03134 1.90868 A44 2.14040 0.00004 0.00000 0.00892 0.00748 2.14788 A45 2.13662 0.00004 0.00000 0.00762 0.00607 2.14269 A46 1.27185 -0.00044 0.00000 -0.12298 -0.12486 1.14699 A47 1.64835 -0.00014 0.00000 -0.03997 -0.04221 1.60614 A48 1.65652 -0.00013 0.00000 -0.03774 -0.04018 1.61634 A49 2.10369 0.00001 0.00000 0.00062 0.00062 2.10431 A50 2.10469 0.00000 0.00000 -0.00069 -0.00069 2.10399 A51 2.07238 -0.00001 0.00000 0.00032 0.00032 2.07270 A52 2.13584 0.00000 0.00000 -0.00034 -0.00034 2.13551 A53 2.03067 0.00000 0.00000 0.00018 0.00018 2.03085 A54 2.11667 0.00000 0.00000 0.00016 0.00016 2.11683 A55 2.13584 0.00000 0.00000 -0.00033 -0.00033 2.13551 A56 2.03070 0.00000 0.00000 0.00014 0.00014 2.03084 A57 2.11664 0.00000 0.00000 0.00020 0.00020 2.11683 A58 2.07363 0.00000 0.00000 0.00016 0.00016 2.07378 A59 2.09216 0.00000 0.00000 -0.00021 -0.00021 2.09195 A60 2.11740 0.00000 0.00000 0.00005 0.00005 2.11745 A61 2.07363 0.00000 0.00000 0.00015 0.00015 2.07378 A62 2.09217 0.00000 0.00000 -0.00020 -0.00020 2.09197 A63 2.11739 0.00000 0.00000 0.00005 0.00005 2.11744 A64 2.07504 0.00000 0.00000 0.00005 0.00005 2.07509 A65 2.10407 0.00000 0.00000 -0.00002 -0.00002 2.10405 A66 2.10407 0.00000 0.00000 -0.00003 -0.00003 2.10404 D1 -0.37390 0.00025 0.00000 0.06653 0.06615 -0.30775 D2 0.86231 0.00022 0.00000 0.05850 0.05796 0.92027 D3 2.28451 -0.00015 0.00000 -0.03540 -0.03602 2.24849 D4 -2.76247 -0.00018 0.00000 -0.04343 -0.04421 -2.80668 D5 0.38225 -0.00024 0.00000 -0.06345 -0.06307 0.31917 D6 -0.84651 -0.00020 0.00000 -0.05481 -0.05429 -0.90080 D7 -2.30499 0.00014 0.00000 0.03404 0.03505 -2.26994 D8 2.74943 0.00018 0.00000 0.04268 0.04383 2.79327 D9 -0.60082 0.00013 0.00000 0.03965 0.04112 -0.55971 D10 0.56234 0.00007 0.00000 0.02637 0.02647 0.58881 D11 2.86261 0.00031 0.00000 0.08460 0.08379 2.94640 D12 -2.25741 0.00025 0.00000 0.07132 0.06915 -2.18827 D13 0.58514 -0.00014 0.00000 -0.04331 -0.04459 0.54055 D14 -0.56796 -0.00008 0.00000 -0.02839 -0.02841 -0.59637 D15 -2.84885 -0.00030 0.00000 -0.08302 -0.08182 -2.93067 D16 2.28124 -0.00023 0.00000 -0.06810 -0.06565 2.21559 D17 2.69717 0.00035 0.00000 0.09060 0.09098 2.78815 D18 -0.36870 0.00036 0.00000 0.08668 0.08707 -0.28163 D19 0.38174 -0.00035 0.00000 -0.08261 -0.08318 0.29856 D20 -2.68412 -0.00034 0.00000 -0.08653 -0.08710 -2.77122 D21 -1.05433 -0.00009 0.00000 -0.02165 -0.01988 -1.07421 D22 2.16299 -0.00008 0.00000 -0.02557 -0.02380 2.13920 D23 -2.19418 0.00007 0.00000 0.02264 0.02105 -2.17313 D24 1.02314 0.00008 0.00000 0.01872 0.01713 1.04027 D25 -0.25833 0.00032 0.00000 0.10192 0.10460 -0.15372 D26 1.03152 0.00047 0.00000 0.13513 0.13343 1.16495 D27 0.26501 -0.00031 0.00000 -0.09919 -0.10153 0.16348 D28 -1.01846 -0.00046 0.00000 -0.13149 -0.12979 -1.14824 D29 0.52522 -0.00003 0.00000 -0.01120 -0.00941 0.51581 D30 -0.51995 0.00003 0.00000 0.01001 0.00832 -0.51163 D31 0.60162 0.00003 0.00000 0.00641 0.00567 0.60729 D32 -0.62460 -0.00005 0.00000 -0.01058 -0.00986 -0.63447 D33 -1.19661 -0.00025 0.00000 -0.07548 -0.07874 -1.27535 D34 -0.19493 -0.00032 0.00000 -0.09434 -0.09663 -0.29156 D35 -0.08380 -0.00015 0.00000 -0.04928 -0.05015 -0.13395 D36 0.91787 -0.00023 0.00000 -0.06814 -0.06804 0.84983 D37 1.22051 -0.00038 0.00000 -0.11568 -0.12057 1.09994 D38 0.20746 -0.00023 0.00000 -0.07677 -0.08215 0.12531 D39 0.15405 -0.00045 0.00000 -0.12254 -0.12349 0.03056 D40 -0.85900 -0.00030 0.00000 -0.08364 -0.08507 -0.94407 D41 -1.90085 -0.00035 0.00000 -0.09544 -0.09635 -1.99720 D42 -0.79066 -0.00042 0.00000 -0.11649 -0.11669 -0.90735 D43 -0.26697 0.00033 0.00000 0.09920 0.10232 -0.16466 D44 0.84321 0.00026 0.00000 0.07816 0.08198 0.92519 D45 0.08362 0.00015 0.00000 0.04920 0.05016 0.13378 D46 -0.91255 0.00019 0.00000 0.06141 0.06198 -0.85057 D47 1.20111 0.00030 0.00000 0.08241 0.08308 1.28419 D48 0.20494 0.00034 0.00000 0.09462 0.09490 0.29984 D49 1.19626 0.00024 0.00000 0.07408 0.07704 1.27329 D50 0.19380 0.00032 0.00000 0.09191 0.09384 0.28764 D51 0.08387 0.00015 0.00000 0.04941 0.05035 0.13422 D52 -0.91858 0.00023 0.00000 0.06724 0.06715 -0.85143 D53 -1.23063 0.00036 0.00000 0.11060 0.11512 -1.11551 D54 -0.22086 0.00021 0.00000 0.07155 0.07667 -0.14419 D55 -0.15946 0.00045 0.00000 0.12164 0.12273 -0.03673 D56 0.85030 0.00030 0.00000 0.08259 0.08429 0.93459 D57 1.90491 0.00035 0.00000 0.09677 0.09760 2.00251 D58 0.76644 0.00040 0.00000 0.11130 0.11167 0.87811 D59 0.28106 -0.00032 0.00000 -0.09526 -0.09840 0.18266 D60 -0.85741 -0.00027 0.00000 -0.08073 -0.08433 -0.94174 D61 -0.08381 -0.00015 0.00000 -0.04937 -0.05039 -0.13420 D62 0.90969 -0.00021 0.00000 -0.06430 -0.06510 0.84459 D63 -1.20387 -0.00031 0.00000 -0.08371 -0.08460 -1.28847 D64 -0.21038 -0.00036 0.00000 -0.09864 -0.09931 -0.30968 D65 -1.64016 -0.00010 0.00000 -0.01641 -0.01786 -1.65801 D66 -0.31485 0.00005 0.00000 0.01977 0.01755 -0.29730 D67 -0.79294 -0.00036 0.00000 -0.10045 -0.09979 -0.89273 D68 0.53237 -0.00022 0.00000 -0.06427 -0.06438 0.46798 D69 1.62546 0.00010 0.00000 0.01563 0.01699 1.64245 D70 0.32307 -0.00003 0.00000 -0.01441 -0.01227 0.31080 D71 0.78285 0.00036 0.00000 0.09905 0.09842 0.88127 D72 -0.51955 0.00023 0.00000 0.06901 0.06916 -0.45039 D73 0.00539 0.00000 0.00000 0.00082 0.00062 0.00601 D74 1.05127 0.00005 0.00000 0.00939 0.00794 1.05922 D75 -1.04385 -0.00004 0.00000 -0.00721 -0.00594 -1.04979 D76 0.00203 0.00000 0.00000 0.00136 0.00138 0.00341 D77 -1.05182 0.00002 0.00000 0.00555 0.00573 -1.04610 D78 -0.01988 -0.00002 0.00000 -0.00645 -0.00655 -0.02643 D79 -0.00206 0.00000 0.00000 -0.00136 -0.00138 -0.00344 D80 1.02989 -0.00005 0.00000 -0.01336 -0.01366 1.01622 D81 1.04035 -0.00004 0.00000 -0.01041 -0.01082 1.02952 D82 0.00102 -0.00001 0.00000 -0.00184 -0.00208 -0.00106 D83 -0.00206 0.00000 0.00000 -0.00136 -0.00138 -0.00344 D84 -1.04139 0.00003 0.00000 0.00720 0.00736 -1.03403 D85 0.00696 0.00000 0.00000 0.00103 0.00082 0.00778 D86 1.06678 -0.00001 0.00000 0.00196 0.00141 1.06819 D87 -1.05779 0.00002 0.00000 0.00042 0.00080 -1.05699 D88 0.00203 0.00000 0.00000 0.00136 0.00138 0.00341 D89 -1.57707 -0.00015 0.00000 -0.04118 -0.03965 -1.61672 D90 -0.53322 -0.00028 0.00000 -0.07909 -0.07831 -0.61153 D91 -0.52737 -0.00010 0.00000 -0.02775 -0.02647 -0.55384 D92 0.51648 -0.00022 0.00000 -0.06566 -0.06512 0.45136 D93 1.59275 0.00017 0.00000 0.04511 0.04349 1.63625 D94 0.53444 0.00028 0.00000 0.08051 0.07956 0.61399 D95 0.55759 0.00013 0.00000 0.03662 0.03550 0.59309 D96 -0.50072 0.00025 0.00000 0.07202 0.07156 -0.42916 D97 -3.06707 0.00001 0.00000 -0.00386 -0.00386 -3.07092 D98 0.07128 0.00002 0.00000 -0.00303 -0.00304 0.06825 D99 0.00018 0.00000 0.00000 -0.00005 -0.00005 0.00013 D100 3.13853 0.00001 0.00000 0.00077 0.00077 3.13930 D101 3.06702 -0.00001 0.00000 0.00392 0.00392 3.07094 D102 -0.07132 -0.00002 0.00000 0.00314 0.00314 -0.06819 D103 -0.00018 0.00000 0.00000 0.00006 0.00006 -0.00012 D104 -3.13853 -0.00001 0.00000 -0.00072 -0.00072 -3.13925 D105 -0.00022 0.00000 0.00000 0.00011 0.00011 -0.00010 D106 3.14106 0.00000 0.00000 0.00022 0.00022 3.14128 D107 -3.13841 -0.00001 0.00000 -0.00075 -0.00075 -3.13916 D108 0.00287 -0.00001 0.00000 -0.00065 -0.00065 0.00222 D109 0.00023 0.00000 0.00000 -0.00013 -0.00013 0.00010 D110 -3.14106 0.00000 0.00000 -0.00022 -0.00022 -3.14128 D111 3.13841 0.00001 0.00000 0.00069 0.00069 3.13910 D112 -0.00288 0.00001 0.00000 0.00060 0.00060 -0.00227 D113 0.00025 0.00000 0.00000 -0.00018 -0.00018 0.00008 D114 3.14086 0.00000 0.00000 0.00002 0.00002 3.14088 D115 -3.14102 0.00000 0.00000 -0.00028 -0.00028 -3.14130 D116 -0.00042 0.00000 0.00000 -0.00008 -0.00008 -0.00050 D117 -0.00026 0.00000 0.00000 0.00019 0.00019 -0.00007 D118 -3.14086 0.00000 0.00000 -0.00001 -0.00001 -3.14087 D119 3.14102 0.00000 0.00000 0.00028 0.00028 3.14130 D120 0.00042 0.00000 0.00000 0.00008 0.00008 0.00050 Item Value Threshold Converged? Maximum Force 0.001940 0.000002 NO RMS Force 0.000229 0.000001 NO Maximum Displacement 0.435899 0.000006 NO RMS Displacement 0.053896 0.000004 NO Predicted change in Energy=-3.055583D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Sep 20 07:55:10 2008, MaxMem= 1009254400 cpu: 2.2 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -0.025939 -0.633360 0.121117 2 47 0 0.020573 1.001466 7.117730 3 47 0 1.548246 -0.074957 4.872330 4 47 0 -1.539105 -0.078957 4.877691 5 47 0 0.003157 -2.459422 4.786260 6 47 0 1.395932 -1.556377 2.378884 7 47 0 -1.416660 -1.576958 2.386429 8 47 0 -1.396583 1.261063 2.317938 9 47 0 1.418373 1.284232 2.320017 10 47 0 -0.000280 2.298786 4.615137 11 7 0 -0.011195 -0.168248 -2.221674 12 6 0 -1.176476 -0.078098 -2.915970 13 6 0 1.163179 -0.071661 -2.899592 14 6 0 -1.209778 0.111048 -4.308138 15 1 0 -2.090862 -0.162606 -2.336316 16 6 0 1.214932 0.117723 -4.291163 17 1 0 2.069807 -0.151209 -2.307187 18 6 0 0.007275 0.210858 -5.008768 19 1 0 -2.163765 0.177131 -4.821944 20 1 0 2.175638 0.189077 -4.791574 21 1 0 0.014415 0.356595 -6.085503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 7.185222 0.000000 3 Ag 5.036258 2.921351 0.000000 4 Ag 5.022154 2.935590 3.087358 0.000000 5 Ag 5.009881 4.172984 2.842600 2.837876 0.000000 6 Ag 2.823329 5.557953 2.904321 4.128105 2.924171 7 Ag 2.820660 5.576658 4.150467 2.909533 2.924691 8 Ag 3.208352 5.011360 4.120908 2.892801 4.679091 9 Ag 3.255512 5.005182 2.894574 4.140852 4.701078 10 Ag 5.366037 2.818945 2.845829 2.844395 4.761285 11 N 2.388559 9.412423 7.263983 7.262469 7.372979 12 C 3.294837 10.162358 8.251166 7.802093 8.147797 13 C 3.294569 10.139225 7.781456 8.233378 8.131382 14 C 4.644773 11.526364 9.587611 9.193694 9.528201 15 H 3.244148 9.756649 8.075603 7.235560 7.771189 16 C 4.644577 11.505230 9.171577 9.575556 9.513658 17 H 3.243653 9.713758 7.198841 8.040643 7.740536 18 C 5.198992 12.152250 10.004617 10.010861 10.152487 19 H 5.446196 12.165800 10.383714 9.723101 10.196301 20 H 5.445904 12.129955 9.687847 10.361749 10.171978 21 H 6.285203 13.218974 11.073075 11.081279 11.230553 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.812678 0.000000 8 Ag 3.967344 2.838918 0.000000 9 Ag 2.841308 4.028428 2.815052 0.000000 10 Ag 4.670388 4.689847 2.881606 2.882615 0.000000 11 N 5.007198 5.019402 4.956844 4.977984 7.268311 12 C 6.069437 5.515406 5.406995 6.000396 7.984396 13 C 5.488247 6.071532 5.962478 5.398878 7.965161 14 C 7.367923 6.907198 6.727727 7.226063 9.266818 15 H 6.027722 4.975867 4.916394 6.007455 7.664964 16 C 6.879309 7.374784 7.197739 6.716385 9.249645 17 H 4.938407 6.018160 5.949971 4.888341 7.629306 18 C 7.721974 7.740336 7.533549 7.540187 9.847793 19 H 8.217568 7.456248 7.262327 8.066288 9.911639 20 H 7.420917 8.218711 8.028392 7.235160 9.882899 21 H 8.787144 8.806829 8.568944 8.572303 10.875478 11 12 13 14 15 11 N 0.000000 12 C 1.359431 0.000000 13 C 1.359432 2.339720 0.000000 14 C 2.422383 1.405353 2.765557 0.000000 15 H 2.082832 1.085930 3.303684 2.176988 0.000000 16 C 2.422386 2.765561 1.405352 2.424778 3.850751 17 H 2.082828 3.303682 1.085931 3.850748 4.160787 18 C 2.812820 2.421686 2.421684 1.407857 3.418136 19 H 3.393266 2.161624 3.850440 1.085567 2.509798 20 H 3.393274 3.850446 2.161633 3.420648 4.935078 21 H 3.899397 3.413666 3.413663 2.172088 4.331070 16 17 18 19 20 16 C 0.000000 17 H 2.176992 0.000000 18 C 1.407859 3.418138 0.000000 19 H 3.420650 4.935073 2.179324 0.000000 20 H 1.085569 2.509815 2.179322 4.339525 0.000000 21 H 2.172087 4.331071 1.086577 2.524531 2.524520 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag10N Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.1394584 0.0545331 0.0505016 Leave Link 202 at Sat Sep 20 07:55:21 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3255.7010884522 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Sep 20 07:55:32 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6709 LenP2D= 27541. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 5 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1754 NPtTot= 721320 NUsed= 733683 NTot= 733715 NSgBfM= 304 304 304 304. Leave Link 302 at Sat Sep 20 07:56:00 2008, MaxMem= 1009254400 cpu: 66.0 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Sep 20 07:56:11 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 13362.7953662622 Leave Link 401 at Sat Sep 20 07:56:39 2008, MaxMem= 1009254400 cpu: 67.5 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 733682 words used for storage of precomputed grid. IEnd= 1077480 IEndB= 1077480 NGot=1009254400 MDV=1008286281 LenX=1008286281 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.30033909831 DIIS: error= 4.62D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.30033909831 IErMin= 1 ErrMin= 4.62D-03 ErrMax= 4.62D-03 EMaxC= 1.00D-01 BMatC= 1.80D-03 BMatP= 1.80D-03 IDIUse=3 WtCom= 9.54D-01 WtEn= 4.62D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.115 Goal= None Shift= 0.000 GapD= 0.115 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=8.45D-04 MaxDP=3.17D-02 OVMax= 2.92D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 8.45D-04 CP: 1.00D+00 E= -1706.30512755882 Delta-E= -0.004788460511 Rises=F Damp=F DIIS: error= 4.63D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.30512755882 IErMin= 2 ErrMin= 4.63D-04 ErrMax= 4.63D-04 EMaxC= 1.00D-01 BMatC= 1.09D-04 BMatP= 1.80D-03 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.63D-03 Coeff-Com: 0.348D-01 0.965D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.346D-01 0.965D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=2.38D-04 MaxDP=8.93D-03 DE=-4.79D-03 OVMax= 1.16D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 2.38D-04 CP: 1.00D+00 1.00D+00 E= -1706.30506525352 Delta-E= 0.000062305300 Rises=F Damp=F DIIS: error= 7.98D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1706.30512755882 IErMin= 2 ErrMin= 4.63D-04 ErrMax= 7.98D-04 EMaxC= 1.00D-01 BMatC= 1.65D-04 BMatP= 1.09D-04 IDIUse=3 WtCom= 2.61D-01 WtEn= 7.39D-01 Coeff-Com: -0.281D-01 0.571D+00 0.457D+00 Coeff-En: 0.000D+00 0.565D+00 0.435D+00 Coeff: -0.736D-02 0.566D+00 0.441D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.40D-04 MaxDP=7.75D-03 DE= 6.23D-05 OVMax= 1.02D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 8.25D-05 CP: 1.00D+00 1.04D+00 5.40D-01 E= -1706.30531530547 Delta-E= -0.000250051951 Rises=F Damp=F DIIS: error= 4.30D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.30531530547 IErMin= 4 ErrMin= 4.30D-04 ErrMax= 4.30D-04 EMaxC= 1.00D-01 BMatC= 2.51D-05 BMatP= 1.09D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.30D-03 Coeff-Com: -0.220D-01 0.303D+00 0.310D+00 0.409D+00 Coeff-En: 0.000D+00 0.000D+00 0.118D+00 0.882D+00 Coeff: -0.219D-01 0.302D+00 0.309D+00 0.411D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=4.58D-05 MaxDP=1.63D-03 DE=-2.50D-04 OVMax= 3.99D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 2.82D-05 CP: 1.00D+00 1.04D+00 5.82D-01 5.81D-01 E= -1706.30535884716 Delta-E= -0.000043541689 Rises=F Damp=F DIIS: error= 6.22D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.30535884716 IErMin= 5 ErrMin= 6.22D-05 ErrMax= 6.22D-05 EMaxC= 1.00D-01 BMatC= 1.74D-06 BMatP= 2.51D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.823D-02 0.840D-01 0.111D+00 0.231D+00 0.582D+00 Coeff: -0.823D-02 0.840D-01 0.111D+00 0.231D+00 0.582D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.37D-05 MaxDP=5.72D-04 DE=-4.35D-05 OVMax= 1.18D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 1.09D-05 CP: 1.00D+00 1.04D+00 5.82D-01 6.23D-01 7.37D-01 E= -1706.30536124595 Delta-E= -0.000002398792 Rises=F Damp=F DIIS: error= 3.78D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.30536124595 IErMin= 6 ErrMin= 3.78D-05 ErrMax= 3.78D-05 EMaxC= 1.00D-01 BMatC= 3.73D-07 BMatP= 1.74D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.464D-03-0.108D-01 0.475D-02 0.586D-01 0.359D+00 0.589D+00 Coeff: -0.464D-03-0.108D-01 0.475D-02 0.586D-01 0.359D+00 0.589D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=5.47D-06 MaxDP=3.03D-04 DE=-2.40D-06 OVMax= 7.69D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 3.69D-06 CP: 1.00D+00 1.04D+00 5.88D-01 6.35D-01 8.32D-01 CP: 7.79D-01 E= -1706.30536175879 Delta-E= -0.000000512838 Rises=F Damp=F DIIS: error= 1.59D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.30536175879 IErMin= 7 ErrMin= 1.59D-05 ErrMax= 1.59D-05 EMaxC= 1.00D-01 BMatC= 4.23D-08 BMatP= 3.73D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.457D-03-0.144D-01-0.766D-02 0.165D-01 0.165D+00 0.357D+00 Coeff-Com: 0.483D+00 Coeff: 0.457D-03-0.144D-01-0.766D-02 0.165D-01 0.165D+00 0.357D+00 Coeff: 0.483D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=2.37D-06 MaxDP=9.37D-05 DE=-5.13D-07 OVMax= 2.93D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.90D-06 CP: 1.00D+00 1.04D+00 5.88D-01 6.44D-01 8.47D-01 CP: 8.32D-01 7.55D-01 E= -1706.30536182712 Delta-E= -0.000000068334 Rises=F Damp=F DIIS: error= 7.14D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1706.30536182712 IErMin= 8 ErrMin= 7.14D-06 ErrMax= 7.14D-06 EMaxC= 1.00D-01 BMatC= 1.24D-08 BMatP= 4.23D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.512D-03-0.952D-02-0.797D-02-0.137D-02 0.504D-01 0.150D+00 Coeff-Com: 0.355D+00 0.463D+00 Coeff: 0.512D-03-0.952D-02-0.797D-02-0.137D-02 0.504D-01 0.150D+00 Coeff: 0.355D+00 0.463D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.14D-06 MaxDP=2.47D-05 DE=-6.83D-08 OVMax= 1.49D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 7.78D-07 CP: 1.00D+00 1.04D+00 5.89D-01 6.49D-01 8.57D-01 CP: 8.33D-01 8.78D-01 7.51D-01 E= -1706.30536185082 Delta-E= -0.000000023699 Rises=F Damp=F DIIS: error= 1.74D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1706.30536185082 IErMin= 9 ErrMin= 1.74D-06 ErrMax= 1.74D-06 EMaxC= 1.00D-01 BMatC= 9.40D-10 BMatP= 1.24D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.170D-03-0.182D-02-0.239D-02-0.541D-02-0.990D-02-0.300D-02 Coeff-Com: 0.722D-01 0.223D+00 0.727D+00 Coeff: 0.170D-03-0.182D-02-0.239D-02-0.541D-02-0.990D-02-0.300D-02 Coeff: 0.722D-01 0.223D+00 0.727D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=5.08D-07 MaxDP=1.18D-05 DE=-2.37D-08 OVMax= 9.21D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 2.89D-07 CP: 1.00D+00 1.04D+00 5.89D-01 6.50D-01 8.63D-01 CP: 8.51D-01 9.22D-01 8.96D-01 1.02D+00 E= -1706.30536184737 Delta-E= 0.000000003455 Rises=F Damp=F DIIS: error= 6.13D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -1706.30536185082 IErMin=10 ErrMin= 6.13D-07 ErrMax= 6.13D-07 EMaxC= 1.00D-01 BMatC= 2.85D-10 BMatP= 9.40D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.126D-04 0.524D-03 0.383D-04-0.264D-02-0.103D-01-0.212D-01 Coeff-Com: -0.217D-01 0.382D-01 0.427D+00 0.590D+00 Coeff: 0.126D-04 0.524D-03 0.383D-04-0.264D-02-0.103D-01-0.212D-01 Coeff: -0.217D-01 0.382D-01 0.427D+00 0.590D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=2.00D-07 MaxDP=5.81D-06 DE= 3.46D-09 OVMax= 3.51D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.09D-07 CP: 1.00D+00 1.04D+00 5.89D-01 6.49D-01 8.65D-01 CP: 8.54D-01 9.52D-01 8.97D-01 1.12D+00 7.62D-01 E= -1706.30536184799 Delta-E= -0.000000000621 Rises=F Damp=F DIIS: error= 3.24D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin= 9 EnMin= -1706.30536185082 IErMin=11 ErrMin= 3.24D-07 ErrMax= 3.24D-07 EMaxC= 1.00D-01 BMatC= 3.17D-11 BMatP= 2.85D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.225D-04 0.637D-03 0.413D-03-0.643D-03-0.512D-02-0.129D-01 Coeff-Com: -0.264D-01-0.906D-02 0.121D+00 0.306D+00 0.626D+00 Coeff: -0.225D-04 0.637D-03 0.413D-03-0.643D-03-0.512D-02-0.129D-01 Coeff: -0.264D-01-0.906D-02 0.121D+00 0.306D+00 0.626D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=8.96D-08 MaxDP=2.12D-06 DE=-6.21D-10 OVMax= 1.35D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 4.06D-08 CP: 1.00D+00 1.04D+00 5.89D-01 6.50D-01 8.65D-01 CP: 8.57D-01 9.53D-01 9.25D-01 1.15D+00 8.41D-01 CP: 8.62D-01 E= -1706.30536185424 Delta-E= -0.000000006256 Rises=F Damp=F DIIS: error= 1.96D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1706.30536185424 IErMin=12 ErrMin= 1.96D-07 ErrMax= 1.96D-07 EMaxC= 1.00D-01 BMatC= 7.46D-12 BMatP= 3.17D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.154D-04 0.328D-03 0.249D-03-0.571D-04-0.159D-02-0.489D-02 Coeff-Com: -0.136D-01-0.106D-01 0.230D-01 0.121D+00 0.397D+00 0.489D+00 Coeff: -0.154D-04 0.328D-03 0.249D-03-0.571D-04-0.159D-02-0.489D-02 Coeff: -0.136D-01-0.106D-01 0.230D-01 0.121D+00 0.397D+00 0.489D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=2.78D-08 MaxDP=1.31D-06 DE=-6.26D-09 OVMax= 3.72D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.83D-08 CP: 1.00D+00 1.04D+00 5.89D-01 6.50D-01 8.65D-01 CP: 8.56D-01 9.56D-01 9.26D-01 1.16D+00 8.43D-01 CP: 9.10D-01 9.31D-01 E= -1706.30536184916 Delta-E= 0.000000005082 Rises=F Damp=F DIIS: error= 6.33D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -1706.30536185424 IErMin=13 ErrMin= 6.33D-08 ErrMax= 6.33D-08 EMaxC= 1.00D-01 BMatC= 5.57D-13 BMatP= 7.46D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.316D-05 0.385D-04 0.408D-04 0.682D-04 0.149D-03-0.460D-04 Coeff-Com: -0.129D-02-0.344D-02-0.131D-01-0.273D-02 0.495D-01 0.219D+00 Coeff-Com: 0.752D+00 Coeff: -0.316D-05 0.385D-04 0.408D-04 0.682D-04 0.149D-03-0.460D-04 Coeff: -0.129D-02-0.344D-02-0.131D-01-0.273D-02 0.495D-01 0.219D+00 Coeff: 0.752D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.22D-08 MaxDP=4.15D-07 DE= 5.08D-09 OVMax= 2.01D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 6.69D-09 CP: 1.00D+00 1.04D+00 5.89D-01 6.50D-01 8.65D-01 CP: 8.56D-01 9.57D-01 9.28D-01 1.16D+00 8.50D-01 CP: 9.68D-01 9.99D-01 1.02D+00 E= -1706.30536184689 Delta-E= 0.000000002274 Rises=F Damp=F DIIS: error= 2.18D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=12 EnMin= -1706.30536185424 IErMin=14 ErrMin= 2.18D-08 ErrMax= 2.18D-08 EMaxC= 1.00D-01 BMatC= 1.98D-13 BMatP= 5.57D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.440D-06-0.275D-04-0.136D-04 0.409D-04 0.287D-03 0.661D-03 Coeff-Com: 0.144D-02-0.150D-03-0.106D-01-0.196D-01-0.365D-01 0.565D-01 Coeff-Com: 0.467D+00 0.541D+00 Coeff: 0.440D-06-0.275D-04-0.136D-04 0.409D-04 0.287D-03 0.661D-03 Coeff: 0.144D-02-0.150D-03-0.106D-01-0.196D-01-0.365D-01 0.565D-01 Coeff: 0.467D+00 0.541D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=4.75D-09 MaxDP=1.46D-07 DE= 2.27D-09 OVMax= 7.48D-07 Cycle 15 Pass 1 IDiag 1: RMSU= 2.53D-09 CP: 1.00D+00 1.04D+00 5.89D-01 6.50D-01 8.65D-01 CP: 8.56D-01 9.58D-01 9.28D-01 1.16D+00 8.57D-01 CP: 9.69D-01 1.04D+00 1.06D+00 7.97D-01 E= -1706.30536185367 Delta-E= -0.000000006782 Rises=F Damp=F DIIS: error= 5.63D-09 at cycle 15 NSaved= 15. NSaved=15 IEnMin=12 EnMin= -1706.30536185424 IErMin=15 ErrMin= 5.63D-09 ErrMax= 5.63D-09 EMaxC= 1.00D-01 BMatC= 1.03D-14 BMatP= 1.98D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.454D-06-0.140D-04-0.901D-05 0.683D-05 0.935D-04 0.272D-03 Coeff-Com: 0.704D-03 0.370D-03-0.270D-02-0.708D-02-0.178D-01 0.179D-02 Coeff-Com: 0.115D+00 0.240D+00 0.669D+00 Coeff: 0.454D-06-0.140D-04-0.901D-05 0.683D-05 0.935D-04 0.272D-03 Coeff: 0.704D-03 0.370D-03-0.270D-02-0.708D-02-0.178D-01 0.179D-02 Coeff: 0.115D+00 0.240D+00 0.669D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.35D-09 MaxDP=3.53D-08 DE=-6.78D-09 OVMax= 1.85D-07 SCF Done: E(RB+HF-LYP) = -1706.30536185 A.U. after 15 cycles Convg = 0.1351D-08 -V/T = 3.1694 S**2 = 0.0000 KE= 7.865203075633D+02 PE=-1.022100586809D+04 EE= 4.472479110220D+03 Leave Link 502 at Sat Sep 20 08:10:31 2008, MaxMem= 1009254400 cpu: 3269.2 (Enter /share/apps//g03/l801.exe) Range of M.O.s used for correlation: 1 284 NBasis= 284 NAE= 116 NBE= 116 NFC= 0 NFV= 0 NROrb= 284 NOA= 116 NOB= 116 NVA= 168 NVB= 168 **** Warning!!: The smallest alpha delta epsilon is 0.58613874D-01 Leave Link 801 at Sat Sep 20 08:10:42 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l1101.exe) Using compressed storage, NAtomX= 21. Will process 22 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6709 LenP2D= 27541. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Sat Sep 20 08:11:19 2008, MaxMem= 1009254400 cpu: 104.1 (Enter /share/apps//g03/l1102.exe) Use density number 0. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sat Sep 20 08:11:30 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 21. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 1009254230. G2DrvN: will do 22 centers at a time, making 1 passes doing MaxLOS=2. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Sat Sep 20 08:46:01 2008, MaxMem= 1009254400 cpu: 8217.1 (Enter /share/apps//g03/l1002.exe) Minotr: Closed-shell wavefunction. DoAtom=TTTTTTTTTTTTTTTTTTTTT Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F. MDV= 1009254209 using IRadAn= 1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 66 IRICut= 66 DoRegI=T DoRafI=T ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. There are 66 degrees of freedom in the 1st order CPHF. 63 vectors were produced by pass 0. AX will form 63 AO Fock derivatives at one time. 63 vectors were produced by pass 1. 63 vectors were produced by pass 2. 63 vectors were produced by pass 3. 63 vectors were produced by pass 4. 59 vectors were produced by pass 5. 34 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 3.58D-15 Conv= 1.00D-12. Inverted reduced A of dimension 417 with in-core refinement. Isotropic polarizability for W= 0.000000 508.51 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Sat Sep 20 09:36:48 2008, MaxMem= 1009254400 cpu: 12067.9 (Enter /share/apps//g03/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 7261 LenP2D= 41296. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Sat Sep 20 09:37:52 2008, MaxMem= 1009254400 cpu: 211.5 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Sep 20 09:38:03 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral second derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sat Sep 20 10:19:34 2008, MaxMem= 1009254400 cpu: 9897.4 (Enter /share/apps//g03/l716.exe) Dipole = 3.73756979D-04 6.68432793D-02-3.68691079D+00 Polarizability= 3.92971505D+02 1.35516509D+00 4.25123220D+02 1.27063323D+00 4.01937493D+01 7.07449086D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000052541 -0.001619783 -0.000331697 2 47 0.000017296 0.002222755 0.000868020 3 47 -0.000445534 -0.000993269 0.000917760 4 47 0.000444271 -0.000964432 0.000925965 5 47 0.000008857 -0.001894057 -0.001294028 6 47 0.000778986 0.001027941 -0.000268928 7 47 -0.000811862 0.000981538 -0.000216715 8 47 -0.000632714 -0.000164856 0.000075755 9 47 0.000744208 -0.000114849 0.000153221 10 47 -0.000055382 0.000766853 -0.000944989 11 7 0.000003957 0.000712157 0.000117865 12 6 0.000017208 0.000011412 -0.000001777 13 6 -0.000015601 0.000008604 -0.000001484 14 6 -0.000002383 0.000009740 -0.000003901 15 1 -0.000001151 -0.000000204 0.000007488 16 6 0.000001460 0.000009997 -0.000004170 17 1 0.000000781 -0.000000557 0.000007822 18 6 0.000000269 0.000000370 -0.000000076 19 1 -0.000001623 0.000000301 -0.000002325 20 1 0.000001569 0.000000459 -0.000002270 21 1 -0.000000071 -0.000000122 -0.000001536 ------------------------------------------------------------------- Cartesian Forces: Max 0.002222755 RMS 0.000619019 Leave Link 716 at Sat Sep 20 10:19:46 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001376447 RMS 0.000163667 Search for a local minimum. Step number 9 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Trust test= 9.25D-01 RLast= 9.53D-01 DXMaxT set to 1.00D+00 Eigenvalues --- -0.00065 0.00007 0.00043 0.00072 0.00142 Eigenvalues --- 0.00182 0.00246 0.00336 0.00427 0.00483 Eigenvalues --- 0.00614 0.00686 0.00717 0.00734 0.00744 Eigenvalues --- 0.00916 0.00958 0.01194 0.01218 0.01530 Eigenvalues --- 0.01543 0.01558 0.01697 0.01708 0.01790 Eigenvalues --- 0.01807 0.01878 0.02136 0.02244 0.02367 Eigenvalues --- 0.02580 0.02585 0.02724 0.02787 0.02839 Eigenvalues --- 0.03167 0.03169 0.03367 0.10953 0.11529 Eigenvalues --- 0.12348 0.13020 0.13370 0.18922 0.20598 Eigenvalues --- 0.21255 0.29130 0.36397 0.36490 0.36684 Eigenvalues --- 0.36813 0.36870 0.41231 0.41465 0.47889 Eigenvalues --- 0.49615 0.520931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.52137884D-04. Quintic linear search produced a step of 0.53832. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.059 Iteration 1 RMS(Cart)= 0.05936682 RMS(Int)= 0.01498877 Iteration 2 RMS(Cart)= 0.01291797 RMS(Int)= 0.00361033 Iteration 3 RMS(Cart)= 0.00012393 RMS(Int)= 0.00360522 Iteration 4 RMS(Cart)= 0.00000066 RMS(Int)= 0.00360522 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.33532 0.00000 -0.00732 0.01255 0.00718 5.34250 R2 5.33027 -0.00001 -0.00724 -0.01293 -0.02272 5.30756 R3 6.06291 0.00007 0.01151 -0.34879 -0.33488 5.72803 R4 6.15203 0.00013 0.02186 0.43696 0.45566 6.60769 R5 4.51372 0.00003 -0.01414 -0.00030 -0.01444 4.49928 R6 5.52055 0.00020 -0.00491 -0.09268 -0.09028 5.43027 R7 5.54746 0.00020 -0.00598 0.09954 0.09801 5.64547 R8 7.88580 0.00138 0.29517 -0.00311 0.27972 8.16552 R9 5.32703 0.00009 0.01214 -0.00291 0.01369 5.34072 R10 5.37174 0.00017 0.00314 0.02944 0.04126 5.41300 R11 5.48837 0.00007 -0.00005 -0.02806 -0.03313 5.45524 R12 5.46995 0.00013 0.01145 0.00246 0.01460 5.48456 R13 5.37784 0.00026 0.00077 0.01633 0.00528 5.38312 R14 5.36281 0.00017 0.00279 -0.03099 -0.02447 5.33833 R15 5.49822 0.00007 0.00101 0.02862 0.03219 5.53041 R16 5.46660 0.00014 0.01170 -0.00207 0.00459 5.47120 R17 5.37513 0.00024 -0.00023 -0.01300 -0.01706 5.35807 R18 5.52588 0.00005 0.01061 0.00106 0.01177 5.53766 R19 5.52686 0.00005 0.00968 -0.00064 0.00515 5.53201 R20 5.31519 0.00036 0.01353 -0.00075 0.01065 5.32584 R21 5.36929 -0.00015 -0.00123 0.01848 0.02028 5.38958 R22 5.36478 -0.00015 -0.00159 -0.02185 -0.01937 5.34541 R23 5.31968 0.00033 0.01191 0.00176 0.02139 5.34107 R24 5.44545 -0.00002 -0.00760 -0.01610 -0.01779 5.42766 R25 5.44735 -0.00001 -0.00668 0.01425 0.00710 5.45445 R26 2.56895 -0.00001 0.00023 -0.00004 0.00019 2.56914 R27 2.56895 -0.00001 0.00026 0.00001 0.00028 2.56923 R28 2.65573 0.00001 0.00000 0.00000 0.00000 2.65573 R29 2.05211 0.00000 -0.00007 -0.00001 -0.00008 2.05203 R30 2.65573 0.00001 0.00000 0.00000 0.00000 2.65573 R31 2.05211 0.00001 -0.00006 0.00002 -0.00005 2.05207 R32 2.66046 0.00000 0.00008 -0.00002 0.00006 2.66052 R33 2.05142 0.00000 -0.00002 -0.00001 -0.00003 2.05139 R34 2.66047 0.00000 0.00005 0.00001 0.00005 2.66052 R35 2.05143 0.00000 -0.00002 0.00001 -0.00001 2.05141 R36 2.05333 0.00000 -0.00001 0.00000 -0.00001 2.05332 A1 1.43097 0.00001 -0.00050 -0.06178 -0.06738 1.36359 A2 2.57720 0.00001 0.00768 -0.06340 -0.06162 2.51558 A3 1.44379 0.00002 0.00066 0.04387 0.03945 1.48324 A4 2.59810 0.00003 0.01028 0.06520 0.07642 2.67453 A5 2.16429 -0.00012 -0.02393 0.06076 0.02842 2.19271 A6 2.14726 -0.00013 -0.02507 -0.05367 -0.08189 2.06537 A7 1.11043 -0.00016 -0.06298 0.00231 -0.06362 1.04680 A8 1.45619 -0.00008 -0.00876 -0.00107 -0.01196 1.44424 A9 2.53291 0.00019 0.06632 -0.00760 0.05642 2.58933 A10 2.07288 -0.00007 0.00270 0.01085 0.00638 2.07925 A11 1.92069 -0.00001 0.02089 0.04500 0.06193 1.98262 A12 1.98360 0.00015 0.06477 -0.01605 0.04795 2.03155 A13 1.89582 -0.00004 0.01449 -0.04402 -0.03113 1.86469 A14 2.53308 0.00020 0.06693 0.00228 0.06777 2.60085 A15 2.06980 -0.00007 0.00334 -0.01577 -0.01217 2.05763 A16 1.91058 -0.00002 0.01958 -0.04811 -0.02999 1.88059 A17 1.98692 0.00015 0.06533 0.00954 0.07507 2.06199 A18 1.90560 -0.00004 0.01534 0.03940 0.05052 1.95612 A19 1.77405 -0.00016 -0.03695 -0.03096 -0.06631 1.70773 A20 1.78260 -0.00016 -0.03668 0.03195 -0.00317 1.77943 A21 1.14921 -0.00016 -0.06813 0.00353 -0.06680 1.08241 A22 1.60642 -0.00004 -0.02731 0.03971 0.00872 1.61514 A23 1.59713 -0.00004 -0.02814 -0.03727 -0.06811 1.52902 A24 2.14863 0.00001 -0.00814 0.05966 0.04723 2.19586 A25 2.11700 -0.00007 -0.00104 -0.00393 -0.00763 2.10936 A26 1.62469 -0.00008 -0.02794 0.05165 0.02249 1.64719 A27 1.90664 0.00009 0.02189 0.04758 0.06762 1.97425 A28 1.58607 0.00001 0.00146 0.12842 0.12957 1.71563 A29 2.13669 0.00001 -0.00898 -0.03764 -0.04794 2.08875 A30 2.11832 -0.00006 -0.00076 0.00494 0.00427 2.12258 A31 1.61142 -0.00008 -0.02876 -0.04891 -0.07893 1.53249 A32 1.89441 0.00009 0.02085 -0.05006 -0.03094 1.86347 A33 1.55634 -0.00001 -0.00176 -0.12831 -0.12966 1.42669 A34 1.93202 -0.00003 -0.01482 0.06468 0.05039 1.98241 A35 2.15494 -0.00002 0.00505 0.13468 0.14287 2.29781 A36 1.62325 -0.00008 -0.02805 0.04705 0.01503 1.63828 A37 1.58608 0.00001 0.00183 0.13565 0.13586 1.72194 A38 1.92218 0.00009 0.01817 0.05432 0.06628 1.98846 A39 1.91654 -0.00004 -0.01674 -0.06901 -0.08525 1.83129 A40 2.12557 -0.00004 0.00134 -0.12850 -0.12271 2.00286 A41 1.61246 -0.00008 -0.02902 -0.04505 -0.07527 1.53719 A42 1.55468 -0.00001 -0.00153 -0.13602 -0.13758 1.41711 A43 1.90868 0.00008 0.01687 -0.05627 -0.04539 1.86329 A44 2.14788 0.00002 0.00403 0.02198 0.02266 2.17054 A45 2.14269 0.00001 0.00327 -0.02226 -0.02512 2.11757 A46 1.14699 -0.00018 -0.06721 0.00294 -0.06338 1.08362 A47 1.60614 -0.00004 -0.02272 -0.04395 -0.06612 1.54002 A48 1.61634 -0.00003 -0.02163 0.04637 0.02195 1.63829 A49 2.10431 0.00001 0.00033 0.00107 0.00140 2.10571 A50 2.10399 0.00000 -0.00037 -0.00097 -0.00135 2.10265 A51 2.07270 -0.00001 0.00017 0.00001 0.00018 2.07288 A52 2.13551 0.00001 -0.00018 -0.00001 -0.00019 2.13532 A53 2.03085 -0.00001 0.00010 0.00004 0.00013 2.03098 A54 2.11683 0.00000 0.00009 -0.00002 0.00006 2.11689 A55 2.13551 0.00001 -0.00018 0.00000 -0.00018 2.13533 A56 2.03084 -0.00001 0.00008 -0.00001 0.00006 2.03090 A57 2.11683 0.00000 0.00011 0.00001 0.00011 2.11695 A58 2.07378 0.00000 0.00008 0.00001 0.00009 2.07387 A59 2.09195 0.00000 -0.00011 -0.00003 -0.00014 2.09181 A60 2.11745 0.00000 0.00003 0.00002 0.00005 2.11750 A61 2.07378 0.00000 0.00008 -0.00002 0.00006 2.07384 A62 2.09197 0.00000 -0.00011 0.00005 -0.00006 2.09190 A63 2.11744 0.00000 0.00003 -0.00002 0.00000 2.11744 A64 2.07509 0.00000 0.00003 0.00001 0.00004 2.07512 A65 2.10405 0.00000 -0.00001 0.00001 0.00000 2.10405 A66 2.10404 0.00000 -0.00001 -0.00002 -0.00004 2.10401 D1 -0.30775 0.00013 0.03561 0.05837 0.09396 -0.21379 D2 0.92027 0.00013 0.03120 0.09228 0.12272 1.04299 D3 2.24849 -0.00016 -0.01939 -0.06793 -0.08002 2.16847 D4 -2.80668 -0.00016 -0.02380 -0.03402 -0.05126 -2.85794 D5 0.31917 -0.00012 -0.03395 0.04798 0.01379 0.33297 D6 -0.90080 -0.00012 -0.02922 0.07303 0.04339 -0.85741 D7 -2.26994 0.00016 0.01887 -0.07334 -0.05253 -2.32248 D8 2.79327 0.00016 0.02360 -0.04829 -0.02294 2.77033 D9 -0.55971 0.00003 0.02213 -0.09477 -0.07351 -0.63322 D10 0.58881 0.00006 0.01425 -0.04413 -0.02612 0.56269 D11 2.94640 0.00016 0.04511 0.03178 0.08130 3.02770 D12 -2.18827 0.00019 0.03722 0.08242 0.12869 -2.05958 D13 0.54055 -0.00004 -0.02400 -0.07673 -0.09532 0.44524 D14 -0.59637 -0.00007 -0.01530 -0.02902 -0.04580 -0.64217 D15 -2.93067 -0.00015 -0.04405 0.03945 -0.00704 -2.93771 D16 2.21559 -0.00018 -0.03534 0.08716 0.04248 2.25807 D17 2.78815 0.00029 0.04898 0.10778 0.15104 2.93919 D18 -0.28163 0.00028 0.04687 0.10589 0.14705 -0.13458 D19 0.29856 -0.00027 -0.04478 0.10141 0.05772 0.35628 D20 -2.77122 -0.00028 -0.04689 0.09953 0.05372 -2.71750 D21 -1.07421 -0.00002 -0.01070 -0.08797 -0.10536 -1.17957 D22 2.13920 -0.00003 -0.01281 -0.08985 -0.10935 2.02984 D23 -2.17313 0.00003 0.01133 -0.07766 -0.05500 -2.22814 D24 1.04027 0.00001 0.00922 -0.07954 -0.05899 0.98128 D25 -0.15372 0.00040 0.05631 0.04666 0.10882 -0.04490 D26 1.16495 0.00025 0.07183 0.07117 0.14067 1.30562 D27 0.16348 -0.00039 -0.05465 0.04011 -0.01563 0.14785 D28 -1.14824 -0.00024 -0.06987 0.07370 0.00776 -1.14048 D29 0.51581 0.00001 -0.00506 0.00930 0.00467 0.52048 D30 -0.51163 -0.00001 0.00448 0.00988 0.01399 -0.49764 D31 0.60729 0.00005 0.00305 -0.11246 -0.11069 0.49660 D32 -0.63447 -0.00006 -0.00531 -0.11282 -0.11533 -0.74980 D33 -1.27535 -0.00017 -0.04239 -0.01108 -0.05837 -1.33372 D34 -0.29156 -0.00021 -0.05202 -0.02148 -0.07887 -0.37043 D35 -0.13395 -0.00019 -0.02700 0.00103 -0.02726 -0.16122 D36 0.84983 -0.00023 -0.03663 -0.00936 -0.04776 0.80207 D37 1.09994 -0.00045 -0.06490 -0.07546 -0.14960 0.95034 D38 0.12531 -0.00033 -0.04422 -0.08664 -0.14010 -0.01479 D39 0.03056 -0.00026 -0.06648 -0.02844 -0.09378 -0.06323 D40 -0.94407 -0.00015 -0.04579 -0.03962 -0.08428 -1.02836 D41 -1.99720 -0.00014 -0.05187 0.02556 -0.03555 -2.03275 D42 -0.90735 -0.00020 -0.06282 -0.12004 -0.18152 -1.08887 D43 -0.16466 0.00019 0.05508 0.07586 0.12631 -0.03834 D44 0.92519 0.00013 0.04413 -0.06974 -0.01966 0.90553 D45 0.13378 0.00019 0.02700 -0.00145 0.02674 0.16051 D46 -0.85057 0.00022 0.03336 -0.03041 0.00278 -0.84779 D47 1.28419 0.00018 0.04472 -0.01842 0.02404 1.30823 D48 0.29984 0.00022 0.05108 -0.04738 0.00008 0.29992 D49 1.27329 0.00016 0.04147 -0.01464 0.02698 1.30028 D50 0.28764 0.00020 0.05052 -0.02608 0.02283 0.31047 D51 0.13422 0.00019 0.02710 0.00122 0.03034 0.16456 D52 -0.85143 0.00023 0.03615 -0.01023 0.02619 -0.82525 D53 -1.11551 0.00043 0.06197 -0.06377 -0.00049 -1.11600 D54 -0.14419 0.00032 0.04127 -0.08030 -0.03474 -0.17893 D55 -0.03673 0.00026 0.06607 -0.02578 0.04116 0.00442 D56 0.93459 0.00015 0.04537 -0.04231 0.00691 0.94150 D57 2.00251 0.00015 0.05254 0.03519 0.09185 2.09436 D58 0.87811 0.00019 0.06011 -0.12316 -0.06406 0.81406 D59 0.18266 -0.00018 -0.05297 0.09238 0.04277 0.22543 D60 -0.94174 -0.00014 -0.04540 -0.06596 -0.11314 -1.05488 D61 -0.13420 -0.00019 -0.02713 -0.00158 -0.03118 -0.16538 D62 0.84459 -0.00023 -0.03504 -0.03036 -0.06919 0.77541 D63 -1.28847 -0.00019 -0.04554 -0.01620 -0.06511 -1.35359 D64 -0.30968 -0.00023 -0.05346 -0.04498 -0.10312 -0.41280 D65 -1.65801 -0.00008 -0.00961 -0.06838 -0.07801 -1.73602 D66 -0.29730 0.00002 0.00945 0.07082 0.08077 -0.21653 D67 -0.89273 -0.00022 -0.05372 -0.05356 -0.10462 -0.99735 D68 0.46798 -0.00012 -0.03466 0.08565 0.05415 0.52213 D69 1.64245 0.00008 0.00915 -0.04590 -0.03656 1.60589 D70 0.31080 0.00000 -0.00660 0.06916 0.06251 0.37331 D71 0.88127 0.00022 0.05298 -0.03403 0.01740 0.89867 D72 -0.45039 0.00014 0.03723 0.08103 0.11647 -0.33391 D73 0.00601 0.00000 0.00033 0.05234 0.04849 0.05450 D74 1.05922 0.00004 0.00428 0.04587 0.04908 1.10830 D75 -1.04979 -0.00004 -0.00320 0.04445 0.03870 -1.01110 D76 0.00341 0.00001 0.00074 0.03797 0.03929 0.04270 D77 -1.04610 0.00004 0.00308 -0.07999 -0.08127 -1.12737 D78 -0.02643 -0.00002 -0.00353 -0.12993 -0.13587 -0.16230 D79 -0.00344 0.00000 -0.00074 -0.03828 -0.03935 -0.04279 D80 1.01622 -0.00007 -0.00735 -0.08822 -0.09395 0.92228 D81 1.02952 -0.00006 -0.00583 -0.07829 -0.08496 0.94456 D82 -0.00106 -0.00001 -0.00112 -0.12915 -0.13435 -0.13541 D83 -0.00344 0.00000 -0.00075 -0.03833 -0.03968 -0.04313 D84 -1.03403 0.00005 0.00396 -0.08920 -0.08907 -1.12310 D85 0.00778 0.00000 0.00044 0.06716 0.06245 0.07024 D86 1.06819 0.00002 0.00076 0.05308 0.05182 1.12001 D87 -1.05699 -0.00001 0.00043 0.05202 0.04990 -1.00710 D88 0.00341 0.00001 0.00074 0.03794 0.03927 0.04268 D89 -1.61672 -0.00015 -0.02134 0.09003 0.06994 -1.54679 D90 -0.61153 -0.00018 -0.04215 0.02178 -0.02245 -0.63398 D91 -0.55384 -0.00010 -0.01425 0.17279 0.16696 -0.38687 D92 0.45136 -0.00013 -0.03506 0.10454 0.07458 0.52594 D93 1.63625 0.00017 0.02341 0.08064 0.10173 1.73798 D94 0.61399 0.00019 0.04283 0.01024 0.05247 0.66647 D95 0.59309 0.00013 0.01911 0.17203 0.18582 0.77891 D96 -0.42916 0.00015 0.03852 0.10163 0.13656 -0.29260 D97 -3.07092 -0.00001 -0.00208 -0.00181 -0.00389 -3.07481 D98 0.06825 -0.00001 -0.00163 -0.00155 -0.00318 0.06506 D99 0.00013 0.00000 -0.00003 0.00000 -0.00003 0.00010 D100 3.13930 0.00000 0.00041 0.00026 0.00068 3.13997 D101 3.07094 0.00001 0.00211 0.00194 0.00405 3.07499 D102 -0.06819 0.00001 0.00169 0.00206 0.00375 -0.06444 D103 -0.00012 0.00000 0.00003 0.00005 0.00008 -0.00004 D104 -3.13925 0.00000 -0.00039 0.00016 -0.00022 -3.13947 D105 -0.00010 0.00000 0.00006 -0.00004 0.00002 -0.00008 D106 3.14128 0.00000 0.00012 0.00002 0.00014 3.14141 D107 -3.13916 0.00000 -0.00040 -0.00031 -0.00072 -3.13988 D108 0.00222 0.00000 -0.00035 -0.00025 -0.00060 0.00162 D109 0.00010 0.00000 -0.00007 -0.00005 -0.00013 -0.00003 D110 -3.14128 0.00000 -0.00012 -0.00001 -0.00013 -3.14141 D111 3.13910 0.00000 0.00037 -0.00018 0.00019 3.13929 D112 -0.00227 0.00000 0.00032 -0.00013 0.00019 -0.00208 D113 0.00008 0.00000 -0.00010 0.00003 -0.00007 0.00001 D114 3.14088 0.00000 0.00001 0.00005 0.00006 3.14093 D115 -3.14130 0.00000 -0.00015 -0.00003 -0.00018 -3.14149 D116 -0.00050 0.00000 -0.00004 -0.00001 -0.00006 -0.00056 D117 -0.00007 0.00000 0.00010 0.00002 0.00012 0.00004 D118 -3.14087 0.00000 -0.00001 0.00000 -0.00001 -3.14088 D119 3.14130 0.00000 0.00015 -0.00003 0.00012 3.14142 D120 0.00050 0.00000 0.00004 -0.00005 -0.00001 0.00049 Item Value Threshold Converged? Maximum Force 0.001376 0.000002 NO RMS Force 0.000164 0.000001 NO Maximum Displacement 0.305546 0.000006 NO RMS Displacement 0.061867 0.000004 NO Predicted change in Energy=-1.192172D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Sep 20 10:19:57 2008, MaxMem= 1009254400 cpu: 2.3 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -0.187627 -0.699905 0.109634 2 47 0 0.118072 1.116287 7.105524 3 47 0 1.493839 -0.044862 4.865782 4 47 0 -1.436374 -0.119651 4.873702 5 47 0 0.052280 -2.518245 4.769513 6 47 0 1.344314 -1.467489 2.358329 7 47 0 -1.464605 -1.692459 2.405851 8 47 0 -1.285218 1.126997 2.264987 9 47 0 1.529030 1.378481 2.336710 10 47 0 -0.046573 2.331663 4.559333 11 7 0 -0.083536 -0.196170 -2.215055 12 6 0 -1.220972 -0.080154 -2.950655 13 6 0 1.116684 -0.097282 -2.846043 14 6 0 -1.199668 0.138035 -4.338802 15 1 0 -2.157370 -0.166865 -2.407708 16 6 0 1.222696 0.120352 -4.230388 17 1 0 1.999431 -0.197823 -2.221669 18 6 0 0.043934 0.240202 -4.990848 19 1 0 -2.132882 0.224293 -4.886606 20 1 0 2.202255 0.192594 -4.692654 21 1 0 0.093177 0.408127 -6.063235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 7.234257 0.000000 3 Ag 5.086979 2.873577 0.000000 4 Ag 4.959073 2.987452 2.931178 0.000000 5 Ag 5.007833 4.321006 2.864434 2.824925 0.000000 6 Ag 2.827129 5.542150 2.886788 3.984468 2.930401 7 Ag 2.808639 5.699196 4.185478 2.926569 2.927416 8 Ag 3.031143 5.039854 3.982531 2.895232 4.620535 9 Ag 3.496636 4.980074 2.902302 4.180233 4.825329 10 Ag 5.386105 2.826187 2.848624 2.835368 4.855467 11 N 2.380916 9.414689 7.255981 7.217098 7.361704 12 C 3.288960 10.215245 8.274547 7.827420 8.195515 13 C 3.286397 10.074903 7.721221 8.130994 8.061682 14 C 4.638422 11.561402 9.592331 9.219146 9.569985 15 H 3.240529 9.865378 8.139402 7.317171 7.869183 16 C 4.636553 11.433065 9.101711 9.487503 9.451471 17 H 3.235781 9.605359 7.107108 7.883854 7.619212 18 C 5.191564 12.128282 9.966777 9.981490 10.142670 19 H 5.440641 12.234117 10.408392 9.791171 10.273125 20 H 5.437835 12.016406 9.587593 10.239740 10.074902 21 H 6.277810 13.187809 11.027714 11.055978 11.221130 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.818314 0.000000 8 Ag 3.695201 2.828667 0.000000 9 Ag 2.852041 4.289208 2.826372 0.000000 10 Ag 4.605708 4.779316 2.872192 2.886371 0.000000 11 N 4.956899 5.049654 4.823442 5.079218 7.230743 12 C 6.057285 5.599200 5.353902 6.135662 7.974710 13 C 5.386537 6.065479 5.778462 5.404520 7.879882 14 C 7.341738 6.993658 6.677979 7.317579 9.236799 15 H 6.055454 5.096833 4.926338 6.203800 7.696608 16 C 6.778439 7.385631 7.035117 6.693542 9.152057 17 H 4.797668 5.970547 5.716131 4.846115 7.521066 18 C 7.656214 7.792434 7.429684 7.562691 9.776931 19 H 8.212314 7.569707 7.258009 8.180345 9.900478 20 H 7.294402 8.209023 7.838644 7.160412 9.758694 21 H 8.718143 8.863666 8.472074 8.576848 10.796225 11 12 13 14 15 11 N 0.000000 12 C 1.359532 0.000000 13 C 1.359578 2.340058 0.000000 14 C 2.422343 1.405352 2.765717 0.000000 15 H 2.082969 1.085887 3.303999 2.176989 0.000000 16 C 2.422395 2.765761 1.405352 2.424854 3.850909 17 H 2.082978 3.303976 1.085907 3.850882 4.161077 18 C 2.812774 2.421777 2.421751 1.407888 3.418195 19 H 3.393198 2.161522 3.850583 1.085549 2.509689 20 H 3.393298 3.850641 2.161588 3.420712 4.935232 21 H 3.899345 3.413731 3.413697 2.172112 4.331103 16 17 18 19 20 16 C 0.000000 17 H 2.177041 0.000000 18 C 1.407886 3.418214 0.000000 19 H 3.420721 4.935188 2.179368 0.000000 20 H 1.085562 2.509846 2.179343 4.339590 0.000000 21 H 2.172085 4.331121 1.086571 2.524597 2.524511 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag10N Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.1382797 0.0550449 0.0501520 Leave Link 202 at Sat Sep 20 10:20:08 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3258.7299203623 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Sep 20 10:20:19 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6714 LenP2D= 27575. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 5 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1754 NPtTot= 721910 NUsed= 734273 NTot= 734305 NSgBfM= 304 304 304 304. Leave Link 302 at Sat Sep 20 10:20:47 2008, MaxMem= 1009254400 cpu: 65.7 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Sep 20 10:20:58 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 13359.7133909603 Leave Link 401 at Sat Sep 20 10:21:26 2008, MaxMem= 1009254400 cpu: 67.8 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 734272 words used for storage of precomputed grid. IEnd= 1078070 IEndB= 1078070 NGot=1009254400 MDV=1008285691 LenX=1008285691 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.29826815242 DIIS: error= 3.82D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.29826815242 IErMin= 1 ErrMin= 3.82D-03 ErrMax= 3.82D-03 EMaxC= 1.00D-01 BMatC= 3.51D-03 BMatP= 3.51D-03 IDIUse=3 WtCom= 9.62D-01 WtEn= 3.82D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.114 Goal= None Shift= 0.000 GapD= 0.114 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=1.19D-03 MaxDP=2.59D-02 OVMax= 5.00D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.19D-03 CP: 1.00D+00 E= -1706.30600658482 Delta-E= -0.007738432392 Rises=F Damp=F DIIS: error= 5.10D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.30600658482 IErMin= 2 ErrMin= 5.10D-04 ErrMax= 5.10D-04 EMaxC= 1.00D-01 BMatC= 1.78D-04 BMatP= 3.51D-03 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.10D-03 Coeff-Com: 0.201D-01 0.980D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.200D-01 0.980D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=2.58D-04 MaxDP=6.16D-03 DE=-7.74D-03 OVMax= 1.02D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 2.58D-04 CP: 1.00D+00 1.00D+00 E= -1706.30598161263 Delta-E= 0.000024972186 Rises=F Damp=F DIIS: error= 5.71D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1706.30600658482 IErMin= 2 ErrMin= 5.10D-04 ErrMax= 5.71D-04 EMaxC= 1.00D-01 BMatC= 2.84D-04 BMatP= 1.78D-04 IDIUse=3 WtCom= 2.95D-01 WtEn= 7.05D-01 Coeff-Com: -0.302D-01 0.578D+00 0.452D+00 Coeff-En: 0.000D+00 0.522D+00 0.478D+00 Coeff: -0.892D-02 0.539D+00 0.470D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.49D-04 MaxDP=5.26D-03 DE= 2.50D-05 OVMax= 8.31D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 7.94D-05 CP: 1.00D+00 1.04D+00 5.59D-01 E= -1706.30630183052 Delta-E= -0.000320217890 Rises=F Damp=F DIIS: error= 1.95D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.30630183052 IErMin= 4 ErrMin= 1.95D-04 ErrMax= 1.95D-04 EMaxC= 1.00D-01 BMatC= 1.62D-05 BMatP= 1.78D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.95D-03 Coeff-Com: -0.161D-01 0.240D+00 0.269D+00 0.507D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.160D-01 0.239D+00 0.269D+00 0.508D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=3.94D-05 MaxDP=1.24D-03 DE=-3.20D-04 OVMax= 2.96D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 3.27D-05 CP: 1.00D+00 1.04D+00 6.15D-01 7.91D-01 E= -1706.30632007668 Delta-E= -0.000018246164 Rises=F Damp=F DIIS: error= 1.14D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.30632007668 IErMin= 5 ErrMin= 1.14D-04 ErrMax= 1.14D-04 EMaxC= 1.00D-01 BMatC= 2.72D-06 BMatP= 1.62D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.14D-03 Coeff-Com: -0.527D-02 0.558D-01 0.102D+00 0.342D+00 0.505D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.137D+00 0.863D+00 Coeff: -0.526D-02 0.558D-01 0.102D+00 0.342D+00 0.506D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.94D-05 MaxDP=6.04D-04 DE=-1.82D-05 OVMax= 1.98D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 1.42D-05 CP: 1.00D+00 1.05D+00 6.20D-01 9.00D-01 7.05D-01 E= -1706.30632425713 Delta-E= -0.000004180450 Rises=F Damp=F DIIS: error= 5.23D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.30632425713 IErMin= 6 ErrMin= 5.23D-05 ErrMax= 5.23D-05 EMaxC= 1.00D-01 BMatC= 7.53D-07 BMatP= 2.72D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.101D-02-0.325D-01-0.206D-02 0.114D+00 0.384D+00 0.536D+00 Coeff: 0.101D-02-0.325D-01-0.206D-02 0.114D+00 0.384D+00 0.536D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=8.66D-06 MaxDP=3.23D-04 DE=-4.18D-06 OVMax= 1.04D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 4.19D-06 CP: 1.00D+00 1.05D+00 6.33D-01 9.35D-01 8.55D-01 CP: 7.39D-01 E= -1706.30632566124 Delta-E= -0.000001404102 Rises=F Damp=F DIIS: error= 6.96D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.30632566124 IErMin= 7 ErrMin= 6.96D-06 ErrMax= 6.96D-06 EMaxC= 1.00D-01 BMatC= 2.42D-08 BMatP= 7.53D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.103D-02-0.213D-01-0.110D-01 0.209D-01 0.125D+00 0.231D+00 Coeff-Com: 0.654D+00 Coeff: 0.103D-02-0.213D-01-0.110D-01 0.209D-01 0.125D+00 0.231D+00 Coeff: 0.654D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=2.60D-06 MaxDP=9.17D-05 DE=-1.40D-06 OVMax= 3.74D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.63D-06 CP: 1.00D+00 1.05D+00 6.38D-01 9.53D-01 8.71D-01 CP: 7.87D-01 1.02D+00 E= -1706.30632571648 Delta-E= -0.000000055249 Rises=F Damp=F DIIS: error= 4.72D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1706.30632571648 IErMin= 8 ErrMin= 4.72D-06 ErrMax= 4.72D-06 EMaxC= 1.00D-01 BMatC= 9.24D-09 BMatP= 2.42D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.445D-03-0.686D-02-0.618D-02-0.947D-02-0.611D-03 0.292D-01 Coeff-Com: 0.409D+00 0.584D+00 Coeff: 0.445D-03-0.686D-02-0.618D-02-0.947D-02-0.611D-03 0.292D-01 Coeff: 0.409D+00 0.584D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.35D-06 MaxDP=5.09D-05 DE=-5.52D-08 OVMax= 1.98D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 9.25D-07 CP: 1.00D+00 1.05D+00 6.38D-01 9.61D-01 8.83D-01 CP: 8.00D-01 1.12D+00 7.17D-01 E= -1706.30632573234 Delta-E= -0.000000015852 Rises=F Damp=F DIIS: error= 3.46D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1706.30632573234 IErMin= 9 ErrMin= 3.46D-06 ErrMax= 3.46D-06 EMaxC= 1.00D-01 BMatC= 2.71D-09 BMatP= 9.24D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.118D-03-0.882D-03-0.200D-02-0.925D-02-0.198D-01-0.196D-01 Coeff-Com: 0.154D+00 0.406D+00 0.491D+00 Coeff: 0.118D-03-0.882D-03-0.200D-02-0.925D-02-0.198D-01-0.196D-01 Coeff: 0.154D+00 0.406D+00 0.491D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=5.78D-07 MaxDP=1.59D-05 DE=-1.59D-08 OVMax= 6.88D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 3.11D-07 CP: 1.00D+00 1.05D+00 6.38D-01 9.62D-01 8.88D-01 CP: 8.09D-01 1.15D+00 8.65D-01 6.46D-01 E= -1706.30632573358 Delta-E= -0.000000001245 Rises=F Damp=F DIIS: error= 9.71D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1706.30632573358 IErMin=10 ErrMin= 9.71D-07 ErrMax= 9.71D-07 EMaxC= 1.00D-01 BMatC= 3.79D-10 BMatP= 2.71D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D-05 0.624D-03-0.150D-03-0.410D-02-0.118D-01-0.169D-01 Coeff-Com: 0.218D-01 0.163D+00 0.322D+00 0.526D+00 Coeff: -0.105D-05 0.624D-03-0.150D-03-0.410D-02-0.118D-01-0.169D-01 Coeff: 0.218D-01 0.163D+00 0.322D+00 0.526D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.94D-07 MaxDP=5.06D-06 DE=-1.25D-09 OVMax= 1.82D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.14D-07 CP: 1.00D+00 1.05D+00 6.39D-01 9.62D-01 8.89D-01 CP: 8.11D-01 1.16D+00 8.59D-01 6.87D-01 6.07D-01 E= -1706.30632573514 Delta-E= -0.000000001561 Rises=F Damp=F DIIS: error= 3.05D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1706.30632573514 IErMin=11 ErrMin= 3.05D-07 ErrMax= 3.05D-07 EMaxC= 1.00D-01 BMatC= 2.87D-11 BMatP= 3.79D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.146D-04 0.452D-03 0.165D-03-0.117D-02-0.449D-02-0.751D-02 Coeff-Com: -0.658D-02 0.430D-01 0.119D+00 0.287D+00 0.570D+00 Coeff: -0.146D-04 0.452D-03 0.165D-03-0.117D-02-0.449D-02-0.751D-02 Coeff: -0.658D-02 0.430D-01 0.119D+00 0.287D+00 0.570D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=6.06D-08 MaxDP=1.38D-06 DE=-1.56D-09 OVMax= 5.32D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 3.31D-08 CP: 1.00D+00 1.05D+00 6.39D-01 9.62D-01 8.89D-01 CP: 8.13D-01 1.16D+00 8.69D-01 6.94D-01 6.74D-01 CP: 7.11D-01 E= -1706.30632574288 Delta-E= -0.000000007742 Rises=F Damp=F DIIS: error= 1.14D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1706.30632574288 IErMin=12 ErrMin= 1.14D-07 ErrMax= 1.14D-07 EMaxC= 1.00D-01 BMatC= 3.68D-12 BMatP= 2.87D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.811D-05 0.188D-03 0.109D-03-0.197D-03-0.119D-02-0.231D-02 Coeff-Com: -0.637D-02 0.464D-02 0.297D-01 0.100D+00 0.320D+00 0.555D+00 Coeff: -0.811D-05 0.188D-03 0.109D-03-0.197D-03-0.119D-02-0.231D-02 Coeff: -0.637D-02 0.464D-02 0.297D-01 0.100D+00 0.320D+00 0.555D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=1.91D-08 MaxDP=7.66D-07 DE=-7.74D-09 OVMax= 1.51D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.26D-08 CP: 1.00D+00 1.05D+00 6.39D-01 9.62D-01 8.90D-01 CP: 8.12D-01 1.16D+00 8.71D-01 7.02D-01 6.69D-01 CP: 7.20D-01 8.72D-01 E= -1706.30632573584 Delta-E= 0.000000007049 Rises=F Damp=F DIIS: error= 4.04D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -1706.30632574288 IErMin=13 ErrMin= 4.04D-08 ErrMax= 4.04D-08 EMaxC= 1.00D-01 BMatC= 2.82D-13 BMatP= 3.68D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.178D-05 0.274D-04 0.287D-04 0.602D-04 0.212D-04-0.133D-03 Coeff-Com: -0.173D-02-0.237D-02-0.866D-05 0.103D-01 0.681D-01 0.248D+00 Coeff-Com: 0.677D+00 Coeff: -0.178D-05 0.274D-04 0.287D-04 0.602D-04 0.212D-04-0.133D-03 Coeff: -0.173D-02-0.237D-02-0.866D-05 0.103D-01 0.681D-01 0.248D+00 Coeff: 0.677D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=6.21D-09 MaxDP=2.58D-07 DE= 7.05D-09 OVMax= 6.34D-07 Cycle 14 Pass 1 IDiag 1: RMSU= 4.45D-09 CP: 1.00D+00 1.05D+00 6.39D-01 9.62D-01 8.89D-01 CP: 8.13D-01 1.16D+00 8.71D-01 7.01D-01 6.73D-01 CP: 7.43D-01 8.84D-01 8.82D-01 E= -1706.30632573741 Delta-E= -0.000000001578 Rises=F Damp=F DIIS: error= 2.76D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=12 EnMin= -1706.30632574288 IErMin=14 ErrMin= 2.76D-08 ErrMax= 2.76D-08 EMaxC= 1.00D-01 BMatC= 1.41D-13 BMatP= 2.82D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.507D-07-0.955D-05 0.401D-05 0.735D-04 0.199D-03 0.244D-03 Coeff-Com: -0.285D-03-0.252D-02-0.489D-02-0.851D-02 0.581D-03 0.924D-01 Coeff-Com: 0.463D+00 0.460D+00 Coeff: -0.507D-07-0.955D-05 0.401D-05 0.735D-04 0.199D-03 0.244D-03 Coeff: -0.285D-03-0.252D-02-0.489D-02-0.851D-02 0.581D-03 0.924D-01 Coeff: 0.463D+00 0.460D+00 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=2.88D-09 MaxDP=1.28D-07 DE=-1.58D-09 OVMax= 2.85D-07 SCF Done: E(RB+HF-LYP) = -1706.30632574 A.U. after 14 cycles Convg = 0.2885D-08 -V/T = 3.1694 S**2 = 0.0000 KE= 7.865159945868D+02 PE=-1.022702491271D+04 EE= 4.475472672020D+03 Leave Link 502 at Sat Sep 20 10:34:26 2008, MaxMem= 1009254400 cpu: 3065.9 (Enter /share/apps//g03/l801.exe) Range of M.O.s used for correlation: 1 284 NBasis= 284 NAE= 116 NBE= 116 NFC= 0 NFV= 0 NROrb= 284 NOA= 116 NOB= 116 NVA= 168 NVB= 168 **** Warning!!: The largest alpha MO coefficient is 0.10557162D+02 **** Warning!!: The smallest alpha delta epsilon is 0.59237774D-01 Leave Link 801 at Sat Sep 20 10:34:37 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l1101.exe) Using compressed storage, NAtomX= 21. Will process 22 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6714 LenP2D= 27575. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Sat Sep 20 10:35:14 2008, MaxMem= 1009254400 cpu: 102.6 (Enter /share/apps//g03/l1102.exe) Use density number 0. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sat Sep 20 10:35:25 2008, MaxMem= 1009254400 cpu: 0.5 (Enter /share/apps//g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 21. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 1009254230. G2DrvN: will do 22 centers at a time, making 1 passes doing MaxLOS=2. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Sat Sep 20 11:09:53 2008, MaxMem= 1009254400 cpu: 8206.5 (Enter /share/apps//g03/l1002.exe) Minotr: Closed-shell wavefunction. DoAtom=TTTTTTTTTTTTTTTTTTTTT Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F. MDV= 1009254209 using IRadAn= 1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 66 IRICut= 66 DoRegI=T DoRafI=T ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. There are 66 degrees of freedom in the 1st order CPHF. 63 vectors were produced by pass 0. AX will form 63 AO Fock derivatives at one time. 63 vectors were produced by pass 1. 63 vectors were produced by pass 2. 63 vectors were produced by pass 3. 63 vectors were produced by pass 4. 59 vectors were produced by pass 5. 31 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 3.74D-15 Conv= 1.00D-12. Inverted reduced A of dimension 414 with in-core refinement. Isotropic polarizability for W= 0.000000 509.93 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Sat Sep 20 12:00:36 2008, MaxMem= 1009254400 cpu: 12052.0 (Enter /share/apps//g03/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 7261 LenP2D= 41308. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Sat Sep 20 12:01:40 2008, MaxMem= 1009254400 cpu: 211.3 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Sep 20 12:01:51 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral second derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sat Sep 20 12:43:24 2008, MaxMem= 1009254400 cpu: 9903.5 (Enter /share/apps//g03/l716.exe) Dipole =-2.80890354D-03 6.36030924D-02-3.68016580D+00 Polarizability= 3.91837854D+02 1.00310533D+01 4.32905787D+02 7.36634007D+00 4.34374265D+01 7.05039765D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000180329 -0.001770115 -0.001291763 2 47 0.000067934 0.001912017 0.000653797 3 47 0.002667501 -0.001364224 0.001121818 4 47 -0.002678509 -0.000994611 0.001215405 5 47 0.000208389 -0.001293063 -0.001160777 6 47 0.000775412 0.001322111 -0.000416264 7 47 -0.000986743 0.000875019 0.000095351 8 47 -0.000345475 -0.000060011 0.000300405 9 47 0.001006702 -0.000129639 0.000457154 10 47 -0.000539222 0.000982799 -0.000899293 11 7 0.000035241 0.000411723 -0.000131084 12 6 0.000088671 0.000057295 -0.000040679 13 6 -0.000067732 0.000024563 -0.000004747 14 6 0.000013968 0.000020449 0.000022069 15 1 -0.000011948 -0.000004695 -0.000001563 16 6 -0.000037846 0.000024021 0.000028988 17 1 -0.000002454 -0.000007646 0.000020140 18 6 -0.000010079 -0.000007503 0.000043861 19 1 -0.000003467 0.000000237 -0.000008386 20 1 0.000002506 0.000001419 -0.000002522 21 1 -0.000002519 -0.000000146 -0.000001910 ------------------------------------------------------------------- Cartesian Forces: Max 0.002678509 RMS 0.000795450 Leave Link 716 at Sat Sep 20 12:43:35 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001016776 RMS 0.000249024 Search for a local minimum. Step number 10 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Trust test= 8.09D-01 RLast= 1.13D+00 DXMaxT set to 1.00D+00 Eigenvalues --- -0.00064 0.00010 0.00036 0.00088 0.00233 Eigenvalues --- 0.00251 0.00299 0.00369 0.00403 0.00435 Eigenvalues --- 0.00559 0.00645 0.00691 0.00788 0.00841 Eigenvalues --- 0.00969 0.01132 0.01181 0.01261 0.01489 Eigenvalues --- 0.01532 0.01608 0.01661 0.01761 0.01790 Eigenvalues --- 0.01827 0.01896 0.02176 0.02244 0.02491 Eigenvalues --- 0.02582 0.02724 0.02827 0.02840 0.02994 Eigenvalues --- 0.03167 0.03171 0.03476 0.10955 0.11532 Eigenvalues --- 0.12349 0.13021 0.13373 0.18942 0.20604 Eigenvalues --- 0.21256 0.29131 0.36408 0.36501 0.36689 Eigenvalues --- 0.36817 0.36875 0.41227 0.41466 0.47889 Eigenvalues --- 0.49602 0.520831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.65230725D-03. Quintic linear search produced a step of 0.18772. Iteration 1 RMS(Cart)= 0.03941060 RMS(Int)= 0.01732738 Iteration 2 RMS(Cart)= 0.01890693 RMS(Int)= 0.00218990 Iteration 3 RMS(Cart)= 0.00045742 RMS(Int)= 0.00215082 Iteration 4 RMS(Cart)= 0.00000057 RMS(Int)= 0.00215082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.34250 0.00019 0.00135 0.00944 0.01580 5.35830 R2 5.30756 0.00026 -0.00426 0.00297 -0.00340 5.30416 R3 5.72803 0.00050 -0.06286 0.03328 -0.02487 5.70316 R4 6.60769 0.00062 0.08554 0.44861 0.52637 7.13406 R5 4.49928 0.00018 -0.00271 0.00254 -0.00017 4.49911 R6 5.43027 0.00066 -0.01695 0.00922 -0.00644 5.42384 R7 5.64547 0.00068 0.01840 0.09052 0.11043 5.75589 R8 8.16552 0.00064 0.05251 0.12600 0.17705 8.34257 R9 5.34072 0.00001 0.00257 -0.03494 -0.03099 5.30973 R10 5.41300 0.00060 0.00775 0.01753 0.02767 5.44066 R11 5.45524 0.00031 -0.00622 0.02783 0.02029 5.47553 R12 5.48456 0.00012 0.00274 0.02905 0.03042 5.51498 R13 5.38312 0.00102 0.00099 0.06133 0.05696 5.44008 R14 5.33833 0.00078 -0.00459 0.01148 0.00717 5.34550 R15 5.53041 0.00023 0.00604 0.02666 0.03288 5.56329 R16 5.47120 0.00028 0.00086 0.04396 0.04412 5.51531 R17 5.35807 0.00076 -0.00320 0.02982 0.02480 5.38287 R18 5.53766 -0.00006 0.00221 -0.02293 -0.02087 5.51678 R19 5.53201 -0.00006 0.00097 -0.01525 -0.01524 5.51677 R20 5.32584 0.00084 0.00200 0.02186 0.02087 5.34672 R21 5.38958 -0.00052 0.00381 -0.04074 -0.03372 5.35585 R22 5.34541 -0.00037 -0.00364 -0.04773 -0.04934 5.29607 R23 5.34107 0.00070 0.00402 0.02437 0.03325 5.37432 R24 5.42766 -0.00017 -0.00334 -0.05174 -0.05209 5.37557 R25 5.45445 0.00013 0.00133 -0.01476 -0.01413 5.44032 R26 2.56914 -0.00003 0.00004 -0.00024 -0.00019 2.56895 R27 2.56923 -0.00009 0.00005 -0.00023 -0.00017 2.56906 R28 2.65573 -0.00004 0.00000 -0.00005 -0.00005 2.65568 R29 2.05203 0.00001 -0.00002 0.00003 0.00002 2.05205 R30 2.65573 -0.00004 0.00000 -0.00007 -0.00007 2.65566 R31 2.05207 0.00001 -0.00001 0.00004 0.00004 2.05210 R32 2.66052 -0.00005 0.00001 -0.00011 -0.00011 2.66041 R33 2.05139 0.00001 -0.00001 0.00000 -0.00001 2.05139 R34 2.66052 -0.00003 0.00001 -0.00009 -0.00009 2.66043 R35 2.05141 0.00000 0.00000 0.00001 0.00000 2.05142 R36 2.05332 0.00000 0.00000 0.00001 0.00000 2.05333 A1 1.36359 -0.00008 -0.01265 -0.07963 -0.09638 1.26721 A2 2.51558 -0.00012 -0.01157 -0.00876 -0.02561 2.48997 A3 1.48324 -0.00006 0.00740 -0.02407 -0.01787 1.46537 A4 2.67453 0.00006 0.01435 0.03180 0.04686 2.72138 A5 2.19271 0.00006 0.00534 0.01755 0.01845 2.21116 A6 2.06537 -0.00002 -0.01537 -0.01132 -0.02772 2.03765 A7 1.04680 0.00048 -0.01194 0.01898 0.00646 1.05326 A8 1.44424 -0.00012 -0.00224 -0.02537 -0.02906 1.41517 A9 2.58933 -0.00042 0.01059 -0.02845 -0.02384 2.56549 A10 2.07925 -0.00025 0.00120 -0.03271 -0.03438 2.04488 A11 1.98262 -0.00034 0.01163 -0.00659 0.00406 1.98668 A12 2.03155 -0.00051 0.00900 -0.03520 -0.02725 2.00430 A13 1.86469 -0.00037 -0.00584 -0.06381 -0.07136 1.79333 A14 2.60085 -0.00039 0.01272 -0.00716 0.00390 2.60475 A15 2.05763 -0.00030 -0.00228 -0.04260 -0.04465 2.01298 A16 1.88059 -0.00040 -0.00563 -0.05783 -0.06463 1.81596 A17 2.06199 -0.00050 0.01409 -0.02496 -0.01245 2.04954 A18 1.95612 -0.00033 0.00948 -0.01428 -0.00680 1.94933 A19 1.70773 -0.00005 -0.01245 -0.02322 -0.03709 1.67065 A20 1.77943 -0.00005 -0.00060 0.00087 0.00018 1.77961 A21 1.08241 0.00049 -0.01254 0.02781 0.01501 1.09742 A22 1.61514 0.00029 0.00164 0.04135 0.04234 1.65748 A23 1.52902 0.00027 -0.01278 -0.00171 -0.01613 1.51289 A24 2.19586 0.00030 0.00887 0.09742 0.10624 2.30210 A25 2.10936 -0.00015 -0.00143 -0.00588 -0.01090 2.09846 A26 1.64719 0.00017 0.00422 0.03312 0.03767 1.68486 A27 1.97425 0.00002 0.01269 0.02404 0.03597 2.01022 A28 1.71563 0.00003 0.02432 0.07206 0.09838 1.81401 A29 2.08875 0.00026 -0.00900 0.04567 0.03569 2.12443 A30 2.12258 -0.00017 0.00080 -0.00638 -0.00666 2.11592 A31 1.53249 0.00021 -0.01482 -0.01249 -0.02800 1.50449 A32 1.86347 -0.00002 -0.00581 -0.02744 -0.03624 1.82724 A33 1.42669 -0.00005 -0.02434 -0.07356 -0.09967 1.32702 A34 1.98241 0.00015 0.00946 0.02790 0.03498 2.01738 A35 2.29781 -0.00001 0.02682 0.08826 0.11567 2.41348 A36 1.63828 0.00021 0.00282 0.03160 0.03288 1.67116 A37 1.72194 0.00003 0.02550 0.07344 0.09976 1.82170 A38 1.98846 0.00009 0.01244 0.02956 0.03913 2.02759 A39 1.83129 0.00016 -0.01600 -0.03384 -0.04831 1.78298 A40 2.00286 -0.00012 -0.02304 -0.06063 -0.08094 1.92192 A41 1.53719 0.00020 -0.01413 -0.01244 -0.02743 1.50976 A42 1.41711 0.00000 -0.02583 -0.07436 -0.10277 1.31434 A43 1.86329 0.00006 -0.00852 -0.02786 -0.04206 1.82123 A44 2.17054 0.00004 0.00425 0.02786 0.03018 2.20072 A45 2.11757 -0.00006 -0.00472 -0.00535 -0.01381 2.10376 A46 1.08362 0.00044 -0.01190 0.02087 0.00974 1.09335 A47 1.54002 0.00019 -0.01241 -0.00452 -0.01726 1.52276 A48 1.63829 0.00023 0.00412 0.04225 0.04663 1.68492 A49 2.10571 0.00007 0.00026 0.00349 0.00367 2.10938 A50 2.10265 -0.00005 -0.00025 -0.00240 -0.00274 2.09991 A51 2.07288 -0.00001 0.00003 0.00013 0.00013 2.07301 A52 2.13532 0.00002 -0.00004 0.00002 0.00001 2.13533 A53 2.03098 0.00000 0.00002 0.00018 0.00019 2.03117 A54 2.11689 -0.00002 0.00001 -0.00020 -0.00020 2.11669 A55 2.13533 0.00001 -0.00003 -0.00009 -0.00010 2.13523 A56 2.03090 -0.00002 0.00001 -0.00003 -0.00003 2.03088 A57 2.11695 0.00002 0.00002 0.00012 0.00013 2.11708 A58 2.07387 -0.00002 0.00002 -0.00014 -0.00012 2.07376 A59 2.09181 0.00002 -0.00003 0.00011 0.00009 2.09190 A60 2.11750 0.00000 0.00001 0.00002 0.00003 2.11753 A61 2.07384 0.00000 0.00001 -0.00003 -0.00002 2.07382 A62 2.09190 0.00000 -0.00001 0.00005 0.00004 2.09194 A63 2.11744 0.00000 0.00000 -0.00003 -0.00003 2.11742 A64 2.07512 0.00000 0.00001 0.00009 0.00009 2.07522 A65 2.10405 0.00000 0.00000 -0.00005 -0.00004 2.10401 A66 2.10401 0.00000 -0.00001 -0.00005 -0.00005 2.10396 D1 -0.21379 -0.00007 0.01764 0.06377 0.08347 -0.13031 D2 1.04299 0.00009 0.02304 0.10307 0.12383 1.16682 D3 2.16847 -0.00023 -0.01502 -0.05253 -0.05711 2.11136 D4 -2.85794 -0.00006 -0.00962 -0.01323 -0.01675 -2.87469 D5 0.33297 0.00014 0.00259 0.00052 0.00206 0.33503 D6 -0.85741 -0.00009 0.00814 -0.01853 -0.01001 -0.86743 D7 -2.32248 0.00027 -0.00986 0.03287 0.02619 -2.29628 D8 2.77033 0.00005 -0.00431 0.01382 0.01412 2.78445 D9 -0.63322 -0.00034 -0.01380 -0.09970 -0.11372 -0.74694 D10 0.56269 -0.00002 -0.00490 -0.05794 -0.05970 0.50299 D11 3.02770 -0.00013 0.01526 -0.01554 0.00100 3.02869 D12 -2.05958 0.00019 0.02416 0.02622 0.05501 -2.00457 D13 0.44524 0.00026 -0.01789 0.00699 -0.00788 0.43735 D14 -0.64217 0.00000 -0.00860 0.01092 0.00178 -0.64039 D15 -2.93771 0.00023 -0.00132 0.00894 0.00844 -2.92927 D16 2.25807 -0.00003 0.00797 0.01287 0.01811 2.27618 D17 2.93919 0.00030 0.02835 0.12382 0.14963 3.08881 D18 -0.13458 0.00025 0.02760 0.10247 0.12752 -0.00706 D19 0.35628 -0.00018 0.01083 -0.02883 -0.01871 0.33757 D20 -2.71750 -0.00023 0.01009 -0.05018 -0.04081 -2.75831 D21 -1.17957 0.00002 -0.01978 -0.05158 -0.07345 -1.25302 D22 2.02984 -0.00003 -0.02053 -0.07293 -0.09555 1.93429 D23 -2.22814 -0.00003 -0.01033 0.00419 -0.00079 -2.22893 D24 0.98128 -0.00008 -0.01107 -0.01716 -0.02289 0.95838 D25 -0.04490 0.00052 0.02043 0.12353 0.14168 0.09678 D26 1.30562 -0.00026 0.02641 0.03960 0.06413 1.36974 D27 0.14785 -0.00052 -0.00293 -0.07127 -0.07589 0.07195 D28 -1.14048 0.00023 0.00146 0.02966 0.03051 -1.10997 D29 0.52048 0.00009 0.00088 -0.00202 -0.00275 0.51774 D30 -0.49764 -0.00009 0.00263 -0.00672 -0.00434 -0.50197 D31 0.49660 0.00005 -0.02078 -0.04516 -0.06686 0.42975 D32 -0.74980 -0.00013 -0.02165 -0.06923 -0.08935 -0.83915 D33 -1.33372 0.00012 -0.01096 -0.01096 -0.02262 -1.35634 D34 -0.37043 0.00010 -0.01481 -0.01965 -0.03513 -0.40556 D35 -0.16122 -0.00024 -0.00512 -0.03719 -0.04254 -0.20375 D36 0.80207 -0.00026 -0.00897 -0.04588 -0.05504 0.74703 D37 0.95034 -0.00054 -0.02808 -0.15449 -0.18542 0.76493 D38 -0.01479 -0.00050 -0.02630 -0.13866 -0.16555 -0.18033 D39 -0.06323 0.00016 -0.01761 -0.03337 -0.05517 -0.11840 D40 -1.02836 0.00021 -0.01582 -0.01755 -0.03530 -1.06366 D41 -2.03275 0.00033 -0.00667 -0.00143 -0.01013 -2.04288 D42 -1.08887 0.00034 -0.03408 -0.05141 -0.08383 -1.17270 D43 -0.03834 -0.00026 0.02371 0.00965 0.02952 -0.00882 D44 0.90553 -0.00024 -0.00369 -0.04033 -0.04418 0.86136 D45 0.16051 0.00025 0.00502 0.03708 0.04224 0.20275 D46 -0.84779 0.00023 0.00052 0.01406 0.01476 -0.83304 D47 1.30823 -0.00008 0.00451 -0.00384 0.00084 1.30906 D48 0.29992 -0.00010 0.00002 -0.02686 -0.02664 0.27328 D49 1.30028 -0.00014 0.00507 -0.01010 -0.00436 1.29592 D50 0.31047 -0.00014 0.00429 -0.02716 -0.02230 0.28817 D51 0.16456 0.00025 0.00570 0.03963 0.04608 0.21064 D52 -0.82525 0.00026 0.00492 0.02257 0.02814 -0.79711 D53 -1.11600 0.00050 -0.00009 0.06439 0.06566 -1.05034 D54 -0.17893 0.00043 -0.00652 0.03308 0.02696 -0.15197 D55 0.00442 -0.00019 0.00773 0.00396 0.01155 0.01597 D56 0.94150 -0.00025 0.00130 -0.02735 -0.02715 0.91435 D57 2.09436 -0.00022 0.01724 0.05248 0.07398 2.16835 D58 0.81406 -0.00029 -0.01202 -0.06166 -0.07310 0.74096 D59 0.22543 0.00034 0.00803 0.09493 0.10417 0.32960 D60 -1.05488 0.00028 -0.02124 -0.01921 -0.04292 -1.09779 D61 -0.16538 -0.00025 -0.00585 -0.03909 -0.04574 -0.21111 D62 0.77541 -0.00032 -0.01299 -0.05744 -0.07211 0.70330 D63 -1.35359 0.00014 -0.01222 -0.01899 -0.03137 -1.38496 D64 -0.41280 0.00007 -0.01936 -0.03733 -0.05774 -0.47055 D65 -1.73602 -0.00018 -0.01464 -0.09008 -0.10453 -1.84055 D66 -0.21653 0.00001 0.01516 0.05769 0.07623 -0.14031 D67 -0.99735 -0.00005 -0.01964 -0.08633 -0.10539 -1.10274 D68 0.52213 0.00014 0.01017 0.06143 0.07537 0.59751 D69 1.60589 0.00023 -0.00686 0.04853 0.03995 1.64585 D70 0.37331 0.00011 0.01173 0.04907 0.05938 0.43270 D71 0.89867 0.00009 0.00327 0.05350 0.05572 0.95439 D72 -0.33391 -0.00003 0.02186 0.05404 0.07515 -0.25876 D73 0.05450 0.00006 0.00910 0.03067 0.04022 0.09472 D74 1.10830 0.00010 0.00921 0.04099 0.05158 1.15988 D75 -1.01110 -0.00001 0.00726 0.01851 0.02557 -0.98553 D76 0.04270 0.00003 0.00737 0.02883 0.03693 0.07963 D77 -1.12737 0.00007 -0.01526 -0.05300 -0.07205 -1.19942 D78 -0.16230 -0.00010 -0.02551 -0.09056 -0.11852 -0.28082 D79 -0.04279 -0.00002 -0.00739 -0.02836 -0.03593 -0.07872 D80 0.92228 -0.00019 -0.01764 -0.06591 -0.08240 0.83987 D81 0.94456 -0.00014 -0.01595 -0.05800 -0.07379 0.87078 D82 -0.13541 -0.00012 -0.02522 -0.08707 -0.11447 -0.24988 D83 -0.04313 -0.00002 -0.00745 -0.02863 -0.03639 -0.07951 D84 -1.12310 0.00000 -0.01672 -0.05770 -0.07707 -1.20017 D85 0.07024 0.00004 0.01172 0.03337 0.04540 0.11563 D86 1.12001 0.00012 0.00973 0.03869 0.04916 1.16917 D87 -1.00710 -0.00004 0.00937 0.02355 0.03320 -0.97390 D88 0.04268 0.00003 0.00737 0.02886 0.03696 0.07963 D89 -1.54679 -0.00014 0.01313 0.05284 0.06774 -1.47905 D90 -0.63398 0.00005 -0.00421 0.03165 0.02672 -0.60726 D91 -0.38687 -0.00002 0.03134 0.08581 0.12329 -0.26359 D92 0.52594 0.00016 0.01400 0.06463 0.08226 0.60820 D93 1.73798 0.00025 0.01910 0.05584 0.07478 1.81276 D94 0.66647 0.00001 0.00985 0.00220 0.01315 0.67962 D95 0.77891 0.00025 0.03488 0.12206 0.15501 0.93392 D96 -0.29260 0.00001 0.02564 0.06842 0.09338 -0.19922 D97 -3.07481 -0.00004 -0.00073 -0.02081 -0.02158 -3.09639 D98 0.06506 -0.00003 -0.00060 -0.01991 -0.02054 0.04452 D99 0.00010 0.00000 0.00000 0.00008 0.00008 0.00018 D100 3.13997 0.00001 0.00013 0.00098 0.00111 3.14109 D101 3.07499 0.00005 0.00076 0.02113 0.02185 3.09684 D102 -0.06444 0.00004 0.00070 0.02018 0.02085 -0.04359 D103 -0.00004 0.00000 0.00001 0.00005 0.00007 0.00003 D104 -3.13947 -0.00001 -0.00004 -0.00091 -0.00094 -3.14041 D105 -0.00008 0.00000 0.00000 -0.00008 -0.00009 -0.00017 D106 3.14141 0.00000 0.00003 0.00009 0.00012 3.14153 D107 -3.13988 -0.00001 -0.00013 -0.00102 -0.00117 -3.14105 D108 0.00162 -0.00001 -0.00011 -0.00085 -0.00097 0.00065 D109 -0.00003 0.00000 -0.00002 -0.00017 -0.00020 -0.00023 D110 -3.14141 0.00000 -0.00002 -0.00027 -0.00030 3.14148 D111 3.13929 0.00001 0.00004 0.00083 0.00085 3.14015 D112 -0.00208 0.00001 0.00004 0.00073 0.00076 -0.00133 D113 0.00001 0.00000 -0.00001 -0.00004 -0.00005 -0.00004 D114 3.14093 0.00000 0.00001 0.00027 0.00028 3.14121 D115 -3.14149 0.00000 -0.00003 -0.00022 -0.00026 3.14144 D116 -0.00056 0.00000 -0.00001 0.00009 0.00007 -0.00049 D117 0.00004 0.00000 0.00002 0.00016 0.00018 0.00023 D118 -3.14088 0.00000 0.00000 -0.00015 -0.00015 -3.14103 D119 3.14142 0.00000 0.00002 0.00026 0.00028 -3.14148 D120 0.00049 0.00000 0.00000 -0.00004 -0.00005 0.00045 Item Value Threshold Converged? Maximum Force 0.001017 0.000002 NO RMS Force 0.000249 0.000001 NO Maximum Displacement 0.238920 0.000006 NO RMS Displacement 0.046289 0.000004 NO Predicted change in Energy=-1.562631D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Sep 20 12:43:46 2008, MaxMem= 1009254400 cpu: 2.3 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -0.268965 -0.769879 0.072353 2 47 0 0.146857 1.172126 7.143819 3 47 0 1.525214 -0.037429 4.935881 4 47 0 -1.449744 -0.157164 4.916425 5 47 0 0.088373 -2.523835 4.730106 6 47 0 1.310127 -1.341058 2.357133 7 47 0 -1.494418 -1.710322 2.415895 8 47 0 -1.181040 1.071474 2.282730 9 47 0 1.629852 1.473784 2.441419 10 47 0 -0.086615 2.322741 4.591078 11 7 0 -0.124771 -0.247107 -2.245887 12 6 0 -1.247123 -0.102398 -2.999171 13 6 0 1.087864 -0.140318 -2.851131 14 6 0 -1.197977 0.153239 -4.380175 15 1 0 -2.194342 -0.195580 -2.476421 16 6 0 1.221678 0.114179 -4.226718 17 1 0 1.957799 -0.263717 -2.212992 18 6 0 0.058472 0.263563 -5.005595 19 1 0 -2.119956 0.261658 -4.942858 20 1 0 2.210309 0.191740 -4.668353 21 1 0 0.129294 0.460430 -6.071835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 7.345060 0.000000 3 Ag 5.235404 2.870171 0.000000 4 Ag 5.023414 3.045887 2.977430 0.000000 5 Ag 4.989860 4.414697 2.879074 2.828718 0.000000 6 Ag 2.835488 5.530067 2.897525 3.945689 2.919357 7 Ag 2.806841 5.775426 4.274000 2.943967 2.919349 8 Ag 3.017984 5.040201 3.948757 2.918578 4.530706 9 Ag 3.775182 4.939923 2.918399 4.274290 4.857489 10 Ag 5.478725 2.809788 2.878764 2.848491 4.851726 11 N 2.380824 9.500241 7.371852 7.284391 7.341213 12 C 3.291897 10.317355 8.405660 7.918378 8.209057 13 C 3.283915 10.124575 7.799962 8.171576 8.009700 14 C 4.641145 11.646851 9.707782 9.305187 9.582205 15 H 3.245481 9.995041 8.294717 7.430348 7.909841 16 C 4.635255 11.470117 9.168878 9.529280 9.405753 17 H 3.230709 9.638001 7.165523 7.902613 7.537208 18 C 5.192377 12.183659 10.053600 10.044810 10.126913 19 H 5.444500 12.331064 10.534049 9.890907 10.305431 20 H 5.435606 12.031059 9.631364 10.265753 10.010394 21 H 6.278800 13.234815 11.107037 11.118302 11.206670 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.829360 0.000000 8 Ag 3.468683 2.802557 0.000000 9 Ag 2.834195 4.460969 2.843967 0.000000 10 Ag 4.512740 4.793634 2.844628 2.878893 0.000000 11 N 4.944033 5.074362 4.833501 5.292542 7.304086 12 C 6.063316 5.654159 5.411175 6.353058 8.052326 13 C 5.349504 6.072451 5.742203 5.559690 7.926698 14 C 7.342672 7.053178 6.725901 7.501640 9.296519 15 H 6.079200 5.169052 5.028093 6.449525 7.793202 16 C 6.743340 7.404748 7.004455 6.817564 9.183840 17 H 4.739852 5.952904 5.643276 4.978956 7.560739 18 C 7.638797 7.834935 7.436988 7.706613 9.816181 19 H 8.223384 7.644034 7.331199 8.370057 9.963859 20 H 7.246879 8.217628 7.784134 7.247718 9.775177 21 H 8.699841 8.910117 8.478745 8.703680 10.826474 11 12 13 14 15 11 N 0.000000 12 C 1.359430 0.000000 13 C 1.359488 2.339983 0.000000 14 C 2.422237 1.405325 2.765723 0.000000 15 H 2.083008 1.085898 3.303988 2.176855 0.000000 16 C 2.422219 2.765639 1.405316 2.424831 3.850803 17 H 2.082896 3.303880 1.085926 3.850903 4.161046 18 C 2.812534 2.421620 2.421670 1.407830 3.417997 19 H 3.393119 2.161549 3.850586 1.085547 2.509564 20 H 3.393159 3.850522 2.161583 3.420664 4.935132 21 H 3.899107 3.413586 3.413604 2.172033 4.330893 16 17 18 19 20 16 C 0.000000 17 H 2.177101 0.000000 18 C 1.407840 3.418201 0.000000 19 H 3.420691 4.935207 2.179332 0.000000 20 H 1.085563 2.509980 2.179288 4.339521 0.000000 21 H 2.172015 4.331107 1.086573 2.524525 2.524397 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag10N Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.1376233 0.0543622 0.0494588 Leave Link 202 at Sat Sep 20 12:43:57 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3246.5362669129 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Sep 20 12:44:08 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6705 LenP2D= 27493. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 5 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1754 NPtTot= 721910 NUsed= 734273 NTot= 734305 NSgBfM= 304 304 304 304. Leave Link 302 at Sat Sep 20 12:44:33 2008, MaxMem= 1009254400 cpu: 58.0 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Sep 20 12:44:44 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 13374.9762230033 Leave Link 401 at Sat Sep 20 12:45:12 2008, MaxMem= 1009254400 cpu: 67.5 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 734272 words used for storage of precomputed grid. IEnd= 1078070 IEndB= 1078070 NGot=1009254400 MDV=1008285691 LenX=1008285691 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.30346386201 DIIS: error= 3.55D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.30346386201 IErMin= 1 ErrMin= 3.55D-03 ErrMax= 3.55D-03 EMaxC= 1.00D-01 BMatC= 1.75D-03 BMatP= 1.75D-03 IDIUse=3 WtCom= 9.64D-01 WtEn= 3.55D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.112 Goal= None Shift= 0.000 GapD= 0.112 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=8.49D-04 MaxDP=2.47D-02 OVMax= 3.11D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 8.49D-04 CP: 1.00D+00 E= -1706.30775970589 Delta-E= -0.004295843876 Rises=F Damp=F DIIS: error= 2.90D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.30775970589 IErMin= 2 ErrMin= 2.90D-04 ErrMax= 2.90D-04 EMaxC= 1.00D-01 BMatC= 7.08D-05 BMatP= 1.75D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.90D-03 Coeff-Com: -0.454D-02 0.100D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.452D-02 0.100D+01 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.57D-04 MaxDP=4.23D-03 DE=-4.30D-03 OVMax= 6.33D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.56D-04 CP: 1.00D+00 1.02D+00 E= -1706.30773934097 Delta-E= 0.000020364918 Rises=F Damp=F DIIS: error= 3.42D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1706.30775970589 IErMin= 2 ErrMin= 2.90D-04 ErrMax= 3.42D-04 EMaxC= 1.00D-01 BMatC= 1.39D-04 BMatP= 7.08D-05 IDIUse=3 WtCom= 3.51D-01 WtEn= 6.49D-01 Coeff-Com: -0.354D-01 0.613D+00 0.422D+00 Coeff-En: 0.000D+00 0.544D+00 0.456D+00 Coeff: -0.124D-01 0.568D+00 0.444D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=9.49D-05 MaxDP=3.35D-03 DE= 2.04D-05 OVMax= 4.55D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 5.50D-05 CP: 1.00D+00 1.05D+00 5.31D-01 E= -1706.30788301796 Delta-E= -0.000143676989 Rises=F Damp=F DIIS: error= 9.50D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.30788301796 IErMin= 4 ErrMin= 9.50D-05 ErrMax= 9.50D-05 EMaxC= 1.00D-01 BMatC= 5.97D-06 BMatP= 7.08D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.137D-01 0.173D+00 0.224D+00 0.617D+00 Coeff: -0.137D-01 0.173D+00 0.224D+00 0.617D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.75D-05 MaxDP=9.28D-04 DE=-1.44D-04 OVMax= 1.93D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 2.25D-05 CP: 1.00D+00 1.05D+00 5.87D-01 7.63D-01 E= -1706.30788915581 Delta-E= -0.000006137853 Rises=F Damp=F DIIS: error= 8.46D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.30788915581 IErMin= 5 ErrMin= 8.46D-05 ErrMax= 8.46D-05 EMaxC= 1.00D-01 BMatC= 1.41D-06 BMatP= 5.97D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.331D-02 0.147D-01 0.827D-01 0.434D+00 0.472D+00 Coeff: -0.331D-02 0.147D-01 0.827D-01 0.434D+00 0.472D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.28D-05 MaxDP=3.78D-04 DE=-6.14D-06 OVMax= 1.11D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 7.86D-06 CP: 1.00D+00 1.05D+00 5.99D-01 8.71D-01 6.51D-01 E= -1706.30789184578 Delta-E= -0.000002689970 Rises=F Damp=F DIIS: error= 2.01D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.30789184578 IErMin= 6 ErrMin= 2.01D-05 ErrMax= 2.01D-05 EMaxC= 1.00D-01 BMatC= 1.95D-07 BMatP= 1.41D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.398D-03-0.243D-01 0.159D-01 0.190D+00 0.308D+00 0.510D+00 Coeff: 0.398D-03-0.243D-01 0.159D-01 0.190D+00 0.308D+00 0.510D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=4.19D-06 MaxDP=1.48D-04 DE=-2.69D-06 OVMax= 4.79D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.50D-06 CP: 1.00D+00 1.05D+00 6.06D-01 8.86D-01 7.54D-01 CP: 7.52D-01 E= -1706.30789215163 Delta-E= -0.000000305848 Rises=F Damp=F DIIS: error= 1.63D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.30789215163 IErMin= 7 ErrMin= 1.63D-05 ErrMax= 1.63D-05 EMaxC= 1.00D-01 BMatC= 2.85D-08 BMatP= 1.95D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.771D-03-0.187D-01-0.198D-02 0.605D-01 0.142D+00 0.319D+00 Coeff-Com: 0.498D+00 Coeff: 0.771D-03-0.187D-01-0.198D-02 0.605D-01 0.142D+00 0.319D+00 Coeff: 0.498D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.61D-06 MaxDP=6.10D-05 DE=-3.06D-07 OVMax= 1.85D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.08D-06 CP: 1.00D+00 1.05D+00 6.09D-01 9.04D-01 7.45D-01 CP: 8.07D-01 9.27D-01 E= -1706.30789218792 Delta-E= -0.000000036289 Rises=F Damp=F DIIS: error= 6.85D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1706.30789218792 IErMin= 8 ErrMin= 6.85D-06 ErrMax= 6.85D-06 EMaxC= 1.00D-01 BMatC= 5.12D-09 BMatP= 2.85D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.412D-03-0.655D-02-0.508D-02-0.659D-02 0.184D-01 0.744D-01 Coeff-Com: 0.323D+00 0.602D+00 Coeff: 0.412D-03-0.655D-02-0.508D-02-0.659D-02 0.184D-01 0.744D-01 Coeff: 0.323D+00 0.602D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=8.33D-07 MaxDP=2.15D-05 DE=-3.63D-08 OVMax= 1.15D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 4.77D-07 CP: 1.00D+00 1.05D+00 6.10D-01 9.08D-01 7.71D-01 CP: 8.18D-01 1.02D+00 9.23D-01 E= -1706.30789219838 Delta-E= -0.000000010457 Rises=F Damp=F DIIS: error= 1.42D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1706.30789219838 IErMin= 9 ErrMin= 1.42D-06 ErrMax= 1.42D-06 EMaxC= 1.00D-01 BMatC= 5.53D-10 BMatP= 5.12D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.985D-04-0.653D-03-0.203D-02-0.106D-01-0.110D-01-0.251D-02 Coeff-Com: 0.825D-01 0.310D+00 0.634D+00 Coeff: 0.985D-04-0.653D-03-0.203D-02-0.106D-01-0.110D-01-0.251D-02 Coeff: 0.825D-01 0.310D+00 0.634D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=3.12D-07 MaxDP=9.67D-06 DE=-1.05D-08 OVMax= 5.28D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 2.07D-07 CP: 1.00D+00 1.05D+00 6.10D-01 9.10D-01 7.73D-01 CP: 8.32D-01 1.05D+00 1.01D+00 8.25D-01 E= -1706.30789219868 Delta-E= -0.000000000307 Rises=F Damp=F DIIS: error= 8.64D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1706.30789219868 IErMin=10 ErrMin= 8.64D-07 ErrMax= 8.64D-07 EMaxC= 1.00D-01 BMatC= 1.99D-10 BMatP= 5.53D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.328D-05 0.711D-03-0.498D-03-0.631D-02-0.118D-01-0.158D-01 Coeff-Com: -0.827D-03 0.110D+00 0.434D+00 0.491D+00 Coeff: -0.328D-05 0.711D-03-0.498D-03-0.631D-02-0.118D-01-0.158D-01 Coeff: -0.827D-03 0.110D+00 0.434D+00 0.491D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.56D-07 MaxDP=4.14D-06 DE=-3.07D-10 OVMax= 1.44D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 7.87D-08 CP: 1.00D+00 1.05D+00 6.10D-01 9.10D-01 7.74D-01 CP: 8.40D-01 1.07D+00 1.02D+00 9.14D-01 5.26D-01 E= -1706.30789219732 Delta-E= 0.000000001362 Rises=F Damp=F DIIS: error= 3.32D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -1706.30789219868 IErMin=11 ErrMin= 3.32D-07 ErrMax= 3.32D-07 EMaxC= 1.00D-01 BMatC= 2.88D-11 BMatP= 1.99D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.183D-04 0.576D-03 0.426D-04-0.222D-02-0.561D-02-0.967D-02 Coeff-Com: -0.139D-01 0.191D-01 0.186D+00 0.325D+00 0.500D+00 Coeff: -0.183D-04 0.576D-03 0.426D-04-0.222D-02-0.561D-02-0.967D-02 Coeff: -0.139D-01 0.191D-01 0.186D+00 0.325D+00 0.500D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=5.56D-08 MaxDP=1.47D-06 DE= 1.36D-09 OVMax= 6.02D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 2.81D-08 CP: 1.00D+00 1.05D+00 6.11D-01 9.10D-01 7.74D-01 CP: 8.40D-01 1.07D+00 1.03D+00 9.01D-01 6.47D-01 CP: 6.24D-01 E= -1706.30789220028 Delta-E= -0.000000002959 Rises=F Damp=F DIIS: error= 8.49D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1706.30789220028 IErMin=12 ErrMin= 8.49D-08 ErrMax= 8.49D-08 EMaxC= 1.00D-01 BMatC= 2.05D-12 BMatP= 2.88D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.863D-05 0.206D-03 0.720D-04-0.420D-03-0.143D-02-0.326D-02 Coeff-Com: -0.609D-02-0.375D-02 0.405D-01 0.972D-01 0.265D+00 0.612D+00 Coeff: -0.863D-05 0.206D-03 0.720D-04-0.420D-03-0.143D-02-0.326D-02 Coeff: -0.609D-02-0.375D-02 0.405D-01 0.972D-01 0.265D+00 0.612D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.85D-08 MaxDP=1.08D-06 DE=-2.96D-09 OVMax= 2.28D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.20D-08 CP: 1.00D+00 1.05D+00 6.11D-01 9.10D-01 7.75D-01 CP: 8.40D-01 1.07D+00 1.03D+00 9.16D-01 6.37D-01 CP: 6.88D-01 7.70D-01 E= -1706.30789219816 Delta-E= 0.000000002121 Rises=F Damp=F DIIS: error= 2.36D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -1706.30789220028 IErMin=13 ErrMin= 2.36D-08 ErrMax= 2.36D-08 EMaxC= 1.00D-01 BMatC= 3.02D-13 BMatP= 2.05D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.238D-05 0.395D-04 0.317D-04 0.521D-04-0.107D-03-0.444D-03 Coeff-Com: -0.171D-02-0.385D-02 0.247D-03 0.115D-01 0.731D-01 0.336D+00 Coeff-Com: 0.585D+00 Coeff: -0.238D-05 0.395D-04 0.317D-04 0.521D-04-0.107D-03-0.444D-03 Coeff: -0.171D-02-0.385D-02 0.247D-03 0.115D-01 0.731D-01 0.336D+00 Coeff: 0.585D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=6.56D-09 MaxDP=3.57D-07 DE= 2.12D-09 OVMax= 7.71D-07 Cycle 14 Pass 1 IDiag 1: RMSU= 3.88D-09 CP: 1.00D+00 1.05D+00 6.11D-01 9.10D-01 7.75D-01 CP: 8.40D-01 1.07D+00 1.03D+00 9.16D-01 6.42D-01 CP: 6.91D-01 8.53D-01 7.07D-01 E= -1706.30789219409 Delta-E= 0.000000004070 Rises=F Damp=F DIIS: error= 9.86D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=12 EnMin= -1706.30789220028 IErMin=14 ErrMin= 9.86D-09 ErrMax= 9.86D-09 EMaxC= 1.00D-01 BMatC= 5.31D-14 BMatP= 3.02D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.174D-06-0.725D-05 0.888D-05 0.943D-04 0.146D-03 0.224D-03 Coeff-Com: -0.125D-03-0.172D-02-0.607D-02-0.779D-02 0.500D-02 0.123D+00 Coeff-Com: 0.351D+00 0.537D+00 Coeff: -0.174D-06-0.725D-05 0.888D-05 0.943D-04 0.146D-03 0.224D-03 Coeff: -0.125D-03-0.172D-02-0.607D-02-0.779D-02 0.500D-02 0.123D+00 Coeff: 0.351D+00 0.537D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=2.24D-09 MaxDP=6.18D-08 DE= 4.07D-09 OVMax= 2.22D-07 Cycle 15 Pass 1 IDiag 1: RMSU= 1.63D-09 CP: 1.00D+00 1.05D+00 6.11D-01 9.10D-01 7.75D-01 CP: 8.40D-01 1.07D+00 1.03D+00 9.16D-01 6.44D-01 CP: 6.96D-01 8.60D-01 7.78D-01 7.91D-01 E= -1706.30789219929 Delta-E= -0.000000005203 Rises=F Damp=F DIIS: error= 6.42D-09 at cycle 15 NSaved= 15. NSaved=15 IEnMin=12 EnMin= -1706.30789220028 IErMin=15 ErrMin= 6.42D-09 ErrMax= 6.42D-09 EMaxC= 1.00D-01 BMatC= 7.33D-15 BMatP= 5.31D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.159D-06-0.892D-05 0.184D-05 0.500D-04 0.102D-03 0.185D-03 Coeff-Com: 0.118D-03-0.723D-03-0.403D-02-0.630D-02-0.550D-02 0.344D-01 Coeff-Com: 0.146D+00 0.321D+00 0.515D+00 Coeff: 0.159D-06-0.892D-05 0.184D-05 0.500D-04 0.102D-03 0.185D-03 Coeff: 0.118D-03-0.723D-03-0.403D-02-0.630D-02-0.550D-02 0.344D-01 Coeff: 0.146D+00 0.321D+00 0.515D+00 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.05D-09 MaxDP=3.58D-08 DE=-5.20D-09 OVMax= 9.15D-08 SCF Done: E(RB+HF-LYP) = -1706.30789220 A.U. after 15 cycles Convg = 0.1054D-08 -V/T = 3.1695 S**2 = 0.0000 KE= 7.865085317456D+02 PE=-1.020271200981D+04 EE= 4.463359318952D+03 Leave Link 502 at Sat Sep 20 12:58:46 2008, MaxMem= 1009254400 cpu: 3198.9 (Enter /share/apps//g03/l801.exe) Range of M.O.s used for correlation: 1 284 NBasis= 284 NAE= 116 NBE= 116 NFC= 0 NFV= 0 NROrb= 284 NOA= 116 NOB= 116 NVA= 168 NVB= 168 **** Warning!!: The largest alpha MO coefficient is 0.11309656D+02 **** Warning!!: The smallest alpha delta epsilon is 0.61085106D-01 Leave Link 801 at Sat Sep 20 12:58:57 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l1101.exe) Using compressed storage, NAtomX= 21. Will process 22 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6705 LenP2D= 27493. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Sat Sep 20 12:59:32 2008, MaxMem= 1009254400 cpu: 97.1 (Enter /share/apps//g03/l1102.exe) Use density number 0. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sat Sep 20 12:59:43 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 21. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 1009254230. G2DrvN: will do 22 centers at a time, making 1 passes doing MaxLOS=2. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Sat Sep 20 13:33:54 2008, MaxMem= 1009254400 cpu: 8136.3 (Enter /share/apps//g03/l1002.exe) Minotr: Closed-shell wavefunction. DoAtom=TTTTTTTTTTTTTTTTTTTTT Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F. MDV= 1009254209 using IRadAn= 1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 66 IRICut= 66 DoRegI=T DoRafI=T ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. There are 66 degrees of freedom in the 1st order CPHF. 63 vectors were produced by pass 0. AX will form 63 AO Fock derivatives at one time. 63 vectors were produced by pass 1. 63 vectors were produced by pass 2. 63 vectors were produced by pass 3. 63 vectors were produced by pass 4. 59 vectors were produced by pass 5. 32 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 3.18D-15 Conv= 1.00D-12. Inverted reduced A of dimension 415 with in-core refinement. Isotropic polarizability for W= 0.000000 510.46 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Sat Sep 20 14:24:25 2008, MaxMem= 1009254400 cpu: 12005.8 (Enter /share/apps//g03/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 7261 LenP2D= 41283. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Sat Sep 20 14:25:28 2008, MaxMem= 1009254400 cpu: 209.2 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Sep 20 14:25:39 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral second derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sat Sep 20 15:06:48 2008, MaxMem= 1009254400 cpu: 9807.9 (Enter /share/apps//g03/l716.exe) Dipole =-6.92947739D-03 4.99018699D-02-3.74340179D+00 Polarizability= 3.94723104D+02 1.54960361D+01 4.33451346D+02 9.75009264D+00 4.55612541D+01 7.03195670D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000525723 -0.001320885 -0.001000229 2 47 0.000305848 0.000752315 0.000281293 3 47 0.000530618 -0.000840800 0.000573713 4 47 -0.000761312 -0.000362363 0.000263077 5 47 0.000295933 -0.000342961 -0.000419171 6 47 -0.000033175 0.000948719 -0.000305749 7 47 -0.000545337 0.000147933 0.000330999 8 47 0.000630178 0.000096349 -0.000144744 9 47 0.000788417 0.000497951 0.000665460 10 47 -0.000684379 0.000221581 -0.000257176 11 7 0.000014685 0.000087420 -0.000011838 12 6 -0.000000581 0.000062688 -0.000010253 13 6 0.000013911 0.000034495 0.000020223 14 6 -0.000014615 0.000021339 0.000013531 15 1 -0.000008555 -0.000013440 -0.000009497 16 6 -0.000004489 0.000018653 0.000012374 17 1 -0.000001410 -0.000010809 0.000002570 18 6 0.000003428 0.000000364 -0.000004951 19 1 -0.000001521 0.000001011 -0.000001061 20 1 -0.000000521 -0.000000146 0.000001255 21 1 -0.000001400 0.000000585 0.000000173 ------------------------------------------------------------------- Cartesian Forces: Max 0.001320885 RMS 0.000398438 Leave Link 716 at Sat Sep 20 15:06:59 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000783123 RMS 0.000111239 Search for a local minimum. Step number 11 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Trust test= 1.00D+00 RLast= 9.59D-01 DXMaxT set to 1.00D+00 Maximum step size ( 1.000) exceeded in linear search. -- Step size scaled by 0.521 Quartic linear search produced a step of 1.04295. Iteration 1 RMS(Cart)= 0.04241722 RMS(Int)= 0.01811047 Iteration 2 RMS(Cart)= 0.01832000 RMS(Int)= 0.00417047 Iteration 3 RMS(Cart)= 0.00113720 RMS(Int)= 0.00405581 Iteration 4 RMS(Cart)= 0.00000357 RMS(Int)= 0.00405581 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00405581 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.35830 0.00010 0.01648 0.00000 0.02769 5.38599 R2 5.30416 0.00016 -0.00354 0.00000 -0.00548 5.29868 R3 5.70316 0.00022 -0.02594 0.00000 -0.01694 5.68623 R4 7.13406 0.00078 0.54898 0.00000 0.53168 7.66574 R5 4.49911 0.00003 -0.00018 0.00000 -0.00018 4.49892 R6 5.42384 0.00013 -0.00671 0.00000 -0.00551 5.41833 R7 5.75589 0.00034 0.11517 0.00000 0.11845 5.87434 R8 8.34257 0.00024 0.18465 0.00000 0.18409 8.52666 R9 5.30973 0.00002 -0.03232 0.00000 -0.03180 5.27793 R10 5.44066 0.00006 0.02885 0.00000 0.03207 5.47273 R11 5.47553 0.00012 0.02116 0.00000 0.02062 5.49614 R12 5.51498 0.00010 0.03173 0.00000 0.02791 5.54288 R13 5.44008 0.00034 0.05940 0.00000 0.05223 5.49230 R14 5.34550 0.00018 0.00748 0.00000 0.00739 5.35290 R15 5.56329 0.00006 0.03429 0.00000 0.03470 5.59799 R16 5.51531 0.00014 0.04601 0.00000 0.04615 5.56147 R17 5.38287 0.00016 0.02586 0.00000 0.02313 5.40600 R18 5.51678 -0.00005 -0.02177 0.00000 -0.02285 5.49393 R19 5.51677 0.00002 -0.01590 0.00000 -0.01705 5.49972 R20 5.34672 0.00018 0.02177 0.00000 0.01467 5.36138 R21 5.35585 -0.00015 -0.03517 0.00000 -0.02739 5.32847 R22 5.29607 -0.00005 -0.05146 0.00000 -0.04734 5.24872 R23 5.37432 0.00011 0.03468 0.00000 0.04226 5.41657 R24 5.37557 -0.00008 -0.05433 0.00000 -0.05044 5.32512 R25 5.44032 0.00007 -0.01474 0.00000 -0.01634 5.42398 R26 2.56895 0.00002 -0.00020 0.00000 -0.00018 2.56877 R27 2.56906 -0.00001 -0.00018 0.00000 -0.00016 2.56890 R28 2.65568 -0.00001 -0.00005 0.00000 -0.00005 2.65563 R29 2.05205 0.00000 0.00002 0.00000 0.00002 2.05207 R30 2.65566 -0.00001 -0.00007 0.00000 -0.00007 2.65559 R31 2.05210 0.00000 0.00004 0.00000 0.00004 2.05214 R32 2.66041 0.00001 -0.00011 0.00000 -0.00013 2.66028 R33 2.05139 0.00000 -0.00001 0.00000 -0.00001 2.05138 R34 2.66043 0.00001 -0.00009 0.00000 -0.00011 2.66032 R35 2.05142 0.00000 0.00000 0.00000 0.00000 2.05142 R36 2.05333 0.00000 0.00000 0.00000 0.00000 2.05333 A1 1.26721 -0.00015 -0.10052 0.00000 -0.10680 1.16040 A2 2.48997 -0.00003 -0.02671 0.00000 -0.03481 2.45517 A3 1.46537 -0.00006 -0.01863 0.00000 -0.01895 1.44642 A4 2.72138 0.00005 0.04887 0.00000 0.04921 2.77060 A5 2.21116 0.00004 0.01924 0.00000 0.01344 2.22459 A6 2.03765 0.00000 -0.02891 0.00000 -0.02966 2.00800 A7 1.05326 0.00010 0.00674 0.00000 0.00558 1.05884 A8 1.41517 -0.00006 -0.03031 0.00000 -0.03261 1.38257 A9 2.56549 -0.00013 -0.02487 0.00000 -0.03659 2.52890 A10 2.04488 -0.00009 -0.03586 0.00000 -0.03980 2.00508 A11 1.98668 -0.00007 0.00424 0.00000 0.00353 1.99021 A12 2.00430 -0.00014 -0.02842 0.00000 -0.03002 1.97427 A13 1.79333 -0.00017 -0.07443 0.00000 -0.07763 1.71570 A14 2.60475 -0.00009 0.00407 0.00000 0.00102 2.60577 A15 2.01298 -0.00011 -0.04656 0.00000 -0.04676 1.96623 A16 1.81596 -0.00015 -0.06741 0.00000 -0.06939 1.74657 A17 2.04954 -0.00013 -0.01299 0.00000 -0.01591 2.03363 A18 1.94933 -0.00005 -0.00709 0.00000 -0.00969 1.93964 A19 1.67065 -0.00003 -0.03868 0.00000 -0.04213 1.62852 A20 1.77961 0.00001 0.00019 0.00000 0.00004 1.77965 A21 1.09742 0.00013 0.01566 0.00000 0.01505 1.11247 A22 1.65748 0.00012 0.04416 0.00000 0.04360 1.70108 A23 1.51289 0.00003 -0.01682 0.00000 -0.02009 1.49280 A24 2.30210 0.00022 0.11080 0.00000 0.11150 2.41360 A25 2.09846 -0.00002 -0.01137 0.00000 -0.01766 2.08080 A26 1.68486 0.00008 0.03929 0.00000 0.04039 1.72525 A27 2.01022 0.00003 0.03751 0.00000 0.03611 2.04634 A28 1.81401 0.00012 0.10260 0.00000 0.10740 1.92141 A29 2.12443 0.00010 0.03722 0.00000 0.03459 2.15902 A30 2.11592 -0.00006 -0.00695 0.00000 -0.00922 2.10670 A31 1.50449 0.00001 -0.02920 0.00000 -0.03094 1.47355 A32 1.82724 -0.00007 -0.03779 0.00000 -0.04353 1.78370 A33 1.32702 -0.00014 -0.10395 0.00000 -0.10794 1.21908 A34 2.01738 0.00005 0.03648 0.00000 0.03096 2.04834 A35 2.41348 0.00015 0.12063 0.00000 0.12022 2.53370 A36 1.67116 0.00008 0.03429 0.00000 0.03177 1.70293 A37 1.82170 0.00012 0.10404 0.00000 0.10614 1.92784 A38 2.02759 0.00004 0.04081 0.00000 0.03665 2.06424 A39 1.78298 -0.00001 -0.05039 0.00000 -0.04756 1.73541 A40 1.92192 -0.00009 -0.08442 0.00000 -0.08066 1.84126 A41 1.50976 0.00002 -0.02861 0.00000 -0.03034 1.47942 A42 1.31434 -0.00011 -0.10718 0.00000 -0.11268 1.20166 A43 1.82123 -0.00004 -0.04387 0.00000 -0.05405 1.76717 A44 2.20072 0.00006 0.03148 0.00000 0.02850 2.22921 A45 2.10376 -0.00005 -0.01441 0.00000 -0.02039 2.08337 A46 1.09335 0.00010 0.01015 0.00000 0.01093 1.10428 A47 1.52276 0.00002 -0.01800 0.00000 -0.01934 1.50341 A48 1.68492 0.00009 0.04863 0.00000 0.04967 1.73459 A49 2.10938 0.00005 0.00383 0.00000 0.00365 2.11303 A50 2.09991 -0.00005 -0.00285 0.00000 -0.00304 2.09687 A51 2.07301 0.00000 0.00013 0.00000 0.00005 2.07306 A52 2.13533 0.00000 0.00001 0.00000 0.00005 2.13538 A53 2.03117 0.00001 0.00020 0.00000 0.00018 2.03134 A54 2.11669 -0.00001 -0.00021 0.00000 -0.00023 2.11646 A55 2.13523 0.00000 -0.00010 0.00000 -0.00006 2.13518 A56 2.03088 0.00000 -0.00003 0.00000 -0.00005 2.03082 A57 2.11708 0.00001 0.00013 0.00000 0.00011 2.11719 A58 2.07376 0.00000 -0.00012 0.00000 -0.00012 2.07364 A59 2.09190 0.00000 0.00009 0.00000 0.00009 2.09199 A60 2.11753 0.00000 0.00003 0.00000 0.00003 2.11756 A61 2.07382 0.00000 -0.00002 0.00000 -0.00001 2.07381 A62 2.09194 0.00000 0.00004 0.00000 0.00004 2.09198 A63 2.11742 0.00000 -0.00003 0.00000 -0.00003 2.11739 A64 2.07522 0.00000 0.00010 0.00000 0.00008 2.07530 A65 2.10401 0.00000 -0.00005 0.00000 -0.00004 2.10397 A66 2.10396 0.00000 -0.00005 0.00000 -0.00004 2.10392 D1 -0.13031 0.00009 0.08706 0.00000 0.09320 -0.03712 D2 1.16682 0.00016 0.12915 0.00000 0.12405 1.29087 D3 2.11136 -0.00007 -0.05956 0.00000 -0.03607 2.07529 D4 -2.87469 0.00000 -0.01747 0.00000 -0.00521 -2.87990 D5 0.33503 0.00002 0.00215 0.00000 0.00034 0.33536 D6 -0.86743 -0.00004 -0.01044 0.00000 -0.00876 -0.87618 D7 -2.29628 0.00008 0.02732 0.00000 0.03420 -2.26209 D8 2.78445 0.00003 0.01473 0.00000 0.02510 2.80955 D9 -0.74694 -0.00021 -0.11860 0.00000 -0.11758 -0.86452 D10 0.50299 -0.00010 -0.06227 0.00000 -0.05645 0.44654 D11 3.02869 -0.00006 0.00104 0.00000 0.00183 3.03052 D12 -2.00457 0.00006 0.05737 0.00000 0.06296 -1.94161 D13 0.43735 0.00007 -0.00822 0.00000 -0.00464 0.43272 D14 -0.64039 0.00002 0.00186 0.00000 0.00114 -0.63925 D15 -2.92927 0.00007 0.00881 0.00000 0.01171 -2.91756 D16 2.27618 0.00002 0.01889 0.00000 0.01749 2.29366 D17 3.08881 0.00022 0.15605 0.00000 0.15130 -3.04307 D18 -0.00706 0.00018 0.13300 0.00000 0.12824 0.12119 D19 0.33757 -0.00006 -0.01951 0.00000 -0.02164 0.31592 D20 -2.75831 -0.00010 -0.04256 0.00000 -0.04470 -2.80301 D21 -1.25302 -0.00007 -0.07661 0.00000 -0.07667 -1.32969 D22 1.93429 -0.00012 -0.09966 0.00000 -0.09973 1.83456 D23 -2.22893 0.00001 -0.00083 0.00000 0.00614 -2.22279 D24 0.95838 -0.00003 -0.02388 0.00000 -0.01692 0.94146 D25 0.09678 0.00023 0.14777 0.00000 0.13834 0.23512 D26 1.36974 0.00000 0.06688 0.00000 0.06377 1.43351 D27 0.07195 -0.00014 -0.07915 0.00000 -0.08300 -0.01104 D28 -1.10997 0.00008 0.03182 0.00000 0.02930 -1.08068 D29 0.51774 0.00001 -0.00287 0.00000 -0.00607 0.51166 D30 -0.50197 -0.00002 -0.00452 0.00000 -0.00488 -0.50685 D31 0.42975 -0.00009 -0.06973 0.00000 -0.07139 0.35835 D32 -0.83915 -0.00012 -0.09318 0.00000 -0.09072 -0.92986 D33 -1.35634 0.00002 -0.02360 0.00000 -0.02377 -1.38011 D34 -0.40556 -0.00001 -0.03664 0.00000 -0.03619 -0.44175 D35 -0.20375 -0.00007 -0.04436 0.00000 -0.04449 -0.24824 D36 0.74703 -0.00011 -0.05740 0.00000 -0.05691 0.69012 D37 0.76493 -0.00030 -0.19338 0.00000 -0.19577 0.56916 D38 -0.18033 -0.00027 -0.17266 0.00000 -0.16911 -0.34945 D39 -0.11840 -0.00003 -0.05754 0.00000 -0.06870 -0.18709 D40 -1.06366 0.00000 -0.03682 0.00000 -0.04204 -1.10570 D41 -2.04288 0.00003 -0.01057 0.00000 -0.01140 -2.05428 D42 -1.17270 -0.00002 -0.08743 0.00000 -0.08456 -1.25726 D43 -0.00882 -0.00005 0.03079 0.00000 0.02531 0.01648 D44 0.86136 -0.00010 -0.04608 0.00000 -0.04785 0.81350 D45 0.20275 0.00008 0.04405 0.00000 0.04403 0.24678 D46 -0.83304 0.00004 0.01539 0.00000 0.01593 -0.81710 D47 1.30906 -0.00002 0.00087 0.00000 0.00190 1.31096 D48 0.27328 -0.00007 -0.02778 0.00000 -0.02620 0.24708 D49 1.29592 -0.00004 -0.00455 0.00000 -0.00271 1.29321 D50 0.28817 -0.00008 -0.02326 0.00000 -0.02116 0.26701 D51 0.21064 0.00008 0.04806 0.00000 0.04883 0.25947 D52 -0.79711 0.00004 0.02934 0.00000 0.03039 -0.76672 D53 -1.05034 0.00012 0.06848 0.00000 0.07186 -0.97848 D54 -0.15197 0.00005 0.02812 0.00000 0.02845 -0.12352 D55 0.01597 -0.00002 0.01205 0.00000 0.01163 0.02760 D56 0.91435 -0.00009 -0.02832 0.00000 -0.03178 0.88256 D57 2.16835 0.00005 0.07716 0.00000 0.08402 2.25237 D58 0.74096 -0.00014 -0.07624 0.00000 -0.07453 0.66643 D59 0.32960 0.00022 0.10864 0.00000 0.10844 0.43804 D60 -1.09779 0.00003 -0.04476 0.00000 -0.05011 -1.14790 D61 -0.21111 -0.00008 -0.04770 0.00000 -0.04850 -0.25961 D62 0.70330 -0.00011 -0.07520 0.00000 -0.07748 0.62582 D63 -1.38496 0.00000 -0.03272 0.00000 -0.03199 -1.41694 D64 -0.47055 -0.00004 -0.06022 0.00000 -0.06097 -0.53151 D65 -1.84055 -0.00017 -0.10902 0.00000 -0.10849 -1.94904 D66 -0.14031 0.00010 0.07950 0.00000 0.08635 -0.05396 D67 -1.10274 -0.00013 -0.10991 0.00000 -0.10901 -1.21175 D68 0.59751 0.00015 0.07861 0.00000 0.08583 0.68333 D69 1.64585 0.00011 0.04167 0.00000 0.03744 1.68329 D70 0.43270 0.00011 0.06193 0.00000 0.05869 0.49138 D71 0.95439 0.00009 0.05811 0.00000 0.05581 1.01020 D72 -0.25876 0.00009 0.07838 0.00000 0.07706 -0.18171 D73 0.09472 0.00008 0.04195 0.00000 0.04470 0.13942 D74 1.15988 0.00010 0.05380 0.00000 0.05722 1.21710 D75 -0.98553 0.00004 0.02667 0.00000 0.02757 -0.95796 D76 0.07963 0.00006 0.03852 0.00000 0.04010 0.11973 D77 -1.19942 -0.00009 -0.07514 0.00000 -0.08234 -1.28176 D78 -0.28082 -0.00017 -0.12361 0.00000 -0.12804 -0.40886 D79 -0.07872 -0.00006 -0.03747 0.00000 -0.03804 -0.11677 D80 0.83987 -0.00013 -0.08594 0.00000 -0.08374 0.75613 D81 0.87078 -0.00013 -0.07696 0.00000 -0.07625 0.79452 D82 -0.24988 -0.00019 -0.11939 0.00000 -0.12207 -0.37195 D83 -0.07951 -0.00005 -0.03795 0.00000 -0.03854 -0.11805 D84 -1.20017 -0.00012 -0.08038 0.00000 -0.08435 -1.28452 D85 0.11563 0.00006 0.04735 0.00000 0.04988 0.16551 D86 1.16917 0.00008 0.05127 0.00000 0.05334 1.22251 D87 -0.97390 0.00004 0.03462 0.00000 0.03647 -0.93743 D88 0.07963 0.00006 0.03854 0.00000 0.03994 0.11957 D89 -1.47905 0.00012 0.07065 0.00000 0.07372 -1.40533 D90 -0.60726 0.00008 0.02787 0.00000 0.02674 -0.58052 D91 -0.26359 0.00020 0.12858 0.00000 0.13863 -0.12496 D92 0.60820 0.00016 0.08580 0.00000 0.09165 0.69985 D93 1.81276 0.00013 0.07800 0.00000 0.07828 1.89104 D94 0.67962 0.00001 0.01372 0.00000 0.01647 0.69609 D95 0.93392 0.00022 0.16167 0.00000 0.15885 1.09277 D96 -0.19922 0.00010 0.09739 0.00000 0.09704 -0.10219 D97 -3.09639 -0.00004 -0.02250 0.00000 -0.02258 -3.11897 D98 0.04452 -0.00004 -0.02142 0.00000 -0.02149 0.02304 D99 0.00018 0.00000 0.00008 0.00000 0.00009 0.00026 D100 3.14109 0.00000 0.00116 0.00000 0.00118 -3.14092 D101 3.09684 0.00005 0.02279 0.00000 0.02271 3.11955 D102 -0.04359 0.00004 0.02174 0.00000 0.02167 -0.02192 D103 0.00003 0.00000 0.00007 0.00000 0.00008 0.00011 D104 -3.14041 -0.00001 -0.00098 0.00000 -0.00096 -3.14136 D105 -0.00017 0.00000 -0.00009 0.00000 -0.00010 -0.00027 D106 3.14153 0.00000 0.00012 0.00000 0.00012 -3.14153 D107 -3.14105 0.00000 -0.00122 0.00000 -0.00125 3.14089 D108 0.00065 0.00000 -0.00101 0.00000 -0.00103 -0.00037 D109 -0.00023 0.00000 -0.00021 0.00000 -0.00022 -0.00045 D110 3.14148 0.00000 -0.00031 0.00000 -0.00031 3.14117 D111 3.14015 0.00001 0.00089 0.00000 0.00086 3.14101 D112 -0.00133 0.00001 0.00079 0.00000 0.00078 -0.00055 D113 -0.00004 0.00000 -0.00005 0.00000 -0.00004 -0.00008 D114 3.14121 0.00000 0.00029 0.00000 0.00030 3.14151 D115 3.14144 0.00000 -0.00027 0.00000 -0.00027 3.14117 D116 -0.00049 0.00000 0.00008 0.00000 0.00007 -0.00042 D117 0.00023 0.00000 0.00019 0.00000 0.00020 0.00043 D118 -3.14103 0.00000 -0.00015 0.00000 -0.00014 -3.14117 D119 -3.14148 0.00000 0.00029 0.00000 0.00029 -3.14120 D120 0.00045 0.00000 -0.00005 0.00000 -0.00006 0.00039 Item Value Threshold Converged? Maximum Force 0.000783 0.000002 NO RMS Force 0.000111 0.000001 NO Maximum Displacement 0.261175 0.000006 NO RMS Displacement 0.048091 0.000004 NO Predicted change in Energy=-1.267384D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Sep 20 15:07:10 2008, MaxMem= 1009254400 cpu: 1.7 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -0.355319 -0.844714 0.035367 2 47 0 0.181052 1.237471 7.170860 3 47 0 1.559596 -0.026196 4.997404 4 47 0 -1.460307 -0.199999 4.956628 5 47 0 0.132362 -2.526431 4.682921 6 47 0 1.262663 -1.202850 2.354242 7 47 0 -1.523198 -1.735195 2.423921 8 47 0 -1.075108 1.003055 2.298520 9 47 0 1.723367 1.572504 2.543670 10 47 0 -0.128337 2.307853 4.609770 11 7 0 -0.167984 -0.300323 -2.274700 12 6 0 -1.273517 -0.122449 -3.045380 13 6 0 1.057452 -0.187793 -2.852302 14 6 0 -1.194363 0.173089 -4.416969 15 1 0 -2.231952 -0.220438 -2.544383 16 6 0 1.221200 0.105799 -4.216780 17 1 0 1.913172 -0.337612 -2.200707 18 6 0 0.075333 0.289330 -5.013746 19 1 0 -2.103790 0.307239 -4.994336 20 1 0 2.219160 0.186830 -4.636259 21 1 0 0.169401 0.516957 -6.072038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 7.452412 0.000000 3 Ag 5.381327 2.867255 0.000000 4 Ag 5.084827 3.108569 3.025175 0.000000 5 Ag 4.966463 4.512114 2.896044 2.832631 0.000000 6 Ag 2.850141 5.506801 2.908434 3.897780 2.907265 7 Ag 2.803941 5.854455 4.364299 2.962329 2.910329 8 Ag 3.009022 5.037121 3.909604 2.943001 4.427259 9 Ag 4.056533 4.888954 2.933168 4.370345 4.889679 10 Ag 5.560159 2.792958 2.906401 2.860729 4.841861 11 N 2.380728 9.576285 7.479517 7.346582 7.311241 12 C 3.294808 10.408492 8.527729 8.004563 8.214759 13 C 3.281173 10.161851 7.867410 8.204794 7.943840 14 C 4.643621 11.717613 9.810933 9.384787 9.584133 15 H 3.250628 10.116028 8.443465 7.540624 7.946163 16 C 4.633535 11.490906 9.221340 9.562186 9.344457 17 H 3.225404 9.659575 7.213515 7.913706 7.439526 18 C 5.192790 12.221898 10.125498 10.099802 10.097382 19 H 5.448124 12.412809 10.647368 9.984640 10.328570 20 H 5.432874 12.027709 9.658564 10.281614 9.927921 21 H 6.279321 13.262489 11.169610 11.171457 11.177331 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.837123 0.000000 8 Ag 3.214701 2.777504 0.000000 9 Ag 2.819703 4.636313 2.866328 0.000000 10 Ag 4.398560 4.803105 2.817934 2.870247 0.000000 11 N 4.928327 5.096322 4.841075 5.504668 7.362071 12 C 6.062623 5.707586 5.464741 6.564424 8.112899 13 C 5.308535 6.073939 5.700605 5.714770 7.957190 14 C 7.333449 7.109673 6.767633 7.676067 9.336790 15 H 6.097048 5.242219 5.127273 6.689355 7.873967 16 C 6.700195 7.417539 6.966149 6.935926 9.196645 17 H 4.681812 5.928664 5.565092 5.117976 7.586096 18 C 7.610756 7.872287 7.436542 7.840733 9.835039 19 H 8.222832 7.716162 7.397844 8.548073 10.007184 20 H 7.191189 8.218611 7.720725 7.329207 9.772336 21 H 8.669207 8.950888 8.476517 8.818130 10.834989 11 12 13 14 15 11 N 0.000000 12 C 1.359335 0.000000 13 C 1.359405 2.339865 0.000000 14 C 2.422166 1.405298 2.765699 0.000000 15 H 2.083044 1.085908 3.303946 2.176702 0.000000 16 C 2.422074 2.765482 1.405280 2.424779 3.850663 17 H 2.082805 3.303748 1.085945 3.850897 4.160996 18 C 2.812343 2.421451 2.421580 1.407759 3.417775 19 H 3.393066 2.161577 3.850561 1.085544 2.509410 20 H 3.393042 3.850369 2.161576 3.420587 4.934998 21 H 3.898917 3.413431 3.413504 2.171947 4.330658 16 17 18 19 20 16 C 0.000000 17 H 2.177151 0.000000 18 C 1.407782 3.418172 0.000000 19 H 3.420633 4.935197 2.179283 0.000000 20 H 1.085565 2.510096 2.179219 4.339425 0.000000 21 H 2.171938 4.331077 1.086574 2.524445 2.524273 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag10N Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.1369371 0.0538665 0.0487836 Leave Link 202 at Sat Sep 20 15:07:21 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3237.5709885374 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Sep 20 15:07:32 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6694 LenP2D= 27419. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 5 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1754 NPtTot= 721910 NUsed= 734273 NTot= 734305 NSgBfM= 303 303 303 303. Leave Link 302 at Sat Sep 20 15:07:58 2008, MaxMem= 1009254400 cpu: 61.9 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Sep 20 15:08:09 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 13385.9947221490 Leave Link 401 at Sat Sep 20 15:08:37 2008, MaxMem= 1009254400 cpu: 67.1 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 734272 words used for storage of precomputed grid. IEnd= 1078070 IEndB= 1078070 NGot=1009254400 MDV=1008285691 LenX=1008285691 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.30399836006 DIIS: error= 3.95D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.30399836006 IErMin= 1 ErrMin= 3.95D-03 ErrMax= 3.95D-03 EMaxC= 1.00D-01 BMatC= 2.01D-03 BMatP= 2.01D-03 IDIUse=3 WtCom= 9.60D-01 WtEn= 3.95D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.118 Goal= None Shift= 0.000 GapD= 0.118 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=8.95D-04 MaxDP=3.08D-02 OVMax= 3.09D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 8.95D-04 CP: 1.00D+00 E= -1706.30891353268 Delta-E= -0.004915172627 Rises=F Damp=F DIIS: error= 3.23D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.30891353268 IErMin= 2 ErrMin= 3.23D-04 ErrMax= 3.23D-04 EMaxC= 1.00D-01 BMatC= 8.47D-05 BMatP= 2.01D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.23D-03 Coeff-Com: 0.852D-03 0.999D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.849D-03 0.999D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=1.87D-04 MaxDP=5.84D-03 DE=-4.92D-03 OVMax= 6.80D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.87D-04 CP: 1.00D+00 1.02D+00 E= -1706.30890481782 Delta-E= 0.000008714866 Rises=F Damp=F DIIS: error= 3.53D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1706.30891353268 IErMin= 2 ErrMin= 3.23D-04 ErrMax= 3.53D-04 EMaxC= 1.00D-01 BMatC= 1.42D-04 BMatP= 8.47D-05 IDIUse=3 WtCom= 3.47D-01 WtEn= 6.53D-01 Coeff-Com: -0.334D-01 0.590D+00 0.443D+00 Coeff-En: 0.000D+00 0.516D+00 0.484D+00 Coeff: -0.116D-01 0.542D+00 0.469D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=1.06D-04 MaxDP=3.20D-03 DE= 8.71D-06 OVMax= 5.31D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 6.12D-05 CP: 1.00D+00 1.05D+00 5.57D-01 E= -1706.30905917782 Delta-E= -0.000154360005 Rises=F Damp=F DIIS: error= 1.51D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.30905917782 IErMin= 4 ErrMin= 1.51D-04 ErrMax= 1.51D-04 EMaxC= 1.00D-01 BMatC= 9.84D-06 BMatP= 8.47D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.51D-03 Coeff-Com: -0.161D-01 0.212D+00 0.266D+00 0.538D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.161D-01 0.211D+00 0.266D+00 0.539D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=2.80D-05 MaxDP=8.64D-04 DE=-1.54D-04 OVMax= 1.84D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 2.12D-05 CP: 1.00D+00 1.05D+00 5.99D-01 7.34D-01 E= -1706.30907036241 Delta-E= -0.000011184588 Rises=F Damp=F DIIS: error= 7.79D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.30907036241 IErMin= 5 ErrMin= 7.79D-05 ErrMax= 7.79D-05 EMaxC= 1.00D-01 BMatC= 1.21D-06 BMatP= 9.84D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.443D-02 0.346D-01 0.939D-01 0.338D+00 0.538D+00 Coeff: -0.443D-02 0.346D-01 0.939D-01 0.338D+00 0.538D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=1.15D-05 MaxDP=4.24D-04 DE=-1.12D-05 OVMax= 1.00D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 8.96D-06 CP: 1.00D+00 1.05D+00 6.08D-01 7.95D-01 7.15D-01 E= -1706.30907221678 Delta-E= -0.000001854373 Rises=F Damp=F DIIS: error= 3.04D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.30907221678 IErMin= 6 ErrMin= 3.04D-05 ErrMax= 3.04D-05 EMaxC= 1.00D-01 BMatC= 2.92D-07 BMatP= 1.21D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.914D-04-0.176D-01 0.149D-01 0.134D+00 0.371D+00 0.498D+00 Coeff: 0.914D-04-0.176D-01 0.149D-01 0.134D+00 0.371D+00 0.498D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=5.19D-06 MaxDP=2.22D-04 DE=-1.85D-06 OVMax= 4.82D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.83D-06 CP: 1.00D+00 1.05D+00 6.16D-01 8.12D-01 8.36D-01 CP: 6.66D-01 E= -1706.30907271462 Delta-E= -0.000000497831 Rises=F Damp=F DIIS: error= 8.41D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.30907271462 IErMin= 7 ErrMin= 8.41D-06 ErrMax= 8.41D-06 EMaxC= 1.00D-01 BMatC= 2.21D-08 BMatP= 2.92D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.600D-03-0.152D-01-0.276D-02 0.389D-01 0.162D+00 0.281D+00 Coeff-Com: 0.535D+00 Coeff: 0.600D-03-0.152D-01-0.276D-02 0.389D-01 0.162D+00 0.281D+00 Coeff: 0.535D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=1.53D-06 MaxDP=3.92D-05 DE=-4.98D-07 OVMax= 1.57D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.11D-06 CP: 1.00D+00 1.05D+00 6.18D-01 8.24D-01 8.34D-01 CP: 7.35D-01 8.79D-01 E= -1706.30907274488 Delta-E= -0.000000030263 Rises=F Damp=F DIIS: error= 5.69D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1706.30907274488 IErMin= 8 ErrMin= 5.69D-06 ErrMax= 5.69D-06 EMaxC= 1.00D-01 BMatC= 5.46D-09 BMatP= 2.21D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.416D-03-0.712D-02-0.525D-02-0.153D-02 0.348D-01 0.911D-01 Coeff-Com: 0.354D+00 0.534D+00 Coeff: 0.416D-03-0.712D-02-0.525D-02-0.153D-02 0.348D-01 0.911D-01 Coeff: 0.354D+00 0.534D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=7.56D-07 MaxDP=2.41D-05 DE=-3.03D-08 OVMax= 9.12D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 4.90D-07 CP: 1.00D+00 1.05D+00 6.19D-01 8.28D-01 8.53D-01 CP: 7.31D-01 9.62D-01 8.63D-01 E= -1706.30907275306 Delta-E= -0.000000008177 Rises=F Damp=F DIIS: error= 1.44D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1706.30907275306 IErMin= 9 ErrMin= 1.44D-06 ErrMax= 1.44D-06 EMaxC= 1.00D-01 BMatC= 5.22D-10 BMatP= 5.46D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.104D-03-0.949D-03-0.203D-02-0.723D-02-0.105D-01 0.588D-04 Coeff-Com: 0.754D-01 0.273D+00 0.672D+00 Coeff: 0.104D-03-0.949D-03-0.203D-02-0.723D-02-0.105D-01 0.588D-04 Coeff: 0.754D-01 0.273D+00 0.672D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=2.99D-07 MaxDP=8.36D-06 DE=-8.18D-09 OVMax= 5.03D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.83D-07 CP: 1.00D+00 1.05D+00 6.19D-01 8.29D-01 8.57D-01 CP: 7.47D-01 9.88D-01 9.66D-01 9.09D-01 E= -1706.30907275459 Delta-E= -0.000000001531 Rises=F Damp=F DIIS: error= 4.31D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1706.30907275459 IErMin=10 ErrMin= 4.31D-07 ErrMax= 4.31D-07 EMaxC= 1.00D-01 BMatC= 1.27D-10 BMatP= 5.22D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.122D-05 0.528D-03-0.344D-03-0.388D-02-0.112D-01-0.134D-01 Coeff-Com: -0.115D-01 0.727D-01 0.406D+00 0.561D+00 Coeff: -0.122D-05 0.528D-03-0.344D-03-0.388D-02-0.112D-01-0.134D-01 Coeff: -0.115D-01 0.727D-01 0.406D+00 0.561D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=1.36D-07 MaxDP=5.16D-06 DE=-1.53D-09 OVMax= 1.34D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 7.81D-08 CP: 1.00D+00 1.05D+00 6.19D-01 8.29D-01 8.58D-01 CP: 7.52D-01 1.01D+00 9.81D-01 9.70D-01 6.03D-01 E= -1706.30907275164 Delta-E= 0.000000002944 Rises=F Damp=F DIIS: error= 3.25D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -1706.30907275459 IErMin=11 ErrMin= 3.25D-07 ErrMax= 3.25D-07 EMaxC= 1.00D-01 BMatC= 2.52D-11 BMatP= 1.27D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.150D-04 0.465D-03 0.772D-04-0.138D-02-0.544D-02-0.837D-02 Coeff-Com: -0.165D-01 0.849D-02 0.171D+00 0.367D+00 0.485D+00 Coeff: -0.150D-04 0.465D-03 0.772D-04-0.138D-02-0.544D-02-0.837D-02 Coeff: -0.165D-01 0.849D-02 0.171D+00 0.367D+00 0.485D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=5.11D-08 MaxDP=1.82D-06 DE= 2.94D-09 OVMax= 5.68D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 2.94D-08 CP: 1.00D+00 1.05D+00 6.19D-01 8.29D-01 8.59D-01 CP: 7.52D-01 1.01D+00 9.91D-01 9.74D-01 7.21D-01 CP: 5.91D-01 E= -1706.30907275590 Delta-E= -0.000000004256 Rises=F Damp=F DIIS: error= 1.15D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1706.30907275590 IErMin=12 ErrMin= 1.15D-07 ErrMax= 1.15D-07 EMaxC= 1.00D-01 BMatC= 3.22D-12 BMatP= 2.52D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.883D-05 0.211D-03 0.893D-04-0.317D-03-0.180D-02-0.329D-02 Coeff-Com: -0.807D-02-0.620D-02 0.426D-01 0.143D+00 0.312D+00 0.522D+00 Coeff: -0.883D-05 0.211D-03 0.893D-04-0.317D-03-0.180D-02-0.329D-02 Coeff: -0.807D-02-0.620D-02 0.426D-01 0.143D+00 0.312D+00 0.522D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=1.92D-08 MaxDP=8.44D-07 DE=-4.26D-09 OVMax= 1.60D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.34D-08 CP: 1.00D+00 1.05D+00 6.19D-01 8.29D-01 8.59D-01 CP: 7.52D-01 1.01D+00 9.92D-01 9.86D-01 7.16D-01 CP: 6.47D-01 6.83D-01 E= -1706.30907275484 Delta-E= 0.000000001062 Rises=F Damp=F DIIS: error= 2.52D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -1706.30907275590 IErMin=13 ErrMin= 2.52D-08 ErrMax= 2.52D-08 EMaxC= 1.00D-01 BMatC= 3.06D-13 BMatP= 3.22D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.285D-05 0.533D-04 0.376D-04 0.158D-04-0.236D-03-0.579D-03 Coeff-Com: -0.240D-02-0.426D-02 0.197D-02 0.259D-01 0.988D-01 0.285D+00 Coeff-Com: 0.596D+00 Coeff: -0.285D-05 0.533D-04 0.376D-04 0.158D-04-0.236D-03-0.579D-03 Coeff: -0.240D-02-0.426D-02 0.197D-02 0.259D-01 0.988D-01 0.285D+00 Coeff: 0.596D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=7.16D-09 MaxDP=2.99D-07 DE= 1.06D-09 OVMax= 7.86D-07 Cycle 14 Pass 1 IDiag 1: RMSU= 4.57D-09 CP: 1.00D+00 1.05D+00 6.19D-01 8.29D-01 8.59D-01 CP: 7.52D-01 1.01D+00 9.93D-01 9.86D-01 7.21D-01 CP: 6.60D-01 7.85D-01 7.18D-01 E= -1706.30907275126 Delta-E= 0.000000003580 Rises=F Damp=F DIIS: error= 1.25D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=12 EnMin= -1706.30907275590 IErMin=14 ErrMin= 1.25D-08 ErrMax= 1.25D-08 EMaxC= 1.00D-01 BMatC= 6.16D-14 BMatP= 3.06D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.230D-06-0.475D-05 0.727D-05 0.592D-04 0.159D-03 0.207D-03 Coeff-Com: 0.609D-05-0.160D-02-0.703D-02-0.103D-01 0.947D-02 0.902D-01 Coeff-Com: 0.352D+00 0.567D+00 Coeff: -0.230D-06-0.475D-05 0.727D-05 0.592D-04 0.159D-03 0.207D-03 Coeff: 0.609D-05-0.160D-02-0.703D-02-0.103D-01 0.947D-02 0.902D-01 Coeff: 0.352D+00 0.567D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=2.67D-09 MaxDP=8.15D-08 DE= 3.58D-09 OVMax= 2.66D-07 Cycle 15 Pass 1 IDiag 1: RMSU= 1.51D-09 CP: 1.00D+00 1.05D+00 6.19D-01 8.29D-01 8.59D-01 CP: 7.52D-01 1.01D+00 9.93D-01 9.87D-01 7.24D-01 CP: 6.65D-01 7.85D-01 8.14D-01 8.31D-01 E= -1706.30907275690 Delta-E= -0.000000005640 Rises=F Damp=F DIIS: error= 3.39D-09 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1706.30907275690 IErMin=15 ErrMin= 3.39D-09 ErrMax= 3.39D-09 EMaxC= 1.00D-01 BMatC= 5.54D-15 BMatP= 6.16D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.157D-06-0.733D-05-0.165D-06 0.259D-04 0.104D-03 0.167D-03 Coeff-Com: 0.219D-03-0.385D-03-0.345D-02-0.754D-02-0.611D-02 0.126D-01 Coeff-Com: 0.119D+00 0.289D+00 0.596D+00 Coeff: 0.157D-06-0.733D-05-0.165D-06 0.259D-04 0.104D-03 0.167D-03 Coeff: 0.219D-03-0.385D-03-0.345D-02-0.754D-02-0.611D-02 0.126D-01 Coeff: 0.119D+00 0.289D+00 0.596D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=9.75D-10 MaxDP=2.38D-08 DE=-5.64D-09 OVMax= 1.40D-07 SCF Done: E(RB+HF-LYP) = -1706.30907276 A.U. after 15 cycles Convg = 0.9746D-09 -V/T = 3.1695 S**2 = 0.0000 KE= 7.865027062150D+02 PE=-1.018481444761D+04 EE= 4.454431680103D+03 Leave Link 502 at Sat Sep 20 15:22:06 2008, MaxMem= 1009254400 cpu: 3180.4 (Enter /share/apps//g03/l801.exe) Range of M.O.s used for correlation: 1 284 NBasis= 284 NAE= 116 NBE= 116 NFC= 0 NFV= 0 NROrb= 284 NOA= 116 NOB= 116 NVA= 168 NVB= 168 **** Warning!!: The largest alpha MO coefficient is 0.11981609D+02 **** Warning!!: The smallest alpha delta epsilon is 0.61948476D-01 Leave Link 801 at Sat Sep 20 15:22:17 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l1101.exe) Using compressed storage, NAtomX= 21. Will process 22 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6694 LenP2D= 27419. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Sat Sep 20 15:22:53 2008, MaxMem= 1009254400 cpu: 102.1 (Enter /share/apps//g03/l1102.exe) Use density number 0. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sat Sep 20 15:23:04 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 21. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 1009254230. G2DrvN: will do 22 centers at a time, making 1 passes doing MaxLOS=2. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Sat Sep 20 15:57:03 2008, MaxMem= 1009254400 cpu: 8089.0 (Enter /share/apps//g03/l1002.exe) Minotr: Closed-shell wavefunction. DoAtom=TTTTTTTTTTTTTTTTTTTTT Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F. MDV= 1009254209 using IRadAn= 1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 66 IRICut= 66 DoRegI=T DoRafI=T ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. There are 66 degrees of freedom in the 1st order CPHF. 63 vectors were produced by pass 0. AX will form 63 AO Fock derivatives at one time. 63 vectors were produced by pass 1. 63 vectors were produced by pass 2. 63 vectors were produced by pass 3. 63 vectors were produced by pass 4. 59 vectors were produced by pass 5. 32 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 3.75D-15 Conv= 1.00D-12. Inverted reduced A of dimension 415 with in-core refinement. Isotropic polarizability for W= 0.000000 511.66 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Sat Sep 20 16:47:22 2008, MaxMem= 1009254400 cpu: 11960.9 (Enter /share/apps//g03/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 7261 LenP2D= 41253. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Sat Sep 20 16:48:27 2008, MaxMem= 1009254400 cpu: 217.8 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Sep 20 16:48:38 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral second derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sat Sep 20 17:29:29 2008, MaxMem= 1009254400 cpu: 9737.3 (Enter /share/apps//g03/l716.exe) Dipole =-9.59096041D-03 2.99630902D-02-3.82504855D+00 Polarizability= 3.98164622D+02 2.12512595D+01 4.35281421D+02 1.29355227D+01 4.84768423D+01 7.01534526D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000499591 -0.000562491 -0.000592875 2 47 0.000654520 -0.000394664 0.000291006 3 47 -0.001161400 -0.000588808 0.000208496 4 47 0.000677556 0.000309412 -0.000808141 5 47 0.000596608 0.000496508 0.000459930 6 47 -0.000333470 0.000275670 -0.000366308 7 47 -0.000540058 -0.000717795 0.000653826 8 47 0.001283059 0.000847610 -0.000848291 9 47 0.000459387 0.000635006 0.000515027 10 47 -0.001081351 -0.000140032 0.000406092 11 7 -0.000041969 -0.000302970 0.000085397 12 6 -0.000119310 0.000085470 -0.000008428 13 6 0.000124976 0.000037951 0.000057878 14 6 -0.000054262 0.000025442 0.000023568 15 1 -0.000010116 -0.000025618 -0.000027158 16 6 0.000027641 0.000009485 0.000010850 17 1 -0.000001565 -0.000004427 -0.000013147 18 6 0.000024749 0.000012555 -0.000065581 19 1 -0.000000856 0.000002428 0.000006548 20 1 -0.000003770 -0.000001709 0.000008651 21 1 -0.000000778 0.000000977 0.000002662 ------------------------------------------------------------------- Cartesian Forces: Max 0.001283059 RMS 0.000443212 Leave Link 716 at Sat Sep 20 17:29:40 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000598642 RMS 0.000136783 Search for a local minimum. Step number 12 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- 0.00003 0.00029 0.00053 0.00097 0.00165 Eigenvalues --- 0.00207 0.00248 0.00329 0.00346 0.00439 Eigenvalues --- 0.00463 0.00582 0.00653 0.00799 0.00849 Eigenvalues --- 0.00952 0.01004 0.01064 0.01203 0.01399 Eigenvalues --- 0.01479 0.01535 0.01663 0.01687 0.01791 Eigenvalues --- 0.01989 0.02117 0.02238 0.02244 0.02369 Eigenvalues --- 0.02584 0.02586 0.02726 0.02841 0.02870 Eigenvalues --- 0.03168 0.03172 0.03455 0.10960 0.11535 Eigenvalues --- 0.12353 0.13029 0.13379 0.18969 0.20615 Eigenvalues --- 0.21257 0.29164 0.36406 0.36497 0.36688 Eigenvalues --- 0.36819 0.36878 0.41246 0.41506 0.47919 Eigenvalues --- 0.49654 0.521481000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.15351063D-03. Quintic linear search produced a step of 0.47528. Iteration 1 RMS(Cart)= 0.04283679 RMS(Int)= 0.01716799 Iteration 2 RMS(Cart)= 0.01781596 RMS(Int)= 0.00289335 Iteration 3 RMS(Cart)= 0.00026815 RMS(Int)= 0.00288106 Iteration 4 RMS(Cart)= 0.00000065 RMS(Int)= 0.00288106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.38599 0.00009 0.01316 -0.00378 0.01784 5.40382 R2 5.29868 0.00022 -0.00260 0.02052 0.02344 5.32212 R3 5.68623 0.00006 -0.00805 -0.02490 -0.02614 5.66009 R4 7.66574 0.00060 0.25269 0.27332 0.50931 8.17504 R5 4.49892 -0.00012 -0.00009 -0.00094 -0.00103 4.49790 R6 5.41833 -0.00029 -0.00262 -0.05977 -0.06066 5.35767 R7 5.87434 0.00016 0.05630 0.03601 0.09235 5.96669 R8 8.52666 -0.00012 0.08749 -0.11568 -0.02738 8.49928 R9 5.27793 0.00029 -0.01512 0.03437 0.02224 5.30017 R10 5.47273 -0.00054 0.01524 -0.07416 -0.05560 5.41713 R11 5.49614 0.00003 0.00980 0.00685 0.01610 5.51225 R12 5.54288 0.00015 0.01326 -0.03956 -0.02967 5.51321 R13 5.49230 -0.00008 0.02482 0.00207 0.02244 5.51474 R14 5.35290 -0.00023 0.00351 0.00053 0.00380 5.35669 R15 5.59799 -0.00013 0.01649 -0.09371 -0.07641 5.52158 R16 5.56147 0.00003 0.02194 0.00509 0.01880 5.58026 R17 5.40600 -0.00036 0.01099 -0.06252 -0.04938 5.35662 R18 5.49393 0.00001 -0.01086 0.02473 0.01366 5.50760 R19 5.49972 0.00023 -0.00810 0.02514 0.01874 5.51846 R20 5.36138 -0.00017 0.00697 -0.00477 -0.00314 5.35824 R21 5.32847 0.00023 -0.01302 0.03468 0.02996 5.35843 R22 5.24872 0.00043 -0.02250 0.04378 0.01791 5.26663 R23 5.41657 -0.00034 0.02008 -0.03808 -0.01098 5.40560 R24 5.32512 0.00013 -0.02398 0.03286 0.01197 5.33710 R25 5.42398 0.00013 -0.00776 0.05219 0.04253 5.46651 R26 2.56877 0.00012 -0.00009 0.00026 0.00019 2.56896 R27 2.56890 0.00008 -0.00008 0.00024 0.00018 2.56908 R28 2.65563 0.00001 -0.00002 0.00003 0.00001 2.65564 R29 2.05207 0.00000 0.00001 -0.00001 0.00000 2.05207 R30 2.65559 0.00001 -0.00003 0.00008 0.00005 2.65564 R31 2.05214 -0.00001 0.00002 -0.00003 -0.00002 2.05212 R32 2.66028 0.00008 -0.00006 0.00023 0.00015 2.66043 R33 2.05138 0.00000 0.00000 -0.00001 -0.00001 2.05137 R34 2.66032 0.00006 -0.00005 0.00013 0.00006 2.66038 R35 2.05142 -0.00001 0.00000 -0.00002 -0.00002 2.05140 R36 2.05333 0.00000 0.00000 -0.00001 -0.00001 2.05332 A1 1.16040 -0.00011 -0.05076 -0.04042 -0.09748 1.06293 A2 2.45517 0.00005 -0.01654 0.03251 0.01595 2.47111 A3 1.44642 -0.00005 -0.00901 -0.01823 -0.02690 1.41952 A4 2.77060 0.00002 0.02339 -0.03379 -0.01000 2.76059 A5 2.22459 -0.00002 0.00639 0.02835 0.03688 2.26147 A6 2.00800 0.00003 -0.01409 0.05938 0.04453 2.05253 A7 1.05884 -0.00023 0.00265 -0.00939 -0.00652 1.05232 A8 1.38257 0.00002 -0.01550 0.01185 -0.00503 1.37754 A9 2.52890 0.00022 -0.01739 0.00936 -0.01384 2.51506 A10 2.00508 0.00007 -0.01892 0.01872 -0.00278 2.00230 A11 1.99021 0.00014 0.00168 0.03624 0.03721 2.02742 A12 1.97427 0.00020 -0.01427 0.01188 -0.00344 1.97083 A13 1.71570 0.00005 -0.03690 -0.00276 -0.04277 1.67293 A14 2.60577 0.00019 0.00049 0.00989 0.00892 2.61469 A15 1.96623 0.00011 -0.02222 0.01042 -0.01353 1.95270 A16 1.74657 0.00013 -0.03298 -0.00173 -0.03836 1.70821 A17 2.03363 0.00021 -0.00756 0.01011 0.00032 2.03395 A18 1.93964 0.00021 -0.00461 0.04346 0.03636 1.97600 A19 1.62852 0.00004 -0.02002 0.01092 -0.01108 1.61744 A20 1.77965 0.00007 0.00002 0.01065 0.00985 1.78950 A21 1.11247 -0.00016 0.00715 -0.00258 0.00501 1.11748 A22 1.70108 -0.00002 0.02072 0.00241 0.02245 1.72353 A23 1.49280 -0.00015 -0.00955 -0.02680 -0.03843 1.45437 A24 2.41360 0.00004 0.05300 0.03128 0.08334 2.49695 A25 2.08080 0.00012 -0.00839 0.00419 -0.00560 2.07520 A26 1.72525 -0.00006 0.01920 -0.00839 0.01220 1.73745 A27 2.04634 -0.00004 0.01716 -0.01326 0.00017 2.04650 A28 1.92141 0.00010 0.05104 0.03935 0.09248 2.01389 A29 2.15902 -0.00008 0.01644 0.00673 0.02022 2.17925 A30 2.10670 0.00001 -0.00438 -0.00375 -0.00927 2.09742 A31 1.47355 -0.00013 -0.01470 -0.00532 -0.02176 1.45180 A32 1.78370 -0.00006 -0.02069 -0.01634 -0.04294 1.74076 A33 1.21908 -0.00013 -0.05130 -0.05174 -0.10637 1.11272 A34 2.04834 -0.00007 0.01471 -0.01061 0.00354 2.05188 A35 2.53370 0.00021 0.05714 0.07760 0.13446 2.66816 A36 1.70293 -0.00009 0.01510 0.00193 0.01779 1.72072 A37 1.92784 0.00009 0.05045 0.04631 0.09918 2.02702 A38 2.06424 -0.00008 0.01742 -0.02200 -0.00705 2.05719 A39 1.73541 -0.00010 -0.02261 -0.03409 -0.05370 1.68172 A40 1.84126 -0.00002 -0.03834 -0.03647 -0.07249 1.76876 A41 1.47942 -0.00006 -0.01442 -0.00889 -0.02682 1.45260 A42 1.20166 -0.00008 -0.05356 -0.04528 -0.10490 1.09676 A43 1.76717 -0.00004 -0.02569 -0.02065 -0.05250 1.71468 A44 2.22921 0.00006 0.01354 0.00307 0.00820 2.23742 A45 2.08337 -0.00010 -0.00969 -0.03823 -0.05050 2.03287 A46 1.10428 -0.00020 0.00519 -0.00450 0.00171 1.10599 A47 1.50341 -0.00010 -0.00919 -0.02831 -0.04001 1.46340 A48 1.73459 -0.00011 0.02361 -0.00278 0.02159 1.75618 A49 2.11303 0.00005 0.00173 0.00049 0.00208 2.11511 A50 2.09687 -0.00008 -0.00144 -0.00035 -0.00193 2.09494 A51 2.07306 0.00003 0.00002 0.00011 0.00007 2.07313 A52 2.13538 -0.00003 0.00003 -0.00012 -0.00005 2.13533 A53 2.03134 0.00004 0.00008 0.00012 0.00018 2.03153 A54 2.11646 -0.00001 -0.00011 0.00000 -0.00013 2.11633 A55 2.13518 -0.00003 -0.00003 -0.00009 -0.00009 2.13509 A56 2.03082 0.00002 -0.00002 0.00017 0.00013 2.03095 A57 2.11719 0.00001 0.00005 -0.00008 -0.00004 2.11714 A58 2.07364 0.00001 -0.00006 0.00005 0.00000 2.07364 A59 2.09199 -0.00001 0.00004 -0.00004 0.00000 2.09199 A60 2.11756 0.00000 0.00001 -0.00002 0.00000 2.11756 A61 2.07381 0.00002 -0.00001 0.00004 0.00004 2.07385 A62 2.09198 -0.00001 0.00002 -0.00005 -0.00003 2.09195 A63 2.11739 0.00000 -0.00001 0.00001 0.00000 2.11739 A64 2.07530 0.00001 0.00004 0.00001 0.00003 2.07533 A65 2.10397 -0.00001 -0.00002 -0.00002 -0.00003 2.10394 A66 2.10392 0.00000 -0.00002 0.00001 0.00000 2.10391 D1 -0.03712 0.00021 0.04429 0.07342 0.12090 0.08379 D2 1.29087 0.00016 0.05896 0.05812 0.11323 1.40410 D3 2.07529 0.00006 -0.01714 0.07899 0.07032 2.14562 D4 -2.87990 0.00001 -0.00248 0.06369 0.06265 -2.81726 D5 0.33536 -0.00007 0.00016 0.00672 0.00712 0.34248 D6 -0.87618 0.00003 -0.00416 -0.00319 -0.00421 -0.88039 D7 -2.26209 -0.00008 0.01625 -0.05998 -0.04171 -2.30380 D8 2.80955 0.00002 0.01193 -0.06988 -0.05303 2.75652 D9 -0.86452 0.00002 -0.05588 -0.05969 -0.11311 -0.97762 D10 0.44654 -0.00021 -0.02683 -0.09204 -0.12239 0.32415 D11 3.03052 0.00003 0.00087 -0.07968 -0.07583 2.95469 D12 -1.94161 -0.00020 0.02992 -0.11203 -0.08511 -2.02672 D13 0.43272 -0.00009 -0.00220 -0.00708 -0.00833 0.42439 D14 -0.63925 -0.00001 0.00054 0.00260 0.00051 -0.63874 D15 -2.91756 -0.00007 0.00557 -0.00801 -0.00044 -2.91799 D16 2.29366 0.00000 0.00831 0.00167 0.00840 2.30206 D17 -3.04307 0.00009 0.07191 -0.01308 0.05888 -2.98419 D18 0.12119 0.00004 0.06095 -0.02662 0.03438 0.15557 D19 0.31592 0.00006 -0.01029 0.05308 0.04315 0.35908 D20 -2.80301 0.00000 -0.02125 0.03955 0.01866 -2.78435 D21 -1.32969 -0.00009 -0.03644 -0.01857 -0.05691 -1.38660 D22 1.83456 -0.00014 -0.04740 -0.03210 -0.08140 1.75316 D23 -2.22279 0.00005 0.00292 -0.00526 -0.00086 -2.22365 D24 0.94146 0.00000 -0.00804 -0.01879 -0.02535 0.91611 D25 0.23512 0.00000 0.06575 -0.02669 0.03621 0.27133 D26 1.43351 0.00014 0.03031 0.01624 0.04624 1.47976 D27 -0.01104 0.00025 -0.03945 0.08725 0.04516 0.03412 D28 -1.08068 -0.00005 0.01392 0.03895 0.05402 -1.02666 D29 0.51166 -0.00001 -0.00289 -0.00506 -0.01093 0.50073 D30 -0.50685 0.00005 -0.00232 -0.00051 -0.00370 -0.51055 D31 0.35835 -0.00022 -0.03393 -0.06816 -0.10257 0.25579 D32 -0.92986 -0.00005 -0.04312 -0.02172 -0.06131 -0.99118 D33 -1.38011 -0.00003 -0.01130 0.00273 -0.00970 -1.38981 D34 -0.44175 -0.00014 -0.01720 -0.02881 -0.04673 -0.48848 D35 -0.24824 0.00008 -0.02115 0.03232 0.00953 -0.23871 D36 0.69012 -0.00002 -0.02705 0.00078 -0.02749 0.66263 D37 0.56916 -0.00013 -0.09304 -0.02835 -0.12497 0.44419 D38 -0.34945 -0.00012 -0.08038 -0.00551 -0.08471 -0.43416 D39 -0.18709 -0.00015 -0.03265 -0.03891 -0.07845 -0.26554 D40 -1.10570 -0.00014 -0.01998 -0.01607 -0.03819 -1.14390 D41 -2.05428 -0.00023 -0.00542 -0.01428 -0.02000 -2.07428 D42 -1.25726 -0.00029 -0.04019 -0.04948 -0.08995 -1.34721 D43 0.01648 0.00015 0.01203 0.02367 0.03392 0.05040 D44 0.81350 0.00009 -0.02274 -0.01152 -0.03603 0.77747 D45 0.24678 -0.00007 0.02093 -0.02893 -0.00668 0.24010 D46 -0.81710 -0.00012 0.00757 -0.04859 -0.03747 -0.85457 D47 1.31096 -0.00001 0.00090 -0.01753 -0.01662 1.29434 D48 0.24708 -0.00006 -0.01245 -0.03719 -0.04741 0.19967 D49 1.29321 0.00004 -0.00129 -0.01856 -0.01904 1.27417 D50 0.26701 -0.00007 -0.01006 -0.03971 -0.04829 0.21871 D51 0.25947 -0.00007 0.02321 -0.03068 -0.00616 0.25331 D52 -0.76672 -0.00018 0.01444 -0.05183 -0.03542 -0.80214 D53 -0.97848 -0.00025 0.03415 -0.08749 -0.05046 -1.02894 D54 -0.12352 -0.00031 0.01352 -0.10092 -0.08553 -0.20905 D55 0.02760 0.00015 0.00553 -0.00104 0.00422 0.03182 D56 0.88256 0.00009 -0.01511 -0.01447 -0.03084 0.85172 D57 2.25237 0.00015 0.03993 0.03782 0.08024 2.33261 D58 0.66643 -0.00001 -0.03542 -0.05119 -0.08842 0.57800 D59 0.43804 0.00009 0.05154 0.08003 0.13190 0.56994 D60 -1.14790 -0.00008 -0.02381 -0.00898 -0.03677 -1.18467 D61 -0.25961 0.00009 -0.02305 0.03414 0.00943 -0.25018 D62 0.62582 0.00008 -0.03682 0.01533 -0.02400 0.60182 D63 -1.41694 -0.00013 -0.01520 -0.00224 -0.01805 -1.43500 D64 -0.53151 -0.00014 -0.02898 -0.02105 -0.05148 -0.58299 D65 -1.94904 -0.00008 -0.05156 -0.03454 -0.08439 -2.03343 D66 -0.05396 0.00011 0.04104 0.04970 0.09453 0.04058 D67 -1.21175 -0.00008 -0.05181 -0.01672 -0.06718 -1.27893 D68 0.68333 0.00012 0.04079 0.06751 0.11175 0.79508 D69 1.68329 0.00001 0.01780 0.03252 0.04625 1.72954 D70 0.49138 0.00012 0.02789 0.05710 0.08239 0.57378 D71 1.01020 0.00008 0.02653 0.03005 0.05300 1.06320 D72 -0.18171 0.00019 0.03662 0.05463 0.08914 -0.09256 D73 0.13942 0.00007 0.02124 0.02830 0.05020 0.18962 D74 1.21710 0.00008 0.02720 0.03427 0.06082 1.27792 D75 -0.95796 0.00009 0.01310 0.04536 0.06101 -0.89694 D76 0.11973 0.00010 0.01906 0.05133 0.07163 0.19136 D77 -1.28176 -0.00022 -0.03913 -0.06874 -0.11009 -1.39184 D78 -0.40886 -0.00018 -0.06085 -0.07464 -0.13661 -0.54547 D79 -0.11677 -0.00011 -0.01808 -0.05168 -0.07113 -0.18790 D80 0.75613 -0.00007 -0.03980 -0.05758 -0.09766 0.65847 D81 0.79452 -0.00015 -0.03624 -0.06750 -0.10407 0.69046 D82 -0.37195 -0.00024 -0.05802 -0.09715 -0.15285 -0.52480 D83 -0.11805 -0.00011 -0.01832 -0.05255 -0.07284 -0.19089 D84 -1.28452 -0.00020 -0.04009 -0.08220 -0.12162 -1.40615 D85 0.16551 0.00001 0.02371 0.02285 0.04896 0.21447 D86 1.22251 -0.00001 0.02535 0.02386 0.05146 1.27397 D87 -0.93743 0.00012 0.01734 0.05116 0.07036 -0.86706 D88 0.11957 0.00010 0.01898 0.05217 0.07287 0.19244 D89 -1.40533 0.00047 0.03504 0.14951 0.19376 -1.21157 D90 -0.58052 0.00018 0.01271 0.09058 0.11084 -0.46968 D91 -0.12496 0.00040 0.06589 0.13608 0.20397 0.07901 D92 0.69985 0.00011 0.04356 0.07715 0.12105 0.82090 D93 1.89104 0.00004 0.03720 0.00664 0.04283 1.93387 D94 0.69609 0.00004 0.00783 -0.00719 0.00397 0.70006 D95 1.09277 0.00011 0.07550 0.04978 0.12038 1.21315 D96 -0.10219 0.00011 0.04612 0.03594 0.08152 -0.02066 D97 -3.11897 -0.00006 -0.01073 -0.01340 -0.02418 3.14003 D98 0.02304 -0.00005 -0.01021 -0.01359 -0.02384 -0.00081 D99 0.00026 0.00000 0.00004 -0.00006 -0.00001 0.00025 D100 -3.14092 0.00000 0.00056 -0.00025 0.00033 -3.14059 D101 3.11955 0.00005 0.01079 0.01293 0.02368 -3.13996 D102 -0.02192 0.00004 0.01030 0.01267 0.02293 0.00101 D103 0.00011 0.00000 0.00004 -0.00030 -0.00026 -0.00015 D104 -3.14136 -0.00001 -0.00045 -0.00056 -0.00101 3.14082 D105 -0.00027 0.00000 -0.00005 0.00024 0.00018 -0.00010 D106 -3.14153 0.00000 0.00006 0.00026 0.00032 -3.14121 D107 3.14089 0.00000 -0.00059 0.00043 -0.00018 3.14071 D108 -0.00037 0.00000 -0.00049 0.00046 -0.00003 -0.00040 D109 -0.00045 0.00000 -0.00011 0.00047 0.00035 -0.00010 D110 3.14117 0.00000 -0.00015 0.00014 0.00000 3.14117 D111 3.14101 0.00001 0.00041 0.00074 0.00113 -3.14104 D112 -0.00055 0.00001 0.00037 0.00042 0.00078 0.00023 D113 -0.00008 0.00000 -0.00002 -0.00006 -0.00008 -0.00016 D114 3.14151 0.00000 0.00014 0.00009 0.00024 -3.14143 D115 3.14117 0.00000 -0.00013 -0.00009 -0.00022 3.14095 D116 -0.00042 0.00000 0.00003 0.00007 0.00010 -0.00032 D117 0.00043 0.00000 0.00009 -0.00027 -0.00017 0.00025 D118 -3.14117 0.00000 -0.00007 -0.00043 -0.00049 3.14152 D119 -3.14120 0.00000 0.00014 0.00006 0.00019 -3.14101 D120 0.00039 0.00000 -0.00003 -0.00010 -0.00013 0.00026 Item Value Threshold Converged? Maximum Force 0.000599 0.000002 NO RMS Force 0.000137 0.000001 NO Maximum Displacement 0.412981 0.000006 NO RMS Displacement 0.058295 0.000004 NO Predicted change in Energy=-1.073633D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Sep 20 17:29:52 2008, MaxMem= 1009254400 cpu: 2.2 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -0.356091 -0.814496 0.005786 2 47 0 0.149552 1.145227 7.265340 3 47 0 1.529242 -0.042859 5.092091 4 47 0 -1.484051 -0.212831 4.929439 5 47 0 0.146381 -2.514930 4.651558 6 47 0 1.229742 -1.055756 2.373090 7 47 0 -1.533427 -1.690897 2.409452 8 47 0 -0.893057 1.019765 2.311934 9 47 0 1.852840 1.682989 2.762209 10 47 0 -0.178720 2.295285 4.728391 11 7 0 -0.178310 -0.319824 -2.315631 12 6 0 -1.285371 -0.141744 -3.084247 13 6 0 1.046153 -0.208468 -2.895743 14 6 0 -1.208729 0.152844 -4.456186 15 1 0 -2.242941 -0.238443 -2.581349 16 6 0 1.207303 0.083820 -4.260836 17 1 0 1.903137 -0.357431 -2.245630 18 6 0 0.059933 0.267672 -5.055619 19 1 0 -2.119195 0.287495 -5.031788 20 1 0 2.204462 0.163948 -4.682364 21 1 0 0.152032 0.494760 -6.114196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 7.536399 0.000000 3 Ag 5.479087 2.835155 0.000000 4 Ag 5.086910 3.157438 3.022463 0.000000 5 Ag 4.972640 4.497623 2.866620 2.834641 0.000000 6 Ag 2.859580 5.472225 2.916955 3.822318 2.914495 7 Ag 2.816347 5.869895 4.392325 2.921892 2.920244 8 Ag 2.995190 5.063498 3.837444 2.952948 4.364441 9 Ag 4.326046 4.844436 2.917467 4.407478 4.909599 10 Ag 5.657314 2.804729 2.918275 2.834600 4.821801 11 N 2.380185 9.697879 7.607022 7.362570 7.312020 12 C 3.296128 10.527547 8.647792 8.016463 8.217335 13 C 3.279090 10.289995 8.004142 8.224076 7.942992 14 C 4.644560 11.841618 9.935008 9.396780 9.586676 15 H 3.253507 10.227210 8.552735 7.549072 7.950232 16 C 4.631979 11.623173 9.359323 9.580842 9.343972 17 H 3.222095 9.787318 7.353971 7.935715 7.437217 18 C 5.192494 12.352497 10.258232 10.115145 10.098497 19 H 5.449777 12.534044 10.766296 9.993986 10.332164 20 H 5.430703 12.162779 9.799931 10.302128 9.926439 21 H 6.279054 13.395338 11.303388 11.186568 11.178538 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.835460 0.000000 8 Ag 2.969479 2.786983 0.000000 9 Ag 2.835558 4.793156 2.860518 0.000000 10 Ag 4.331361 4.806491 2.824269 2.892752 0.000000 11 N 4.950587 5.103194 4.870289 5.824199 7.513790 12 C 6.078136 5.713329 5.533695 6.881792 8.258396 13 C 5.339682 6.082510 5.691133 6.020032 8.117667 14 C 7.351590 7.116305 6.830714 7.988729 9.487225 15 H 6.105242 5.246058 5.229673 7.001495 8.007064 16 C 6.731129 7.426571 6.963390 7.231682 9.360440 17 H 4.719501 5.937836 5.521481 5.407800 7.746483 18 C 7.635813 7.880487 7.466905 8.144697 9.994750 19 H 8.237227 7.721995 7.481302 8.858378 10.151737 20 H 7.226146 8.228373 7.697223 7.606103 9.939037 21 H 8.694801 8.959377 8.506909 9.115657 10.996044 11 12 13 14 15 11 N 0.000000 12 C 1.359436 0.000000 13 C 1.359500 2.340083 0.000000 14 C 2.422221 1.405302 2.765867 0.000000 15 H 2.083249 1.085909 3.304221 2.176629 0.000000 16 C 2.422122 2.765621 1.405304 2.424899 3.850806 17 H 2.082964 3.303995 1.085937 3.851058 4.161349 18 C 2.812375 2.421523 2.421653 1.407839 3.417806 19 H 3.393137 2.161579 3.850726 1.085540 2.509298 20 H 3.393091 3.850501 2.161571 3.420695 4.935137 21 H 3.898945 3.413481 3.413564 2.171997 4.330645 16 17 18 19 20 16 C 0.000000 17 H 2.177141 0.000000 18 C 1.407814 3.418215 0.000000 19 H 3.420737 4.935358 2.179349 0.000000 20 H 1.085557 2.510041 2.179239 4.339513 0.000000 21 H 2.171960 4.331097 1.086570 2.524488 2.524291 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag10N Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.1388382 0.0530408 0.0479964 Leave Link 202 at Sat Sep 20 17:30:03 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3233.4746880322 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Sep 20 17:30:14 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6676 LenP2D= 27336. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 5 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1754 NPtTot= 722500 NUsed= 734863 NTot= 734895 NSgBfM= 303 303 303 303. Leave Link 302 at Sat Sep 20 17:30:40 2008, MaxMem= 1009254400 cpu: 63.0 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Sep 20 17:30:51 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 13387.8011079579 Leave Link 401 at Sat Sep 20 17:31:19 2008, MaxMem= 1009254400 cpu: 66.6 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 734862 words used for storage of precomputed grid. IEnd= 1078660 IEndB= 1078660 NGot=1009254400 MDV=1008285101 LenX=1008285101 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.30611844489 DIIS: error= 1.69D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.30611844489 IErMin= 1 ErrMin= 1.69D-03 ErrMax= 1.69D-03 EMaxC= 1.00D-01 BMatC= 1.51D-03 BMatP= 1.51D-03 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.69D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.110 Goal= None Shift= 0.000 GapD= 0.110 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=9.14D-04 MaxDP=3.18D-02 OVMax= 2.74D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 9.14D-04 CP: 1.00D+00 E= -1706.30965149928 Delta-E= -0.003533054398 Rises=F Damp=F DIIS: error= 6.16D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.30965149928 IErMin= 2 ErrMin= 6.16D-04 ErrMax= 6.16D-04 EMaxC= 1.00D-01 BMatC= 1.05D-04 BMatP= 1.51D-03 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.16D-03 Coeff-Com: 0.688D-01 0.931D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.683D-01 0.932D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=2.61D-04 MaxDP=9.39D-03 DE=-3.53D-03 OVMax= 1.11D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 2.61D-04 CP: 1.00D+00 9.99D-01 E= -1706.30959934178 Delta-E= 0.000052157506 Rises=F Damp=F DIIS: error= 6.97D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1706.30965149928 IErMin= 2 ErrMin= 6.16D-04 ErrMax= 6.97D-04 EMaxC= 1.00D-01 BMatC= 1.37D-04 BMatP= 1.05D-04 IDIUse=3 WtCom= 2.75D-01 WtEn= 7.25D-01 Coeff-Com: -0.131D-01 0.541D+00 0.472D+00 Coeff-En: 0.000D+00 0.557D+00 0.443D+00 Coeff: -0.361D-02 0.552D+00 0.451D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=1.39D-04 MaxDP=4.23D-03 DE= 5.22D-05 OVMax= 9.61D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 7.86D-05 CP: 1.00D+00 1.03D+00 5.76D-01 E= -1706.30981513123 Delta-E= -0.000215789450 Rises=F Damp=F DIIS: error= 3.82D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.30981513123 IErMin= 4 ErrMin= 3.82D-04 ErrMax= 3.82D-04 EMaxC= 1.00D-01 BMatC= 2.75D-05 BMatP= 1.05D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.82D-03 Coeff-Com: -0.150D-01 0.308D+00 0.328D+00 0.378D+00 Coeff-En: 0.000D+00 0.000D+00 0.139D+00 0.861D+00 Coeff: -0.150D-01 0.307D+00 0.327D+00 0.380D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=4.43D-05 MaxDP=1.67D-03 DE=-2.16D-04 OVMax= 3.45D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 2.85D-05 CP: 1.00D+00 1.04D+00 6.12D-01 5.87D-01 E= -1706.30986070716 Delta-E= -0.000045575931 Rises=F Damp=F DIIS: error= 3.56D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.30986070716 IErMin= 5 ErrMin= 3.56D-05 ErrMax= 3.56D-05 EMaxC= 1.00D-01 BMatC= 7.82D-07 BMatP= 2.75D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.598D-02 0.932D-01 0.117D+00 0.180D+00 0.616D+00 Coeff: -0.598D-02 0.932D-01 0.117D+00 0.180D+00 0.616D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=1.04D-05 MaxDP=4.04D-04 DE=-4.56D-05 OVMax= 6.61D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 8.60D-06 CP: 1.00D+00 1.04D+00 6.18D-01 6.13D-01 8.23D-01 E= -1706.30986168340 Delta-E= -0.000000976243 Rises=F Damp=F DIIS: error= 1.63D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.30986168340 IErMin= 6 ErrMin= 1.63D-05 ErrMax= 1.63D-05 EMaxC= 1.00D-01 BMatC= 2.47D-07 BMatP= 7.82D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.554D-03-0.929D-02 0.414D-02 0.393D-01 0.388D+00 0.578D+00 Coeff: -0.554D-03-0.929D-02 0.414D-02 0.393D-01 0.388D+00 0.578D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=4.46D-06 MaxDP=1.61D-04 DE=-9.76D-07 OVMax= 4.94D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.88D-06 CP: 1.00D+00 1.04D+00 6.22D-01 6.25D-01 9.15D-01 CP: 8.18D-01 E= -1706.30986200020 Delta-E= -0.000000316796 Rises=F Damp=F DIIS: error= 7.85D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.30986200020 IErMin= 7 ErrMin= 7.85D-06 ErrMax= 7.85D-06 EMaxC= 1.00D-01 BMatC= 2.06D-08 BMatP= 2.47D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.336D-03-0.151D-01-0.106D-01 0.677D-02 0.156D+00 0.309D+00 Coeff-Com: 0.554D+00 Coeff: 0.336D-03-0.151D-01-0.106D-01 0.677D-02 0.156D+00 0.309D+00 Coeff: 0.554D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=1.58D-06 MaxDP=4.72D-05 DE=-3.17D-07 OVMax= 1.60D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.16D-06 CP: 1.00D+00 1.04D+00 6.24D-01 6.34D-01 9.23D-01 CP: 8.48D-01 8.63D-01 E= -1706.30986203118 Delta-E= -0.000000030984 Rises=F Damp=F DIIS: error= 2.69D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1706.30986203118 IErMin= 8 ErrMin= 2.69D-06 ErrMax= 2.69D-06 EMaxC= 1.00D-01 BMatC= 3.48D-09 BMatP= 2.06D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.289D-03-0.850D-02-0.732D-02-0.336D-03 0.466D-01 0.117D+00 Coeff-Com: 0.340D+00 0.513D+00 Coeff: 0.289D-03-0.850D-02-0.732D-02-0.336D-03 0.466D-01 0.117D+00 Coeff: 0.340D+00 0.513D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=7.45D-07 MaxDP=2.05D-05 DE=-3.10D-08 OVMax= 7.06D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 5.56D-07 CP: 1.00D+00 1.04D+00 6.25D-01 6.39D-01 9.29D-01 CP: 8.49D-01 9.43D-01 8.25D-01 E= -1706.30986203693 Delta-E= -0.000000005747 Rises=F Damp=F DIIS: error= 1.85D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1706.30986203693 IErMin= 9 ErrMin= 1.85D-06 ErrMax= 1.85D-06 EMaxC= 1.00D-01 BMatC= 6.14D-10 BMatP= 3.48D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.113D-03-0.219D-02-0.221D-02-0.192D-02-0.331D-02 0.797D-02 Coeff-Com: 0.811D-01 0.317D+00 0.603D+00 Coeff: 0.113D-03-0.219D-02-0.221D-02-0.192D-02-0.331D-02 0.797D-02 Coeff: 0.811D-01 0.317D+00 0.603D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=3.30D-07 MaxDP=9.32D-06 DE=-5.75D-09 OVMax= 4.87D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 2.34D-07 CP: 1.00D+00 1.04D+00 6.25D-01 6.39D-01 9.32D-01 CP: 8.57D-01 9.63D-01 9.73D-01 8.44D-01 E= -1706.30986203693 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 7.96D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1706.30986203693 IErMin=10 ErrMin= 7.96D-07 ErrMax= 7.96D-07 EMaxC= 1.00D-01 BMatC= 1.79D-10 BMatP= 6.14D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.898D-05 0.525D-03 0.317D-03-0.114D-02-0.112D-01-0.196D-01 Coeff-Com: -0.297D-01 0.840D-01 0.417D+00 0.560D+00 Coeff: 0.898D-05 0.525D-03 0.317D-03-0.114D-02-0.112D-01-0.196D-01 Coeff: -0.297D-01 0.840D-01 0.417D+00 0.560D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=1.71D-07 MaxDP=6.84D-06 DE=-4.55D-12 OVMax= 2.34D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 8.20D-08 CP: 1.00D+00 1.04D+00 6.25D-01 6.39D-01 9.33D-01 CP: 8.64D-01 9.83D-01 1.00D+00 9.64D-01 6.29D-01 E= -1706.30986203643 Delta-E= 0.000000000506 Rises=F Damp=F DIIS: error= 2.15D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -1706.30986203693 IErMin=11 ErrMin= 2.15D-07 ErrMax= 2.15D-07 EMaxC= 1.00D-01 BMatC= 1.90D-11 BMatP= 1.79D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.103D-04 0.618D-03 0.489D-03-0.384D-03-0.678D-02-0.139D-01 Coeff-Com: -0.282D-01 0.124D-01 0.179D+00 0.331D+00 0.525D+00 Coeff: -0.103D-04 0.618D-03 0.489D-03-0.384D-03-0.678D-02-0.139D-01 Coeff: -0.282D-01 0.124D-01 0.179D+00 0.331D+00 0.525D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=5.13D-08 MaxDP=1.40D-06 DE= 5.06D-10 OVMax= 5.52D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 3.28D-08 CP: 1.00D+00 1.04D+00 6.25D-01 6.39D-01 9.33D-01 CP: 8.65D-01 9.87D-01 1.01D+00 9.71D-01 7.10D-01 CP: 7.52D-01 E= -1706.30986204258 Delta-E= -0.000000006154 Rises=F Damp=F DIIS: error= 8.02D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1706.30986204258 IErMin=12 ErrMin= 8.02D-08 ErrMax= 8.02D-08 EMaxC= 1.00D-01 BMatC= 3.06D-12 BMatP= 1.90D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.724D-05 0.316D-03 0.261D-03-0.881D-04-0.273D-02-0.627D-02 Coeff-Com: -0.134D-01-0.176D-02 0.626D-01 0.142D+00 0.338D+00 0.481D+00 Coeff: -0.724D-05 0.316D-03 0.261D-03-0.881D-04-0.273D-02-0.627D-02 Coeff: -0.134D-01-0.176D-02 0.626D-01 0.142D+00 0.338D+00 0.481D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=1.95D-08 MaxDP=6.38D-07 DE=-6.15D-09 OVMax= 1.75D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.54D-08 CP: 1.00D+00 1.04D+00 6.25D-01 6.39D-01 9.33D-01 CP: 8.65D-01 9.89D-01 1.01D+00 9.78D-01 7.02D-01 CP: 7.93D-01 8.01D-01 E= -1706.30986203770 Delta-E= 0.000000004881 Rises=F Damp=F DIIS: error= 3.15D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -1706.30986204258 IErMin=13 ErrMin= 3.15D-08 ErrMax= 3.15D-08 EMaxC= 1.00D-01 BMatC= 3.13D-13 BMatP= 3.06D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.223D-05 0.689D-04 0.615D-04 0.145D-04-0.313D-03-0.108D-02 Coeff-Com: -0.240D-02-0.228D-02 0.522D-02 0.201D-01 0.885D-01 0.261D+00 Coeff-Com: 0.631D+00 Coeff: -0.223D-05 0.689D-04 0.615D-04 0.145D-04-0.313D-03-0.108D-02 Coeff: -0.240D-02-0.228D-02 0.522D-02 0.201D-01 0.885D-01 0.261D+00 Coeff: 0.631D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=7.49D-09 MaxDP=1.55D-07 DE= 4.88D-09 OVMax= 9.11D-07 Cycle 14 Pass 1 IDiag 1: RMSU= 6.14D-09 CP: 1.00D+00 1.04D+00 6.25D-01 6.39D-01 9.33D-01 CP: 8.65D-01 9.89D-01 1.01D+00 9.77D-01 7.04D-01 CP: 8.09D-01 8.92D-01 8.90D-01 E= -1706.30986203565 Delta-E= 0.000000002050 Rises=F Damp=F DIIS: error= 1.66D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=12 EnMin= -1706.30986204258 IErMin=14 ErrMin= 1.66D-08 ErrMax= 1.66D-08 EMaxC= 1.00D-01 BMatC= 1.07D-13 BMatP= 3.13D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.415D-07-0.188D-04-0.115D-04 0.205D-04 0.286D-03 0.480D-03 Coeff-Com: 0.112D-02-0.709D-03-0.757D-02-0.168D-01-0.215D-01 0.577D-01 Coeff-Com: 0.411D+00 0.576D+00 Coeff: 0.415D-07-0.188D-04-0.115D-04 0.205D-04 0.286D-03 0.480D-03 Coeff: 0.112D-02-0.709D-03-0.757D-02-0.168D-01-0.215D-01 0.577D-01 Coeff: 0.411D+00 0.576D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=3.73D-09 MaxDP=9.43D-08 DE= 2.05D-09 OVMax= 6.31D-07 Cycle 15 Pass 1 IDiag 1: RMSU= 2.00D-09 CP: 1.00D+00 1.04D+00 6.25D-01 6.39D-01 9.33D-01 CP: 8.65D-01 9.90D-01 1.01D+00 9.78D-01 7.07D-01 CP: 8.23D-01 9.08D-01 1.02D+00 7.83D-01 E= -1706.30986203963 Delta-E= -0.000000003981 Rises=F Damp=F DIIS: error= 8.23D-09 at cycle 15 NSaved= 15. NSaved=15 IEnMin=12 EnMin= -1706.30986204258 IErMin=15 ErrMin= 8.23D-09 ErrMax= 8.23D-09 EMaxC= 1.00D-01 BMatC= 1.74D-14 BMatP= 1.07D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.301D-06-0.216D-04-0.154D-04 0.124D-04 0.238D-03 0.469D-03 Coeff-Com: 0.105D-02-0.325D-03-0.589D-02-0.145D-01-0.278D-01 0.742D-02 Coeff-Com: 0.196D+00 0.370D+00 0.473D+00 Coeff: 0.301D-06-0.216D-04-0.154D-04 0.124D-04 0.238D-03 0.469D-03 Coeff: 0.105D-02-0.325D-03-0.589D-02-0.145D-01-0.278D-01 0.742D-02 Coeff: 0.196D+00 0.370D+00 0.473D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=1.36D-09 MaxDP=4.70D-08 DE=-3.98D-09 OVMax= 1.47D-07 SCF Done: E(RB+HF-LYP) = -1706.30986204 A.U. after 15 cycles Convg = 0.1356D-08 -V/T = 3.1695 S**2 = 0.0000 KE= 7.864988316846D+02 PE=-1.017661219698D+04 EE= 4.450328815225D+03 Leave Link 502 at Sat Sep 20 17:44:41 2008, MaxMem= 1009254400 cpu: 3151.1 (Enter /share/apps//g03/l801.exe) Range of M.O.s used for correlation: 1 284 NBasis= 284 NAE= 116 NBE= 116 NFC= 0 NFV= 0 NROrb= 284 NOA= 116 NOB= 116 NVA= 168 NVB= 168 **** Warning!!: The largest alpha MO coefficient is 0.12541089D+02 **** Warning!!: The smallest alpha delta epsilon is 0.61732074D-01 Leave Link 801 at Sat Sep 20 17:44:52 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l1101.exe) Using compressed storage, NAtomX= 21. Will process 22 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6676 LenP2D= 27336. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Sat Sep 20 17:45:27 2008, MaxMem= 1009254400 cpu: 98.5 (Enter /share/apps//g03/l1102.exe) Use density number 0. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sat Sep 20 17:45:38 2008, MaxMem= 1009254400 cpu: 0.5 (Enter /share/apps//g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 21. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 1009254230. G2DrvN: will do 22 centers at a time, making 1 passes doing MaxLOS=2. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Sat Sep 20 18:19:11 2008, MaxMem= 1009254400 cpu: 7984.9 (Enter /share/apps//g03/l1002.exe) Minotr: Closed-shell wavefunction. DoAtom=TTTTTTTTTTTTTTTTTTTTT Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F. MDV= 1009254209 using IRadAn= 1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 66 IRICut= 66 DoRegI=T DoRafI=T ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. There are 66 degrees of freedom in the 1st order CPHF. 63 vectors were produced by pass 0. AX will form 63 AO Fock derivatives at one time. 63 vectors were produced by pass 1. 63 vectors were produced by pass 2. 63 vectors were produced by pass 3. 63 vectors were produced by pass 4. 59 vectors were produced by pass 5. 33 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 3.28D-15 Conv= 1.00D-12. Inverted reduced A of dimension 416 with in-core refinement. Isotropic polarizability for W= 0.000000 513.14 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Sat Sep 20 19:09:19 2008, MaxMem= 1009254400 cpu: 11912.1 (Enter /share/apps//g03/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 7261 LenP2D= 41211. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Sat Sep 20 19:10:21 2008, MaxMem= 1009254400 cpu: 204.1 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Sep 20 19:10:31 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral second derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sat Sep 20 19:50:59 2008, MaxMem= 1009254400 cpu: 9643.2 (Enter /share/apps//g03/l716.exe) Dipole =-2.20546711D-02 1.65529380D-02-3.94380632D+00 Polarizability= 4.00413379D+02 2.48568779D+01 4.32941785D+02 1.28828562D+01 4.77421975D+01 7.06072827D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000351460 -0.000225209 0.000033321 2 47 0.000242926 0.000017696 0.000225514 3 47 -0.000098326 -0.000388242 0.000161656 4 47 -0.000180230 0.000127213 -0.000064525 5 47 0.000365866 -0.000116364 0.000049207 6 47 0.001544813 -0.000899517 -0.000447475 7 47 -0.000473741 -0.000367139 0.000233700 8 47 -0.000632309 0.001968807 -0.000781080 9 47 0.000342463 0.000091892 0.000347922 10 47 -0.000708377 0.000017807 0.000240899 11 7 -0.000045264 -0.000287055 -0.000019621 12 6 -0.000022358 0.000039625 -0.000003178 13 6 0.000025404 0.000032263 0.000016984 14 6 -0.000002744 0.000009824 0.000014045 15 1 0.000000531 -0.000014195 -0.000011632 16 6 -0.000002937 0.000006316 0.000012934 17 1 -0.000003696 -0.000011354 -0.000005057 18 6 0.000000112 0.000000314 -0.000008850 19 1 -0.000000388 0.000000452 0.000001548 20 1 -0.000000143 -0.000002355 0.000003206 21 1 -0.000000142 -0.000000780 0.000000482 ------------------------------------------------------------------- Cartesian Forces: Max 0.001968807 RMS 0.000403701 Leave Link 716 at Sat Sep 20 19:51:10 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000544276 RMS 0.000135451 Search for a local minimum. Step number 13 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Trust test= 7.35D-01 RLast= 9.67D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00003 0.00031 0.00056 0.00119 0.00169 Eigenvalues --- 0.00210 0.00247 0.00305 0.00388 0.00463 Eigenvalues --- 0.00545 0.00584 0.00743 0.00831 0.00857 Eigenvalues --- 0.00946 0.01044 0.01081 0.01276 0.01458 Eigenvalues --- 0.01509 0.01534 0.01674 0.01791 0.01847 Eigenvalues --- 0.01959 0.02053 0.02212 0.02243 0.02345 Eigenvalues --- 0.02587 0.02726 0.02741 0.02842 0.02917 Eigenvalues --- 0.03168 0.03171 0.03445 0.10960 0.11535 Eigenvalues --- 0.12353 0.13028 0.13378 0.18971 0.20615 Eigenvalues --- 0.21252 0.29153 0.36407 0.36498 0.36689 Eigenvalues --- 0.36821 0.36880 0.41240 0.41490 0.47916 Eigenvalues --- 0.49635 0.521271000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.28709341D-04. Quintic linear search produced a step of -0.07007. Iteration 1 RMS(Cart)= 0.03074855 RMS(Int)= 0.00083207 Iteration 2 RMS(Cart)= 0.00062003 RMS(Int)= 0.00027791 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00027791 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.40382 0.00027 -0.00125 0.01008 0.00880 5.41262 R2 5.32212 -0.00003 -0.00164 -0.01994 -0.02233 5.29980 R3 5.66009 0.00036 0.00183 0.03832 0.04013 5.70021 R4 8.17504 0.00005 -0.03569 0.12639 0.09117 8.26621 R5 4.49790 -0.00005 0.00007 0.00158 0.00165 4.49955 R6 5.35767 -0.00004 0.00425 -0.00657 -0.00212 5.35555 R7 5.96669 0.00015 -0.00647 0.04210 0.03536 6.00205 R8 8.49928 0.00007 0.00192 0.03044 0.03220 8.53148 R9 5.30017 0.00010 -0.00156 0.00514 0.00376 5.30393 R10 5.41713 -0.00023 0.00390 -0.02965 -0.02588 5.39124 R11 5.51225 0.00021 -0.00113 0.02974 0.02900 5.54124 R12 5.51321 -0.00013 0.00208 -0.03231 -0.03039 5.48282 R13 5.51474 0.00045 -0.00157 0.02149 0.01984 5.53458 R14 5.35669 0.00039 -0.00027 0.01952 0.01900 5.37569 R15 5.52158 -0.00010 0.00535 -0.06306 -0.05815 5.46343 R16 5.58026 0.00022 -0.00132 0.06431 0.06361 5.64387 R17 5.35662 -0.00005 0.00346 -0.02374 -0.02063 5.33599 R18 5.50760 -0.00002 -0.00096 0.02161 0.02078 5.52838 R19 5.51846 0.00013 -0.00131 -0.01331 -0.01488 5.50358 R20 5.35824 0.00054 0.00022 0.02752 0.02818 5.38642 R21 5.35843 0.00035 -0.00210 0.01590 0.01370 5.37212 R22 5.26663 0.00050 -0.00126 0.02668 0.02606 5.29270 R23 5.40560 0.00039 0.00077 0.00687 0.00743 5.41303 R24 5.33710 0.00001 -0.00084 0.00738 0.00675 5.34385 R25 5.46651 0.00011 -0.00298 0.01634 0.01319 5.47970 R26 2.56896 0.00002 -0.00001 0.00000 -0.00002 2.56894 R27 2.56908 0.00000 -0.00001 0.00000 -0.00001 2.56907 R28 2.65564 -0.00001 0.00000 0.00001 0.00001 2.65564 R29 2.05207 -0.00001 0.00000 0.00000 0.00000 2.05207 R30 2.65564 -0.00001 0.00000 0.00000 0.00000 2.65564 R31 2.05212 0.00000 0.00000 0.00001 0.00001 2.05213 R32 2.66043 0.00001 -0.00001 0.00004 0.00003 2.66045 R33 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R34 2.66038 0.00001 0.00000 0.00002 0.00001 2.66040 R35 2.05140 0.00000 0.00000 0.00000 0.00000 2.05141 R36 2.05332 0.00000 0.00000 0.00000 0.00000 2.05332 A1 1.06293 0.00031 0.00683 0.00562 0.01247 1.07540 A2 2.47111 -0.00015 -0.00112 0.00329 0.00137 2.47248 A3 1.41952 -0.00003 0.00188 -0.02108 -0.01930 1.40022 A4 2.76059 0.00004 0.00070 -0.01451 -0.01411 2.74648 A5 2.26147 -0.00012 -0.00258 0.01868 0.01631 2.27777 A6 2.05253 -0.00001 -0.00312 0.04342 0.04059 2.09312 A7 1.05232 0.00000 0.00046 -0.00848 -0.00813 1.04420 A8 1.37754 0.00004 0.00035 -0.00440 -0.00401 1.37353 A9 2.51506 0.00017 0.00097 0.01967 0.02067 2.53573 A10 2.00230 -0.00005 0.00019 -0.00472 -0.00461 1.99769 A11 2.02742 0.00002 -0.00261 0.00919 0.00664 2.03406 A12 1.97083 0.00004 0.00024 0.00408 0.00441 1.97524 A13 1.67293 0.00014 0.00300 0.00448 0.00757 1.68049 A14 2.61469 -0.00006 -0.00062 -0.00248 -0.00304 2.61165 A15 1.95270 0.00000 0.00095 -0.00758 -0.00649 1.94621 A16 1.70821 0.00012 0.00269 0.00146 0.00424 1.71245 A17 2.03395 0.00000 -0.00002 0.00329 0.00349 2.03743 A18 1.97600 0.00004 -0.00255 0.00388 0.00139 1.97739 A19 1.61744 0.00009 0.00078 0.00374 0.00455 1.62199 A20 1.78950 -0.00004 -0.00069 -0.01004 -0.01077 1.77873 A21 1.11748 0.00000 -0.00035 -0.00303 -0.00352 1.11396 A22 1.72353 -0.00002 -0.00157 -0.00668 -0.00842 1.71511 A23 1.45437 0.00013 0.00269 0.00478 0.00748 1.46185 A24 2.49695 -0.00030 -0.00584 -0.00758 -0.01407 2.48288 A25 2.07520 -0.00009 0.00039 -0.02070 -0.02054 2.05466 A26 1.73745 -0.00020 -0.00086 -0.02851 -0.02936 1.70810 A27 2.04650 -0.00018 -0.00001 -0.02054 -0.02035 2.02615 A28 2.01389 -0.00031 -0.00648 -0.01500 -0.02171 1.99218 A29 2.17925 0.00000 -0.00142 0.02689 0.02581 2.20506 A30 2.09742 -0.00005 0.00065 -0.00047 0.00004 2.09747 A31 1.45180 0.00012 0.00152 0.01758 0.01920 1.47099 A32 1.74076 0.00012 0.00301 0.01706 0.02028 1.76104 A33 1.11272 0.00027 0.00745 0.00523 0.01254 1.12526 A34 2.05188 -0.00021 -0.00025 -0.03228 -0.03245 2.01943 A35 2.66816 -0.00022 -0.00942 0.00950 -0.00149 2.66667 A36 1.72072 -0.00018 -0.00125 -0.01882 -0.02015 1.70057 A37 2.02702 -0.00031 -0.00695 -0.01227 -0.01959 2.00743 A38 2.05719 -0.00016 0.00049 -0.03298 -0.03233 2.02485 A39 1.68172 -0.00001 0.00376 -0.01445 -0.01096 1.67075 A40 1.76876 -0.00001 0.00508 -0.01548 -0.01064 1.75812 A41 1.45260 0.00013 0.00188 0.01143 0.01352 1.46613 A42 1.09676 0.00031 0.00735 0.00880 0.01622 1.11298 A43 1.71468 0.00018 0.00368 0.00853 0.01242 1.72710 A44 2.23742 0.00008 -0.00057 0.02243 0.02217 2.25959 A45 2.03287 -0.00017 0.00354 -0.02295 -0.01939 2.01348 A46 1.10599 -0.00003 -0.00012 -0.00417 -0.00442 1.10157 A47 1.46340 0.00010 0.00280 0.00247 0.00531 1.46872 A48 1.75618 -0.00007 -0.00151 -0.00215 -0.00379 1.75239 A49 2.11511 0.00004 -0.00015 0.00065 0.00051 2.11562 A50 2.09494 -0.00005 0.00014 -0.00065 -0.00051 2.09442 A51 2.07313 0.00001 0.00000 0.00000 -0.00001 2.07313 A52 2.13533 -0.00001 0.00000 0.00000 0.00000 2.13533 A53 2.03153 0.00001 -0.00001 0.00001 0.00000 2.03153 A54 2.11633 0.00000 0.00001 -0.00001 0.00000 2.11633 A55 2.13509 0.00000 0.00001 0.00002 0.00003 2.13512 A56 2.03095 0.00000 -0.00001 -0.00002 -0.00003 2.03092 A57 2.11714 0.00000 0.00000 0.00000 0.00000 2.11715 A58 2.07364 0.00000 0.00000 0.00000 0.00000 2.07364 A59 2.09199 0.00000 0.00000 0.00001 0.00001 2.09200 A60 2.11756 0.00000 0.00000 -0.00001 -0.00001 2.11754 A61 2.07385 0.00000 0.00000 -0.00001 -0.00002 2.07383 A62 2.09195 -0.00001 0.00000 -0.00001 0.00000 2.09195 A63 2.11739 0.00000 0.00000 0.00002 0.00002 2.11740 A64 2.07533 0.00000 0.00000 -0.00001 -0.00001 2.07533 A65 2.10394 0.00000 0.00000 0.00001 0.00001 2.10394 A66 2.10391 0.00000 0.00000 0.00000 0.00000 2.10391 D1 0.08379 0.00011 -0.00847 0.06525 0.05608 0.13987 D2 1.40410 -0.00019 -0.00793 0.01880 0.01119 1.41529 D3 2.14562 0.00025 -0.00493 0.10183 0.09671 2.24233 D4 -2.81726 -0.00005 -0.00439 0.05538 0.05182 -2.76544 D5 0.34248 0.00004 -0.00050 -0.00085 -0.00111 0.34137 D6 -0.88039 -0.00003 0.00029 -0.02536 -0.02514 -0.90553 D7 -2.30380 0.00003 0.00292 -0.05387 -0.05042 -2.35422 D8 2.75652 -0.00004 0.00372 -0.07838 -0.07445 2.68207 D9 -0.97762 0.00013 0.00793 -0.01862 -0.01124 -0.98886 D10 0.32415 -0.00033 0.00858 -0.10738 -0.09855 0.22560 D11 2.95469 0.00013 0.00531 -0.02698 -0.02206 2.93263 D12 -2.02672 -0.00033 0.00596 -0.11575 -0.10937 -2.13609 D13 0.42439 0.00003 0.00058 0.00605 0.00649 0.43088 D14 -0.63874 -0.00007 -0.00004 0.00231 0.00227 -0.63647 D15 -2.91799 0.00005 0.00003 0.01403 0.01450 -2.90349 D16 2.30206 -0.00004 -0.00059 0.01029 0.01028 2.31235 D17 -2.98419 -0.00015 -0.00413 -0.03260 -0.03671 -3.02090 D18 0.15557 -0.00018 -0.00241 -0.03810 -0.04050 0.11507 D19 0.35908 0.00005 -0.00302 0.04528 0.04210 0.40118 D20 -2.78435 0.00002 -0.00131 0.03977 0.03831 -2.74604 D21 -1.38660 0.00013 0.00399 0.00447 0.00885 -1.37775 D22 1.75316 0.00010 0.00570 -0.00103 0.00506 1.75822 D23 -2.22365 0.00003 0.00006 -0.00391 -0.00410 -2.22774 D24 0.91611 0.00001 0.00178 -0.00941 -0.00789 0.90823 D25 0.27133 -0.00005 -0.00254 0.01743 0.01550 0.28684 D26 1.47976 -0.00001 -0.00324 0.01674 0.01345 1.49320 D27 0.03412 0.00005 -0.00316 -0.00688 -0.00999 0.02413 D28 -1.02666 -0.00016 -0.00379 -0.00538 -0.00916 -1.03582 D29 0.50073 0.00017 0.00077 0.01526 0.01611 0.51684 D30 -0.51055 0.00004 0.00026 0.00852 0.00887 -0.50168 D31 0.25579 0.00003 0.00719 -0.02475 -0.01826 0.23752 D32 -0.99118 0.00003 0.00430 -0.01396 -0.00955 -1.00072 D33 -1.38981 0.00002 0.00068 -0.00766 -0.00697 -1.39679 D34 -0.48848 -0.00007 0.00327 -0.02201 -0.01870 -0.50717 D35 -0.23871 0.00003 -0.00067 0.00118 0.00058 -0.23813 D36 0.66263 -0.00006 0.00193 -0.01318 -0.01114 0.65149 D37 0.44419 -0.00010 0.00876 -0.06919 -0.06022 0.38398 D38 -0.43416 0.00012 0.00594 -0.01512 -0.00992 -0.44408 D39 -0.26554 -0.00008 0.00550 -0.04832 -0.04203 -0.30757 D40 -1.14390 0.00014 0.00268 0.00575 0.00827 -1.13562 D41 -2.07428 -0.00006 0.00140 -0.01692 -0.01533 -2.08961 D42 -1.34721 0.00006 0.00630 -0.02005 -0.01379 -1.36100 D43 0.05040 0.00003 -0.00238 0.01173 0.00959 0.05999 D44 0.77747 0.00015 0.00252 0.00859 0.01114 0.78860 D45 0.24010 0.00000 0.00047 0.00094 0.00135 0.24145 D46 -0.85457 0.00000 0.00263 -0.01525 -0.01292 -0.86749 D47 1.29434 0.00005 0.00116 0.00718 0.00832 1.30266 D48 0.19967 0.00005 0.00332 -0.00901 -0.00595 0.19372 D49 1.27417 0.00004 0.00133 -0.00245 -0.00119 1.27298 D50 0.21871 0.00002 0.00338 -0.00755 -0.00431 0.21441 D51 0.25331 -0.00001 0.00043 0.00088 0.00128 0.25459 D52 -0.80214 -0.00002 0.00248 -0.00422 -0.00184 -0.80399 D53 -1.02894 -0.00011 0.00354 0.00487 0.00809 -1.02085 D54 -0.20905 0.00002 0.00599 0.00362 0.00948 -0.19957 D55 0.03182 0.00001 -0.00030 0.00892 0.00847 0.04030 D56 0.85172 0.00013 0.00216 0.00766 0.00986 0.86158 D57 2.33261 -0.00016 -0.00562 0.01179 0.00636 2.33897 D58 0.57800 0.00015 0.00620 0.00170 0.00778 0.58578 D59 0.56994 -0.00012 -0.00924 0.01765 0.00860 0.57853 D60 -1.18467 0.00019 0.00258 0.00756 0.01002 -1.17465 D61 -0.25018 0.00003 -0.00066 0.00136 0.00075 -0.24943 D62 0.60182 -0.00004 0.00168 -0.01392 -0.01214 0.58969 D63 -1.43500 0.00002 0.00127 -0.00350 -0.00221 -1.43721 D64 -0.58299 -0.00005 0.00361 -0.01878 -0.01510 -0.59809 D65 -2.03343 0.00025 0.00591 -0.00457 0.00130 -2.03214 D66 0.04058 -0.00018 -0.00662 0.00237 -0.00422 0.03636 D67 -1.27893 0.00028 0.00471 -0.00047 0.00416 -1.27477 D68 0.79508 -0.00015 -0.00783 0.00647 -0.00136 0.79372 D69 1.72954 0.00005 -0.00324 0.03623 0.03330 1.76285 D70 0.57378 -0.00005 -0.00577 0.01758 0.01214 0.58591 D71 1.06320 0.00008 -0.00371 0.04436 0.04095 1.10415 D72 -0.09256 -0.00002 -0.00625 0.02570 0.01978 -0.07278 D73 0.18962 -0.00007 -0.00352 -0.00045 -0.00383 0.18579 D74 1.27792 -0.00008 -0.00426 0.01245 0.00849 1.28642 D75 -0.89694 0.00010 -0.00428 0.02461 0.01978 -0.87716 D76 0.19136 0.00008 -0.00502 0.03752 0.03210 0.22346 D77 -1.39184 0.00012 0.00771 -0.01574 -0.00830 -1.40015 D78 -0.54547 0.00010 0.00957 -0.01811 -0.00875 -0.55422 D79 -0.18790 -0.00008 0.00498 -0.03717 -0.03184 -0.21974 D80 0.65847 -0.00010 0.00684 -0.03954 -0.03228 0.62619 D81 0.69046 -0.00010 0.00729 -0.04380 -0.03620 0.65426 D82 -0.52480 0.00009 0.01071 -0.03065 -0.02031 -0.54511 D83 -0.19089 -0.00008 0.00510 -0.03796 -0.03243 -0.22332 D84 -1.40615 0.00011 0.00852 -0.02480 -0.01654 -1.42269 D85 0.21447 -0.00008 -0.00343 -0.00093 -0.00425 0.21022 D86 1.27397 -0.00008 -0.00361 0.00390 0.00053 1.27450 D87 -0.86706 0.00008 -0.00493 0.03349 0.02807 -0.83899 D88 0.19244 0.00008 -0.00511 0.03832 0.03285 0.22529 D89 -1.21157 0.00039 -0.01358 0.12706 0.11322 -1.09834 D90 -0.46968 0.00032 -0.00777 0.10036 0.09182 -0.37786 D91 0.07901 -0.00010 -0.01429 0.04095 0.02715 0.10617 D92 0.82090 -0.00017 -0.00848 0.01426 0.00574 0.82665 D93 1.93387 0.00005 -0.00300 0.01629 0.01312 1.94699 D94 0.70006 0.00005 -0.00028 0.00450 0.00403 0.70409 D95 1.21315 -0.00003 -0.00844 0.03111 0.02296 1.23611 D96 -0.02066 -0.00003 -0.00571 0.01932 0.01386 -0.00680 D97 3.14003 -0.00002 0.00169 -0.00541 -0.00371 3.13632 D98 -0.00081 -0.00002 0.00167 -0.00574 -0.00407 -0.00488 D99 0.00025 0.00000 0.00000 0.00003 0.00003 0.00028 D100 -3.14059 0.00000 -0.00002 -0.00031 -0.00033 -3.14092 D101 -3.13996 0.00002 -0.00166 0.00525 0.00359 -3.13636 D102 0.00101 0.00002 -0.00161 0.00553 0.00392 0.00494 D103 -0.00015 0.00000 0.00002 -0.00012 -0.00010 -0.00026 D104 3.14082 0.00000 0.00007 0.00016 0.00023 3.14104 D105 -0.00010 0.00000 -0.00001 0.00000 -0.00001 -0.00011 D106 -3.14121 0.00000 -0.00002 -0.00002 -0.00005 -3.14126 D107 3.14071 0.00000 0.00001 0.00036 0.00037 3.14108 D108 -0.00040 0.00000 0.00000 0.00033 0.00033 -0.00007 D109 -0.00010 0.00000 -0.00002 0.00017 0.00015 0.00005 D110 3.14117 0.00000 0.00000 0.00016 0.00016 3.14133 D111 -3.14104 0.00000 -0.00008 -0.00012 -0.00020 -3.14124 D112 0.00023 0.00000 -0.00005 -0.00014 -0.00019 0.00004 D113 -0.00016 0.00000 0.00001 0.00005 0.00005 -0.00011 D114 -3.14143 0.00000 -0.00002 0.00002 0.00001 -3.14142 D115 3.14095 0.00000 0.00002 0.00008 0.00009 3.14104 D116 -0.00032 0.00000 -0.00001 0.00005 0.00004 -0.00028 D117 0.00025 0.00000 0.00001 -0.00013 -0.00012 0.00013 D118 3.14152 0.00000 0.00003 -0.00011 -0.00007 3.14145 D119 -3.14101 0.00000 -0.00001 -0.00012 -0.00013 -3.14114 D120 0.00026 0.00000 0.00001 -0.00009 -0.00008 0.00018 Item Value Threshold Converged? Maximum Force 0.000544 0.000002 NO RMS Force 0.000135 0.000001 NO Maximum Displacement 0.190491 0.000006 NO RMS Displacement 0.030826 0.000004 NO Predicted change in Energy=-2.211000D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Sep 20 19:51:21 2008, MaxMem= 1009254400 cpu: 2.2 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -0.338786 -0.754754 0.004989 2 47 0 0.134146 1.083532 7.318169 3 47 0 1.508106 -0.069722 5.124086 4 47 0 -1.493144 -0.228365 4.926773 5 47 0 0.152842 -2.526351 4.606975 6 47 0 1.268755 -1.020665 2.360611 7 47 0 -1.516222 -1.626660 2.396393 8 47 0 -0.874871 1.098723 2.323619 9 47 0 1.870702 1.711878 2.863013 10 47 0 -0.207167 2.282460 4.803465 11 7 0 -0.174126 -0.306109 -2.327615 12 6 0 -1.285058 -0.138699 -3.093018 13 6 0 1.047326 -0.206619 -2.916159 14 6 0 -1.215420 0.133007 -4.470047 15 1 0 -2.240033 -0.225615 -2.583442 16 6 0 1.201532 0.062660 -4.286774 17 1 0 1.907581 -0.346633 -2.268374 18 6 0 0.050147 0.235541 -5.078220 19 1 0 -2.128785 0.259779 -5.042840 20 1 0 2.196514 0.133822 -4.715004 21 1 0 0.136846 0.444917 -6.140897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 7.555499 0.000000 3 Ag 5.485020 2.834036 0.000000 4 Ag 5.082675 3.176149 3.011910 0.000000 5 Ag 4.955657 4.514662 2.852923 2.844694 0.000000 6 Ag 2.864237 5.503850 2.932299 3.852403 2.925492 7 Ag 2.804531 5.855999 4.360152 2.891121 2.912368 8 Ag 3.016424 5.095476 3.858298 2.986609 4.405800 9 Ag 4.374290 4.822743 2.901384 4.397625 4.894388 10 Ag 5.680437 2.806717 2.928775 2.823682 4.826270 11 N 2.381058 9.750245 7.642881 7.373737 7.288685 12 C 3.297362 10.578317 8.679132 8.022991 8.188915 13 C 3.279461 10.355668 8.054602 8.244152 7.923308 14 C 4.645703 11.903229 9.975274 9.407866 9.557022 15 H 3.254950 10.266084 8.571980 7.547262 7.919680 16 C 4.632491 11.698555 9.416783 9.603927 9.322097 17 H 3.221941 9.853539 7.408422 7.959211 7.422985 18 C 5.193358 12.425643 10.310475 10.133945 10.071822 19 H 5.451050 12.593409 10.802867 10.001775 10.299867 20 H 5.430989 12.245512 9.865244 10.329986 9.907190 21 H 6.279916 13.474208 11.359800 11.207296 11.151029 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.850369 0.000000 8 Ag 3.014682 2.800775 0.000000 9 Ag 2.842805 4.778580 2.864451 0.000000 10 Ag 4.365377 4.773765 2.827843 2.899734 0.000000 11 N 4.957011 5.085404 4.909030 5.932639 7.586440 12 C 6.086205 5.692197 5.571303 6.989833 8.329364 13 C 5.343782 6.067249 5.731844 6.144706 8.207427 14 C 7.359346 7.094711 6.870406 8.111150 9.572604 15 H 6.114520 5.223561 5.262773 7.093370 8.061599 16 C 6.735417 7.409772 7.005867 7.367982 9.462789 17 H 4.721220 5.926293 5.560350 5.529011 7.835508 18 C 7.641942 7.860735 7.509192 8.279926 10.094741 19 H 8.245841 7.699096 7.519364 8.978140 10.233942 20 H 7.228963 8.213141 7.739939 7.747436 10.049656 21 H 8.700850 8.939205 8.549799 9.256449 11.102881 11 12 13 14 15 11 N 0.000000 12 C 1.359426 0.000000 13 C 1.359495 2.340065 0.000000 14 C 2.422216 1.405306 2.765851 0.000000 15 H 2.083243 1.085910 3.304208 2.176631 0.000000 16 C 2.422133 2.765634 1.405302 2.424911 3.850820 17 H 2.082943 3.303970 1.085941 3.851045 4.161324 18 C 2.812386 2.421540 2.421648 1.407852 3.417823 19 H 3.393135 2.161589 3.850711 1.085541 2.509307 20 H 3.393095 3.850513 2.161568 3.420715 4.935150 21 H 3.898957 3.413500 3.413562 2.172015 4.330664 16 17 18 19 20 16 C 0.000000 17 H 2.177146 0.000000 18 C 1.407822 3.418219 0.000000 19 H 3.420746 4.935346 2.179354 0.000000 20 H 1.085557 2.510044 2.179257 4.339533 0.000000 21 H 2.171969 4.331107 1.086571 2.524497 2.524318 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag10N Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.1394884 0.0525027 0.0477913 Leave Link 202 at Sat Sep 20 19:51:32 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3227.2006467695 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Sep 20 19:51:43 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6671 LenP2D= 27284. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 5 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1754 NPtTot= 722500 NUsed= 734863 NTot= 734895 NSgBfM= 303 303 303 303. Leave Link 302 at Sat Sep 20 19:52:09 2008, MaxMem= 1009254400 cpu: 58.2 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Sep 20 19:52:20 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 13395.3534050775 Leave Link 401 at Sat Sep 20 19:52:47 2008, MaxMem= 1009254400 cpu: 66.2 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 734862 words used for storage of precomputed grid. IEnd= 1078660 IEndB= 1078660 NGot=1009254400 MDV=1008285101 LenX=1008285101 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.30894824822 DIIS: error= 2.24D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.30894824822 IErMin= 1 ErrMin= 2.24D-03 ErrMax= 2.24D-03 EMaxC= 1.00D-01 BMatC= 4.34D-04 BMatP= 4.34D-04 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.24D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.081 Goal= None Shift= 0.000 GapD= 0.081 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=3.54D-04 MaxDP=7.35D-03 OVMax= 7.02D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.77D-04 CP: 1.00D+00 E= -1706.30948575511 Delta-E= -0.000537506894 Rises=F Damp=T DIIS: error= 1.19D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.30948575511 IErMin= 2 ErrMin= 1.19D-03 ErrMax= 1.19D-03 EMaxC= 1.00D-01 BMatC= 1.23D-04 BMatP= 4.34D-04 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.19D-02 Coeff-Com: -0.105D+01 0.205D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.103D+01 0.203D+01 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=2.07D-04 MaxDP=4.72D-03 DE=-5.38D-04 OVMax= 4.23D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 7.61D-05 CP: 1.00D+00 2.09D+00 E= -1706.31003765939 Delta-E= -0.000551904274 Rises=F Damp=F DIIS: error= 3.76D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1706.31003765939 IErMin= 3 ErrMin= 3.76D-04 ErrMax= 3.76D-04 EMaxC= 1.00D-01 BMatC= 3.24D-05 BMatP= 1.23D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.76D-03 Coeff-Com: -0.689D+00 0.130D+01 0.385D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.687D+00 0.130D+01 0.388D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=5.45D-05 MaxDP=1.49D-03 DE=-5.52D-04 OVMax= 4.16D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.97D-05 CP: 1.00D+00 2.12D+00 4.07D-01 E= -1706.31008320383 Delta-E= -0.000045544441 Rises=F Damp=F DIIS: error= 1.30D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.31008320383 IErMin= 4 ErrMin= 1.30D-04 ErrMax= 1.30D-04 EMaxC= 1.00D-01 BMatC= 2.26D-06 BMatP= 3.24D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.30D-03 Coeff-Com: -0.298D+00 0.557D+00 0.243D+00 0.498D+00 Coeff-En: 0.000D+00 0.000D+00 0.649D-01 0.935D+00 Coeff: -0.297D+00 0.556D+00 0.242D+00 0.499D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=1.73D-05 MaxDP=5.69D-04 DE=-4.55D-05 OVMax= 1.32D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.01D-05 CP: 1.00D+00 2.13D+00 4.73D-01 5.61D-01 E= -1706.31008697680 Delta-E= -0.000003772976 Rises=F Damp=F DIIS: error= 3.60D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.31008697680 IErMin= 5 ErrMin= 3.60D-05 ErrMax= 3.60D-05 EMaxC= 1.00D-01 BMatC= 3.70D-07 BMatP= 2.26D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.552D-01 0.100D+00 0.816D-01 0.328D+00 0.546D+00 Coeff: -0.552D-01 0.100D+00 0.816D-01 0.328D+00 0.546D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=5.36D-06 MaxDP=2.58D-04 DE=-3.77D-06 OVMax= 4.13D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 3.37D-06 CP: 1.00D+00 2.13D+00 4.73D-01 6.40D-01 6.58D-01 E= -1706.31008752682 Delta-E= -0.000000550011 Rises=F Damp=F DIIS: error= 1.31D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.31008752682 IErMin= 6 ErrMin= 1.31D-05 ErrMax= 1.31D-05 EMaxC= 1.00D-01 BMatC= 4.16D-08 BMatP= 3.70D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.909D-02-0.188D-01 0.157D-01 0.132D+00 0.322D+00 0.540D+00 Coeff: 0.909D-02-0.188D-01 0.157D-01 0.132D+00 0.322D+00 0.540D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=1.47D-06 MaxDP=5.53D-05 DE=-5.50D-07 OVMax= 8.31D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 9.74D-07 CP: 1.00D+00 2.13D+00 4.77D-01 6.57D-01 6.85D-01 CP: 7.40D-01 E= -1706.31008757184 Delta-E= -0.000000045027 Rises=F Damp=F DIIS: error= 4.57D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.31008757184 IErMin= 7 ErrMin= 4.57D-06 ErrMax= 4.57D-06 EMaxC= 1.00D-01 BMatC= 3.43D-09 BMatP= 4.16D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.101D-01-0.197D-01 0.211D-02 0.481D-01 0.142D+00 0.295D+00 Coeff-Com: 0.522D+00 Coeff: 0.101D-01-0.197D-01 0.211D-02 0.481D-01 0.142D+00 0.295D+00 Coeff: 0.522D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=5.10D-07 MaxDP=1.87D-05 DE=-4.50D-08 OVMax= 4.00D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 4.53D-07 CP: 1.00D+00 2.13D+00 4.78D-01 6.58D-01 6.99D-01 CP: 7.30D-01 8.45D-01 E= -1706.31008757598 Delta-E= -0.000000004140 Rises=F Damp=F DIIS: error= 2.53D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1706.31008757598 IErMin= 8 ErrMin= 2.53D-06 ErrMax= 2.53D-06 EMaxC= 1.00D-01 BMatC= 8.04D-10 BMatP= 3.43D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.499D-02-0.955D-02-0.172D-02 0.618D-02 0.313D-01 0.834D-01 Coeff-Com: 0.342D+00 0.543D+00 Coeff: 0.499D-02-0.955D-02-0.172D-02 0.618D-02 0.313D-01 0.834D-01 Coeff: 0.342D+00 0.543D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=2.35D-07 MaxDP=7.75D-06 DE=-4.14D-09 OVMax= 2.41D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.83D-07 CP: 1.00D+00 2.13D+00 4.78D-01 6.61D-01 7.00D-01 CP: 7.38D-01 9.25D-01 7.77D-01 E= -1706.31008757772 Delta-E= -0.000000001739 Rises=F Damp=F DIIS: error= 4.40D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1706.31008757772 IErMin= 9 ErrMin= 4.40D-07 ErrMax= 4.40D-07 EMaxC= 1.00D-01 BMatC= 6.41D-11 BMatP= 8.04D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.153D-02-0.289D-02-0.921D-03-0.947D-03 0.234D-02 0.129D-01 Coeff-Com: 0.117D+00 0.285D+00 0.586D+00 Coeff: 0.153D-02-0.289D-02-0.921D-03-0.947D-03 0.234D-02 0.129D-01 Coeff: 0.117D+00 0.285D+00 0.586D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=1.07D-07 MaxDP=2.91D-06 DE=-1.74D-09 OVMax= 1.60D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 8.54D-08 CP: 1.00D+00 2.13D+00 4.78D-01 6.61D-01 7.01D-01 CP: 7.44D-01 9.37D-01 8.87D-01 8.31D-01 E= -1706.31008757717 Delta-E= 0.000000000551 Rises=F Damp=F DIIS: error= 2.94D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -1706.31008757772 IErMin=10 ErrMin= 2.94D-07 ErrMax= 2.94D-07 EMaxC= 1.00D-01 BMatC= 2.70D-11 BMatP= 6.41D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.332D-04 0.917D-04-0.217D-03-0.207D-02-0.571D-02-0.107D-01 Coeff-Com: 0.842D-02 0.851D-01 0.426D+00 0.499D+00 Coeff: -0.332D-04 0.917D-04-0.217D-03-0.207D-02-0.571D-02-0.107D-01 Coeff: 0.842D-02 0.851D-01 0.426D+00 0.499D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=5.94D-08 MaxDP=1.36D-06 DE= 5.51D-10 OVMax= 6.80D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 3.12D-08 CP: 1.00D+00 2.13D+00 4.78D-01 6.60D-01 7.02D-01 CP: 7.47D-01 9.63D-01 9.00D-01 9.78D-01 6.40D-01 E= -1706.31008757670 Delta-E= 0.000000000471 Rises=F Damp=F DIIS: error= 7.93D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin= 9 EnMin= -1706.31008757772 IErMin=11 ErrMin= 7.93D-08 ErrMax= 7.93D-08 EMaxC= 1.00D-01 BMatC= 2.82D-12 BMatP= 2.70D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.385D-03 0.748D-03 0.962D-04-0.110D-02-0.423D-02-0.106D-01 Coeff-Com: -0.229D-01-0.120D-01 0.160D+00 0.297D+00 0.594D+00 Coeff: -0.385D-03 0.748D-03 0.962D-04-0.110D-02-0.423D-02-0.106D-01 Coeff: -0.229D-01-0.120D-01 0.160D+00 0.297D+00 0.594D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=2.34D-08 MaxDP=6.68D-07 DE= 4.71D-10 OVMax= 3.55D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.31D-08 CP: 1.00D+00 2.13D+00 4.78D-01 6.61D-01 7.02D-01 CP: 7.48D-01 9.71D-01 9.26D-01 1.01D+00 7.38D-01 CP: 8.23D-01 E= -1706.31008757669 Delta-E= 0.000000000009 Rises=F Damp=F DIIS: error= 4.18D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin= 9 EnMin= -1706.31008757772 IErMin=12 ErrMin= 4.18D-08 ErrMax= 4.18D-08 EMaxC= 1.00D-01 BMatC= 4.78D-13 BMatP= 2.82D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.221D-03 0.426D-03 0.901D-04-0.366D-03-0.174D-02-0.510D-02 Coeff-Com: -0.138D-01-0.175D-01 0.342D-01 0.970D-01 0.352D+00 0.555D+00 Coeff: -0.221D-03 0.426D-03 0.901D-04-0.366D-03-0.174D-02-0.510D-02 Coeff: -0.138D-01-0.175D-01 0.342D-01 0.970D-01 0.352D+00 0.555D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=1.03D-08 MaxDP=4.74D-07 DE= 9.09D-12 OVMax= 1.48D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 5.98D-09 CP: 1.00D+00 2.13D+00 4.78D-01 6.61D-01 7.02D-01 CP: 7.48D-01 9.75D-01 9.31D-01 1.03D+00 7.40D-01 CP: 9.09D-01 6.35D-01 E= -1706.31008757564 Delta-E= 0.000000001055 Rises=F Damp=F DIIS: error= 1.76D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin= 9 EnMin= -1706.31008757772 IErMin=13 ErrMin= 1.76D-08 ErrMax= 1.76D-08 EMaxC= 1.00D-01 BMatC= 9.57D-14 BMatP= 4.78D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.613D-04 0.117D-03 0.382D-04 0.316D-05-0.231D-03-0.104D-02 Coeff-Com: -0.405D-02-0.809D-02-0.831D-02 0.291D-02 0.844D-01 0.346D+00 Coeff-Com: 0.588D+00 Coeff: -0.613D-04 0.117D-03 0.382D-04 0.316D-05-0.231D-03-0.104D-02 Coeff: -0.405D-02-0.809D-02-0.831D-02 0.291D-02 0.844D-01 0.346D+00 Coeff: 0.588D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=3.88D-09 MaxDP=8.52D-08 DE= 1.06D-09 OVMax= 5.57D-07 Cycle 14 Pass 1 IDiag 1: RMSU= 2.26D-09 CP: 1.00D+00 2.13D+00 4.78D-01 6.61D-01 7.02D-01 CP: 7.48D-01 9.76D-01 9.33D-01 1.04D+00 7.54D-01 CP: 9.04D-01 7.72D-01 7.84D-01 E= -1706.31008757719 Delta-E= -0.000000001553 Rises=F Damp=F DIIS: error= 8.70D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin= 9 EnMin= -1706.31008757772 IErMin=14 ErrMin= 8.70D-09 ErrMax= 8.70D-09 EMaxC= 1.00D-01 BMatC= 2.30D-14 BMatP= 9.57D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.132D-05-0.342D-05 0.767D-05 0.631D-04 0.144D-03 0.223D-03 Coeff-Com: 0.233D-04-0.134D-02-0.849D-02-0.145D-01-0.153D-01 0.126D+00 Coeff-Com: 0.384D+00 0.530D+00 Coeff: 0.132D-05-0.342D-05 0.767D-05 0.631D-04 0.144D-03 0.223D-03 Coeff: 0.233D-04-0.134D-02-0.849D-02-0.145D-01-0.153D-01 0.126D+00 Coeff: 0.384D+00 0.530D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=1.63D-09 MaxDP=4.38D-08 DE=-1.55D-09 OVMax= 2.19D-07 SCF Done: E(RB+HF-LYP) = -1706.31008758 A.U. after 14 cycles Convg = 0.1633D-08 -V/T = 3.1695 S**2 = 0.0000 KE= 7.864975053072D+02 PE=-1.016410685935D+04 EE= 4.444098619693D+03 Leave Link 502 at Sat Sep 20 20:05:10 2008, MaxMem= 1009254400 cpu: 2914.3 (Enter /share/apps//g03/l801.exe) Range of M.O.s used for correlation: 1 284 NBasis= 284 NAE= 116 NBE= 116 NFC= 0 NFV= 0 NROrb= 284 NOA= 116 NOB= 116 NVA= 168 NVB= 168 **** Warning!!: The largest alpha MO coefficient is 0.12616980D+02 **** Warning!!: The smallest alpha delta epsilon is 0.62439239D-01 Leave Link 801 at Sat Sep 20 20:05:21 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l1101.exe) Using compressed storage, NAtomX= 21. Will process 22 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6671 LenP2D= 27284. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Sat Sep 20 20:05:55 2008, MaxMem= 1009254400 cpu: 95.4 (Enter /share/apps//g03/l1102.exe) Use density number 0. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sat Sep 20 20:06:06 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 21. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 1009254230. G2DrvN: will do 22 centers at a time, making 1 passes doing MaxLOS=2. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Sat Sep 20 20:39:31 2008, MaxMem= 1009254400 cpu: 7956.1 (Enter /share/apps//g03/l1002.exe) Minotr: Closed-shell wavefunction. DoAtom=TTTTTTTTTTTTTTTTTTTTT Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F. MDV= 1009254209 using IRadAn= 1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 66 IRICut= 66 DoRegI=T DoRafI=T ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. There are 66 degrees of freedom in the 1st order CPHF. 63 vectors were produced by pass 0. AX will form 63 AO Fock derivatives at one time. 63 vectors were produced by pass 1. 63 vectors were produced by pass 2. 63 vectors were produced by pass 3. 63 vectors were produced by pass 4. 59 vectors were produced by pass 5. 32 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 2.87D-15 Conv= 1.00D-12. Inverted reduced A of dimension 415 with in-core refinement. Isotropic polarizability for W= 0.000000 513.69 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Sat Sep 20 21:29:26 2008, MaxMem= 1009254400 cpu: 11861.7 (Enter /share/apps//g03/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 7261 LenP2D= 41181. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Sat Sep 20 21:30:30 2008, MaxMem= 1009254400 cpu: 213.0 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Sep 20 21:30:41 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral second derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sat Sep 20 22:11:03 2008, MaxMem= 1009254400 cpu: 9622.1 (Enter /share/apps//g03/l716.exe) Dipole =-1.96120347D-02 1.00058509D-02-3.95026891D+00 Polarizability= 4.00706321D+02 2.28278659D+01 4.30667628D+02 1.21961469D+01 4.62584359D+01 7.09706188D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000063381 0.000040750 -0.000015315 2 47 0.000024250 0.000040885 -0.000001043 3 47 0.000007403 -0.000028244 0.000048227 4 47 -0.000057743 -0.000034413 0.000137200 5 47 0.000010698 -0.000066521 -0.000022809 6 47 0.000015088 0.000063073 -0.000057854 7 47 -0.000017822 -0.000024181 -0.000015207 8 47 0.000176652 0.000086103 -0.000094841 9 47 0.000013575 0.000009423 0.000012051 10 47 -0.000101470 -0.000011142 0.000034351 11 7 -0.000002757 -0.000074778 -0.000023570 12 6 0.000001286 0.000000151 -0.000000042 13 6 -0.000002958 -0.000000068 -0.000000905 14 6 -0.000000228 -0.000000469 -0.000000631 15 1 -0.000000452 -0.000000463 0.000000526 16 6 0.000000095 0.000000137 -0.000000666 17 1 0.000000311 -0.000000240 0.000000603 18 6 -0.000000892 -0.000000015 0.000000423 19 1 -0.000000599 -0.000000379 0.000000016 20 1 -0.000000371 0.000000372 -0.000000444 21 1 -0.000000684 0.000000020 -0.000000070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000176652 RMS 0.000042584 Leave Link 716 at Sat Sep 20 22:11:15 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000062333 RMS 0.000011937 Search for a local minimum. Step number 14 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Trust test= 1.02D+00 RLast= 3.69D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00003 0.00033 0.00037 0.00103 0.00148 Eigenvalues --- 0.00208 0.00246 0.00310 0.00373 0.00444 Eigenvalues --- 0.00532 0.00607 0.00686 0.00826 0.00866 Eigenvalues --- 0.00943 0.01004 0.01060 0.01273 0.01406 Eigenvalues --- 0.01534 0.01545 0.01692 0.01791 0.01816 Eigenvalues --- 0.01923 0.01997 0.02223 0.02244 0.02354 Eigenvalues --- 0.02587 0.02616 0.02726 0.02842 0.02890 Eigenvalues --- 0.03168 0.03171 0.03433 0.10959 0.11535 Eigenvalues --- 0.12353 0.13028 0.13378 0.18968 0.20614 Eigenvalues --- 0.21253 0.29150 0.36405 0.36496 0.36689 Eigenvalues --- 0.36820 0.36879 0.41239 0.41487 0.47917 Eigenvalues --- 0.49632 0.521251000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.31417092D-05. Quintic linear search produced a step of 0.10513. Iteration 1 RMS(Cart)= 0.03102725 RMS(Int)= 0.00069170 Iteration 2 RMS(Cart)= 0.00093164 RMS(Int)= 0.00025505 Iteration 3 RMS(Cart)= 0.00000151 RMS(Int)= 0.00025505 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025505 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.41262 0.00001 0.00093 -0.00162 -0.00043 5.41220 R2 5.29980 0.00001 -0.00235 0.00692 0.00476 5.30456 R3 5.70021 0.00001 0.00422 -0.00561 -0.00154 5.69868 R4 8.26621 0.00004 0.00958 0.04091 0.05037 8.31658 R5 4.49955 0.00001 0.00017 0.00184 0.00201 4.50156 R6 5.35555 0.00001 -0.00022 0.00201 0.00178 5.35733 R7 6.00205 0.00000 0.00372 -0.03860 -0.03499 5.96706 R8 8.53148 0.00002 0.00339 -0.00432 -0.00087 8.53061 R9 5.30393 0.00000 0.00039 0.00344 0.00396 5.30788 R10 5.39124 0.00001 -0.00272 0.00192 -0.00065 5.39060 R11 5.54124 0.00003 0.00305 0.00369 0.00675 5.54799 R12 5.48282 0.00001 -0.00320 -0.00109 -0.00439 5.47843 R13 5.53458 0.00001 0.00209 0.00731 0.00929 5.54388 R14 5.37569 0.00002 0.00200 0.00334 0.00518 5.38087 R15 5.46343 0.00004 -0.00611 -0.00565 -0.01165 5.45177 R16 5.64387 0.00006 0.00669 0.03021 0.03666 5.68054 R17 5.33599 0.00001 -0.00217 -0.00196 -0.00392 5.33206 R18 5.52838 0.00002 0.00218 0.00333 0.00550 5.53388 R19 5.50358 0.00000 -0.00156 -0.00815 -0.00973 5.49385 R20 5.38642 0.00000 0.00296 0.00450 0.00717 5.39359 R21 5.37212 -0.00001 0.00144 0.00395 0.00542 5.37755 R22 5.29270 0.00001 0.00274 -0.00505 -0.00208 5.29062 R23 5.41303 -0.00004 0.00078 -0.00291 -0.00218 5.41085 R24 5.34385 0.00001 0.00071 -0.00404 -0.00328 5.34057 R25 5.47970 0.00003 0.00139 -0.00155 -0.00022 5.47948 R26 2.56894 0.00000 0.00000 -0.00001 -0.00001 2.56893 R27 2.56907 0.00000 0.00000 -0.00003 -0.00003 2.56905 R28 2.65564 0.00000 0.00000 0.00001 0.00001 2.65565 R29 2.05207 0.00000 0.00000 0.00001 0.00001 2.05208 R30 2.65564 0.00000 0.00000 0.00002 0.00002 2.65566 R31 2.05213 0.00000 0.00000 0.00001 0.00001 2.05215 R32 2.66045 0.00000 0.00000 0.00000 0.00000 2.66046 R33 2.05137 0.00000 0.00000 0.00000 0.00000 2.05138 R34 2.66040 0.00000 0.00000 0.00000 0.00000 2.66040 R35 2.05141 0.00000 0.00000 0.00000 0.00000 2.05140 R36 2.05332 0.00000 0.00000 0.00000 0.00000 2.05332 A1 1.07540 -0.00002 0.00131 -0.00654 -0.00541 1.06999 A2 2.47248 0.00001 0.00014 0.01203 0.01106 2.48354 A3 1.40022 -0.00001 -0.00203 -0.00422 -0.00624 1.39398 A4 2.74648 -0.00001 -0.00148 -0.01895 -0.02061 2.72587 A5 2.27777 0.00002 0.00171 0.02819 0.03050 2.30827 A6 2.09312 0.00002 0.00427 0.03146 0.03558 2.12870 A7 1.04420 0.00001 -0.00085 0.00333 0.00243 1.04662 A8 1.37353 0.00000 -0.00042 0.00137 0.00095 1.37448 A9 2.53573 0.00000 0.00217 -0.00694 -0.00484 2.53089 A10 1.99769 0.00000 -0.00048 -0.00130 -0.00177 1.99591 A11 2.03406 0.00000 0.00070 0.00209 0.00279 2.03685 A12 1.97524 0.00000 0.00046 -0.00108 -0.00059 1.97465 A13 1.68049 -0.00001 0.00080 -0.00525 -0.00450 1.67599 A14 2.61165 -0.00001 -0.00032 0.00483 0.00455 2.61620 A15 1.94621 -0.00001 -0.00068 0.00044 -0.00024 1.94597 A16 1.71245 -0.00002 0.00045 -0.00821 -0.00776 1.70469 A17 2.03743 -0.00001 0.00037 0.00117 0.00157 2.03900 A18 1.97739 -0.00001 0.00015 -0.00512 -0.00501 1.97238 A19 1.62199 0.00000 0.00048 -0.00090 -0.00048 1.62151 A20 1.77873 0.00000 -0.00113 -0.00637 -0.00750 1.77123 A21 1.11396 0.00000 -0.00037 -0.00178 -0.00221 1.11175 A22 1.71511 0.00000 -0.00088 -0.00070 -0.00163 1.71349 A23 1.46185 0.00001 0.00079 0.00030 0.00099 1.46284 A24 2.48288 0.00001 -0.00148 0.00525 0.00364 2.48652 A25 2.05466 0.00000 -0.00216 -0.00369 -0.00582 2.04885 A26 1.70810 0.00000 -0.00309 -0.00374 -0.00672 1.70138 A27 2.02615 0.00000 -0.00214 0.00018 -0.00193 2.02422 A28 1.99218 0.00001 -0.00228 0.00311 0.00092 1.99310 A29 2.20506 0.00001 0.00271 0.00689 0.00949 2.21455 A30 2.09747 0.00000 0.00000 -0.00290 -0.00288 2.09459 A31 1.47099 0.00001 0.00202 0.00161 0.00355 1.47455 A32 1.76104 0.00000 0.00213 0.00184 0.00381 1.76485 A33 1.12526 -0.00001 0.00132 -0.00771 -0.00656 1.11870 A34 2.01943 0.00000 -0.00341 -0.00098 -0.00428 2.01515 A35 2.66667 0.00002 -0.00016 0.01040 0.01011 2.67677 A36 1.70057 0.00001 -0.00212 -0.00164 -0.00373 1.69684 A37 2.00743 0.00001 -0.00206 0.00796 0.00588 2.01330 A38 2.02485 0.00000 -0.00340 -0.00492 -0.00827 2.01658 A39 1.67075 0.00000 -0.00115 -0.00526 -0.00637 1.66439 A40 1.75812 0.00000 -0.00112 -0.00730 -0.00845 1.74968 A41 1.46613 0.00000 0.00142 -0.00094 0.00042 1.46654 A42 1.11298 -0.00001 0.00170 -0.00775 -0.00622 1.10676 A43 1.72710 0.00000 0.00131 -0.00369 -0.00246 1.72465 A44 2.25959 0.00000 0.00233 -0.00254 -0.00034 2.25925 A45 2.01348 0.00000 -0.00204 -0.00161 -0.00366 2.00982 A46 1.10157 0.00000 -0.00046 -0.00181 -0.00235 1.09922 A47 1.46872 -0.00001 0.00056 -0.00218 -0.00172 1.46700 A48 1.75239 0.00001 -0.00040 0.00509 0.00461 1.75700 A49 2.11562 0.00000 0.00005 -0.00070 -0.00065 2.11497 A50 2.09442 0.00000 -0.00005 0.00075 0.00069 2.09512 A51 2.07313 0.00000 0.00000 -0.00002 -0.00003 2.07310 A52 2.13533 0.00000 0.00000 0.00002 0.00002 2.13535 A53 2.03153 0.00000 0.00000 -0.00004 -0.00004 2.03149 A54 2.11633 0.00000 0.00000 0.00002 0.00002 2.11635 A55 2.13512 0.00000 0.00000 0.00003 0.00003 2.13515 A56 2.03092 0.00000 0.00000 -0.00001 -0.00001 2.03091 A57 2.11715 0.00000 0.00000 -0.00002 -0.00002 2.11713 A58 2.07364 0.00000 0.00000 -0.00001 -0.00001 2.07364 A59 2.09200 0.00000 0.00000 0.00001 0.00001 2.09201 A60 2.11754 0.00000 0.00000 0.00000 0.00000 2.11754 A61 2.07383 0.00000 0.00000 -0.00002 -0.00002 2.07381 A62 2.09195 0.00000 0.00000 0.00002 0.00002 2.09197 A63 2.11740 0.00000 0.00000 0.00000 0.00000 2.11740 A64 2.07533 0.00000 0.00000 0.00000 0.00000 2.07533 A65 2.10394 0.00000 0.00000 0.00000 0.00000 2.10394 A66 2.10391 0.00000 0.00000 0.00000 0.00000 2.10392 D1 0.13987 0.00002 0.00590 0.01510 0.02086 0.16074 D2 1.41529 0.00001 0.00118 0.01102 0.01219 1.42748 D3 2.24233 0.00003 0.01017 0.05456 0.06596 2.30829 D4 -2.76544 0.00002 0.00545 0.05048 0.05729 -2.70815 D5 0.34137 0.00000 -0.00012 -0.00402 -0.00399 0.33738 D6 -0.90553 0.00000 -0.00264 -0.00759 -0.01001 -0.91554 D7 -2.35422 -0.00002 -0.00530 -0.06124 -0.06529 -2.41951 D8 2.68207 -0.00003 -0.00783 -0.06482 -0.07131 2.61076 D9 -0.98886 -0.00002 -0.00118 -0.00786 -0.00905 -0.99792 D10 0.22560 -0.00002 -0.01036 -0.01928 -0.02988 0.19571 D11 2.93263 -0.00003 -0.00232 -0.02205 -0.02386 2.90878 D12 -2.13609 -0.00003 -0.01150 -0.03347 -0.04469 -2.18078 D13 0.43088 0.00000 0.00068 0.00217 0.00268 0.43355 D14 -0.63647 0.00000 0.00024 0.00123 0.00126 -0.63521 D15 -2.90349 0.00000 0.00152 0.01313 0.01584 -2.88765 D16 2.31235 0.00000 0.00108 0.01219 0.01442 2.32677 D17 -3.02090 -0.00001 -0.00386 -0.00626 -0.01043 -3.03133 D18 0.11507 -0.00001 -0.00426 -0.00102 -0.00559 0.10948 D19 0.40118 0.00002 0.00443 0.07541 0.07947 0.48065 D20 -2.74604 0.00002 0.00403 0.08065 0.08431 -2.66173 D21 -1.37775 0.00000 0.00093 0.03041 0.03206 -1.34569 D22 1.75822 0.00000 0.00053 0.03564 0.03690 1.79512 D23 -2.22774 0.00000 -0.00043 0.01782 0.01735 -2.21039 D24 0.90823 0.00000 -0.00083 0.02306 0.02219 0.93041 D25 0.28684 0.00001 0.00163 0.00351 0.00519 0.29202 D26 1.49320 0.00000 0.00141 0.00313 0.00459 1.49779 D27 0.02413 -0.00002 -0.00105 -0.00485 -0.00597 0.01816 D28 -1.03582 0.00001 -0.00096 0.00423 0.00329 -1.03253 D29 0.51684 0.00000 0.00169 -0.00543 -0.00381 0.51303 D30 -0.50168 0.00000 0.00093 -0.00712 -0.00617 -0.50784 D31 0.23752 -0.00002 -0.00192 -0.00258 -0.00460 0.23293 D32 -1.00072 0.00000 -0.00100 -0.00084 -0.00180 -1.00252 D33 -1.39679 -0.00001 -0.00073 -0.00621 -0.00698 -1.40377 D34 -0.50717 0.00000 -0.00197 -0.00754 -0.00950 -0.51667 D35 -0.23813 -0.00001 0.00006 -0.00720 -0.00717 -0.24529 D36 0.65149 0.00000 -0.00117 -0.00853 -0.00968 0.64180 D37 0.38398 -0.00002 -0.00633 -0.01187 -0.01809 0.36588 D38 -0.44408 -0.00001 -0.00104 -0.00279 -0.00391 -0.44799 D39 -0.30757 -0.00001 -0.00442 -0.01098 -0.01531 -0.32288 D40 -1.13562 0.00000 0.00087 -0.00190 -0.00113 -1.13676 D41 -2.08961 0.00000 -0.00161 0.00530 0.00376 -2.08585 D42 -1.36100 0.00000 -0.00145 -0.00068 -0.00219 -1.36318 D43 0.05999 0.00000 0.00101 0.00273 0.00383 0.06382 D44 0.78860 0.00000 0.00117 -0.00325 -0.00211 0.78649 D45 0.24145 0.00001 0.00014 0.00756 0.00773 0.24918 D46 -0.86749 -0.00001 -0.00136 -0.00163 -0.00295 -0.87044 D47 1.30266 0.00001 0.00087 0.00554 0.00639 1.30905 D48 0.19372 -0.00001 -0.00063 -0.00365 -0.00429 0.18943 D49 1.27298 -0.00001 -0.00012 -0.00038 -0.00053 1.27246 D50 0.21441 -0.00001 -0.00045 -0.00021 -0.00069 0.21372 D51 0.25459 0.00001 0.00013 0.00844 0.00862 0.26321 D52 -0.80399 0.00001 -0.00019 0.00862 0.00845 -0.79553 D53 -1.02085 0.00002 0.00085 0.00913 0.00995 -1.01090 D54 -0.19957 0.00001 0.00100 0.00286 0.00390 -0.19566 D55 0.04030 0.00000 0.00089 0.00866 0.00944 0.04974 D56 0.86158 0.00000 0.00104 0.00239 0.00339 0.86497 D57 2.33897 0.00001 0.00067 0.00942 0.01025 2.34922 D58 0.58578 -0.00001 0.00082 -0.00394 -0.00314 0.58264 D59 0.57853 0.00002 0.00090 0.00600 0.00697 0.58551 D60 -1.17465 0.00000 0.00105 -0.00736 -0.00642 -1.18107 D61 -0.24943 -0.00001 0.00008 -0.00802 -0.00799 -0.25741 D62 0.58969 -0.00001 -0.00128 -0.01472 -0.01608 0.57360 D63 -1.43721 0.00000 -0.00023 -0.00475 -0.00499 -1.44219 D64 -0.59809 0.00000 -0.00159 -0.01144 -0.01308 -0.61118 D65 -2.03214 -0.00001 0.00014 -0.00318 -0.00298 -2.03512 D66 0.03636 0.00001 -0.00044 0.00979 0.00945 0.04580 D67 -1.27477 -0.00001 0.00044 -0.00962 -0.00915 -1.28392 D68 0.79372 0.00000 -0.00014 0.00336 0.00328 0.79700 D69 1.76285 0.00001 0.00350 0.01367 0.01695 1.77979 D70 0.58591 0.00001 0.00128 0.01428 0.01555 0.60146 D71 1.10415 0.00001 0.00431 0.01239 0.01650 1.12066 D72 -0.07278 0.00001 0.00208 0.01300 0.01511 -0.05767 D73 0.18579 0.00000 -0.00040 0.00066 0.00030 0.18609 D74 1.28642 0.00001 0.00089 0.00761 0.00848 1.29490 D75 -0.87716 0.00000 0.00208 0.00373 0.00579 -0.87137 D76 0.22346 0.00001 0.00337 0.01068 0.01397 0.23743 D77 -1.40015 -0.00001 -0.00087 -0.00861 -0.00957 -1.40972 D78 -0.55422 -0.00001 -0.00092 -0.01119 -0.01222 -0.56644 D79 -0.21974 -0.00001 -0.00335 -0.01043 -0.01372 -0.23346 D80 0.62619 -0.00001 -0.00339 -0.01301 -0.01637 0.60982 D81 0.65426 -0.00001 -0.00381 -0.01644 -0.02025 0.63401 D82 -0.54511 -0.00002 -0.00213 -0.01812 -0.02024 -0.56535 D83 -0.22332 -0.00001 -0.00341 -0.01149 -0.01488 -0.23820 D84 -1.42269 -0.00002 -0.00174 -0.01318 -0.01487 -1.43755 D85 0.21022 0.00001 -0.00045 0.00544 0.00500 0.21522 D86 1.27450 0.00001 0.00006 0.00528 0.00536 1.27986 D87 -0.83899 0.00000 0.00295 0.01181 0.01472 -0.82428 D88 0.22529 0.00001 0.00345 0.01165 0.01507 0.24036 D89 -1.09834 0.00004 0.01190 0.01902 0.03122 -1.06712 D90 -0.37786 0.00003 0.00965 0.01758 0.02746 -0.35040 D91 0.10617 0.00003 0.00285 0.01289 0.01571 0.12188 D92 0.82665 0.00002 0.00060 0.01145 0.01195 0.83860 D93 1.94699 0.00000 0.00138 -0.00170 -0.00031 1.94669 D94 0.70409 0.00000 0.00042 0.00606 0.00662 0.71070 D95 1.23611 0.00001 0.00241 0.00509 0.00751 1.24362 D96 -0.00680 0.00001 0.00146 0.01284 0.01443 0.00763 D97 3.13632 0.00000 -0.00039 0.00521 0.00481 3.14113 D98 -0.00488 0.00000 -0.00043 0.00513 0.00470 -0.00018 D99 0.00028 0.00000 0.00000 0.00003 0.00003 0.00032 D100 -3.14092 0.00000 -0.00003 -0.00005 -0.00008 -3.14100 D101 -3.13636 0.00000 0.00038 -0.00512 -0.00475 -3.14111 D102 0.00494 0.00000 0.00041 -0.00499 -0.00458 0.00036 D103 -0.00026 0.00000 -0.00001 -0.00001 -0.00002 -0.00028 D104 3.14104 0.00000 0.00002 0.00011 0.00014 3.14118 D105 -0.00011 0.00000 0.00000 -0.00002 -0.00002 -0.00013 D106 -3.14126 0.00000 0.00000 -0.00003 -0.00004 -3.14130 D107 3.14108 0.00000 0.00004 0.00006 0.00010 3.14118 D108 -0.00007 0.00000 0.00003 0.00005 0.00008 0.00001 D109 0.00005 0.00000 0.00002 -0.00001 0.00001 0.00005 D110 3.14133 0.00000 0.00002 0.00005 0.00006 3.14139 D111 -3.14124 0.00000 -0.00002 -0.00014 -0.00016 -3.14140 D112 0.00004 0.00000 -0.00002 -0.00009 -0.00011 -0.00007 D113 -0.00011 0.00000 0.00001 0.00000 0.00000 -0.00010 D114 -3.14142 0.00000 0.00000 -0.00006 -0.00006 -3.14148 D115 3.14104 0.00000 0.00001 0.00001 0.00002 3.14106 D116 -0.00028 0.00000 0.00000 -0.00004 -0.00004 -0.00032 D117 0.00013 0.00000 -0.00001 0.00002 0.00000 0.00014 D118 3.14145 0.00000 -0.00001 0.00007 0.00006 3.14151 D119 -3.14114 0.00000 -0.00001 -0.00004 -0.00005 -3.14119 D120 0.00018 0.00000 -0.00001 0.00002 0.00001 0.00019 Item Value Threshold Converged? Maximum Force 0.000062 0.000002 NO RMS Force 0.000012 0.000001 NO Maximum Displacement 0.143427 0.000006 NO RMS Displacement 0.031043 0.000004 NO Predicted change in Energy=-1.386351D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Sep 20 22:11:26 2008, MaxMem= 1009254400 cpu: 2.3 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -0.311493 -0.688890 0.005045 2 47 0 0.086791 1.018970 7.354118 3 47 0 1.500113 -0.073084 5.152516 4 47 0 -1.494258 -0.260383 4.938715 5 47 0 0.179990 -2.534066 4.571083 6 47 0 1.290847 -0.963895 2.362891 7 47 0 -1.491493 -1.599832 2.383557 8 47 0 -0.860511 1.127592 2.348735 9 47 0 1.868452 1.762356 2.938912 10 47 0 -0.243819 2.267792 4.860014 11 7 0 -0.163501 -0.281219 -2.337264 12 6 0 -1.279921 -0.109383 -3.093638 13 6 0 1.052710 -0.215836 -2.941203 14 6 0 -1.221184 0.132869 -4.476664 15 1 0 -2.230407 -0.168706 -2.571849 16 6 0 1.196067 0.022600 -4.318703 17 1 0 1.917672 -0.358284 -2.300239 18 6 0 0.038986 0.200082 -5.100771 19 1 0 -2.138621 0.264399 -5.041825 20 1 0 2.187203 0.066967 -4.759287 21 1 0 0.117262 0.386079 -6.168440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 7.555414 0.000000 3 Ag 5.491593 2.834980 0.000000 4 Ag 5.091527 3.157631 3.007831 0.000000 5 Ag 4.949235 4.514204 2.852581 2.847436 0.000000 6 Ag 2.864010 5.503985 2.935872 3.858316 2.928404 7 Ag 2.807050 5.835716 4.352907 2.884955 2.907218 8 Ag 3.015611 5.095394 3.856858 3.006011 4.407858 9 Ag 4.400947 4.818816 2.899062 4.404373 4.896338 10 Ag 5.684828 2.808810 2.933693 2.821606 4.829175 11 N 2.382123 9.781412 7.675138 7.396703 7.274514 12 C 3.297805 10.597013 8.702239 8.036630 8.170579 13 C 3.281038 10.413999 8.107332 8.281433 7.910137 14 C 4.646347 11.935802 10.008446 9.427543 9.536118 15 H 3.254721 10.261813 8.578563 7.547111 7.901039 16 C 4.633978 11.767667 9.476581 9.644569 9.305764 17 H 3.223788 9.922477 7.469890 8.003330 7.414083 18 C 5.194465 12.481872 10.360474 10.166324 10.051876 19 H 5.451428 12.616705 10.829538 10.015078 10.276934 20 H 5.432648 12.330962 9.936577 10.378418 9.891920 21 H 6.281028 13.537395 11.414341 11.242055 11.129625 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.854164 0.000000 8 Ag 3.000477 2.799677 0.000000 9 Ag 2.845676 4.785598 2.863297 0.000000 10 Ag 4.362868 4.758996 2.826108 2.899618 0.000000 11 N 4.967155 5.078232 4.942586 6.011910 7.635752 12 C 6.092023 5.680304 5.596913 7.057429 8.365706 13 C 5.361876 6.061475 5.783482 6.257350 8.289052 14 C 7.368358 7.080815 6.906927 8.197063 9.627393 15 H 6.114181 5.210582 5.269645 7.134292 8.069426 16 C 6.754691 7.401050 7.064365 7.493452 9.558399 17 H 4.743886 5.924676 5.615967 5.652277 7.927013 18 C 7.656909 7.848389 7.560722 8.391909 10.177064 19 H 8.252259 7.683126 7.549772 9.054980 10.278632 20 H 7.252003 8.205562 7.806246 7.889120 10.162896 21 H 8.716843 8.925726 8.605124 9.375749 11.193660 11 12 13 14 15 11 N 0.000000 12 C 1.359420 0.000000 13 C 1.359481 2.340029 0.000000 14 C 2.422229 1.405311 2.765833 0.000000 15 H 2.083216 1.085912 3.304164 2.176648 0.000000 16 C 2.422155 2.765632 1.405315 2.424915 3.850821 17 H 2.082929 3.303942 1.085949 3.851035 4.161282 18 C 2.812406 2.421543 2.421644 1.407854 3.417835 19 H 3.393148 2.161600 3.850693 1.085541 2.509340 20 H 3.393117 3.850511 2.161593 3.420719 4.935150 21 H 3.898978 3.413505 3.413565 2.172017 4.330682 16 17 18 19 20 16 C 0.000000 17 H 2.177150 0.000000 18 C 1.407824 3.418218 0.000000 19 H 3.420749 4.935336 2.179354 0.000000 20 H 1.085557 2.510061 2.179259 4.339535 0.000000 21 H 2.171973 4.331113 1.086572 2.524495 2.524322 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag10N Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.1403026 0.0521718 0.0476279 Leave Link 202 at Sat Sep 20 22:11:37 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3225.0525296435 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Sep 20 22:11:48 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6667 LenP2D= 27264. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 5 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1754 NPtTot= 722500 NUsed= 734863 NTot= 734895 NSgBfM= 303 303 303 303. Leave Link 302 at Sat Sep 20 22:12:14 2008, MaxMem= 1009254400 cpu: 63.1 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Sep 20 22:12:25 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 13396.9461587158 Leave Link 401 at Sat Sep 20 22:12:53 2008, MaxMem= 1009254400 cpu: 66.1 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 734862 words used for storage of precomputed grid. IEnd= 1078660 IEndB= 1078660 NGot=1009254400 MDV=1008285101 LenX=1008285101 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.30824294294 DIIS: error= 2.88D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.30824294294 IErMin= 1 ErrMin= 2.88D-03 ErrMax= 2.88D-03 EMaxC= 1.00D-01 BMatC= 6.40D-04 BMatP= 6.40D-04 IDIUse=3 WtCom= 9.71D-01 WtEn= 2.88D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.076 Goal= None Shift= 0.000 GapD= 0.076 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=2.86D-04 MaxDP=8.46D-03 OVMax= 1.25D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.43D-04 CP: 1.00D+00 E= -1706.30911561797 Delta-E= -0.000872675030 Rises=F Damp=T DIIS: error= 1.53D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.30911561797 IErMin= 2 ErrMin= 1.53D-03 ErrMax= 1.53D-03 EMaxC= 1.00D-01 BMatC= 1.89D-04 BMatP= 6.40D-04 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.53D-02 Coeff-Com: -0.115D+01 0.215D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.113D+01 0.213D+01 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=1.75D-04 MaxDP=5.09D-03 DE=-8.73D-04 OVMax= 3.29D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 5.61D-05 CP: 1.00D+00 2.16D+00 E= -1706.31007996124 Delta-E= -0.000964343270 Rises=F Damp=F DIIS: error= 2.74D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1706.31007996124 IErMin= 3 ErrMin= 2.74D-04 ErrMax= 2.74D-04 EMaxC= 1.00D-01 BMatC= 1.03D-05 BMatP= 1.89D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.74D-03 Coeff-Com: -0.644D+00 0.119D+01 0.455D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.642D+00 0.119D+01 0.457D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=4.10D-05 MaxDP=1.61D-03 DE=-9.64D-04 OVMax= 3.67D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.70D-05 CP: 1.00D+00 2.19D+00 4.56D-01 E= -1706.31009472990 Delta-E= -0.000014768662 Rises=F Damp=F DIIS: error= 1.64D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.31009472990 IErMin= 4 ErrMin= 1.64D-04 ErrMax= 1.64D-04 EMaxC= 1.00D-01 BMatC= 3.34D-06 BMatP= 1.03D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.64D-03 Coeff-Com: -0.195D+00 0.356D+00 0.347D+00 0.492D+00 Coeff-En: 0.000D+00 0.000D+00 0.281D+00 0.719D+00 Coeff: -0.195D+00 0.355D+00 0.347D+00 0.493D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=1.67D-05 MaxDP=5.74D-04 DE=-1.48D-05 OVMax= 1.52D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 8.58D-06 CP: 1.00D+00 2.19D+00 5.76D-01 5.32D-01 E= -1706.31010113595 Delta-E= -0.000006406040 Rises=F Damp=F DIIS: error= 2.28D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.31010113595 IErMin= 5 ErrMin= 2.28D-05 ErrMax= 2.28D-05 EMaxC= 1.00D-01 BMatC= 1.94D-07 BMatP= 3.34D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.135D-01 0.222D-01 0.136D+00 0.267D+00 0.588D+00 Coeff: -0.135D-01 0.222D-01 0.136D+00 0.267D+00 0.588D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=3.80D-06 MaxDP=1.27D-04 DE=-6.41D-06 OVMax= 2.29D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.42D-06 CP: 1.00D+00 2.19D+00 5.99D-01 6.00D-01 7.82D-01 E= -1706.31010140237 Delta-E= -0.000000266426 Rises=F Damp=F DIIS: error= 8.87D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.31010140237 IErMin= 6 ErrMin= 8.87D-06 ErrMax= 8.87D-06 EMaxC= 1.00D-01 BMatC= 1.79D-08 BMatP= 1.94D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.122D-01-0.236D-01 0.425D-01 0.103D+00 0.301D+00 0.565D+00 Coeff: 0.122D-01-0.236D-01 0.425D-01 0.103D+00 0.301D+00 0.565D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=1.18D-06 MaxDP=4.11D-05 DE=-2.66D-07 OVMax= 1.14D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 9.76D-07 CP: 1.00D+00 2.19D+00 6.07D-01 6.16D-01 7.91D-01 CP: 9.11D-01 E= -1706.31010142446 Delta-E= -0.000000022085 Rises=F Damp=F DIIS: error= 4.52D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.31010142446 IErMin= 7 ErrMin= 4.52D-06 ErrMax= 4.52D-06 EMaxC= 1.00D-01 BMatC= 3.00D-09 BMatP= 1.79D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.939D-02-0.176D-01 0.351D-02 0.184D-01 0.715D-01 0.309D+00 Coeff-Com: 0.606D+00 Coeff: 0.939D-02-0.176D-01 0.351D-02 0.184D-01 0.715D-01 0.309D+00 Coeff: 0.606D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=5.95D-07 MaxDP=1.82D-05 DE=-2.21D-08 OVMax= 8.31D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 4.72D-07 CP: 1.00D+00 2.19D+00 6.09D-01 6.23D-01 8.05D-01 CP: 1.00D+00 8.57D-01 E= -1706.31010142945 Delta-E= -0.000000004997 Rises=F Damp=F DIIS: error= 2.11D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1706.31010142945 IErMin= 8 ErrMin= 2.11D-06 ErrMax= 2.11D-06 EMaxC= 1.00D-01 BMatC= 8.55D-10 BMatP= 3.00D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.425D-02-0.787D-02-0.255D-02-0.181D-02 0.522D-02 0.109D+00 Coeff-Com: 0.393D+00 0.500D+00 Coeff: 0.425D-02-0.787D-02-0.255D-02-0.181D-02 0.522D-02 0.109D+00 Coeff: 0.393D+00 0.500D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=2.88D-07 MaxDP=9.03D-06 DE=-5.00D-09 OVMax= 4.28D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.86D-07 CP: 1.00D+00 2.19D+00 6.09D-01 6.25D-01 8.15D-01 CP: 1.02D+00 9.95D-01 7.03D-01 E= -1706.31010142930 Delta-E= 0.000000000154 Rises=F Damp=F DIIS: error= 4.14D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -1706.31010142945 IErMin= 9 ErrMin= 4.14D-07 ErrMax= 4.14D-07 EMaxC= 1.00D-01 BMatC= 9.32D-11 BMatP= 8.55D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.533D-03-0.949D-03-0.127D-02-0.411D-02-0.116D-01-0.255D-02 Coeff-Com: 0.106D+00 0.274D+00 0.640D+00 Coeff: 0.533D-03-0.949D-03-0.127D-02-0.411D-02-0.116D-01-0.255D-02 Coeff: 0.106D+00 0.274D+00 0.640D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=1.36D-07 MaxDP=4.60D-06 DE= 1.54D-10 OVMax= 2.11D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 7.14D-08 CP: 1.00D+00 2.19D+00 6.10D-01 6.25D-01 8.19D-01 CP: 1.04D+00 1.01D+00 8.61D-01 8.56D-01 E= -1706.31010142879 Delta-E= 0.000000000506 Rises=F Damp=F DIIS: error= 3.59D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 8 EnMin= -1706.31010142945 IErMin=10 ErrMin= 3.59D-07 ErrMax= 3.59D-07 EMaxC= 1.00D-01 BMatC= 2.73D-11 BMatP= 9.32D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.621D-03 0.118D-02-0.149D-03-0.224D-02-0.946D-02-0.291D-01 Coeff-Com: -0.218D-01 0.820D-01 0.433D+00 0.548D+00 Coeff: -0.621D-03 0.118D-02-0.149D-03-0.224D-02-0.946D-02-0.291D-01 Coeff: -0.218D-01 0.820D-01 0.433D+00 0.548D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=6.86D-08 MaxDP=1.78D-06 DE= 5.06D-10 OVMax= 1.12D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 2.88D-08 CP: 1.00D+00 2.19D+00 6.10D-01 6.25D-01 8.20D-01 CP: 1.05D+00 1.05D+00 8.55D-01 9.92D-01 7.29D-01 E= -1706.31010143015 Delta-E= -0.000000001352 Rises=F Damp=F DIIS: error= 1.87D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1706.31010143015 IErMin=11 ErrMin= 1.87D-07 ErrMax= 1.87D-07 EMaxC= 1.00D-01 BMatC= 5.35D-12 BMatP= 2.73D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.529D-03 0.994D-03 0.106D-03-0.798D-03-0.497D-02-0.203D-01 Coeff-Com: -0.328D-01 0.102D-01 0.176D+00 0.374D+00 0.498D+00 Coeff: -0.529D-03 0.994D-03 0.106D-03-0.798D-03-0.497D-02-0.203D-01 Coeff: -0.328D-01 0.102D-01 0.176D+00 0.374D+00 0.498D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=2.75D-08 MaxDP=7.92D-07 DE=-1.35D-09 OVMax= 3.63D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.13D-08 CP: 1.00D+00 2.19D+00 6.10D-01 6.26D-01 8.20D-01 CP: 1.06D+00 1.06D+00 8.88D-01 9.97D-01 7.75D-01 CP: 6.29D-01 E= -1706.31010142871 Delta-E= 0.000000001435 Rises=F Damp=F DIIS: error= 5.20D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -1706.31010143015 IErMin=12 ErrMin= 5.20D-08 ErrMax= 5.20D-08 EMaxC= 1.00D-01 BMatC= 3.72D-13 BMatP= 5.35D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.188D-03 0.351D-03 0.800D-04-0.106D-03-0.134D-02-0.664D-02 Coeff-Com: -0.129D-01-0.417D-02 0.321D-01 0.113D+00 0.264D+00 0.616D+00 Coeff: -0.188D-03 0.351D-03 0.800D-04-0.106D-03-0.134D-02-0.664D-02 Coeff: -0.129D-01-0.417D-02 0.321D-01 0.113D+00 0.264D+00 0.616D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=8.07D-09 MaxDP=2.40D-07 DE= 1.44D-09 OVMax= 1.09D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 5.06D-09 CP: 1.00D+00 2.19D+00 6.10D-01 6.26D-01 8.20D-01 CP: 1.06D+00 1.06D+00 8.91D-01 1.00D+00 7.83D-01 CP: 6.69D-01 7.31D-01 E= -1706.31010142765 Delta-E= 0.000000001065 Rises=F Damp=F DIIS: error= 1.65D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=11 EnMin= -1706.31010143015 IErMin=13 ErrMin= 1.65D-08 ErrMax= 1.65D-08 EMaxC= 1.00D-01 BMatC= 8.67D-14 BMatP= 3.72D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.233D-04 0.426D-04 0.338D-04 0.592D-04 0.267D-04-0.630D-03 Coeff-Com: -0.191D-02-0.353D-02-0.868D-02 0.330D-02 0.686D-01 0.375D+00 Coeff-Com: 0.568D+00 Coeff: -0.233D-04 0.426D-04 0.338D-04 0.592D-04 0.267D-04-0.630D-03 Coeff: -0.191D-02-0.353D-02-0.868D-02 0.330D-02 0.686D-01 0.375D+00 Coeff: 0.568D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=3.49D-09 MaxDP=1.07D-07 DE= 1.07D-09 OVMax= 4.15D-07 Cycle 14 Pass 1 IDiag 1: RMSU= 2.32D-09 CP: 1.00D+00 2.19D+00 6.10D-01 6.26D-01 8.20D-01 CP: 1.06D+00 1.06D+00 8.91D-01 1.01D+00 7.86D-01 CP: 6.89D-01 8.19D-01 6.66D-01 E= -1706.31010142892 Delta-E= -0.000000001273 Rises=F Damp=F DIIS: error= 1.12D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=11 EnMin= -1706.31010143015 IErMin=14 ErrMin= 1.12D-08 ErrMax= 1.12D-08 EMaxC= 1.00D-01 BMatC= 2.12D-14 BMatP= 8.67D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.602D-05-0.120D-04 0.136D-04 0.530D-04 0.173D-03 0.387D-03 Coeff-Com: 0.175D-03-0.209D-02-0.107D-01-0.113D-01 0.150D-01 0.188D+00 Coeff-Com: 0.394D+00 0.426D+00 Coeff: 0.602D-05-0.120D-04 0.136D-04 0.530D-04 0.173D-03 0.387D-03 Coeff: 0.175D-03-0.209D-02-0.107D-01-0.113D-01 0.150D-01 0.188D+00 Coeff: 0.394D+00 0.426D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=1.46D-09 MaxDP=3.34D-08 DE=-1.27D-09 OVMax= 1.21D-07 SCF Done: E(RB+HF-LYP) = -1706.31010143 A.U. after 14 cycles Convg = 0.1459D-08 -V/T = 3.1695 S**2 = 0.0000 KE= 7.864969848292D+02 PE=-1.015982026590D+04 EE= 4.441960650001D+03 Leave Link 502 at Sat Sep 20 22:25:08 2008, MaxMem= 1009254400 cpu: 2886.5 (Enter /share/apps//g03/l801.exe) Range of M.O.s used for correlation: 1 284 NBasis= 284 NAE= 116 NBE= 116 NFC= 0 NFV= 0 NROrb= 284 NOA= 116 NOB= 116 NVA= 168 NVB= 168 **** Warning!!: The largest alpha MO coefficient is 0.12677954D+02 **** Warning!!: The smallest alpha delta epsilon is 0.62311973D-01 Leave Link 801 at Sat Sep 20 22:25:19 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l1101.exe) Using compressed storage, NAtomX= 21. Will process 22 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6667 LenP2D= 27264. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Sat Sep 20 22:25:56 2008, MaxMem= 1009254400 cpu: 100.9 (Enter /share/apps//g03/l1102.exe) Use density number 0. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sat Sep 20 22:26:07 2008, MaxMem= 1009254400 cpu: 0.5 (Enter /share/apps//g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 21. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 1009254230. G2DrvN: will do 22 centers at a time, making 1 passes doing MaxLOS=2. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Sat Sep 20 22:59:23 2008, MaxMem= 1009254400 cpu: 7921.0 (Enter /share/apps//g03/l1002.exe) Minotr: Closed-shell wavefunction. DoAtom=TTTTTTTTTTTTTTTTTTTTT Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F. MDV= 1009254209 using IRadAn= 1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 66 IRICut= 66 DoRegI=T DoRafI=T ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. There are 66 degrees of freedom in the 1st order CPHF. 63 vectors were produced by pass 0. AX will form 63 AO Fock derivatives at one time. 63 vectors were produced by pass 1. 63 vectors were produced by pass 2. 63 vectors were produced by pass 3. 63 vectors were produced by pass 4. 59 vectors were produced by pass 5. 32 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 2.77D-15 Conv= 1.00D-12. Inverted reduced A of dimension 415 with in-core refinement. Isotropic polarizability for W= 0.000000 513.80 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Sat Sep 20 23:49:08 2008, MaxMem= 1009254400 cpu: 11826.5 (Enter /share/apps//g03/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 7261 LenP2D= 41149. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Sat Sep 20 23:50:13 2008, MaxMem= 1009254400 cpu: 214.1 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Sep 20 23:50:24 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral second derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sun Sep 21 00:30:39 2008, MaxMem= 1009254400 cpu: 9594.1 (Enter /share/apps//g03/l716.exe) Dipole =-1.47974614D-02-1.24732725D-03-3.96958572D+00 Polarizability= 4.00407618D+02 2.09161098D+01 4.28972724D+02 1.00651747D+01 4.44127990D+01 7.12032177D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000004825 0.000000704 0.000002715 2 47 0.000003261 0.000000742 0.000005530 3 47 0.000010230 -0.000007468 0.000006411 4 47 -0.000015855 -0.000005595 0.000033427 5 47 0.000007772 -0.000007015 0.000000559 6 47 0.000026903 -0.000014285 -0.000001239 7 47 -0.000013607 -0.000001359 -0.000013947 8 47 -0.000006586 0.000023448 -0.000026428 9 47 0.000002379 0.000005092 -0.000003985 10 47 -0.000011344 0.000004428 -0.000001807 11 7 -0.000004117 0.000000078 -0.000000832 12 6 -0.000000280 0.000001059 -0.000002505 13 6 0.000001527 -0.000001819 0.000001747 14 6 -0.000001052 -0.000000085 0.000000341 15 1 -0.000000800 -0.000000750 -0.000000837 16 6 -0.000001424 0.000000596 -0.000000135 17 1 -0.000000076 0.000000873 0.000000797 18 6 -0.000000149 0.000000385 0.000000088 19 1 -0.000000519 -0.000000568 -0.000000010 20 1 -0.000000440 0.000001071 0.000000085 21 1 -0.000000646 0.000000469 0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033427 RMS 0.000008572 Leave Link 716 at Sun Sep 21 00:30:50 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000017083 RMS 0.000002755 Search for a local minimum. Step number 15 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Trust test= 9.99D-01 RLast= 2.38D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00004 0.00035 0.00043 0.00106 0.00144 Eigenvalues --- 0.00209 0.00246 0.00307 0.00372 0.00438 Eigenvalues --- 0.00533 0.00609 0.00678 0.00828 0.00872 Eigenvalues --- 0.00942 0.01005 0.01053 0.01284 0.01396 Eigenvalues --- 0.01533 0.01555 0.01706 0.01791 0.01836 Eigenvalues --- 0.01929 0.02001 0.02210 0.02244 0.02350 Eigenvalues --- 0.02587 0.02622 0.02726 0.02842 0.02885 Eigenvalues --- 0.03168 0.03171 0.03424 0.10959 0.11534 Eigenvalues --- 0.12352 0.13027 0.13377 0.18965 0.20613 Eigenvalues --- 0.21254 0.29149 0.36403 0.36495 0.36688 Eigenvalues --- 0.36820 0.36878 0.41238 0.41486 0.47917 Eigenvalues --- 0.49632 0.521241000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.23504274D-07. Quintic linear search produced a step of 0.04048. Iteration 1 RMS(Cart)= 0.00733494 RMS(Int)= 0.00002986 Iteration 2 RMS(Cart)= 0.00003070 RMS(Int)= 0.00001023 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.41220 0.00001 -0.00002 -0.00031 -0.00031 5.41188 R2 5.30456 0.00000 0.00019 0.00044 0.00065 5.30520 R3 5.69868 0.00000 -0.00006 -0.00081 -0.00088 5.69780 R4 8.31658 0.00000 0.00204 -0.00117 0.00086 8.31745 R5 4.50156 0.00000 0.00008 0.00020 0.00028 4.50184 R6 5.35733 0.00000 0.00007 0.00048 0.00055 5.35788 R7 5.96706 0.00000 -0.00142 -0.00363 -0.00505 5.96201 R8 8.53061 0.00000 -0.00004 -0.00094 -0.00097 8.52964 R9 5.30788 0.00001 0.00016 0.00044 0.00060 5.30848 R10 5.39060 0.00000 -0.00003 0.00016 0.00014 5.39074 R11 5.54799 0.00000 0.00027 -0.00006 0.00021 5.54821 R12 5.47843 0.00000 -0.00018 0.00009 -0.00009 5.47834 R13 5.54388 0.00001 0.00038 0.00060 0.00098 5.54485 R14 5.38087 0.00001 0.00021 0.00016 0.00037 5.38124 R15 5.45177 0.00001 -0.00047 0.00024 -0.00022 5.45155 R16 5.68054 0.00002 0.00148 0.00338 0.00486 5.68539 R17 5.33206 0.00000 -0.00016 0.00008 -0.00007 5.33200 R18 5.53388 0.00000 0.00022 -0.00004 0.00019 5.53407 R19 5.49385 0.00001 -0.00039 -0.00018 -0.00057 5.49327 R20 5.39359 0.00001 0.00029 0.00072 0.00100 5.39459 R21 5.37755 0.00000 0.00022 0.00054 0.00076 5.37831 R22 5.29062 0.00000 -0.00008 -0.00036 -0.00043 5.29019 R23 5.41085 0.00001 -0.00009 -0.00012 -0.00021 5.41064 R24 5.34057 0.00000 -0.00013 -0.00032 -0.00045 5.34011 R25 5.47948 0.00000 -0.00001 -0.00038 -0.00039 5.47909 R26 2.56893 0.00000 0.00000 0.00000 0.00000 2.56893 R27 2.56905 0.00000 0.00000 0.00000 0.00000 2.56904 R28 2.65565 0.00000 0.00000 0.00000 0.00000 2.65566 R29 2.05208 0.00000 0.00000 0.00000 0.00000 2.05208 R30 2.65566 0.00000 0.00000 0.00000 0.00000 2.65566 R31 2.05215 0.00000 0.00000 0.00000 0.00000 2.05215 R32 2.66046 0.00000 0.00000 0.00000 0.00000 2.66046 R33 2.05138 0.00000 0.00000 0.00000 0.00000 2.05138 R34 2.66040 0.00000 0.00000 0.00000 0.00000 2.66040 R35 2.05140 0.00000 0.00000 0.00000 0.00000 2.05140 R36 2.05332 0.00000 0.00000 0.00000 0.00000 2.05332 A1 1.06999 0.00000 -0.00022 0.00053 0.00031 1.07030 A2 2.48354 0.00000 0.00045 0.00110 0.00150 2.48504 A3 1.39398 0.00000 -0.00025 -0.00005 -0.00030 1.39368 A4 2.72587 0.00000 -0.00083 -0.00115 -0.00199 2.72388 A5 2.30827 0.00000 0.00123 -0.00037 0.00089 2.30916 A6 2.12870 0.00000 0.00144 0.00081 0.00225 2.13095 A7 1.04662 0.00000 0.00010 0.00039 0.00049 1.04711 A8 1.37448 0.00000 0.00004 0.00016 0.00020 1.37467 A9 2.53089 0.00000 -0.00020 -0.00029 -0.00048 2.53041 A10 1.99591 0.00000 -0.00007 -0.00003 -0.00010 1.99581 A11 2.03685 0.00000 0.00011 0.00000 0.00011 2.03696 A12 1.97465 0.00000 -0.00002 -0.00016 -0.00018 1.97447 A13 1.67599 0.00000 -0.00018 0.00002 -0.00016 1.67583 A14 2.61620 0.00000 0.00018 0.00015 0.00034 2.61654 A15 1.94597 0.00000 -0.00001 0.00010 0.00009 1.94606 A16 1.70469 0.00000 -0.00031 -0.00033 -0.00065 1.70404 A17 2.03900 0.00000 0.00006 -0.00001 0.00005 2.03905 A18 1.97238 0.00000 -0.00020 -0.00084 -0.00104 1.97134 A19 1.62151 0.00000 -0.00002 0.00016 0.00014 1.62165 A20 1.77123 0.00000 -0.00030 -0.00051 -0.00081 1.77041 A21 1.11175 0.00000 -0.00009 -0.00004 -0.00013 1.11162 A22 1.71349 0.00000 -0.00007 -0.00026 -0.00032 1.71316 A23 1.46284 0.00000 0.00004 0.00051 0.00054 1.46339 A24 2.48652 0.00000 0.00015 -0.00036 -0.00022 2.48630 A25 2.04885 0.00000 -0.00024 -0.00009 -0.00033 2.04852 A26 1.70138 0.00000 -0.00027 -0.00039 -0.00066 1.70072 A27 2.02422 0.00000 -0.00008 -0.00008 -0.00015 2.02407 A28 1.99310 0.00000 0.00004 -0.00071 -0.00067 1.99243 A29 2.21455 0.00000 0.00038 0.00042 0.00080 2.21535 A30 2.09459 0.00000 -0.00012 -0.00029 -0.00040 2.09419 A31 1.47455 0.00000 0.00014 0.00037 0.00051 1.47506 A32 1.76485 0.00000 0.00015 0.00056 0.00071 1.76556 A33 1.11870 0.00000 -0.00027 0.00039 0.00012 1.11881 A34 2.01515 0.00000 -0.00017 -0.00018 -0.00035 2.01480 A35 2.67677 0.00000 0.00041 -0.00035 0.00006 2.67684 A36 1.69684 0.00000 -0.00015 -0.00041 -0.00056 1.69627 A37 2.01330 0.00000 0.00024 -0.00022 0.00002 2.01333 A38 2.01658 0.00000 -0.00033 -0.00058 -0.00092 2.01567 A39 1.66439 0.00000 -0.00026 -0.00001 -0.00026 1.66412 A40 1.74968 0.00000 -0.00034 -0.00007 -0.00041 1.74927 A41 1.46654 0.00000 0.00002 0.00032 0.00033 1.46687 A42 1.10676 0.00000 -0.00025 0.00038 0.00012 1.10688 A43 1.72465 0.00000 -0.00010 0.00010 0.00000 1.72465 A44 2.25925 0.00000 -0.00001 -0.00002 -0.00004 2.25921 A45 2.00982 0.00000 -0.00015 0.00012 -0.00003 2.00979 A46 1.09922 0.00000 -0.00009 -0.00008 -0.00018 1.09904 A47 1.46700 0.00000 -0.00007 0.00026 0.00019 1.46719 A48 1.75700 0.00000 0.00019 0.00035 0.00054 1.75753 A49 2.11497 0.00001 -0.00003 0.00005 0.00003 2.11499 A50 2.09512 -0.00001 0.00003 -0.00006 -0.00003 2.09509 A51 2.07310 0.00000 0.00000 0.00000 0.00000 2.07310 A52 2.13535 0.00000 0.00000 0.00000 0.00000 2.13535 A53 2.03149 0.00000 0.00000 0.00000 0.00000 2.03149 A54 2.11635 0.00000 0.00000 0.00000 0.00000 2.11635 A55 2.13515 0.00000 0.00000 0.00000 0.00000 2.13515 A56 2.03091 0.00000 0.00000 0.00000 0.00000 2.03090 A57 2.11713 0.00000 0.00000 0.00000 0.00000 2.11713 A58 2.07364 0.00000 0.00000 0.00000 0.00000 2.07364 A59 2.09201 0.00000 0.00000 0.00000 0.00000 2.09201 A60 2.11754 0.00000 0.00000 0.00000 0.00000 2.11754 A61 2.07381 0.00000 0.00000 0.00000 0.00000 2.07381 A62 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A63 2.11740 0.00000 0.00000 0.00000 0.00000 2.11740 A64 2.07533 0.00000 0.00000 0.00000 0.00000 2.07533 A65 2.10394 0.00000 0.00000 0.00000 0.00000 2.10394 A66 2.10392 0.00000 0.00000 0.00000 0.00000 2.10392 D1 0.16074 0.00000 0.00084 -0.00005 0.00079 0.16152 D2 1.42748 0.00000 0.00049 -0.00014 0.00035 1.42782 D3 2.30829 0.00000 0.00267 0.00018 0.00290 2.31120 D4 -2.70815 0.00000 0.00232 0.00009 0.00246 -2.70569 D5 0.33738 0.00000 -0.00016 -0.00053 -0.00069 0.33669 D6 -0.91554 0.00000 -0.00041 -0.00054 -0.00094 -0.91648 D7 -2.41951 0.00000 -0.00264 0.00103 -0.00156 -2.42107 D8 2.61076 0.00000 -0.00289 0.00102 -0.00182 2.60894 D9 -0.99792 0.00000 -0.00037 0.00043 0.00007 -0.99785 D10 0.19571 0.00000 -0.00121 -0.00056 -0.00178 0.19393 D11 2.90878 0.00000 -0.00097 -0.00140 -0.00234 2.90643 D12 -2.18078 0.00000 -0.00181 -0.00239 -0.00419 -2.18497 D13 0.43355 0.00000 0.00011 0.00038 0.00048 0.43403 D14 -0.63521 0.00000 0.00005 0.00022 0.00026 -0.63495 D15 -2.88765 0.00000 0.00064 -0.00089 -0.00020 -2.88785 D16 2.32677 0.00000 0.00058 -0.00105 -0.00042 2.32635 D17 -3.03133 0.00000 -0.00042 0.01317 0.01273 -3.01859 D18 0.10948 0.00000 -0.00023 0.01303 0.01279 0.12227 D19 0.48065 0.00000 0.00322 0.01208 0.01528 0.49593 D20 -2.66173 0.00000 0.00341 0.01194 0.01534 -2.64639 D21 -1.34569 0.00000 0.00130 0.01486 0.01619 -1.32950 D22 1.79512 0.00000 0.00149 0.01472 0.01624 1.81136 D23 -2.21039 0.00000 0.00070 0.01418 0.01489 -2.19551 D24 0.93041 0.00000 0.00090 0.01405 0.01494 0.94536 D25 0.29202 0.00000 0.00021 -0.00026 -0.00005 0.29197 D26 1.49779 0.00000 0.00019 -0.00009 0.00010 1.49788 D27 0.01816 0.00000 -0.00024 -0.00080 -0.00104 0.01712 D28 -1.03253 0.00000 0.00013 0.00003 0.00016 -1.03237 D29 0.51303 0.00000 -0.00015 -0.00012 -0.00028 0.51275 D30 -0.50784 0.00000 -0.00025 -0.00036 -0.00061 -0.50845 D31 0.23293 0.00000 -0.00019 0.00038 0.00019 0.23312 D32 -1.00252 0.00000 -0.00007 0.00023 0.00016 -1.00236 D33 -1.40377 0.00000 -0.00028 -0.00034 -0.00063 -1.40440 D34 -0.51667 0.00000 -0.00038 -0.00010 -0.00048 -0.51716 D35 -0.24529 0.00000 -0.00029 -0.00057 -0.00086 -0.24616 D36 0.64180 0.00000 -0.00039 -0.00033 -0.00072 0.64108 D37 0.36588 0.00000 -0.00073 0.00071 -0.00002 0.36587 D38 -0.44799 0.00000 -0.00016 0.00089 0.00073 -0.44726 D39 -0.32288 0.00000 -0.00062 0.00027 -0.00035 -0.32323 D40 -1.13676 0.00000 -0.00005 0.00045 0.00040 -1.13636 D41 -2.08585 0.00000 0.00015 0.00048 0.00063 -2.08522 D42 -1.36318 0.00000 -0.00009 0.00057 0.00048 -1.36270 D43 0.06382 0.00000 0.00016 -0.00018 -0.00002 0.06380 D44 0.78649 0.00000 -0.00009 -0.00008 -0.00017 0.78632 D45 0.24918 0.00000 0.00031 0.00059 0.00091 0.25009 D46 -0.87044 0.00000 -0.00012 -0.00014 -0.00026 -0.87069 D47 1.30905 0.00000 0.00026 0.00060 0.00086 1.30990 D48 0.18943 0.00000 -0.00017 -0.00013 -0.00031 0.18912 D49 1.27246 0.00000 -0.00002 -0.00002 -0.00004 1.27241 D50 0.21372 0.00000 -0.00003 0.00027 0.00024 0.21396 D51 0.26321 0.00000 0.00035 0.00066 0.00101 0.26422 D52 -0.79553 0.00000 0.00034 0.00095 0.00129 -0.79424 D53 -1.01090 0.00000 0.00040 0.00140 0.00180 -1.00910 D54 -0.19566 0.00000 0.00016 0.00117 0.00133 -0.19433 D55 0.04974 0.00000 0.00038 0.00087 0.00125 0.05098 D56 0.86497 0.00000 0.00014 0.00064 0.00078 0.86575 D57 2.34922 0.00000 0.00041 -0.00016 0.00027 2.34949 D58 0.58264 0.00000 -0.00013 0.00024 0.00011 0.58276 D59 0.58551 0.00000 0.00028 -0.00056 -0.00027 0.58524 D60 -1.18107 0.00000 -0.00026 -0.00016 -0.00043 -1.18150 D61 -0.25741 0.00000 -0.00032 -0.00063 -0.00095 -0.25837 D62 0.57360 0.00000 -0.00065 -0.00100 -0.00166 0.57195 D63 -1.44219 0.00000 -0.00020 -0.00022 -0.00042 -1.44261 D64 -0.61118 0.00000 -0.00053 -0.00059 -0.00112 -0.61230 D65 -2.03512 0.00000 -0.00012 0.00055 0.00043 -2.03468 D66 0.04580 0.00000 0.00038 -0.00015 0.00024 0.04604 D67 -1.28392 0.00000 -0.00037 0.00006 -0.00031 -1.28423 D68 0.79700 0.00000 0.00013 -0.00064 -0.00051 0.79649 D69 1.77979 0.00000 0.00069 0.00065 0.00133 1.78112 D70 0.60146 0.00000 0.00063 0.00056 0.00119 0.60265 D71 1.12066 0.00000 0.00067 0.00043 0.00109 1.12175 D72 -0.05767 0.00000 0.00061 0.00034 0.00095 -0.05672 D73 0.18609 0.00000 0.00001 -0.00054 -0.00053 0.18556 D74 1.29490 0.00000 0.00034 0.00017 0.00051 1.29541 D75 -0.87137 0.00000 0.00023 -0.00041 -0.00017 -0.87155 D76 0.23743 0.00000 0.00057 0.00030 0.00087 0.23830 D77 -1.40972 0.00000 -0.00039 0.00010 -0.00029 -1.41001 D78 -0.56644 0.00000 -0.00049 0.00024 -0.00025 -0.56669 D79 -0.23346 0.00000 -0.00056 -0.00029 -0.00084 -0.23430 D80 0.60982 0.00000 -0.00066 -0.00014 -0.00081 0.60902 D81 0.63401 0.00000 -0.00082 -0.00066 -0.00148 0.63252 D82 -0.56535 0.00000 -0.00082 -0.00036 -0.00118 -0.56653 D83 -0.23820 0.00000 -0.00060 -0.00039 -0.00099 -0.23919 D84 -1.43755 0.00000 -0.00060 -0.00009 -0.00069 -1.43824 D85 0.21522 0.00000 0.00020 0.00008 0.00029 0.21551 D86 1.27986 0.00000 0.00022 -0.00011 0.00011 1.27997 D87 -0.82428 0.00000 0.00060 0.00059 0.00119 -0.82309 D88 0.24036 0.00000 0.00061 0.00040 0.00101 0.24137 D89 -1.06712 0.00000 0.00126 0.00033 0.00160 -1.06552 D90 -0.35040 0.00000 0.00111 0.00069 0.00182 -0.34859 D91 0.12188 0.00000 0.00064 -0.00023 0.00041 0.12229 D92 0.83860 0.00000 0.00048 0.00014 0.00062 0.83922 D93 1.94669 0.00000 -0.00001 -0.00033 -0.00034 1.94635 D94 0.71070 0.00000 0.00027 0.00050 0.00077 0.71147 D95 1.24362 0.00000 0.00030 -0.00047 -0.00016 1.24346 D96 0.00763 0.00000 0.00058 0.00036 0.00095 0.00858 D97 3.14113 0.00000 0.00019 -0.00014 0.00006 3.14119 D98 -0.00018 0.00000 0.00019 -0.00014 0.00005 -0.00013 D99 0.00032 0.00000 0.00000 0.00000 0.00000 0.00032 D100 -3.14100 0.00000 0.00000 0.00000 -0.00001 -3.14101 D101 -3.14111 0.00000 -0.00019 0.00013 -0.00006 -3.14117 D102 0.00036 0.00000 -0.00019 0.00010 -0.00009 0.00027 D103 -0.00028 0.00000 0.00000 -0.00001 -0.00001 -0.00029 D104 3.14118 0.00000 0.00001 -0.00004 -0.00003 3.14115 D105 -0.00013 0.00000 0.00000 0.00001 0.00000 -0.00012 D106 -3.14130 0.00000 0.00000 0.00001 0.00000 -3.14129 D107 3.14118 0.00000 0.00000 0.00001 0.00001 3.14119 D108 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D109 0.00005 0.00000 0.00000 0.00001 0.00001 0.00006 D110 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D111 -3.14140 0.00000 -0.00001 0.00004 0.00004 -3.14137 D112 -0.00007 0.00000 0.00000 0.00003 0.00003 -0.00004 D113 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00011 D114 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D115 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D116 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 3.14151 0.00000 0.00000 -0.00001 -0.00001 3.14151 D119 -3.14119 0.00000 0.00000 0.00001 0.00000 -3.14119 D120 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 Item Value Threshold Converged? Maximum Force 0.000017 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.037447 0.000006 NO RMS Displacement 0.007334 0.000004 NO Predicted change in Energy=-1.371110D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Sep 21 00:31:02 2008, MaxMem= 1009254400 cpu: 2.5 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -0.304456 -0.687473 0.005221 2 47 0 0.076114 1.015940 7.355304 3 47 0 1.499277 -0.065546 5.154451 4 47 0 -1.493730 -0.269871 4.939513 5 47 0 0.193785 -2.533588 4.569553 6 47 0 1.297847 -0.955124 2.363736 7 47 0 -1.481631 -1.605825 2.382685 8 47 0 -0.865367 1.124737 2.348802 9 47 0 1.859106 1.774246 2.943126 10 47 0 -0.258358 2.265693 4.861825 11 7 0 -0.160578 -0.280868 -2.337683 12 6 0 -1.277915 -0.099406 -3.090449 13 6 0 1.054194 -0.225932 -2.945545 14 6 0 -1.221559 0.142379 -4.473658 15 1 0 -2.227185 -0.150571 -2.565593 16 6 0 1.195152 0.011299 -4.323502 17 1 0 1.919963 -0.375807 -2.307367 18 6 0 0.037122 0.198761 -5.101830 19 1 0 -2.139649 0.281822 -5.035855 20 1 0 2.185205 0.047151 -4.767285 21 1 0 0.113548 0.384112 -6.169745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 7.554481 0.000000 3 Ag 5.491340 2.835271 0.000000 4 Ag 5.092740 3.154959 3.007663 0.000000 5 Ag 4.948688 4.513691 2.852656 2.847630 0.000000 6 Ag 2.863845 5.503952 2.935986 3.859676 2.928503 7 Ag 2.807392 5.833281 4.352121 2.884838 2.906915 8 Ag 3.015145 5.095419 3.857457 3.008580 4.408728 9 Ag 4.401403 4.818860 2.899012 4.405166 4.896529 10 Ag 5.684182 2.809127 2.934210 2.821571 4.829385 11 N 2.382273 9.782216 7.676819 7.398311 7.273942 12 C 3.297971 10.592033 8.700133 8.034670 8.171093 13 C 3.281153 10.421439 8.113801 8.286615 7.908367 14 C 4.646513 11.931949 10.007330 9.426124 9.536438 15 H 3.254879 10.251349 8.572796 7.541804 7.902543 16 C 4.634107 11.775231 9.483142 9.649487 9.304064 17 H 3.223855 9.934987 7.480105 8.011354 7.411325 18 C 5.194617 12.483969 10.363351 10.168170 10.051164 19 H 5.451597 12.609099 10.826116 10.011471 10.277904 20 H 5.432761 12.342770 9.946056 10.385422 9.889514 21 H 6.281180 13.539851 11.417524 11.243961 11.128878 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.854693 0.000000 8 Ag 3.000923 2.799447 0.000000 9 Ag 2.846080 4.785343 2.863186 0.000000 10 Ag 4.363014 4.757225 2.825867 2.899410 0.000000 11 N 4.968397 5.077654 4.943237 6.015776 7.637241 12 C 6.092203 5.680317 5.590543 7.053758 8.358938 13 C 5.364658 6.060079 5.791298 6.270969 8.299760 14 C 7.368980 7.080487 6.902018 8.195253 9.622238 15 H 6.113219 5.211437 5.256638 7.123811 8.054884 16 C 6.757490 7.399541 7.071430 7.506844 9.568971 17 H 4.747825 5.922870 5.629352 5.673986 7.944805 18 C 7.658691 7.847363 7.561999 8.397803 10.180075 19 H 8.252295 7.683160 7.541052 9.048840 10.268353 20 H 7.255578 8.203663 7.817024 7.908200 10.179031 21 H 8.718739 8.924602 8.606535 9.382104 11.197062 11 12 13 14 15 11 N 0.000000 12 C 1.359421 0.000000 13 C 1.359479 2.340029 0.000000 14 C 2.422232 1.405312 2.765833 0.000000 15 H 2.083216 1.085913 3.304163 2.176652 0.000000 16 C 2.422156 2.765634 1.405316 2.424917 3.850823 17 H 2.082926 3.303943 1.085951 3.851038 4.161280 18 C 2.812407 2.421544 2.421645 1.407855 3.417837 19 H 3.393152 2.161603 3.850694 1.085541 2.509347 20 H 3.393119 3.850514 2.161595 3.420720 4.935152 21 H 3.898980 3.413506 3.413566 2.172017 4.330685 16 17 18 19 20 16 C 0.000000 17 H 2.177155 0.000000 18 C 1.407824 3.418222 0.000000 19 H 3.420750 4.935339 2.179354 0.000000 20 H 1.085557 2.510068 2.179259 4.339535 0.000000 21 H 2.171974 4.331117 1.086573 2.524493 2.524322 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag10N Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.1403257 0.0521546 0.0476270 Leave Link 202 at Sun Sep 21 00:31:12 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3224.9077242532 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Sep 21 00:31:23 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6667 LenP2D= 27259. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 5 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1754 NPtTot= 722500 NUsed= 734863 NTot= 734895 NSgBfM= 303 303 303 303. Leave Link 302 at Sun Sep 21 00:31:50 2008, MaxMem= 1009254400 cpu: 63.2 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Sep 21 00:32:01 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 13397.0792373023 Leave Link 401 at Sun Sep 21 00:32:28 2008, MaxMem= 1009254400 cpu: 66.0 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 734862 words used for storage of precomputed grid. IEnd= 1078660 IEndB= 1078660 NGot=1009254400 MDV=1008285101 LenX=1008285101 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.30993341977 DIIS: error= 1.07D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.30993341977 IErMin= 1 ErrMin= 1.07D-03 ErrMax= 1.07D-03 EMaxC= 1.00D-01 BMatC= 5.80D-05 BMatP= 5.80D-05 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.07D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.063 Goal= None Shift= 0.000 GapD= 0.063 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=7.53D-05 MaxDP=3.01D-03 OVMax= 4.37D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.77D-05 CP: 1.00D+00 E= -1706.31001241079 Delta-E= -0.000078991025 Rises=F Damp=T DIIS: error= 6.12D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.31001241079 IErMin= 2 ErrMin= 6.12D-04 ErrMax= 6.12D-04 EMaxC= 1.00D-01 BMatC= 1.73D-05 BMatP= 5.80D-05 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.12D-03 Coeff-Com: -0.118D+01 0.218D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.118D+01 0.218D+01 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=4.59D-05 MaxDP=1.85D-03 DE=-7.90D-05 OVMax= 6.17D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.02D-05 CP: 1.00D+00 2.19D+00 E= -1706.31010134889 Delta-E= -0.000088938096 Rises=F Damp=F DIIS: error= 1.94D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1706.31010134889 IErMin= 3 ErrMin= 1.94D-05 ErrMax= 1.94D-05 EMaxC= 1.00D-01 BMatC= 1.38D-07 BMatP= 1.73D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.403D+00 0.735D+00 0.667D+00 Coeff: -0.403D+00 0.735D+00 0.667D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=4.97D-06 MaxDP=1.46D-04 DE=-8.89D-05 OVMax= 2.84D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 3.94D-06 CP: 1.00D+00 2.20D+00 7.08D-01 E= -1706.31010143470 Delta-E= -0.000000085812 Rises=F Damp=F DIIS: error= 1.43D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.31010143470 IErMin= 4 ErrMin= 1.43D-05 ErrMax= 1.43D-05 EMaxC= 1.00D-01 BMatC= 9.25D-08 BMatP= 1.38D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.842D-01 0.151D+00 0.443D+00 0.491D+00 Coeff: -0.842D-01 0.151D+00 0.443D+00 0.491D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=2.45D-06 MaxDP=6.99D-05 DE=-8.58D-08 OVMax= 1.76D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.63D-06 CP: 1.00D+00 2.20D+00 7.73D-01 5.70D-01 E= -1706.31010154705 Delta-E= -0.000000112352 Rises=F Damp=F DIIS: error= 5.67D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.31010154705 IErMin= 5 ErrMin= 5.67D-06 ErrMax= 5.67D-06 EMaxC= 1.00D-01 BMatC= 9.95D-09 BMatP= 9.25D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.136D-01 0.229D-01 0.216D+00 0.307D+00 0.467D+00 Coeff: -0.136D-01 0.229D-01 0.216D+00 0.307D+00 0.467D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=1.05D-06 MaxDP=4.16D-05 DE=-1.12D-07 OVMax= 8.20D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.90D-07 CP: 1.00D+00 2.20D+00 7.89D-01 6.35D-01 5.01D-01 E= -1706.31010156011 Delta-E= -0.000000013059 Rises=F Damp=F DIIS: error= 1.95D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.31010156011 IErMin= 6 ErrMin= 1.95D-06 ErrMax= 1.95D-06 EMaxC= 1.00D-01 BMatC= 1.57D-09 BMatP= 9.95D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.101D-01-0.192D-01 0.449D-01 0.916D-01 0.306D+00 0.567D+00 Coeff: 0.101D-01-0.192D-01 0.449D-01 0.916D-01 0.306D+00 0.567D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=3.60D-07 MaxDP=1.07D-05 DE=-1.31D-08 OVMax= 2.56D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.99D-07 CP: 1.00D+00 2.20D+00 7.99D-01 6.20D-01 5.98D-01 CP: 6.16D-01 E= -1706.31010156364 Delta-E= -0.000000003531 Rises=F Damp=F DIIS: error= 4.26D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.31010156364 IErMin= 7 ErrMin= 4.26D-07 ErrMax= 4.26D-07 EMaxC= 1.00D-01 BMatC= 9.08D-11 BMatP= 1.57D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.643D-02-0.120D-01 0.239D-02 0.195D-01 0.112D+00 0.285D+00 Coeff-Com: 0.586D+00 Coeff: 0.643D-02-0.120D-01 0.239D-02 0.195D-01 0.112D+00 0.285D+00 Coeff: 0.586D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=1.04D-07 MaxDP=3.15D-06 DE=-3.53D-09 OVMax= 8.72D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.33D-08 CP: 1.00D+00 2.20D+00 7.99D-01 6.27D-01 5.99D-01 CP: 6.81D-01 7.07D-01 E= -1706.31010156330 Delta-E= 0.000000000339 Rises=F Damp=F DIIS: error= 2.32D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1706.31010156364 IErMin= 8 ErrMin= 2.32D-07 ErrMax= 2.32D-07 EMaxC= 1.00D-01 BMatC= 2.29D-11 BMatP= 9.08D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.345D-02-0.639D-02-0.208D-02 0.563D-02 0.500D-01 0.141D+00 Coeff-Com: 0.385D+00 0.423D+00 Coeff: 0.345D-02-0.639D-02-0.208D-02 0.563D-02 0.500D-01 0.141D+00 Coeff: 0.385D+00 0.423D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=5.11D-08 MaxDP=1.64D-06 DE= 3.39D-10 OVMax= 4.95D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 3.37D-08 CP: 1.00D+00 2.20D+00 7.98D-01 6.29D-01 6.04D-01 CP: 6.76D-01 7.81D-01 5.55D-01 E= -1706.31010156482 Delta-E= -0.000000001520 Rises=F Damp=F DIIS: error= 9.43D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1706.31010156482 IErMin= 9 ErrMin= 9.43D-08 ErrMax= 9.43D-08 EMaxC= 1.00D-01 BMatC= 2.87D-12 BMatP= 2.29D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.115D-02-0.211D-02-0.175D-02 0.125D-03 0.128D-01 0.421D-01 Coeff-Com: 0.155D+00 0.279D+00 0.513D+00 Coeff: 0.115D-02-0.211D-02-0.175D-02 0.125D-03 0.128D-01 0.421D-01 Coeff: 0.155D+00 0.279D+00 0.513D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=1.66D-08 MaxDP=5.69D-07 DE=-1.52D-09 OVMax= 1.49D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.00D-08 CP: 1.00D+00 2.20D+00 7.98D-01 6.30D-01 6.07D-01 CP: 6.78D-01 7.80D-01 7.11D-01 8.73D-01 E= -1706.31010156426 Delta-E= 0.000000000565 Rises=F Damp=F DIIS: error= 2.87D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -1706.31010156482 IErMin=10 ErrMin= 2.87D-08 ErrMax= 2.87D-08 EMaxC= 1.00D-01 BMatC= 2.80D-13 BMatP= 2.87D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.321D-03 0.604D-03-0.266D-03-0.141D-02-0.638D-02-0.157D-01 Coeff-Com: -0.247D-01 0.456D-01 0.263D+00 0.739D+00 Coeff: -0.321D-03 0.604D-03-0.266D-03-0.141D-02-0.638D-02-0.157D-01 Coeff: -0.247D-01 0.456D-01 0.263D+00 0.739D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=8.25D-09 MaxDP=2.30D-07 DE= 5.65D-10 OVMax= 1.55D-06 SCF Done: E(RB+HF-LYP) = -1706.31010156 A.U. after 10 cycles Convg = 0.8248D-08 -V/T = 3.1695 S**2 = 0.0000 KE= 7.864968928978D+02 PE=-1.015953224538D+04 EE= 4.441817526668D+03 Leave Link 502 at Sun Sep 21 00:41:24 2008, MaxMem= 1009254400 cpu: 2089.7 (Enter /share/apps//g03/l801.exe) Range of M.O.s used for correlation: 1 284 NBasis= 284 NAE= 116 NBE= 116 NFC= 0 NFV= 0 NROrb= 284 NOA= 116 NOB= 116 NVA= 168 NVB= 168 **** Warning!!: The largest alpha MO coefficient is 0.12675589D+02 **** Warning!!: The smallest alpha delta epsilon is 0.62312326D-01 Leave Link 801 at Sun Sep 21 00:41:35 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l1101.exe) Using compressed storage, NAtomX= 21. Will process 22 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6667 LenP2D= 27259. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Sun Sep 21 00:42:10 2008, MaxMem= 1009254400 cpu: 94.8 (Enter /share/apps//g03/l1102.exe) Use density number 0. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sun Sep 21 00:42:21 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 21. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 1009254230. G2DrvN: will do 22 centers at a time, making 1 passes doing MaxLOS=2. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Sun Sep 21 01:15:37 2008, MaxMem= 1009254400 cpu: 7922.3 (Enter /share/apps//g03/l1002.exe) Minotr: Closed-shell wavefunction. DoAtom=TTTTTTTTTTTTTTTTTTTTT Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F. MDV= 1009254209 using IRadAn= 1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 66 IRICut= 66 DoRegI=T DoRafI=T ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. There are 66 degrees of freedom in the 1st order CPHF. 63 vectors were produced by pass 0. AX will form 63 AO Fock derivatives at one time. 63 vectors were produced by pass 1. 63 vectors were produced by pass 2. 63 vectors were produced by pass 3. 63 vectors were produced by pass 4. 59 vectors were produced by pass 5. 32 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 3.05D-15 Conv= 1.00D-12. Inverted reduced A of dimension 415 with in-core refinement. Isotropic polarizability for W= 0.000000 513.79 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Sun Sep 21 02:05:30 2008, MaxMem= 1009254400 cpu: 11852.6 (Enter /share/apps//g03/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 7261 LenP2D= 41147. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Sun Sep 21 02:06:32 2008, MaxMem= 1009254400 cpu: 204.2 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Sep 21 02:06:42 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral second derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sun Sep 21 02:46:57 2008, MaxMem= 1009254400 cpu: 9593.2 (Enter /share/apps//g03/l716.exe) Dipole =-1.37440511D-02-1.33189904D-03-3.96972837D+00 Polarizability= 4.00151838D+02 2.01859090D+01 4.29154419D+02 9.45662449D+00 4.43197956D+01 7.12076465D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000000577 -0.000000288 0.000000287 2 47 0.000000356 -0.000000357 0.000000518 3 47 0.000000717 -0.000000073 -0.000000172 4 47 -0.000000094 -0.000001484 0.000000892 5 47 0.000001529 -0.000000360 -0.000000042 6 47 0.000001530 -0.000000016 -0.000000182 7 47 0.000000307 -0.000000629 -0.000000330 8 47 -0.000000642 0.000000291 -0.000001185 9 47 -0.000000380 0.000000639 -0.000000023 10 47 -0.000000806 -0.000000484 0.000000179 11 7 -0.000000228 0.000000164 0.000000109 12 6 -0.000000189 -0.000000275 -0.000000039 13 6 -0.000000005 0.000000605 -0.000000065 14 6 -0.000000360 -0.000000180 0.000000113 15 1 -0.000000142 -0.000000769 0.000000089 16 6 -0.000000373 0.000000782 -0.000000060 17 1 0.000000014 0.000000892 -0.000000153 18 6 -0.000000410 0.000000366 0.000000015 19 1 -0.000000461 -0.000000531 0.000000168 20 1 -0.000000351 0.000001223 -0.000000142 21 1 -0.000000589 0.000000482 0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001530 RMS 0.000000555 Leave Link 716 at Sun Sep 21 02:47:08 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000635 RMS 0.000000102 Search for a local minimum. Step number 16 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Trust test= 9.87D-01 RLast= 4.40D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00004 0.00035 0.00044 0.00106 0.00143 Eigenvalues --- 0.00209 0.00246 0.00307 0.00372 0.00437 Eigenvalues --- 0.00532 0.00609 0.00676 0.00828 0.00872 Eigenvalues --- 0.00942 0.01005 0.01052 0.01284 0.01394 Eigenvalues --- 0.01533 0.01555 0.01707 0.01791 0.01836 Eigenvalues --- 0.01929 0.02002 0.02208 0.02243 0.02349 Eigenvalues --- 0.02587 0.02620 0.02726 0.02842 0.02884 Eigenvalues --- 0.03168 0.03171 0.03423 0.10959 0.11534 Eigenvalues --- 0.12352 0.13027 0.13377 0.18965 0.20613 Eigenvalues --- 0.21254 0.29148 0.36403 0.36494 0.36688 Eigenvalues --- 0.36819 0.36878 0.41237 0.41486 0.47917 Eigenvalues --- 0.49631 0.521241000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00. Quintic linear search produced a step of 0.02359. Iteration 1 RMS(Cart)= 0.00005359 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.41188 0.00000 -0.00001 0.00001 0.00000 5.41188 R2 5.30520 0.00000 0.00002 -0.00003 -0.00001 5.30519 R3 5.69780 0.00000 -0.00002 0.00000 -0.00002 5.69777 R4 8.31745 0.00000 0.00002 -0.00003 -0.00001 8.31743 R5 4.50184 0.00000 0.00001 -0.00001 0.00000 4.50184 R6 5.35788 0.00000 0.00001 -0.00001 0.00000 5.35789 R7 5.96201 0.00000 -0.00012 0.00020 0.00008 5.96209 R8 8.52964 0.00000 -0.00002 0.00010 0.00007 8.52971 R9 5.30848 0.00000 0.00001 -0.00001 0.00000 5.30848 R10 5.39074 0.00000 0.00000 0.00000 0.00000 5.39074 R11 5.54821 0.00000 0.00001 -0.00001 -0.00001 5.54820 R12 5.47834 0.00000 0.00000 0.00001 0.00001 5.47834 R13 5.54485 0.00000 0.00002 -0.00002 0.00000 5.54486 R14 5.38124 0.00000 0.00001 -0.00001 0.00000 5.38124 R15 5.45155 0.00000 -0.00001 0.00000 -0.00001 5.45154 R16 5.68539 0.00000 0.00011 0.00001 0.00012 5.68551 R17 5.33200 0.00000 0.00000 0.00000 0.00000 5.33199 R18 5.53407 0.00000 0.00000 -0.00001 -0.00001 5.53406 R19 5.49327 0.00000 -0.00001 0.00003 0.00001 5.49328 R20 5.39459 0.00000 0.00002 0.00000 0.00003 5.39461 R21 5.37831 0.00000 0.00002 -0.00001 0.00001 5.37832 R22 5.29019 0.00000 -0.00001 0.00001 0.00000 5.29019 R23 5.41064 0.00000 0.00000 0.00000 0.00000 5.41063 R24 5.34011 0.00000 -0.00001 0.00001 0.00000 5.34012 R25 5.47909 0.00000 -0.00001 0.00001 0.00000 5.47909 R26 2.56893 0.00000 0.00000 0.00000 0.00000 2.56893 R27 2.56904 0.00000 0.00000 0.00000 0.00000 2.56904 R28 2.65566 0.00000 0.00000 0.00000 0.00000 2.65566 R29 2.05208 0.00000 0.00000 0.00000 0.00000 2.05208 R30 2.65566 0.00000 0.00000 0.00000 0.00000 2.65566 R31 2.05215 0.00000 0.00000 0.00000 0.00000 2.05215 R32 2.66046 0.00000 0.00000 0.00000 0.00000 2.66046 R33 2.05138 0.00000 0.00000 0.00000 0.00000 2.05138 R34 2.66040 0.00000 0.00000 0.00000 0.00000 2.66040 R35 2.05140 0.00000 0.00000 0.00000 0.00000 2.05140 R36 2.05332 0.00000 0.00000 0.00000 0.00000 2.05332 A1 1.07030 0.00000 0.00001 0.00001 0.00001 1.07031 A2 2.48504 0.00000 0.00004 -0.00003 0.00001 2.48505 A3 1.39368 0.00000 -0.00001 0.00000 0.00000 1.39367 A4 2.72388 0.00000 -0.00005 0.00004 -0.00001 2.72388 A5 2.30916 0.00000 0.00002 -0.00005 -0.00003 2.30912 A6 2.13095 0.00000 0.00005 -0.00006 -0.00001 2.13094 A7 1.04711 0.00000 0.00001 -0.00002 -0.00001 1.04711 A8 1.37467 0.00000 0.00000 -0.00002 -0.00002 1.37466 A9 2.53041 0.00000 -0.00001 0.00003 0.00002 2.53043 A10 1.99581 0.00000 0.00000 -0.00001 -0.00001 1.99580 A11 2.03696 0.00000 0.00000 0.00000 0.00000 2.03696 A12 1.97447 0.00000 0.00000 0.00000 -0.00001 1.97446 A13 1.67583 0.00000 0.00000 0.00000 0.00000 1.67582 A14 2.61654 0.00000 0.00001 -0.00002 -0.00001 2.61653 A15 1.94606 0.00000 0.00000 -0.00002 -0.00002 1.94604 A16 1.70404 0.00000 -0.00002 0.00001 -0.00001 1.70403 A17 2.03905 0.00000 0.00000 -0.00001 -0.00001 2.03905 A18 1.97134 0.00000 -0.00002 0.00000 -0.00002 1.97131 A19 1.62165 0.00000 0.00000 -0.00001 -0.00001 1.62165 A20 1.77041 0.00000 -0.00002 0.00001 -0.00001 1.77041 A21 1.11162 0.00000 0.00000 0.00001 0.00000 1.11163 A22 1.71316 0.00000 -0.00001 0.00000 -0.00001 1.71316 A23 1.46339 0.00000 0.00001 0.00000 0.00001 1.46340 A24 2.48630 0.00000 -0.00001 0.00000 -0.00001 2.48629 A25 2.04852 0.00000 -0.00001 0.00000 -0.00001 2.04851 A26 1.70072 0.00000 -0.00002 0.00001 -0.00001 1.70071 A27 2.02407 0.00000 0.00000 0.00000 0.00000 2.02407 A28 1.99243 0.00000 -0.00002 0.00000 -0.00002 1.99241 A29 2.21535 0.00000 0.00002 0.00000 0.00002 2.21537 A30 2.09419 0.00000 -0.00001 0.00000 -0.00001 2.09418 A31 1.47506 0.00000 0.00001 0.00000 0.00001 1.47507 A32 1.76556 0.00000 0.00002 0.00000 0.00002 1.76557 A33 1.11881 0.00000 0.00000 0.00001 0.00001 1.11882 A34 2.01480 0.00000 -0.00001 -0.00001 -0.00002 2.01479 A35 2.67684 0.00000 0.00000 -0.00001 -0.00001 2.67682 A36 1.69627 0.00000 -0.00001 0.00000 -0.00001 1.69626 A37 2.01333 0.00000 0.00000 -0.00001 -0.00001 2.01332 A38 2.01567 0.00000 -0.00002 -0.00001 -0.00003 2.01564 A39 1.66412 0.00000 -0.00001 0.00000 0.00000 1.66412 A40 1.74927 0.00000 -0.00001 0.00000 -0.00001 1.74926 A41 1.46687 0.00000 0.00001 0.00001 0.00001 1.46689 A42 1.10688 0.00000 0.00000 0.00001 0.00001 1.10689 A43 1.72465 0.00000 0.00000 0.00000 0.00000 1.72464 A44 2.25921 0.00000 0.00000 0.00004 0.00004 2.25925 A45 2.00979 0.00000 0.00000 -0.00001 -0.00001 2.00978 A46 1.09904 0.00000 0.00000 0.00001 0.00000 1.09905 A47 1.46719 0.00000 0.00000 0.00001 0.00001 1.46720 A48 1.75753 0.00000 0.00001 0.00000 0.00001 1.75755 A49 2.11499 0.00000 0.00000 0.00000 0.00000 2.11500 A50 2.09509 0.00000 0.00000 0.00000 0.00000 2.09509 A51 2.07310 0.00000 0.00000 0.00000 0.00000 2.07310 A52 2.13535 0.00000 0.00000 0.00000 0.00000 2.13535 A53 2.03149 0.00000 0.00000 0.00000 0.00000 2.03149 A54 2.11635 0.00000 0.00000 0.00000 0.00000 2.11635 A55 2.13515 0.00000 0.00000 0.00000 0.00000 2.13515 A56 2.03090 0.00000 0.00000 0.00000 0.00000 2.03090 A57 2.11713 0.00000 0.00000 0.00000 0.00000 2.11713 A58 2.07364 0.00000 0.00000 0.00000 0.00000 2.07364 A59 2.09201 0.00000 0.00000 0.00000 0.00000 2.09201 A60 2.11754 0.00000 0.00000 0.00000 0.00000 2.11754 A61 2.07381 0.00000 0.00000 0.00000 0.00000 2.07381 A62 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A63 2.11740 0.00000 0.00000 0.00000 0.00000 2.11740 A64 2.07533 0.00000 0.00000 0.00000 0.00000 2.07533 A65 2.10394 0.00000 0.00000 0.00000 0.00000 2.10394 A66 2.10392 0.00000 0.00000 0.00000 0.00000 2.10392 D1 0.16152 0.00000 0.00002 -0.00001 0.00001 0.16154 D2 1.42782 0.00000 0.00001 0.00000 0.00001 1.42783 D3 2.31120 0.00000 0.00007 -0.00009 -0.00002 2.31118 D4 -2.70569 0.00000 0.00006 -0.00009 -0.00003 -2.70572 D5 0.33669 0.00000 -0.00002 0.00000 -0.00002 0.33668 D6 -0.91648 0.00000 -0.00002 0.00000 -0.00002 -0.91649 D7 -2.42107 0.00000 -0.00004 0.00009 0.00006 -2.42102 D8 2.60894 0.00000 -0.00004 0.00010 0.00005 2.60900 D9 -0.99785 0.00000 0.00000 0.00001 0.00001 -0.99784 D10 0.19393 0.00000 -0.00004 -0.00001 -0.00006 0.19388 D11 2.90643 0.00000 -0.00006 0.00005 -0.00001 2.90642 D12 -2.18497 0.00000 -0.00010 0.00003 -0.00007 -2.18505 D13 0.43403 0.00000 0.00001 0.00000 0.00001 0.43405 D14 -0.63495 0.00000 0.00001 0.00001 0.00001 -0.63494 D15 -2.88785 0.00000 0.00000 -0.00002 -0.00002 -2.88787 D16 2.32635 0.00000 -0.00001 -0.00001 -0.00002 2.32633 D17 -3.01859 0.00000 0.00030 -0.00017 0.00013 -3.01846 D18 0.12227 0.00000 0.00030 -0.00019 0.00012 0.12239 D19 0.49593 0.00000 0.00036 -0.00032 0.00004 0.49597 D20 -2.64639 0.00000 0.00036 -0.00033 0.00003 -2.64637 D21 -1.32950 0.00000 0.00038 -0.00026 0.00012 -1.32938 D22 1.81136 0.00000 0.00038 -0.00028 0.00011 1.81147 D23 -2.19551 0.00000 0.00035 -0.00022 0.00013 -2.19538 D24 0.94536 0.00000 0.00035 -0.00024 0.00011 0.94547 D25 0.29197 0.00000 0.00000 0.00004 0.00003 0.29201 D26 1.49788 0.00000 0.00000 0.00002 0.00002 1.49790 D27 0.01712 0.00000 -0.00002 -0.00004 -0.00006 0.01706 D28 -1.03237 0.00000 0.00000 -0.00001 -0.00001 -1.03237 D29 0.51275 0.00000 -0.00001 0.00003 0.00003 0.51278 D30 -0.50845 0.00000 -0.00001 0.00004 0.00002 -0.50843 D31 0.23312 0.00000 0.00000 -0.00003 -0.00003 0.23309 D32 -1.00236 0.00000 0.00000 -0.00003 -0.00003 -1.00239 D33 -1.40440 0.00000 -0.00001 0.00001 -0.00001 -1.40440 D34 -0.51716 0.00000 -0.00001 0.00001 0.00000 -0.51716 D35 -0.24616 0.00000 -0.00002 0.00001 -0.00001 -0.24617 D36 0.64108 0.00000 -0.00002 0.00001 -0.00001 0.64107 D37 0.36587 0.00000 0.00000 -0.00003 -0.00003 0.36584 D38 -0.44726 0.00000 0.00002 -0.00003 -0.00002 -0.44728 D39 -0.32323 0.00000 -0.00001 0.00001 0.00000 -0.32323 D40 -1.13636 0.00000 0.00001 0.00001 0.00002 -1.13634 D41 -2.08522 0.00000 0.00001 -0.00004 -0.00002 -2.08525 D42 -1.36270 0.00000 0.00001 -0.00003 -0.00002 -1.36272 D43 0.06380 0.00000 0.00000 0.00000 0.00000 0.06380 D44 0.78632 0.00000 0.00000 0.00000 0.00000 0.78632 D45 0.25009 0.00000 0.00002 -0.00001 0.00001 0.25010 D46 -0.87069 0.00000 -0.00001 -0.00001 -0.00001 -0.87071 D47 1.30990 0.00000 0.00002 -0.00001 0.00001 1.30992 D48 0.18912 0.00000 -0.00001 0.00000 -0.00001 0.18911 D49 1.27241 0.00000 0.00000 0.00000 0.00000 1.27241 D50 0.21396 0.00000 0.00001 0.00000 0.00000 0.21396 D51 0.26422 0.00000 0.00002 -0.00001 0.00001 0.26423 D52 -0.79424 0.00000 0.00003 -0.00001 0.00002 -0.79422 D53 -1.00910 0.00000 0.00004 0.00003 0.00008 -1.00902 D54 -0.19433 0.00000 0.00003 0.00004 0.00007 -0.19426 D55 0.05098 0.00000 0.00003 0.00000 0.00003 0.05101 D56 0.86575 0.00000 0.00002 0.00000 0.00002 0.86577 D57 2.34949 0.00000 0.00001 -0.00002 -0.00001 2.34948 D58 0.58276 0.00000 0.00000 0.00000 0.00000 0.58276 D59 0.58524 0.00000 -0.00001 0.00000 -0.00001 0.58523 D60 -1.18150 0.00000 -0.00001 0.00001 0.00000 -1.18149 D61 -0.25837 0.00000 -0.00002 0.00001 -0.00001 -0.25838 D62 0.57195 0.00000 -0.00004 0.00002 -0.00002 0.57193 D63 -1.44261 0.00000 -0.00001 0.00000 -0.00001 -1.44262 D64 -0.61230 0.00000 -0.00003 0.00001 -0.00001 -0.61231 D65 -2.03468 0.00000 0.00001 -0.00002 -0.00001 -2.03469 D66 0.04604 0.00000 0.00001 -0.00003 -0.00002 0.04602 D67 -1.28423 0.00000 -0.00001 0.00001 0.00000 -1.28423 D68 0.79649 0.00000 -0.00001 0.00000 -0.00001 0.79648 D69 1.78112 0.00000 0.00003 -0.00003 0.00001 1.78113 D70 0.60265 0.00000 0.00003 -0.00003 0.00000 0.60266 D71 1.12175 0.00000 0.00003 -0.00001 0.00002 1.12177 D72 -0.05672 0.00000 0.00002 -0.00001 0.00001 -0.05671 D73 0.18556 0.00000 -0.00001 0.00000 -0.00002 0.18555 D74 1.29541 0.00000 0.00001 0.00000 0.00001 1.29542 D75 -0.87155 0.00000 0.00000 -0.00001 -0.00002 -0.87156 D76 0.23830 0.00000 0.00002 -0.00001 0.00001 0.23831 D77 -1.41001 0.00000 -0.00001 0.00000 0.00000 -1.41001 D78 -0.56669 0.00000 -0.00001 0.00001 0.00001 -0.56669 D79 -0.23430 0.00000 -0.00002 0.00001 -0.00001 -0.23431 D80 0.60902 0.00000 -0.00002 0.00002 0.00000 0.60902 D81 0.63252 0.00000 -0.00003 0.00001 -0.00003 0.63250 D82 -0.56653 0.00000 -0.00003 0.00001 -0.00001 -0.56654 D83 -0.23919 0.00000 -0.00002 0.00001 -0.00001 -0.23920 D84 -1.43824 0.00000 -0.00002 0.00002 0.00000 -1.43824 D85 0.21551 0.00000 0.00001 -0.00001 0.00000 0.21551 D86 1.27997 0.00000 0.00000 -0.00001 -0.00001 1.27996 D87 -0.82309 0.00000 0.00003 -0.00001 0.00002 -0.82307 D88 0.24137 0.00000 0.00002 -0.00001 0.00001 0.24138 D89 -1.06552 0.00000 0.00004 0.00005 0.00009 -1.06543 D90 -0.34859 0.00000 0.00004 0.00002 0.00006 -0.34852 D91 0.12229 0.00000 0.00001 0.00003 0.00004 0.12232 D92 0.83922 0.00000 0.00001 0.00000 0.00001 0.83923 D93 1.94635 0.00000 -0.00001 0.00004 0.00003 1.94638 D94 0.71147 0.00000 0.00002 -0.00001 0.00001 0.71148 D95 1.24346 0.00000 0.00000 0.00003 0.00003 1.24349 D96 0.00858 0.00000 0.00002 -0.00002 0.00000 0.00858 D97 3.14119 0.00000 0.00000 -0.00002 -0.00001 3.14118 D98 -0.00013 0.00000 0.00000 -0.00002 -0.00002 -0.00015 D99 0.00032 0.00000 0.00000 0.00000 0.00000 0.00032 D100 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14117 0.00000 0.00000 0.00002 0.00001 -3.14116 D102 0.00027 0.00000 0.00000 0.00002 0.00001 0.00028 D103 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D104 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D105 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D106 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D107 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D108 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D109 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D110 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D111 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D112 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D113 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D114 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D115 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D116 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00013 D118 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D119 -3.14119 0.00000 0.00000 0.00000 0.00000 -3.14119 D120 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000295 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-1.449873D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Sep 21 02:47:20 2008, MaxMem= 1009254400 cpu: 2.2 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -0.304406 -0.687527 0.005222 2 47 0 0.076094 1.016002 7.355297 3 47 0 1.499267 -0.065485 5.154450 4 47 0 -1.493741 -0.269945 4.939518 5 47 0 0.193877 -2.533583 4.569560 6 47 0 1.297901 -0.955096 2.363745 7 47 0 -1.481572 -1.605879 2.382686 8 47 0 -0.865411 1.124705 2.348747 9 47 0 1.859028 1.774310 2.943112 10 47 0 -0.258479 2.265668 4.861786 11 7 0 -0.160560 -0.280900 -2.337680 12 6 0 -1.277901 -0.099353 -3.090419 13 6 0 1.054203 -0.226021 -2.945564 14 6 0 -1.221558 0.142464 -4.473623 15 1 0 -2.227165 -0.150475 -2.565547 16 6 0 1.195148 0.011238 -4.323518 17 1 0 1.919975 -0.375963 -2.307407 18 6 0 0.037114 0.198788 -5.101818 19 1 0 -2.139651 0.281976 -5.035799 20 1 0 2.185195 0.047042 -4.767318 21 1 0 0.113530 0.384162 -6.169730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 7.554495 0.000000 3 Ag 5.491331 2.835271 0.000000 4 Ag 5.092756 3.155001 3.007673 0.000000 5 Ag 4.948676 4.513730 2.852656 2.847628 0.000000 6 Ag 2.863846 5.503965 2.935982 3.859703 2.928500 7 Ag 2.807387 5.833305 4.352114 2.884832 2.906921 8 Ag 3.015133 5.095468 3.857489 3.008644 4.408761 9 Ag 4.401396 4.818844 2.899015 4.405187 4.896529 10 Ag 5.684161 2.809128 2.934212 2.821569 4.829372 11 N 2.382273 9.782217 7.676812 7.398317 7.273938 12 C 3.297975 10.591993 8.700096 8.034649 8.171101 13 C 3.281150 10.421471 8.113820 8.286644 7.908356 14 C 4.646516 11.931904 10.007293 9.426101 9.536448 15 H 3.254886 10.251284 8.572740 7.541763 7.902557 16 C 4.634104 11.775251 9.483156 9.649508 9.304058 17 H 3.223849 9.935055 7.480154 8.011406 7.411303 18 C 5.194617 12.483953 10.363337 10.168168 10.051168 19 H 5.451601 12.609028 10.826062 10.011432 10.277921 20 H 5.432757 12.342811 9.946087 10.385457 9.889503 21 H 6.281180 13.539830 11.417508 11.243957 11.128884 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.854707 0.000000 8 Ag 3.000953 2.799446 0.000000 9 Ag 2.846083 4.785328 2.863184 0.000000 10 Ag 4.363010 4.757181 2.825868 2.899410 0.000000 11 N 4.968405 5.077646 4.943191 6.015762 7.637206 12 C 6.092205 5.680315 5.590438 7.053683 8.358835 13 C 5.364672 6.060067 5.791296 6.271011 8.299781 14 C 7.368984 7.080486 6.901911 8.195175 9.622130 15 H 6.113218 5.211441 5.256496 7.123700 8.054735 16 C 6.757503 7.399531 7.071410 7.506868 9.568976 17 H 4.747845 5.922853 5.629401 5.674094 7.944886 18 C 7.658699 7.847357 7.561931 8.397770 10.180019 19 H 8.252295 7.683162 7.540916 9.048730 10.268205 20 H 7.255593 8.203650 7.817029 7.908260 10.179072 21 H 8.718747 8.924597 8.606462 9.382066 11.197000 11 12 13 14 15 11 N 0.000000 12 C 1.359422 0.000000 13 C 1.359480 2.340029 0.000000 14 C 2.422232 1.405312 2.765833 0.000000 15 H 2.083216 1.085913 3.304163 2.176652 0.000000 16 C 2.422156 2.765634 1.405316 2.424916 3.850823 17 H 2.082927 3.303943 1.085951 3.851038 4.161281 18 C 2.812407 2.421544 2.421645 1.407855 3.417837 19 H 3.393152 2.161603 3.850694 1.085541 2.509346 20 H 3.393119 3.850513 2.161595 3.420720 4.935152 21 H 3.898980 3.413506 3.413566 2.172017 4.330684 16 17 18 19 20 16 C 0.000000 17 H 2.177154 0.000000 18 C 1.407824 3.418222 0.000000 19 H 3.420750 4.935339 2.179354 0.000000 20 H 1.085557 2.510067 2.179259 4.339535 0.000000 21 H 2.171974 4.331117 1.086573 2.524493 2.524322 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag10N Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.1403250 0.0521546 0.0476270 Leave Link 202 at Sun Sep 21 02:47:31 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3224.9046513343 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Sep 21 02:47:41 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6667 LenP2D= 27259. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 5 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1754 NPtTot= 722500 NUsed= 734863 NTot= 734895 NSgBfM= 303 303 303 303. Leave Link 302 at Sun Sep 21 02:48:08 2008, MaxMem= 1009254400 cpu: 63.0 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Sep 21 02:48:19 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sun Sep 21 02:48:31 2008, MaxMem= 1009254400 cpu: 2.4 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 734862 words used for storage of precomputed grid. IEnd= 1078660 IEndB= 1078660 NGot=1009254400 MDV=1008285101 LenX=1008285101 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.31010155670 DIIS: error= 7.58D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.31010155670 IErMin= 1 ErrMin= 7.58D-06 ErrMax= 7.58D-06 EMaxC= 1.00D-01 BMatC= 3.15D-09 BMatP= 3.15D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=6.02D-07 MaxDP=2.15D-05 OVMax= 3.13D-05 Cycle 2 Pass 1 IDiag 1: RMSU= 6.02D-07 CP: 1.00D+00 E= -1706.31010156697 Delta-E= -0.000000010262 Rises=F Damp=F DIIS: error= 1.07D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.31010156697 IErMin= 2 ErrMin= 1.07D-06 ErrMax= 1.07D-06 EMaxC= 1.00D-01 BMatC= 5.16D-11 BMatP= 3.15D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.845D-01 0.108D+01 Coeff: -0.845D-01 0.108D+01 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=1.25D-07 MaxDP=3.17D-06 DE=-1.03D-08 OVMax= 5.35D-06 Cycle 3 Pass 1 IDiag 1: RMSU= 1.17D-07 CP: 1.00D+00 1.07D+00 E= -1706.31010156847 Delta-E= -0.000000001505 Rises=F Damp=F DIIS: error= 4.02D-07 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1706.31010156847 IErMin= 3 ErrMin= 4.02D-07 ErrMax= 4.02D-07 EMaxC= 1.00D-01 BMatC= 3.99D-11 BMatP= 5.16D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.516D-01 0.580D+00 0.472D+00 Coeff: -0.516D-01 0.580D+00 0.472D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=7.78D-08 MaxDP=2.78D-06 DE=-1.51D-09 OVMax= 5.83D-06 Cycle 4 Pass 1 IDiag 1: RMSU= 4.94D-08 CP: 1.00D+00 1.09D+00 4.93D-01 E= -1706.31010156486 Delta-E= 0.000000003609 Rises=F Damp=F DIIS: error= 2.78D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -1706.31010156847 IErMin= 4 ErrMin= 2.78D-07 ErrMax= 2.78D-07 EMaxC= 1.00D-01 BMatC= 1.11D-11 BMatP= 3.99D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.190D-01 0.190D+00 0.333D+00 0.496D+00 Coeff: -0.190D-01 0.190D+00 0.333D+00 0.496D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=3.31D-08 MaxDP=1.15D-06 DE= 3.61D-09 OVMax= 2.99D-06 Cycle 5 Pass 1 IDiag 1: RMSU= 1.95D-08 CP: 1.00D+00 1.09D+00 5.67D-01 4.89D-01 E= -1706.31010156984 Delta-E= -0.000000004972 Rises=F Damp=F DIIS: error= 7.68D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.31010156984 IErMin= 5 ErrMin= 7.68D-08 ErrMax= 7.68D-08 EMaxC= 1.00D-01 BMatC= 1.35D-12 BMatP= 1.11D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.387D-02 0.290D-01 0.140D+00 0.312D+00 0.523D+00 Coeff: -0.387D-02 0.290D-01 0.140D+00 0.312D+00 0.523D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=1.19D-08 MaxDP=4.15D-07 DE=-4.97D-09 OVMax= 8.64D-07 Cycle 6 Pass 1 IDiag 1: RMSU= 5.60D-09 CP: 1.00D+00 1.09D+00 5.88D-01 5.91D-01 5.48D-01 E= -1706.31010156886 Delta-E= 0.000000000970 Rises=F Damp=F DIIS: error= 1.80D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -1706.31010156984 IErMin= 6 ErrMin= 1.80D-08 ErrMax= 1.80D-08 EMaxC= 1.00D-01 BMatC= 1.55D-13 BMatP= 1.35D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.180D-03-0.498D-02 0.490D-01 0.133D+00 0.311D+00 0.513D+00 Coeff: -0.180D-03-0.498D-02 0.490D-01 0.133D+00 0.311D+00 0.513D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=2.98D-09 MaxDP=9.38D-08 DE= 9.70D-10 OVMax= 1.75D-07 SCF Done: E(RB+HF-LYP) = -1706.31010157 A.U. after 6 cycles Convg = 0.2980D-08 -V/T = 3.1695 S**2 = 0.0000 KE= 7.864968906359D+02 PE=-1.015952614494D+04 EE= 4.441814501399D+03 Leave Link 502 at Sun Sep 21 02:53:45 2008, MaxMem= 1009254400 cpu: 1209.0 (Enter /share/apps//g03/l801.exe) Range of M.O.s used for correlation: 1 284 NBasis= 284 NAE= 116 NBE= 116 NFC= 0 NFV= 0 NROrb= 284 NOA= 116 NOB= 116 NVA= 168 NVB= 168 **** Warning!!: The largest alpha MO coefficient is 0.12675698D+02 **** Warning!!: The smallest alpha delta epsilon is 0.62313408D-01 Leave Link 801 at Sun Sep 21 02:53:57 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l1101.exe) Using compressed storage, NAtomX= 21. Will process 22 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6667 LenP2D= 27259. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Sun Sep 21 02:54:32 2008, MaxMem= 1009254400 cpu: 95.7 (Enter /share/apps//g03/l1102.exe) Use density number 0. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sun Sep 21 02:54:43 2008, MaxMem= 1009254400 cpu: 0.5 (Enter /share/apps//g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 21. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 1009254230. G2DrvN: will do 22 centers at a time, making 1 passes doing MaxLOS=2. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Sun Sep 21 03:27:57 2008, MaxMem= 1009254400 cpu: 7914.5 (Enter /share/apps//g03/l1002.exe) Minotr: Closed-shell wavefunction. DoAtom=TTTTTTTTTTTTTTTTTTTTT Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F. MDV= 1009254209 using IRadAn= 1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 66 IRICut= 66 DoRegI=T DoRafI=T ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. There are 66 degrees of freedom in the 1st order CPHF. 63 vectors were produced by pass 0. AX will form 63 AO Fock derivatives at one time. 63 vectors were produced by pass 1. 63 vectors were produced by pass 2. 63 vectors were produced by pass 3. 63 vectors were produced by pass 4. 59 vectors were produced by pass 5. 32 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 3.03D-15 Conv= 1.00D-12. Inverted reduced A of dimension 415 with in-core refinement. Isotropic polarizability for W= 0.000000 513.79 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Sun Sep 21 04:17:49 2008, MaxMem= 1009254400 cpu: 11841.6 (Enter /share/apps//g03/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 7261 LenP2D= 41147. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Sun Sep 21 04:18:51 2008, MaxMem= 1009254400 cpu: 204.8 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Sep 21 04:19:02 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral second derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sun Sep 21 05:00:14 2008, MaxMem= 1009254400 cpu: 9625.8 (Enter /share/apps//g03/l716.exe) Dipole =-1.37425821D-02-1.33930158D-03-3.96973016D+00 Polarizability= 4.00150692D+02 2.01810004D+01 4.29157661D+02 9.45382301D+00 4.43210773D+01 7.12075439D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000000313 -0.000000133 -0.000000017 2 47 0.000000136 -0.000000537 0.000000079 3 47 0.000000425 0.000000209 -0.000000124 4 47 0.000000490 -0.000000999 0.000000101 5 47 0.000001386 -0.000000272 -0.000000205 6 47 0.000000578 0.000000343 -0.000000163 7 47 0.000000851 -0.000000800 0.000000007 8 47 -0.000000265 -0.000000548 0.000000126 9 47 -0.000000490 0.000000516 -0.000000001 10 47 -0.000000553 -0.000000474 0.000000167 11 7 -0.000000037 0.000000086 -0.000000042 12 6 -0.000000138 -0.000000320 0.000000086 13 6 -0.000000109 0.000000619 -0.000000051 14 6 -0.000000362 -0.000000198 0.000000119 15 1 -0.000000102 -0.000000745 0.000000147 16 6 -0.000000282 0.000000782 -0.000000083 17 1 -0.000000001 0.000000936 -0.000000183 18 6 -0.000000462 0.000000368 0.000000003 19 1 -0.000000455 -0.000000530 0.000000176 20 1 -0.000000342 0.000001222 -0.000000158 21 1 -0.000000580 0.000000475 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001386 RMS 0.000000458 Leave Link 716 at Sun Sep 21 05:00:25 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000024 RMS 0.000000004 Search for a local minimum. Step number 17 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Trust test= 3.18D+01 RLast= 4.34D-04 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00004 0.00035 0.00044 0.00106 0.00143 Eigenvalues --- 0.00209 0.00246 0.00307 0.00372 0.00437 Eigenvalues --- 0.00532 0.00610 0.00676 0.00828 0.00872 Eigenvalues --- 0.00942 0.01005 0.01052 0.01284 0.01394 Eigenvalues --- 0.01533 0.01555 0.01707 0.01791 0.01836 Eigenvalues --- 0.01929 0.02002 0.02208 0.02243 0.02349 Eigenvalues --- 0.02587 0.02620 0.02726 0.02842 0.02884 Eigenvalues --- 0.03168 0.03171 0.03423 0.10959 0.11534 Eigenvalues --- 0.12352 0.13027 0.13377 0.18965 0.20613 Eigenvalues --- 0.21254 0.29148 0.36403 0.36494 0.36688 Eigenvalues --- 0.36819 0.36878 0.41237 0.41485 0.47917 Eigenvalues --- 0.49631 0.521241000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00. Quintic linear search produced a step of -0.00225. Iteration 1 RMS(Cart)= 0.00002006 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.41188 0.00000 0.00000 0.00000 0.00000 5.41188 R2 5.30519 0.00000 0.00000 0.00000 0.00000 5.30520 R3 5.69777 0.00000 0.00000 0.00000 0.00000 5.69777 R4 8.31743 0.00000 0.00000 0.00000 0.00000 8.31744 R5 4.50184 0.00000 0.00000 0.00000 0.00000 4.50184 R6 5.35789 0.00000 0.00000 0.00000 0.00000 5.35789 R7 5.96209 0.00000 0.00000 -0.00002 -0.00002 5.96207 R8 8.52971 0.00000 0.00000 -0.00001 -0.00001 8.52971 R9 5.30848 0.00000 0.00000 0.00000 0.00000 5.30849 R10 5.39074 0.00000 0.00000 0.00000 0.00000 5.39074 R11 5.54820 0.00000 0.00000 0.00000 0.00000 5.54820 R12 5.47834 0.00000 0.00000 0.00000 0.00000 5.47834 R13 5.54486 0.00000 0.00000 0.00000 0.00000 5.54486 R14 5.38124 0.00000 0.00000 0.00000 0.00000 5.38124 R15 5.45154 0.00000 0.00000 0.00000 0.00000 5.45154 R16 5.68551 0.00000 0.00000 0.00001 0.00001 5.68552 R17 5.33199 0.00000 0.00000 0.00000 0.00000 5.33199 R18 5.53406 0.00000 0.00000 0.00000 0.00000 5.53406 R19 5.49328 0.00000 0.00000 0.00000 0.00000 5.49328 R20 5.39461 0.00000 0.00000 0.00000 0.00000 5.39461 R21 5.37832 0.00000 0.00000 0.00000 0.00000 5.37832 R22 5.29019 0.00000 0.00000 0.00000 0.00000 5.29019 R23 5.41063 0.00000 0.00000 0.00000 0.00000 5.41063 R24 5.34012 0.00000 0.00000 0.00000 0.00000 5.34012 R25 5.47909 0.00000 0.00000 0.00000 0.00000 5.47909 R26 2.56893 0.00000 0.00000 0.00000 0.00000 2.56893 R27 2.56904 0.00000 0.00000 0.00000 0.00000 2.56904 R28 2.65566 0.00000 0.00000 0.00000 0.00000 2.65566 R29 2.05208 0.00000 0.00000 0.00000 0.00000 2.05208 R30 2.65566 0.00000 0.00000 0.00000 0.00000 2.65566 R31 2.05215 0.00000 0.00000 0.00000 0.00000 2.05215 R32 2.66046 0.00000 0.00000 0.00000 0.00000 2.66046 R33 2.05138 0.00000 0.00000 0.00000 0.00000 2.05138 R34 2.66040 0.00000 0.00000 0.00000 0.00000 2.66040 R35 2.05140 0.00000 0.00000 0.00000 0.00000 2.05140 R36 2.05332 0.00000 0.00000 0.00000 0.00000 2.05332 A1 1.07031 0.00000 0.00000 0.00000 0.00000 1.07031 A2 2.48505 0.00000 0.00000 0.00001 0.00001 2.48505 A3 1.39367 0.00000 0.00000 0.00000 0.00000 1.39367 A4 2.72388 0.00000 0.00000 -0.00001 -0.00001 2.72387 A5 2.30912 0.00000 0.00000 0.00000 0.00000 2.30913 A6 2.13094 0.00000 0.00000 0.00001 0.00001 2.13095 A7 1.04711 0.00000 0.00000 0.00000 0.00000 1.04711 A8 1.37466 0.00000 0.00000 0.00000 0.00000 1.37466 A9 2.53043 0.00000 0.00000 0.00000 0.00000 2.53043 A10 1.99580 0.00000 0.00000 0.00000 0.00000 1.99580 A11 2.03696 0.00000 0.00000 0.00000 0.00000 2.03696 A12 1.97446 0.00000 0.00000 0.00000 0.00000 1.97446 A13 1.67582 0.00000 0.00000 0.00000 0.00000 1.67582 A14 2.61653 0.00000 0.00000 0.00000 0.00000 2.61653 A15 1.94604 0.00000 0.00000 0.00000 0.00000 1.94604 A16 1.70403 0.00000 0.00000 0.00000 0.00000 1.70403 A17 2.03905 0.00000 0.00000 0.00000 0.00000 2.03905 A18 1.97131 0.00000 0.00000 0.00000 0.00000 1.97131 A19 1.62165 0.00000 0.00000 0.00000 0.00000 1.62165 A20 1.77041 0.00000 0.00000 0.00000 0.00000 1.77041 A21 1.11163 0.00000 0.00000 0.00000 0.00000 1.11163 A22 1.71316 0.00000 0.00000 0.00000 0.00000 1.71316 A23 1.46340 0.00000 0.00000 0.00000 0.00000 1.46340 A24 2.48629 0.00000 0.00000 0.00000 0.00000 2.48629 A25 2.04851 0.00000 0.00000 0.00000 0.00000 2.04851 A26 1.70071 0.00000 0.00000 0.00000 0.00000 1.70071 A27 2.02407 0.00000 0.00000 0.00000 0.00000 2.02407 A28 1.99241 0.00000 0.00000 0.00000 0.00000 1.99241 A29 2.21537 0.00000 0.00000 0.00000 0.00000 2.21537 A30 2.09418 0.00000 0.00000 0.00000 0.00000 2.09418 A31 1.47507 0.00000 0.00000 0.00000 0.00000 1.47507 A32 1.76557 0.00000 0.00000 0.00000 0.00000 1.76557 A33 1.11882 0.00000 0.00000 0.00000 0.00000 1.11882 A34 2.01479 0.00000 0.00000 0.00000 0.00000 2.01479 A35 2.67682 0.00000 0.00000 0.00000 0.00000 2.67682 A36 1.69626 0.00000 0.00000 0.00000 0.00000 1.69626 A37 2.01332 0.00000 0.00000 0.00000 0.00000 2.01332 A38 2.01564 0.00000 0.00000 0.00000 0.00000 2.01564 A39 1.66412 0.00000 0.00000 0.00000 0.00000 1.66412 A40 1.74926 0.00000 0.00000 0.00000 0.00000 1.74926 A41 1.46689 0.00000 0.00000 0.00000 0.00000 1.46689 A42 1.10689 0.00000 0.00000 0.00000 0.00000 1.10689 A43 1.72464 0.00000 0.00000 0.00000 0.00000 1.72464 A44 2.25925 0.00000 0.00000 0.00000 0.00000 2.25925 A45 2.00978 0.00000 0.00000 0.00000 0.00000 2.00978 A46 1.09905 0.00000 0.00000 0.00000 0.00000 1.09905 A47 1.46720 0.00000 0.00000 0.00000 0.00000 1.46720 A48 1.75755 0.00000 0.00000 0.00000 0.00000 1.75755 A49 2.11500 0.00000 0.00000 0.00000 0.00000 2.11500 A50 2.09509 0.00000 0.00000 0.00000 0.00000 2.09509 A51 2.07310 0.00000 0.00000 0.00000 0.00000 2.07310 A52 2.13535 0.00000 0.00000 0.00000 0.00000 2.13535 A53 2.03149 0.00000 0.00000 0.00000 0.00000 2.03149 A54 2.11635 0.00000 0.00000 0.00000 0.00000 2.11635 A55 2.13515 0.00000 0.00000 0.00000 0.00000 2.13515 A56 2.03090 0.00000 0.00000 0.00000 0.00000 2.03090 A57 2.11713 0.00000 0.00000 0.00000 0.00000 2.11713 A58 2.07364 0.00000 0.00000 0.00000 0.00000 2.07364 A59 2.09201 0.00000 0.00000 0.00000 0.00000 2.09201 A60 2.11754 0.00000 0.00000 0.00000 0.00000 2.11754 A61 2.07381 0.00000 0.00000 0.00000 0.00000 2.07381 A62 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A63 2.11740 0.00000 0.00000 0.00000 0.00000 2.11740 A64 2.07533 0.00000 0.00000 0.00000 0.00000 2.07533 A65 2.10394 0.00000 0.00000 0.00000 0.00000 2.10394 A66 2.10392 0.00000 0.00000 0.00000 0.00000 2.10392 D1 0.16154 0.00000 0.00000 0.00000 0.00000 0.16154 D2 1.42783 0.00000 0.00000 0.00000 0.00000 1.42783 D3 2.31118 0.00000 0.00000 0.00001 0.00001 2.31118 D4 -2.70572 0.00000 0.00000 0.00000 0.00000 -2.70571 D5 0.33668 0.00000 0.00000 0.00000 0.00000 0.33668 D6 -0.91649 0.00000 0.00000 0.00000 0.00000 -0.91650 D7 -2.42102 0.00000 0.00000 0.00000 0.00000 -2.42102 D8 2.60900 0.00000 0.00000 0.00000 0.00000 2.60900 D9 -0.99784 0.00000 0.00000 0.00000 0.00000 -0.99784 D10 0.19388 0.00000 0.00000 0.00000 0.00000 0.19388 D11 2.90642 0.00000 0.00000 -0.00001 -0.00001 2.90641 D12 -2.18505 0.00000 0.00000 -0.00001 -0.00001 -2.18506 D13 0.43405 0.00000 0.00000 0.00000 0.00000 0.43405 D14 -0.63494 0.00000 0.00000 0.00000 0.00000 -0.63494 D15 -2.88787 0.00000 0.00000 0.00000 0.00000 -2.88787 D16 2.32633 0.00000 0.00000 0.00000 0.00000 2.32632 D17 -3.01846 0.00000 0.00000 -0.00004 -0.00005 -3.01851 D18 0.12239 0.00000 0.00000 -0.00004 -0.00004 0.12234 D19 0.49597 0.00000 0.00000 -0.00004 -0.00004 0.49593 D20 -2.64637 0.00000 0.00000 -0.00004 -0.00004 -2.64641 D21 -1.32938 0.00000 0.00000 -0.00004 -0.00004 -1.32941 D22 1.81147 0.00000 0.00000 -0.00003 -0.00003 1.81144 D23 -2.19538 0.00000 0.00000 -0.00004 -0.00004 -2.19542 D24 0.94547 0.00000 0.00000 -0.00004 -0.00004 0.94543 D25 0.29201 0.00000 0.00000 0.00000 0.00000 0.29201 D26 1.49790 0.00000 0.00000 0.00000 0.00000 1.49790 D27 0.01706 0.00000 0.00000 0.00000 0.00000 0.01706 D28 -1.03237 0.00000 0.00000 0.00000 0.00000 -1.03237 D29 0.51278 0.00000 0.00000 0.00000 0.00000 0.51278 D30 -0.50843 0.00000 0.00000 0.00000 0.00000 -0.50843 D31 0.23309 0.00000 0.00000 0.00000 0.00000 0.23309 D32 -1.00239 0.00000 0.00000 0.00000 0.00000 -1.00239 D33 -1.40440 0.00000 0.00000 0.00000 0.00000 -1.40440 D34 -0.51716 0.00000 0.00000 0.00000 0.00000 -0.51716 D35 -0.24617 0.00000 0.00000 0.00000 0.00000 -0.24617 D36 0.64107 0.00000 0.00000 0.00000 0.00000 0.64107 D37 0.36584 0.00000 0.00000 0.00000 0.00000 0.36584 D38 -0.44728 0.00000 0.00000 0.00000 0.00000 -0.44727 D39 -0.32323 0.00000 0.00000 0.00000 0.00000 -0.32323 D40 -1.13634 0.00000 0.00000 0.00000 0.00000 -1.13634 D41 -2.08525 0.00000 0.00000 0.00000 0.00000 -2.08525 D42 -1.36272 0.00000 0.00000 0.00000 0.00000 -1.36272 D43 0.06380 0.00000 0.00000 0.00000 0.00000 0.06380 D44 0.78632 0.00000 0.00000 0.00000 0.00000 0.78632 D45 0.25010 0.00000 0.00000 0.00000 0.00000 0.25010 D46 -0.87071 0.00000 0.00000 0.00000 0.00000 -0.87071 D47 1.30992 0.00000 0.00000 0.00000 0.00000 1.30992 D48 0.18911 0.00000 0.00000 0.00000 0.00000 0.18911 D49 1.27241 0.00000 0.00000 0.00000 0.00000 1.27241 D50 0.21396 0.00000 0.00000 0.00000 0.00000 0.21396 D51 0.26423 0.00000 0.00000 0.00000 0.00000 0.26423 D52 -0.79422 0.00000 0.00000 0.00000 0.00000 -0.79422 D53 -1.00902 0.00000 0.00000 0.00000 0.00000 -1.00902 D54 -0.19426 0.00000 0.00000 0.00000 0.00000 -0.19426 D55 0.05101 0.00000 0.00000 0.00000 0.00000 0.05101 D56 0.86577 0.00000 0.00000 0.00000 0.00000 0.86577 D57 2.34948 0.00000 0.00000 0.00000 0.00000 2.34948 D58 0.58276 0.00000 0.00000 0.00000 0.00000 0.58276 D59 0.58523 0.00000 0.00000 0.00000 0.00000 0.58523 D60 -1.18149 0.00000 0.00000 0.00000 0.00000 -1.18149 D61 -0.25838 0.00000 0.00000 0.00000 0.00000 -0.25838 D62 0.57193 0.00000 0.00000 0.00000 0.00000 0.57192 D63 -1.44262 0.00000 0.00000 0.00000 0.00000 -1.44262 D64 -0.61231 0.00000 0.00000 0.00000 0.00000 -0.61231 D65 -2.03469 0.00000 0.00000 0.00000 0.00000 -2.03469 D66 0.04602 0.00000 0.00000 0.00000 0.00000 0.04602 D67 -1.28423 0.00000 0.00000 0.00000 0.00000 -1.28423 D68 0.79648 0.00000 0.00000 0.00000 0.00000 0.79648 D69 1.78113 0.00000 0.00000 0.00000 0.00000 1.78113 D70 0.60266 0.00000 0.00000 0.00000 0.00000 0.60266 D71 1.12177 0.00000 0.00000 0.00000 0.00000 1.12177 D72 -0.05671 0.00000 0.00000 0.00000 0.00000 -0.05670 D73 0.18555 0.00000 0.00000 0.00000 0.00000 0.18555 D74 1.29542 0.00000 0.00000 0.00000 0.00000 1.29542 D75 -0.87156 0.00000 0.00000 0.00000 0.00000 -0.87156 D76 0.23831 0.00000 0.00000 0.00000 0.00000 0.23831 D77 -1.41001 0.00000 0.00000 0.00000 0.00000 -1.41001 D78 -0.56669 0.00000 0.00000 0.00000 0.00000 -0.56669 D79 -0.23431 0.00000 0.00000 0.00000 0.00000 -0.23431 D80 0.60902 0.00000 0.00000 0.00000 0.00000 0.60901 D81 0.63250 0.00000 0.00000 0.00000 0.00000 0.63249 D82 -0.56654 0.00000 0.00000 0.00000 0.00000 -0.56655 D83 -0.23920 0.00000 0.00000 0.00000 0.00000 -0.23920 D84 -1.43824 0.00000 0.00000 0.00000 0.00000 -1.43825 D85 0.21551 0.00000 0.00000 0.00000 0.00000 0.21551 D86 1.27996 0.00000 0.00000 0.00000 0.00000 1.27996 D87 -0.82307 0.00000 0.00000 0.00000 0.00000 -0.82306 D88 0.24138 0.00000 0.00000 0.00000 0.00000 0.24139 D89 -1.06543 0.00000 0.00000 0.00000 0.00000 -1.06543 D90 -0.34852 0.00000 0.00000 0.00000 0.00000 -0.34852 D91 0.12232 0.00000 0.00000 0.00000 0.00000 0.12232 D92 0.83923 0.00000 0.00000 0.00000 0.00000 0.83923 D93 1.94638 0.00000 0.00000 0.00000 0.00000 1.94638 D94 0.71148 0.00000 0.00000 0.00000 0.00000 0.71148 D95 1.24349 0.00000 0.00000 0.00000 0.00000 1.24348 D96 0.00858 0.00000 0.00000 0.00000 0.00000 0.00859 D97 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D98 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D99 0.00032 0.00000 0.00000 0.00000 0.00000 0.00032 D100 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D102 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D103 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D104 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D105 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D106 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D107 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D108 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D109 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D110 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D111 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D112 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D113 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D114 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D115 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D116 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 D117 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D118 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D119 -3.14119 0.00000 0.00000 0.00000 0.00000 -3.14119 D120 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-8.917625D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Sep 21 05:00:37 2008, MaxMem= 1009254400 cpu: 3.9 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -0.304404 -0.687515 0.005223 2 47 0 0.076095 1.015992 7.355299 3 47 0 1.499263 -0.065513 5.154457 4 47 0 -1.493747 -0.269919 4.939517 5 47 0 0.193832 -2.533587 4.569559 6 47 0 1.297891 -0.955115 2.363749 7 47 0 -1.481595 -1.605848 2.382683 8 47 0 -0.865384 1.124725 2.348747 9 47 0 1.859064 1.774280 2.943125 10 47 0 -0.258442 2.265673 4.861790 11 7 0 -0.160559 -0.280895 -2.337681 12 6 0 -1.277903 -0.099378 -3.090424 13 6 0 1.054204 -0.225990 -2.945562 14 6 0 -1.221562 0.142433 -4.473629 15 1 0 -2.227167 -0.150520 -2.565554 16 6 0 1.195147 0.011265 -4.323517 17 1 0 1.919979 -0.375908 -2.307402 18 6 0 0.037110 0.198783 -5.101821 19 1 0 -2.139656 0.281920 -5.035808 20 1 0 2.185194 0.047090 -4.767315 21 1 0 0.113525 0.384153 -6.169734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 7.554492 0.000000 3 Ag 5.491331 2.835272 0.000000 4 Ag 5.092758 3.154993 3.007672 0.000000 5 Ag 4.948675 4.513727 2.852656 2.847628 0.000000 6 Ag 2.863845 5.503964 2.935982 3.859704 2.928500 7 Ag 2.807389 5.833297 4.352111 2.884831 2.906919 8 Ag 3.015131 5.095466 3.857489 3.008648 4.408763 9 Ag 4.401397 4.818845 2.899014 4.405187 4.896530 10 Ag 5.684160 2.809129 2.934213 2.821569 4.829374 11 N 2.382274 9.782218 7.676817 7.398318 7.273938 12 C 3.297974 10.592002 8.700106 8.034651 8.171090 13 C 3.281151 10.421467 8.113824 8.286643 7.908368 14 C 4.646515 11.931914 10.007305 9.426104 9.536439 15 H 3.254884 10.251298 8.572752 7.541767 7.902536 16 C 4.634105 11.775249 9.483162 9.649508 9.304068 17 H 3.223850 9.935044 7.480153 8.011404 7.411326 18 C 5.194617 12.483957 10.363347 10.168169 10.051168 19 H 5.451601 12.609043 10.826077 10.011435 10.277905 20 H 5.432758 12.342806 9.946091 10.385455 9.889521 21 H 6.281180 13.539836 11.417520 11.243958 11.128884 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.854707 0.000000 8 Ag 3.000953 2.799445 0.000000 9 Ag 2.846083 4.785328 2.863184 0.000000 10 Ag 4.363010 4.757179 2.825867 2.899409 0.000000 11 N 4.968410 5.077644 4.943192 6.015773 7.637209 12 C 6.092209 5.680303 5.590455 7.053713 8.358856 13 C 5.364680 6.060073 5.791283 6.271006 8.299769 14 C 7.368989 7.080474 6.901926 8.195207 9.622151 15 H 6.113218 5.211421 5.256525 7.123741 8.054769 16 C 6.757512 7.399535 7.071399 7.506869 9.568967 17 H 4.747855 5.922867 5.629375 5.674068 7.944859 18 C 7.658706 7.847353 7.561933 8.397789 10.180026 19 H 8.252299 7.683146 7.540938 9.048772 10.268237 20 H 7.255605 8.203659 7.817011 7.908251 10.179053 21 H 8.718756 8.924592 8.606464 9.382087 11.197008 11 12 13 14 15 11 N 0.000000 12 C 1.359421 0.000000 13 C 1.359479 2.340029 0.000000 14 C 2.422232 1.405312 2.765833 0.000000 15 H 2.083216 1.085913 3.304163 2.176652 0.000000 16 C 2.422156 2.765634 1.405316 2.424916 3.850823 17 H 2.082927 3.303943 1.085951 3.851038 4.161281 18 C 2.812407 2.421544 2.421645 1.407855 3.417837 19 H 3.393152 2.161603 3.850694 1.085541 2.509346 20 H 3.393119 3.850513 2.161595 3.420720 4.935152 21 H 3.898980 3.413506 3.413566 2.172017 4.330684 16 17 18 19 20 16 C 0.000000 17 H 2.177154 0.000000 18 C 1.407824 3.418222 0.000000 19 H 3.420750 4.935339 2.179354 0.000000 20 H 1.085557 2.510067 2.179259 4.339535 0.000000 21 H 2.171974 4.331117 1.086573 2.524493 2.524322 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag10N Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.1403251 0.0521546 0.0476270 Leave Link 202 at Sun Sep 21 05:00:49 2008, MaxMem= 1009254400 cpu: 4.2 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3224.9046256030 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Sep 21 05:01:00 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6667 LenP2D= 27259. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 5 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1754 NPtTot= 722500 NUsed= 734863 NTot= 734895 NSgBfM= 303 303 303 303. Leave Link 302 at Sun Sep 21 05:01:27 2008, MaxMem= 1009254400 cpu: 63.1 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Sep 21 05:01:38 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sun Sep 21 05:01:49 2008, MaxMem= 1009254400 cpu: 2.0 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 734862 words used for storage of precomputed grid. IEnd= 1078660 IEndB= 1078660 NGot=1009254400 MDV=1008285101 LenX=1008285101 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.31010156450 DIIS: error= 2.88D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.31010156450 IErMin= 1 ErrMin= 2.88D-06 ErrMax= 2.88D-06 EMaxC= 1.00D-01 BMatC= 4.18D-10 BMatP= 4.18D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=2.16D-07 MaxDP=7.90D-06 OVMax= 1.17D-05 Cycle 2 Pass 1 IDiag 1: RMSU= 2.16D-07 CP: 1.00D+00 E= -1706.31010156587 Delta-E= -0.000000001372 Rises=F Damp=F DIIS: error= 4.07D-07 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.31010156587 IErMin= 2 ErrMin= 4.07D-07 ErrMax= 4.07D-07 EMaxC= 1.00D-01 BMatC= 6.04D-12 BMatP= 4.18D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.910D-01 0.109D+01 Coeff: -0.910D-01 0.109D+01 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=3.92D-08 MaxDP=9.86D-07 DE=-1.37D-09 OVMax= 1.83D-06 Cycle 3 Pass 1 IDiag 1: RMSU= 3.39D-08 CP: 1.00D+00 1.09D+00 E= -1706.31010156486 Delta-E= 0.000000001013 Rises=F Damp=F DIIS: error= 1.39D-07 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1706.31010156587 IErMin= 3 ErrMin= 1.39D-07 ErrMax= 1.39D-07 EMaxC= 1.00D-01 BMatC= 3.02D-12 BMatP= 6.04D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.491D-01 0.540D+00 0.509D+00 Coeff: -0.491D-01 0.540D+00 0.509D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=2.46D-08 MaxDP=7.56D-07 DE= 1.01D-09 OVMax= 1.97D-06 Cycle 4 Pass 1 IDiag 1: RMSU= 1.79D-08 CP: 1.00D+00 1.10D+00 5.05D-01 E= -1706.31010156631 Delta-E= -0.000000001446 Rises=F Damp=F DIIS: error= 1.09D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.31010156631 IErMin= 4 ErrMin= 1.09D-07 ErrMax= 1.09D-07 EMaxC= 1.00D-01 BMatC= 1.62D-12 BMatP= 3.02D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.127D-01 0.119D+00 0.403D+00 0.491D+00 Coeff: -0.127D-01 0.119D+00 0.403D+00 0.491D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=1.16D-08 MaxDP=4.55D-07 DE=-1.45D-09 OVMax= 1.05D-06 Cycle 5 Pass 1 IDiag 1: RMSU= 5.87D-09 CP: 1.00D+00 1.10D+00 6.21D-01 4.86D-01 E= -1706.31010156484 Delta-E= 0.000000001472 Rises=F Damp=F DIIS: error= 1.33D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin= -1706.31010156631 IErMin= 5 ErrMin= 1.33D-08 ErrMax= 1.33D-08 EMaxC= 1.00D-01 BMatC= 8.12D-14 BMatP= 1.62D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.299D-02 0.199D-01 0.188D+00 0.273D+00 0.522D+00 Coeff: -0.299D-02 0.199D-01 0.188D+00 0.273D+00 0.522D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=2.99D-09 MaxDP=1.40D-07 DE= 1.47D-09 OVMax= 1.66D-07 Cycle 6 Pass 1 IDiag 1: RMSU= 1.65D-09 CP: 1.00D+00 1.10D+00 6.43D-01 5.44D-01 6.36D-01 E= -1706.31010156496 Delta-E= -0.000000000126 Rises=F Damp=F DIIS: error= 6.19D-09 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 4 EnMin= -1706.31010156631 IErMin= 6 ErrMin= 6.19D-09 ErrMax= 6.19D-09 EMaxC= 1.00D-01 BMatC= 1.18D-14 BMatP= 8.12D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.353D-03-0.879D-02 0.465D-01 0.812D-01 0.302D+00 0.579D+00 Coeff: 0.353D-03-0.879D-02 0.465D-01 0.812D-01 0.302D+00 0.579D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=8.37D-10 MaxDP=2.25D-08 DE=-1.26D-10 OVMax= 5.13D-08 SCF Done: E(RB+HF-LYP) = -1706.31010156 A.U. after 6 cycles Convg = 0.8372D-09 -V/T = 3.1695 S**2 = 0.0000 KE= 7.864968915585D+02 PE=-1.015952608472D+04 EE= 4.441814465992D+03 Leave Link 502 at Sun Sep 21 05:06:55 2008, MaxMem= 1009254400 cpu: 1175.6 (Enter /share/apps//g03/l801.exe) Range of M.O.s used for correlation: 1 284 NBasis= 284 NAE= 116 NBE= 116 NFC= 0 NFV= 0 NROrb= 284 NOA= 116 NOB= 116 NVA= 168 NVB= 168 **** Warning!!: The largest alpha MO coefficient is 0.12675730D+02 **** Warning!!: The smallest alpha delta epsilon is 0.62313343D-01 Leave Link 801 at Sun Sep 21 05:07:06 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l1101.exe) Using compressed storage, NAtomX= 21. Will process 22 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6667 LenP2D= 27259. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Sun Sep 21 05:07:40 2008, MaxMem= 1009254400 cpu: 94.8 (Enter /share/apps//g03/l1102.exe) Use density number 0. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sun Sep 21 05:07:51 2008, MaxMem= 1009254400 cpu: 0.5 (Enter /share/apps//g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 21. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 1009254230. G2DrvN: will do 22 centers at a time, making 1 passes doing MaxLOS=2. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Sun Sep 21 05:41:08 2008, MaxMem= 1009254400 cpu: 7921.0 (Enter /share/apps//g03/l1002.exe) Minotr: Closed-shell wavefunction. DoAtom=TTTTTTTTTTTTTTTTTTTTT Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F. MDV= 1009254209 using IRadAn= 1. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 66 IRICut= 66 DoRegI=T DoRafI=T ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. There are 66 degrees of freedom in the 1st order CPHF. 63 vectors were produced by pass 0. AX will form 63 AO Fock derivatives at one time. 63 vectors were produced by pass 1. 63 vectors were produced by pass 2. 63 vectors were produced by pass 3. 63 vectors were produced by pass 4. 59 vectors were produced by pass 5. 32 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 3.27D-15 Conv= 1.00D-12. Inverted reduced A of dimension 415 with in-core refinement. Isotropic polarizability for W= 0.000000 513.79 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Sun Sep 21 06:31:02 2008, MaxMem= 1009254400 cpu: 11857.4 (Enter /share/apps//g03/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 7261 LenP2D= 41147. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Sun Sep 21 06:32:04 2008, MaxMem= 1009254400 cpu: 204.2 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Sep 21 06:32:15 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral second derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sun Sep 21 07:12:28 2008, MaxMem= 1009254400 cpu: 9585.4 (Enter /share/apps//g03/l716.exe) Dipole =-1.37439307D-02-1.33906161D-03-3.96972961D+00 Polarizability= 4.00151438D+02 2.01825741D+01 4.29156556D+02 9.45397595D+00 4.43207704D+01 7.12075624D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000000301 -0.000000147 -0.000000030 2 47 0.000000139 -0.000000526 0.000000066 3 47 0.000000423 0.000000216 -0.000000112 4 47 0.000000490 -0.000000992 0.000000088 5 47 0.000001389 -0.000000277 -0.000000197 6 47 0.000000585 0.000000335 -0.000000165 7 47 0.000000850 -0.000000802 -0.000000013 8 47 -0.000000268 -0.000000547 0.000000147 9 47 -0.000000493 0.000000525 -0.000000006 10 47 -0.000000550 -0.000000483 0.000000187 11 7 -0.000000023 0.000000083 -0.000000015 12 6 -0.000000159 -0.000000318 0.000000095 13 6 -0.000000109 0.000000623 -0.000000090 14 6 -0.000000367 -0.000000192 0.000000097 15 1 -0.000000107 -0.000000744 0.000000150 16 6 -0.000000297 0.000000781 -0.000000080 17 1 0.000000005 0.000000931 -0.000000170 18 6 -0.000000418 0.000000367 0.000000010 19 1 -0.000000463 -0.000000527 0.000000174 20 1 -0.000000346 0.000001219 -0.000000155 21 1 -0.000000585 0.000000476 0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001389 RMS 0.000000458 Leave Link 716 at Sun Sep 21 07:12:39 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000011 RMS 0.000000002 Search for a local minimum. Step number 18 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Trust test= 0.00D+00 RLast= 1.19D-04 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00004 0.00035 0.00044 0.00106 0.00143 Eigenvalues --- 0.00209 0.00246 0.00307 0.00372 0.00437 Eigenvalues --- 0.00532 0.00610 0.00676 0.00828 0.00872 Eigenvalues --- 0.00942 0.01005 0.01052 0.01284 0.01394 Eigenvalues --- 0.01533 0.01555 0.01707 0.01791 0.01836 Eigenvalues --- 0.01929 0.02002 0.02208 0.02243 0.02349 Eigenvalues --- 0.02587 0.02620 0.02726 0.02842 0.02884 Eigenvalues --- 0.03168 0.03171 0.03423 0.10959 0.11534 Eigenvalues --- 0.12352 0.13027 0.13377 0.18965 0.20613 Eigenvalues --- 0.21254 0.29148 0.36403 0.36494 0.36688 Eigenvalues --- 0.36819 0.36878 0.41237 0.41485 0.47917 Eigenvalues --- 0.49631 0.521241000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002508 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.41188 0.00000 0.00000 0.00000 0.00000 5.41188 R2 5.30520 0.00000 0.00000 0.00000 0.00000 5.30520 R3 5.69777 0.00000 0.00000 0.00000 0.00000 5.69777 R4 8.31744 0.00000 0.00000 0.00000 0.00000 8.31744 R5 4.50184 0.00000 0.00000 0.00000 0.00000 4.50184 R6 5.35789 0.00000 0.00000 0.00000 0.00000 5.35789 R7 5.96207 0.00000 0.00000 0.00000 0.00000 5.96207 R8 8.52971 0.00000 0.00000 0.00000 0.00000 8.52971 R9 5.30849 0.00000 0.00000 0.00000 0.00000 5.30849 R10 5.39074 0.00000 0.00000 0.00000 0.00000 5.39074 R11 5.54820 0.00000 0.00000 0.00000 0.00000 5.54820 R12 5.47834 0.00000 0.00000 0.00000 0.00000 5.47834 R13 5.54486 0.00000 0.00000 0.00000 0.00000 5.54486 R14 5.38124 0.00000 0.00000 0.00000 0.00000 5.38124 R15 5.45154 0.00000 0.00000 0.00000 0.00000 5.45154 R16 5.68552 0.00000 0.00000 0.00000 0.00000 5.68552 R17 5.33199 0.00000 0.00000 0.00000 0.00000 5.33199 R18 5.53406 0.00000 0.00000 0.00000 0.00000 5.53406 R19 5.49328 0.00000 0.00000 0.00000 0.00000 5.49328 R20 5.39461 0.00000 0.00000 0.00000 0.00000 5.39461 R21 5.37832 0.00000 0.00000 0.00000 0.00000 5.37832 R22 5.29019 0.00000 0.00000 0.00000 0.00000 5.29018 R23 5.41063 0.00000 0.00000 0.00000 0.00000 5.41063 R24 5.34012 0.00000 0.00000 0.00000 0.00000 5.34011 R25 5.47909 0.00000 0.00000 0.00000 0.00000 5.47909 R26 2.56893 0.00000 0.00000 0.00000 0.00000 2.56893 R27 2.56904 0.00000 0.00000 0.00000 0.00000 2.56904 R28 2.65566 0.00000 0.00000 0.00000 0.00000 2.65566 R29 2.05208 0.00000 0.00000 0.00000 0.00000 2.05208 R30 2.65566 0.00000 0.00000 0.00000 0.00000 2.65566 R31 2.05215 0.00000 0.00000 0.00000 0.00000 2.05215 R32 2.66046 0.00000 0.00000 0.00000 0.00000 2.66046 R33 2.05138 0.00000 0.00000 0.00000 0.00000 2.05138 R34 2.66040 0.00000 0.00000 0.00000 0.00000 2.66040 R35 2.05140 0.00000 0.00000 0.00000 0.00000 2.05140 R36 2.05332 0.00000 0.00000 0.00000 0.00000 2.05332 A1 1.07031 0.00000 0.00000 0.00000 0.00000 1.07031 A2 2.48505 0.00000 0.00000 0.00000 0.00000 2.48505 A3 1.39367 0.00000 0.00000 0.00000 0.00000 1.39367 A4 2.72387 0.00000 0.00000 0.00000 0.00000 2.72387 A5 2.30913 0.00000 0.00000 0.00000 0.00000 2.30913 A6 2.13095 0.00000 0.00000 0.00000 0.00000 2.13095 A7 1.04711 0.00000 0.00000 0.00000 0.00000 1.04711 A8 1.37466 0.00000 0.00000 0.00000 0.00000 1.37466 A9 2.53043 0.00000 0.00000 0.00000 0.00000 2.53043 A10 1.99580 0.00000 0.00000 0.00000 0.00000 1.99580 A11 2.03696 0.00000 0.00000 0.00000 0.00000 2.03696 A12 1.97446 0.00000 0.00000 0.00000 0.00000 1.97446 A13 1.67582 0.00000 0.00000 0.00000 0.00000 1.67582 A14 2.61653 0.00000 0.00000 0.00000 0.00000 2.61653 A15 1.94604 0.00000 0.00000 0.00000 0.00000 1.94604 A16 1.70403 0.00000 0.00000 0.00000 0.00000 1.70403 A17 2.03905 0.00000 0.00000 0.00000 0.00000 2.03905 A18 1.97131 0.00000 0.00000 0.00000 0.00000 1.97131 A19 1.62165 0.00000 0.00000 0.00000 0.00000 1.62165 A20 1.77041 0.00000 0.00000 0.00000 0.00000 1.77041 A21 1.11163 0.00000 0.00000 0.00000 0.00000 1.11163 A22 1.71316 0.00000 0.00000 0.00000 0.00000 1.71316 A23 1.46340 0.00000 0.00000 0.00000 0.00000 1.46340 A24 2.48629 0.00000 0.00000 0.00000 0.00000 2.48629 A25 2.04851 0.00000 0.00000 0.00000 0.00000 2.04851 A26 1.70071 0.00000 0.00000 0.00000 0.00000 1.70071 A27 2.02407 0.00000 0.00000 0.00000 0.00000 2.02407 A28 1.99241 0.00000 0.00000 0.00000 0.00000 1.99241 A29 2.21537 0.00000 0.00000 0.00000 0.00000 2.21537 A30 2.09418 0.00000 0.00000 0.00000 0.00000 2.09418 A31 1.47507 0.00000 0.00000 0.00000 0.00000 1.47507 A32 1.76557 0.00000 0.00000 0.00000 0.00000 1.76557 A33 1.11882 0.00000 0.00000 0.00000 0.00000 1.11882 A34 2.01479 0.00000 0.00000 0.00000 0.00000 2.01479 A35 2.67682 0.00000 0.00000 0.00000 0.00000 2.67682 A36 1.69626 0.00000 0.00000 0.00000 0.00000 1.69626 A37 2.01332 0.00000 0.00000 0.00000 0.00000 2.01332 A38 2.01564 0.00000 0.00000 0.00000 0.00000 2.01564 A39 1.66412 0.00000 0.00000 0.00000 0.00000 1.66412 A40 1.74926 0.00000 0.00000 0.00000 0.00000 1.74926 A41 1.46689 0.00000 0.00000 0.00000 0.00000 1.46689 A42 1.10689 0.00000 0.00000 0.00000 0.00000 1.10689 A43 1.72464 0.00000 0.00000 0.00000 0.00000 1.72464 A44 2.25925 0.00000 0.00000 0.00000 0.00000 2.25925 A45 2.00978 0.00000 0.00000 0.00000 0.00000 2.00978 A46 1.09905 0.00000 0.00000 0.00000 0.00000 1.09905 A47 1.46720 0.00000 0.00000 0.00000 0.00000 1.46720 A48 1.75755 0.00000 0.00000 0.00000 0.00000 1.75755 A49 2.11500 0.00000 0.00000 0.00000 0.00000 2.11500 A50 2.09509 0.00000 0.00000 0.00000 0.00000 2.09509 A51 2.07310 0.00000 0.00000 0.00000 0.00000 2.07310 A52 2.13535 0.00000 0.00000 0.00000 0.00000 2.13535 A53 2.03149 0.00000 0.00000 0.00000 0.00000 2.03149 A54 2.11635 0.00000 0.00000 0.00000 0.00000 2.11635 A55 2.13515 0.00000 0.00000 0.00000 0.00000 2.13515 A56 2.03090 0.00000 0.00000 0.00000 0.00000 2.03090 A57 2.11713 0.00000 0.00000 0.00000 0.00000 2.11713 A58 2.07364 0.00000 0.00000 0.00000 0.00000 2.07364 A59 2.09201 0.00000 0.00000 0.00000 0.00000 2.09201 A60 2.11754 0.00000 0.00000 0.00000 0.00000 2.11754 A61 2.07381 0.00000 0.00000 0.00000 0.00000 2.07381 A62 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A63 2.11740 0.00000 0.00000 0.00000 0.00000 2.11740 A64 2.07533 0.00000 0.00000 0.00000 0.00000 2.07533 A65 2.10394 0.00000 0.00000 0.00000 0.00000 2.10394 A66 2.10392 0.00000 0.00000 0.00000 0.00000 2.10392 D1 0.16154 0.00000 0.00000 0.00000 0.00000 0.16154 D2 1.42783 0.00000 0.00000 0.00000 0.00000 1.42783 D3 2.31118 0.00000 0.00000 0.00000 0.00000 2.31118 D4 -2.70571 0.00000 0.00000 0.00000 0.00000 -2.70571 D5 0.33668 0.00000 0.00000 0.00000 0.00000 0.33668 D6 -0.91650 0.00000 0.00000 0.00000 0.00000 -0.91650 D7 -2.42102 0.00000 0.00000 0.00000 0.00000 -2.42102 D8 2.60900 0.00000 0.00000 0.00000 0.00000 2.60900 D9 -0.99784 0.00000 0.00000 0.00000 0.00000 -0.99784 D10 0.19388 0.00000 0.00000 0.00000 0.00000 0.19388 D11 2.90641 0.00000 0.00000 0.00000 0.00000 2.90641 D12 -2.18506 0.00000 0.00000 0.00000 0.00000 -2.18506 D13 0.43405 0.00000 0.00000 0.00000 0.00000 0.43405 D14 -0.63494 0.00000 0.00000 0.00000 0.00000 -0.63494 D15 -2.88787 0.00000 0.00000 0.00000 0.00000 -2.88787 D16 2.32632 0.00000 0.00000 0.00000 0.00000 2.32632 D17 -3.01851 0.00000 0.00000 0.00005 0.00005 -3.01846 D18 0.12234 0.00000 0.00000 0.00005 0.00005 0.12239 D19 0.49593 0.00000 0.00000 0.00005 0.00005 0.49598 D20 -2.64641 0.00000 0.00000 0.00005 0.00005 -2.64636 D21 -1.32941 0.00000 0.00000 0.00005 0.00005 -1.32936 D22 1.81144 0.00000 0.00000 0.00005 0.00005 1.81149 D23 -2.19542 0.00000 0.00000 0.00005 0.00005 -2.19537 D24 0.94543 0.00000 0.00000 0.00005 0.00005 0.94548 D25 0.29201 0.00000 0.00000 0.00000 0.00000 0.29200 D26 1.49790 0.00000 0.00000 0.00000 0.00000 1.49790 D27 0.01706 0.00000 0.00000 0.00000 0.00000 0.01706 D28 -1.03237 0.00000 0.00000 0.00000 0.00000 -1.03237 D29 0.51278 0.00000 0.00000 0.00000 0.00000 0.51278 D30 -0.50843 0.00000 0.00000 0.00000 0.00000 -0.50843 D31 0.23309 0.00000 0.00000 0.00000 0.00000 0.23309 D32 -1.00239 0.00000 0.00000 0.00000 0.00000 -1.00239 D33 -1.40440 0.00000 0.00000 0.00000 0.00000 -1.40440 D34 -0.51716 0.00000 0.00000 0.00000 0.00000 -0.51716 D35 -0.24617 0.00000 0.00000 0.00000 0.00000 -0.24617 D36 0.64107 0.00000 0.00000 0.00000 0.00000 0.64107 D37 0.36584 0.00000 0.00000 0.00000 0.00000 0.36584 D38 -0.44727 0.00000 0.00000 0.00000 0.00000 -0.44727 D39 -0.32323 0.00000 0.00000 0.00000 0.00000 -0.32323 D40 -1.13634 0.00000 0.00000 0.00000 0.00000 -1.13634 D41 -2.08525 0.00000 0.00000 0.00000 0.00000 -2.08525 D42 -1.36272 0.00000 0.00000 0.00000 0.00000 -1.36272 D43 0.06380 0.00000 0.00000 0.00000 0.00000 0.06380 D44 0.78632 0.00000 0.00000 0.00000 0.00000 0.78632 D45 0.25010 0.00000 0.00000 0.00000 0.00000 0.25010 D46 -0.87071 0.00000 0.00000 0.00000 0.00000 -0.87071 D47 1.30992 0.00000 0.00000 0.00000 0.00000 1.30992 D48 0.18911 0.00000 0.00000 0.00000 0.00000 0.18911 D49 1.27241 0.00000 0.00000 0.00000 0.00000 1.27241 D50 0.21396 0.00000 0.00000 0.00000 0.00000 0.21396 D51 0.26423 0.00000 0.00000 0.00000 0.00000 0.26423 D52 -0.79422 0.00000 0.00000 0.00000 0.00000 -0.79422 D53 -1.00902 0.00000 0.00000 0.00000 0.00000 -1.00902 D54 -0.19426 0.00000 0.00000 0.00000 0.00000 -0.19427 D55 0.05101 0.00000 0.00000 0.00000 0.00000 0.05101 D56 0.86577 0.00000 0.00000 0.00000 0.00000 0.86577 D57 2.34948 0.00000 0.00000 0.00000 0.00000 2.34948 D58 0.58276 0.00000 0.00000 0.00000 0.00000 0.58276 D59 0.58523 0.00000 0.00000 0.00000 0.00000 0.58523 D60 -1.18149 0.00000 0.00000 0.00000 0.00000 -1.18149 D61 -0.25838 0.00000 0.00000 0.00000 0.00000 -0.25838 D62 0.57192 0.00000 0.00000 0.00000 0.00000 0.57192 D63 -1.44262 0.00000 0.00000 0.00000 0.00000 -1.44262 D64 -0.61231 0.00000 0.00000 0.00000 0.00000 -0.61231 D65 -2.03469 0.00000 0.00000 0.00000 0.00000 -2.03469 D66 0.04602 0.00000 0.00000 0.00000 0.00000 0.04602 D67 -1.28423 0.00000 0.00000 0.00000 0.00000 -1.28423 D68 0.79648 0.00000 0.00000 0.00000 0.00000 0.79648 D69 1.78113 0.00000 0.00000 0.00000 0.00000 1.78113 D70 0.60266 0.00000 0.00000 0.00000 0.00000 0.60266 D71 1.12177 0.00000 0.00000 0.00000 0.00000 1.12177 D72 -0.05670 0.00000 0.00000 0.00000 0.00000 -0.05670 D73 0.18555 0.00000 0.00000 0.00000 0.00000 0.18555 D74 1.29542 0.00000 0.00000 0.00000 0.00000 1.29542 D75 -0.87156 0.00000 0.00000 0.00000 0.00000 -0.87156 D76 0.23831 0.00000 0.00000 0.00000 0.00000 0.23831 D77 -1.41001 0.00000 0.00000 0.00000 0.00000 -1.41001 D78 -0.56669 0.00000 0.00000 0.00000 0.00000 -0.56669 D79 -0.23431 0.00000 0.00000 0.00000 0.00000 -0.23431 D80 0.60901 0.00000 0.00000 0.00000 0.00000 0.60901 D81 0.63249 0.00000 0.00000 0.00000 0.00000 0.63249 D82 -0.56655 0.00000 0.00000 0.00000 0.00000 -0.56655 D83 -0.23920 0.00000 0.00000 0.00000 0.00000 -0.23920 D84 -1.43825 0.00000 0.00000 0.00000 0.00000 -1.43825 D85 0.21551 0.00000 0.00000 0.00000 0.00000 0.21551 D86 1.27996 0.00000 0.00000 0.00000 0.00000 1.27996 D87 -0.82306 0.00000 0.00000 0.00000 0.00000 -0.82306 D88 0.24139 0.00000 0.00000 0.00000 0.00000 0.24139 D89 -1.06543 0.00000 0.00000 0.00000 0.00000 -1.06543 D90 -0.34852 0.00000 0.00000 0.00000 0.00000 -0.34852 D91 0.12232 0.00000 0.00000 0.00000 0.00000 0.12232 D92 0.83923 0.00000 0.00000 0.00000 0.00000 0.83923 D93 1.94638 0.00000 0.00000 0.00000 0.00000 1.94638 D94 0.71148 0.00000 0.00000 0.00000 0.00000 0.71148 D95 1.24348 0.00000 0.00000 0.00000 0.00000 1.24348 D96 0.00859 0.00000 0.00000 0.00000 0.00000 0.00859 D97 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D98 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D99 0.00032 0.00000 0.00000 0.00000 0.00000 0.00032 D100 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D102 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D103 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D104 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D105 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D106 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D107 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D108 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D109 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D110 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D111 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D112 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D113 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D114 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D115 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D116 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 D117 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D118 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D119 -3.14119 0.00000 0.00000 0.00000 0.00000 -3.14119 D120 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-5.170882D-13 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 2.8638 -DE/DX = 0.0 ! ! R2 R(1,7) 2.8074 -DE/DX = 0.0 ! ! R3 R(1,8) 3.0151 -DE/DX = 0.0 ! ! R4 R(1,9) 4.4014 -DE/DX = 0.0 ! ! R5 R(1,11) 2.3823 -DE/DX = 0.0 ! ! R6 R(2,3) 2.8353 -DE/DX = 0.0 ! ! R7 R(2,4) 3.155 -DE/DX = 0.0 ! ! R8 R(2,5) 4.5137 -DE/DX = 0.0 ! ! R9 R(2,10) 2.8091 -DE/DX = 0.0 ! ! R10 R(3,5) 2.8527 -DE/DX = 0.0 ! ! R11 R(3,6) 2.936 -DE/DX = 0.0 ! ! R12 R(3,9) 2.899 -DE/DX = 0.0 ! ! R13 R(3,10) 2.9342 -DE/DX = 0.0 ! ! R14 R(4,5) 2.8476 -DE/DX = 0.0 ! ! R15 R(4,7) 2.8848 -DE/DX = 0.0 ! ! R16 R(4,8) 3.0086 -DE/DX = 0.0 ! ! R17 R(4,10) 2.8216 -DE/DX = 0.0 ! ! R18 R(5,6) 2.9285 -DE/DX = 0.0 ! ! R19 R(5,7) 2.9069 -DE/DX = 0.0 ! ! R20 R(6,7) 2.8547 -DE/DX = 0.0 ! ! R21 R(6,9) 2.8461 -DE/DX = 0.0 ! ! R22 R(7,8) 2.7994 -DE/DX = 0.0 ! ! R23 R(8,9) 2.8632 -DE/DX = 0.0 ! ! R24 R(8,10) 2.8259 -DE/DX = 0.0 ! ! R25 R(9,10) 2.8994 -DE/DX = 0.0 ! ! R26 R(11,12) 1.3594 -DE/DX = 0.0 ! ! R27 R(11,13) 1.3595 -DE/DX = 0.0 ! ! R28 R(12,14) 1.4053 -DE/DX = 0.0 ! ! R29 R(12,15) 1.0859 -DE/DX = 0.0 ! ! R30 R(13,16) 1.4053 -DE/DX = 0.0 ! ! R31 R(13,17) 1.086 -DE/DX = 0.0 ! ! R32 R(14,18) 1.4079 -DE/DX = 0.0 ! ! R33 R(14,19) 1.0855 -DE/DX = 0.0 ! ! R34 R(16,18) 1.4078 -DE/DX = 0.0 ! ! R35 R(16,20) 1.0856 -DE/DX = 0.0 ! ! R36 R(18,21) 1.0866 -DE/DX = 0.0 ! ! A1 A(6,1,8) 61.3243 -DE/DX = 0.0 ! ! A2 A(6,1,11) 142.383 -DE/DX = 0.0 ! ! A3 A(7,1,9) 79.8516 -DE/DX = 0.0 ! ! A4 A(7,1,11) 156.0663 -DE/DX = 0.0 ! ! A5 A(8,1,11) 132.3031 -DE/DX = 0.0 ! ! A6 A(9,1,11) 122.0943 -DE/DX = 0.0 ! ! A7 A(3,2,4) 59.9948 -DE/DX = 0.0 ! ! A8 A(5,2,10) 78.7621 -DE/DX = 0.0 ! ! A9 A(2,3,6) 144.9827 -DE/DX = 0.0 ! ! A10 A(2,3,9) 114.351 -DE/DX = 0.0 ! ! A11 A(5,3,9) 116.7095 -DE/DX = 0.0 ! ! A12 A(5,3,10) 113.1284 -DE/DX = 0.0 ! ! A13 A(6,3,10) 96.0176 -DE/DX = 0.0 ! ! A14 A(2,4,7) 149.9161 -DE/DX = 0.0 ! ! A15 A(2,4,8) 111.4999 -DE/DX = 0.0 ! ! A16 A(5,4,8) 97.6338 -DE/DX = 0.0 ! ! A17 A(5,4,10) 116.8288 -DE/DX = 0.0 ! ! A18 A(7,4,10) 112.9478 -DE/DX = 0.0 ! ! A19 A(2,5,6) 92.9136 -DE/DX = 0.0 ! ! A20 A(2,5,7) 101.4368 -DE/DX = 0.0 ! ! A21 A(3,5,4) 63.6916 -DE/DX = 0.0 ! ! A22 A(3,5,7) 98.1566 -DE/DX = 0.0 ! ! A23 A(4,5,6) 83.8466 -DE/DX = 0.0 ! ! A24 A(1,6,3) 142.454 -DE/DX = 0.0 ! ! A25 A(1,6,5) 117.3711 -DE/DX = 0.0 ! ! A26 A(3,6,7) 97.4433 -DE/DX = 0.0 ! ! A27 A(5,6,9) 115.9704 -DE/DX = 0.0 ! ! A28 A(7,6,9) 114.1567 -DE/DX = 0.0 ! ! A29 A(1,7,4) 126.9313 -DE/DX = 0.0 ! ! A30 A(1,7,5) 119.9875 -DE/DX = 0.0 ! ! A31 A(4,7,6) 84.5152 -DE/DX = 0.0 ! ! A32 A(5,7,8) 101.16 -DE/DX = 0.0 ! ! A33 A(6,7,8) 64.1038 -DE/DX = 0.0 ! ! A34 A(1,8,4) 115.4387 -DE/DX = 0.0 ! ! A35 A(1,8,10) 153.3707 -DE/DX = 0.0 ! ! A36 A(4,8,9) 97.1885 -DE/DX = 0.0 ! ! A37 A(7,8,9) 115.3546 -DE/DX = 0.0 ! ! A38 A(7,8,10) 115.4876 -DE/DX = 0.0 ! ! A39 A(1,9,3) 95.3471 -DE/DX = 0.0 ! ! A40 A(1,9,10) 100.2253 -DE/DX = 0.0 ! ! A41 A(3,9,8) 84.0464 -DE/DX = 0.0 ! ! A42 A(6,9,8) 63.4203 -DE/DX = 0.0 ! ! A43 A(6,9,10) 98.8148 -DE/DX = 0.0 ! ! A44 A(2,10,8) 129.4456 -DE/DX = 0.0 ! ! A45 A(2,10,9) 115.1522 -DE/DX = 0.0 ! ! A46 A(3,10,4) 62.9708 -DE/DX = 0.0 ! ! A47 A(3,10,8) 84.0644 -DE/DX = 0.0 ! ! A48 A(4,10,9) 100.7001 -DE/DX = 0.0 ! ! A49 A(1,11,12) 121.1804 -DE/DX = 0.0 ! ! A50 A(1,11,13) 120.0397 -DE/DX = 0.0 ! ! A51 A(12,11,13) 118.7799 -DE/DX = 0.0 ! ! A52 A(11,12,14) 122.3464 -DE/DX = 0.0 ! ! A53 A(11,12,15) 116.3958 -DE/DX = 0.0 ! ! A54 A(14,12,15) 121.2579 -DE/DX = 0.0 ! ! A55 A(11,13,16) 122.3352 -DE/DX = 0.0 ! ! A56 A(11,13,17) 116.3622 -DE/DX = 0.0 ! ! A57 A(16,13,17) 121.3026 -DE/DX = 0.0 ! ! A58 A(12,14,18) 118.8106 -DE/DX = 0.0 ! ! A59 A(12,14,19) 119.8635 -DE/DX = 0.0 ! ! A60 A(18,14,19) 121.3259 -DE/DX = 0.0 ! ! A61 A(13,16,18) 118.8205 -DE/DX = 0.0 ! ! A62 A(13,16,20) 119.8613 -DE/DX = 0.0 ! ! A63 A(18,16,20) 121.3182 -DE/DX = 0.0 ! ! A64 A(14,18,16) 118.9075 -DE/DX = 0.0 ! ! A65 A(14,18,21) 120.547 -DE/DX = 0.0 ! ! A66 A(16,18,21) 120.5455 -DE/DX = 0.0 ! ! D1 D(8,1,6,3) 9.2555 -DE/DX = 0.0 ! ! D2 D(8,1,6,5) 81.8087 -DE/DX = 0.0 ! ! D3 D(11,1,6,3) 132.4209 -DE/DX = 0.0 ! ! D4 D(11,1,6,5) -155.0259 -DE/DX = 0.0 ! ! D5 D(9,1,7,4) 19.2901 -DE/DX = 0.0 ! ! D6 D(9,1,7,5) -52.5113 -DE/DX = 0.0 ! ! D7 D(11,1,7,4) -138.7141 -DE/DX = 0.0 ! ! D8 D(11,1,7,5) 149.4845 -DE/DX = 0.0 ! ! D9 D(6,1,8,4) -57.1721 -DE/DX = 0.0 ! ! D10 D(6,1,8,10) 11.1083 -DE/DX = 0.0 ! ! D11 D(11,1,8,4) 166.5251 -DE/DX = 0.0 ! ! D12 D(11,1,8,10) -125.1945 -DE/DX = 0.0 ! ! D13 D(7,1,9,3) 24.8691 -DE/DX = 0.0 ! ! D14 D(7,1,9,10) -36.3794 -DE/DX = 0.0 ! ! D15 D(11,1,9,3) -165.4629 -DE/DX = 0.0 ! ! D16 D(11,1,9,10) 133.2885 -DE/DX = 0.0 ! ! D17 D(6,1,11,12) -172.9478 -DE/DX = 0.0 ! ! D18 D(6,1,11,13) 7.0097 -DE/DX = 0.0 ! ! D19 D(7,1,11,12) 28.4145 -DE/DX = 0.0 ! ! D20 D(7,1,11,13) -151.628 -DE/DX = 0.0 ! ! D21 D(8,1,11,12) -76.1698 -DE/DX = 0.0 ! ! D22 D(8,1,11,13) 103.7877 -DE/DX = 0.0 ! ! D23 D(9,1,11,12) -125.7884 -DE/DX = 0.0 ! ! D24 D(9,1,11,13) 54.1692 -DE/DX = 0.0 ! ! D25 D(4,2,3,6) 16.7307 -DE/DX = 0.0 ! ! D26 D(4,2,3,9) 85.8236 -DE/DX = 0.0 ! ! D27 D(3,2,4,7) 0.9775 -DE/DX = 0.0 ! ! D28 D(3,2,4,8) -59.1507 -DE/DX = 0.0 ! ! D29 D(10,2,5,6) 29.3799 -DE/DX = 0.0 ! ! D30 D(10,2,5,7) -29.1311 -DE/DX = 0.0 ! ! D31 D(5,2,10,8) 13.3551 -DE/DX = 0.0 ! ! D32 D(5,2,10,9) -57.4327 -DE/DX = 0.0 ! ! D33 D(9,3,5,4) -80.4664 -DE/DX = 0.0 ! ! D34 D(9,3,5,7) -29.6312 -DE/DX = 0.0 ! ! D35 D(10,3,5,4) -14.1046 -DE/DX = 0.0 ! ! D36 D(10,3,5,7) 36.7306 -DE/DX = 0.0 ! ! D37 D(2,3,6,1) 20.9609 -DE/DX = 0.0 ! ! D38 D(2,3,6,7) -25.627 -DE/DX = 0.0 ! ! D39 D(10,3,6,1) -18.5197 -DE/DX = 0.0 ! ! D40 D(10,3,6,7) -65.1076 -DE/DX = 0.0 ! ! D41 D(2,3,9,1) -119.4758 -DE/DX = 0.0 ! ! D42 D(2,3,9,8) -78.0782 -DE/DX = 0.0 ! ! D43 D(5,3,9,1) 3.6553 -DE/DX = 0.0 ! ! D44 D(5,3,9,8) 45.0529 -DE/DX = 0.0 ! ! D45 D(5,3,10,4) 14.3298 -DE/DX = 0.0 ! ! D46 D(5,3,10,8) -49.8878 -DE/DX = 0.0 ! ! D47 D(6,3,10,4) 75.0527 -DE/DX = 0.0 ! ! D48 D(6,3,10,8) 10.8351 -DE/DX = 0.0 ! ! D49 D(8,4,5,3) 72.9037 -DE/DX = 0.0 ! ! D50 D(8,4,5,6) 12.2592 -DE/DX = 0.0 ! ! D51 D(10,4,5,3) 15.1393 -DE/DX = 0.0 ! ! D52 D(10,4,5,6) -45.5053 -DE/DX = 0.0 ! ! D53 D(2,4,7,1) -57.8128 -DE/DX = 0.0 ! ! D54 D(2,4,7,6) -11.1306 -DE/DX = 0.0 ! ! D55 D(10,4,7,1) 2.9227 -DE/DX = 0.0 ! ! D56 D(10,4,7,6) 49.6049 -DE/DX = 0.0 ! ! D57 D(2,4,8,1) 134.6153 -DE/DX = 0.0 ! ! D58 D(2,4,8,9) 33.3894 -DE/DX = 0.0 ! ! D59 D(5,4,8,1) 33.5312 -DE/DX = 0.0 ! ! D60 D(5,4,8,9) -67.6947 -DE/DX = 0.0 ! ! D61 D(5,4,10,3) -14.8042 -DE/DX = 0.0 ! ! D62 D(5,4,10,9) 32.7688 -DE/DX = 0.0 ! ! D63 D(7,4,10,3) -82.6561 -DE/DX = 0.0 ! ! D64 D(7,4,10,9) -35.083 -DE/DX = 0.0 ! ! D65 D(2,5,6,1) -116.5791 -DE/DX = 0.0 ! ! D66 D(2,5,6,9) 2.6367 -DE/DX = 0.0 ! ! D67 D(4,5,6,1) -73.5807 -DE/DX = 0.0 ! ! D68 D(4,5,6,9) 45.635 -DE/DX = 0.0 ! ! D69 D(2,5,7,1) 102.0513 -DE/DX = 0.0 ! ! D70 D(2,5,7,8) 34.5298 -DE/DX = 0.0 ! ! D71 D(3,5,7,1) 64.2725 -DE/DX = 0.0 ! ! D72 D(3,5,7,8) -3.2489 -DE/DX = 0.0 ! ! D73 D(3,6,7,4) 10.631 -DE/DX = 0.0 ! ! D74 D(3,6,7,8) 74.2222 -DE/DX = 0.0 ! ! D75 D(9,6,7,4) -49.9369 -DE/DX = 0.0 ! ! D76 D(9,6,7,8) 13.6544 -DE/DX = 0.0 ! ! D77 D(5,6,9,8) -80.7877 -DE/DX = 0.0 ! ! D78 D(5,6,9,10) -32.4688 -DE/DX = 0.0 ! ! D79 D(7,6,9,8) -13.4249 -DE/DX = 0.0 ! ! D80 D(7,6,9,10) 34.894 -DE/DX = 0.0 ! ! D81 D(5,7,8,9) 36.2393 -DE/DX = 0.0 ! ! D82 D(5,7,8,10) -32.4608 -DE/DX = 0.0 ! ! D83 D(6,7,8,9) -13.7053 -DE/DX = 0.0 ! ! D84 D(6,7,8,10) -82.4054 -DE/DX = 0.0 ! ! D85 D(4,8,9,3) 12.3476 -DE/DX = 0.0 ! ! D86 D(4,8,9,6) 73.3361 -DE/DX = 0.0 ! ! D87 D(7,8,9,3) -47.1581 -DE/DX = 0.0 ! ! D88 D(7,8,9,6) 13.8304 -DE/DX = 0.0 ! ! D89 D(1,8,10,2) -61.0448 -DE/DX = 0.0 ! ! D90 D(1,8,10,3) -19.9689 -DE/DX = 0.0 ! ! D91 D(7,8,10,2) 7.0085 -DE/DX = 0.0 ! ! D92 D(7,8,10,3) 48.0844 -DE/DX = 0.0 ! ! D93 D(1,9,10,2) 111.5194 -DE/DX = 0.0 ! ! D94 D(1,9,10,4) 40.765 -DE/DX = 0.0 ! ! D95 D(6,9,10,2) 71.2464 -DE/DX = 0.0 ! ! D96 D(6,9,10,4) 0.492 -DE/DX = 0.0 ! ! D97 D(1,11,12,14) 179.9762 -DE/DX = 0.0 ! ! D98 D(1,11,12,15) -0.0084 -DE/DX = 0.0 ! ! D99 D(13,11,12,14) 0.0182 -DE/DX = 0.0 ! ! D100 D(13,11,12,15) -179.9665 -DE/DX = 0.0 ! ! D101 D(1,11,13,16) -179.975 -DE/DX = 0.0 ! ! D102 D(1,11,13,17) 0.016 -DE/DX = 0.0 ! ! D103 D(12,11,13,16) -0.0165 -DE/DX = 0.0 ! ! D104 D(12,11,13,17) 179.9746 -DE/DX = 0.0 ! ! D105 D(11,12,14,18) -0.007 -DE/DX = 0.0 ! ! D106 D(11,12,14,19) -179.9828 -DE/DX = 0.0 ! ! D107 D(15,12,14,18) 179.9769 -DE/DX = 0.0 ! ! D108 D(15,12,14,19) 0.0011 -DE/DX = 0.0 ! ! D109 D(11,13,16,18) 0.0036 -DE/DX = 0.0 ! ! D110 D(11,13,16,20) 179.9883 -DE/DX = 0.0 ! ! D111 D(17,13,16,18) -179.987 -DE/DX = 0.0 ! ! D112 D(17,13,16,20) -0.0023 -DE/DX = 0.0 ! ! D113 D(12,14,18,16) -0.0061 -DE/DX = 0.0 ! ! D114 D(12,14,18,21) -179.9936 -DE/DX = 0.0 ! ! D115 D(19,14,18,16) 179.9693 -DE/DX = 0.0 ! ! D116 D(19,14,18,21) -0.0182 -DE/DX = 0.0 ! ! D117 D(13,16,18,14) 0.0077 -DE/DX = 0.0 ! ! D118 D(13,16,18,21) 179.9952 -DE/DX = 0.0 ! ! D119 D(20,16,18,14) -179.9767 -DE/DX = 0.0 ! ! D120 D(20,16,18,21) 0.0107 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 2 0.399 Angstoms. Leave Link 103 at Sun Sep 21 07:12:50 2008, MaxMem= 1009254400 cpu: 2.2 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -0.304404 -0.687515 0.005223 2 47 0 0.076095 1.015992 7.355299 3 47 0 1.499263 -0.065513 5.154457 4 47 0 -1.493747 -0.269919 4.939517 5 47 0 0.193832 -2.533587 4.569559 6 47 0 1.297891 -0.955115 2.363749 7 47 0 -1.481595 -1.605848 2.382683 8 47 0 -0.865384 1.124725 2.348747 9 47 0 1.859064 1.774280 2.943125 10 47 0 -0.258442 2.265673 4.861790 11 7 0 -0.160559 -0.280895 -2.337681 12 6 0 -1.277903 -0.099378 -3.090424 13 6 0 1.054204 -0.225990 -2.945562 14 6 0 -1.221562 0.142433 -4.473629 15 1 0 -2.227167 -0.150520 -2.565554 16 6 0 1.195147 0.011265 -4.323517 17 1 0 1.919979 -0.375908 -2.307402 18 6 0 0.037110 0.198783 -5.101821 19 1 0 -2.139656 0.281920 -5.035808 20 1 0 2.185194 0.047090 -4.767315 21 1 0 0.113525 0.384153 -6.169734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 7.554492 0.000000 3 Ag 5.491331 2.835272 0.000000 4 Ag 5.092758 3.154993 3.007672 0.000000 5 Ag 4.948675 4.513727 2.852656 2.847628 0.000000 6 Ag 2.863845 5.503964 2.935982 3.859704 2.928500 7 Ag 2.807389 5.833297 4.352111 2.884831 2.906919 8 Ag 3.015131 5.095466 3.857489 3.008648 4.408763 9 Ag 4.401397 4.818845 2.899014 4.405187 4.896530 10 Ag 5.684160 2.809129 2.934213 2.821569 4.829374 11 N 2.382274 9.782218 7.676817 7.398318 7.273938 12 C 3.297974 10.592002 8.700106 8.034651 8.171090 13 C 3.281151 10.421467 8.113824 8.286643 7.908368 14 C 4.646515 11.931914 10.007305 9.426104 9.536439 15 H 3.254884 10.251298 8.572752 7.541767 7.902536 16 C 4.634105 11.775249 9.483162 9.649508 9.304068 17 H 3.223850 9.935044 7.480153 8.011404 7.411326 18 C 5.194617 12.483957 10.363347 10.168169 10.051168 19 H 5.451601 12.609043 10.826077 10.011435 10.277905 20 H 5.432758 12.342806 9.946091 10.385455 9.889521 21 H 6.281180 13.539836 11.417520 11.243958 11.128884 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.854707 0.000000 8 Ag 3.000953 2.799445 0.000000 9 Ag 2.846083 4.785328 2.863184 0.000000 10 Ag 4.363010 4.757179 2.825867 2.899409 0.000000 11 N 4.968410 5.077644 4.943192 6.015773 7.637209 12 C 6.092209 5.680303 5.590455 7.053713 8.358856 13 C 5.364680 6.060073 5.791283 6.271006 8.299769 14 C 7.368989 7.080474 6.901926 8.195207 9.622151 15 H 6.113218 5.211421 5.256525 7.123741 8.054769 16 C 6.757512 7.399535 7.071399 7.506869 9.568967 17 H 4.747855 5.922867 5.629375 5.674068 7.944859 18 C 7.658706 7.847353 7.561933 8.397789 10.180026 19 H 8.252299 7.683146 7.540938 9.048772 10.268237 20 H 7.255605 8.203659 7.817011 7.908251 10.179053 21 H 8.718756 8.924592 8.606464 9.382087 11.197008 11 12 13 14 15 11 N 0.000000 12 C 1.359421 0.000000 13 C 1.359479 2.340029 0.000000 14 C 2.422232 1.405312 2.765833 0.000000 15 H 2.083216 1.085913 3.304163 2.176652 0.000000 16 C 2.422156 2.765634 1.405316 2.424916 3.850823 17 H 2.082927 3.303943 1.085951 3.851038 4.161281 18 C 2.812407 2.421544 2.421645 1.407855 3.417837 19 H 3.393152 2.161603 3.850694 1.085541 2.509346 20 H 3.393119 3.850513 2.161595 3.420720 4.935152 21 H 3.898980 3.413506 3.413566 2.172017 4.330684 16 17 18 19 20 16 C 0.000000 17 H 2.177154 0.000000 18 C 1.407824 3.418222 0.000000 19 H 3.420750 4.935339 2.179354 0.000000 20 H 1.085557 2.510067 2.179259 4.339535 0.000000 21 H 2.171974 4.331117 1.086573 2.524493 2.524322 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag10N Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.1403251 0.0521546 0.0476270 Leave Link 202 at Sun Sep 21 07:13:01 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.39001 -10.27222 -10.27190 -10.25520 -10.24618 Alpha occ. eigenvalues -- -10.24606 -3.60093 -3.60055 -3.59783 -3.59747 Alpha occ. eigenvalues -- -3.59707 -3.59658 -3.59633 -3.59507 -3.58757 Alpha occ. eigenvalues -- -3.57648 -2.24061 -2.24028 -2.23967 -2.23917 Alpha occ. eigenvalues -- -2.23878 -2.23828 -2.23785 -2.23719 -2.23663 Alpha occ. eigenvalues -- -2.23614 -2.23566 -2.23558 -2.23511 -2.23504 Alpha occ. eigenvalues -- -2.23485 -2.23470 -2.23464 -2.23442 -2.23416 Alpha occ. eigenvalues -- -2.23394 -2.23354 -2.23335 -2.23294 -2.23235 Alpha occ. eigenvalues -- -2.22587 -2.22573 -2.22516 -2.21630 -2.21400 Alpha occ. eigenvalues -- -2.21317 -0.99274 -0.84601 -0.80709 -0.67432 Alpha occ. eigenvalues -- -0.66951 -0.57067 -0.52347 -0.51099 -0.47495 Alpha occ. eigenvalues -- -0.45146 -0.43932 -0.40772 -0.36971 -0.36452 Alpha occ. eigenvalues -- -0.36250 -0.36095 -0.35830 -0.35765 -0.35648 Alpha occ. eigenvalues -- -0.35491 -0.35381 -0.35261 -0.35234 -0.35061 Alpha occ. eigenvalues -- -0.34839 -0.34464 -0.34289 -0.34071 -0.33859 Alpha occ. eigenvalues -- -0.33737 -0.33381 -0.33283 -0.33062 -0.32943 Alpha occ. eigenvalues -- -0.32639 -0.32574 -0.32151 -0.31958 -0.31935 Alpha occ. eigenvalues -- -0.31742 -0.31669 -0.31509 -0.31350 -0.31132 Alpha occ. eigenvalues -- -0.30889 -0.30741 -0.30667 -0.30559 -0.30525 Alpha occ. eigenvalues -- -0.30415 -0.30339 -0.30247 -0.30177 -0.30122 Alpha occ. eigenvalues -- -0.29950 -0.29891 -0.29865 -0.29675 -0.29655 Alpha occ. eigenvalues -- -0.29472 -0.29325 -0.29177 -0.28983 -0.28751 Alpha occ. eigenvalues -- -0.28404 -0.27536 -0.22019 -0.19749 -0.17601 Alpha occ. eigenvalues -- -0.14588 Alpha virt. eigenvalues -- -0.08357 -0.07673 -0.07467 -0.07139 -0.06916 Alpha virt. eigenvalues -- -0.05686 -0.04115 -0.03757 -0.00885 -0.00874 Alpha virt. eigenvalues -- -0.00435 0.00283 0.00550 0.00944 0.01523 Alpha virt. eigenvalues -- 0.02597 0.03089 0.03381 0.03696 0.03991 Alpha virt. eigenvalues -- 0.04278 0.04547 0.05010 0.05901 0.05983 Alpha virt. eigenvalues -- 0.06139 0.06374 0.06720 0.07222 0.07541 Alpha virt. eigenvalues -- 0.07790 0.07909 0.08347 0.08492 0.08883 Alpha virt. eigenvalues -- 0.09126 0.09341 0.09566 0.09689 0.09773 Alpha virt. eigenvalues -- 0.10532 0.10705 0.11109 0.11559 0.11754 Alpha virt. eigenvalues -- 0.11985 0.12195 0.12483 0.13394 0.13746 Alpha virt. eigenvalues -- 0.14388 0.14898 0.15482 0.16256 0.16666 Alpha virt. eigenvalues -- 0.17489 0.19676 0.20945 0.21143 0.21452 Alpha virt. eigenvalues -- 0.22105 0.23521 0.23651 0.23752 0.25437 Alpha virt. eigenvalues -- 0.26302 0.26713 0.27218 0.27410 0.28051 Alpha virt. eigenvalues -- 0.28511 0.28783 0.29058 0.29669 0.30701 Alpha virt. eigenvalues -- 0.32750 0.32843 0.34743 0.34973 0.35718 Alpha virt. eigenvalues -- 0.36342 0.36498 0.38094 0.38816 0.39571 Alpha virt. eigenvalues -- 0.41413 0.42717 0.43898 0.46793 0.47638 Alpha virt. eigenvalues -- 0.53266 0.54423 0.54828 0.55004 0.55515 Alpha virt. eigenvalues -- 0.57962 0.58512 0.59288 0.60090 0.60747 Alpha virt. eigenvalues -- 0.61366 0.61855 0.62361 0.62676 0.64195 Alpha virt. eigenvalues -- 0.64877 0.65826 0.66993 0.67625 0.68085 Alpha virt. eigenvalues -- 0.69478 0.70016 0.70433 0.71144 0.72121 Alpha virt. eigenvalues -- 0.73148 0.73706 0.75069 0.76681 0.77608 Alpha virt. eigenvalues -- 0.78769 0.79294 0.80994 0.81723 0.83892 Alpha virt. eigenvalues -- 0.84332 0.86710 0.87194 0.87442 0.89189 Alpha virt. eigenvalues -- 0.91390 0.93232 0.95955 0.96241 0.98372 Alpha virt. eigenvalues -- 0.99380 1.00341 1.01778 1.02757 1.03265 Alpha virt. eigenvalues -- 1.05733 1.06261 1.06347 1.07389 1.07721 Alpha virt. eigenvalues -- 1.08414 1.09980 1.10799 1.11252 1.12112 Alpha virt. eigenvalues -- 1.13476 1.14790 1.17374 1.19585 1.20531 Alpha virt. eigenvalues -- 1.37341 1.45109 1.46093 1.60973 1.65427 Alpha virt. eigenvalues -- 1.67537 1.78634 1.86834 2.49587 2.51127 Alpha virt. eigenvalues -- 3.03298 3.78461 5.22286 Molecular Orbital Coefficients 112 113 114 115 116 O O O O O EIGENVALUES -- -0.27536 -0.22019 -0.19749 -0.17601 -0.14588 1 1 Ag 1S 0.00063 -0.00050 -0.00071 -0.00098 0.00684 2 2S -0.18969 -0.20344 -0.07279 -0.08779 0.28296 3 3S -0.11409 -0.04619 -0.00865 -0.01196 0.06757 4 4PX 0.00057 -0.00368 0.00635 -0.02053 -0.00235 5 4PY 0.00464 -0.00522 0.01249 0.00176 0.01525 6 4PZ -0.03154 0.04753 0.01740 0.01593 -0.03884 7 5PX 0.00527 0.00500 -0.01263 0.04362 0.00759 8 5PY 0.00105 0.00789 -0.02623 -0.00555 -0.03185 9 5PZ 0.02840 -0.05902 -0.02139 -0.01946 0.04732 10 6PX -0.01439 0.00372 -0.00298 -0.00807 -0.03536 11 6PY 0.00752 -0.00250 -0.00295 0.00506 0.01036 12 6PZ -0.02005 -0.00160 0.00792 0.00452 -0.03027 13 7D 0 0.62319 -0.02180 -0.04531 -0.01137 0.05922 14 7D+1 -0.08725 -0.00603 0.03132 -0.06078 -0.01566 15 7D-1 -0.22972 0.00547 0.06896 0.01491 0.00802 16 7D+2 -0.01490 0.01027 0.00415 -0.00023 -0.01800 17 7D-2 0.03063 -0.00765 0.00957 -0.00521 -0.00187 18 8D 0 0.17655 -0.00868 -0.01512 -0.00468 0.02167 19 8D+1 -0.02390 -0.00164 0.00969 -0.01840 -0.00484 20 8D-1 -0.06391 0.00261 0.02130 0.00499 0.00090 21 8D+2 -0.00422 0.00209 0.00064 -0.00032 -0.00274 22 8D-2 0.00786 -0.00164 0.00194 -0.00107 -0.00116 23 2 Ag 1S -0.00014 0.00042 0.00127 -0.00113 0.01028 24 2S 0.00914 0.25914 0.10266 -0.09789 0.37004 25 3S 0.01259 0.08569 0.03843 -0.02713 0.20710 26 4PX 0.00079 -0.00115 0.00337 -0.01530 -0.00944 27 4PY 0.00086 -0.00070 0.01450 0.00882 -0.00436 28 4PZ 0.00203 0.03257 0.00551 -0.00847 0.00388 29 5PX -0.00172 0.00137 -0.00769 0.03268 0.01695 30 5PY -0.00188 0.00191 -0.02782 -0.01830 0.00840 31 5PZ -0.00477 -0.03623 -0.00233 0.00622 0.02308 32 6PX 0.00612 0.00002 0.00078 -0.00738 0.00497 33 6PY -0.00242 -0.00047 -0.00538 0.00119 0.00524 34 6PZ -0.00170 -0.00139 0.00576 -0.00682 0.02076 35 7D 0 -0.02157 -0.06489 0.01924 0.01611 0.00700 36 7D+1 -0.02189 0.00729 -0.01726 0.05516 0.02466 37 7D-1 -0.01634 0.01494 -0.06192 -0.03225 0.01344 38 7D+2 0.00273 -0.00569 0.01754 0.00487 -0.00104 39 7D-2 0.01150 0.01248 0.00724 0.00640 0.01571 40 8D 0 -0.00564 -0.01748 0.00703 0.00362 0.00673 41 8D+1 -0.00589 0.00077 -0.00509 0.01720 0.00575 42 8D-1 -0.00452 0.00375 -0.01865 -0.00995 0.00313 43 8D+2 0.00070 -0.00142 0.00449 0.00116 0.00005 44 8D-2 0.00315 0.00292 0.00166 0.00197 0.00290 45 3 Ag 1S -0.00037 0.00002 0.00083 0.00493 0.00334 46 2S 0.00567 0.17590 0.06372 0.23128 0.08866 47 3S -0.00064 -0.04639 0.01400 0.04180 0.08065 48 4PX 0.00250 0.01730 0.02413 -0.02639 -0.00251 49 4PY 0.00119 -0.02971 0.04291 0.02488 -0.01692 50 4PZ -0.00125 -0.02364 -0.02555 0.03671 -0.04458 51 5PX -0.00311 -0.01122 -0.03795 0.05598 0.00529 52 5PY -0.00245 0.04061 -0.06859 -0.04387 0.03178 53 5PZ 0.00288 0.04654 0.04162 -0.05816 0.08108 54 6PX 0.01324 0.02281 0.01086 0.02379 0.02804 55 6PY -0.00694 -0.00006 0.01277 -0.00416 -0.01817 56 6PZ -0.01898 0.01627 -0.01081 0.01690 -0.03073 57 7D 0 0.01344 0.03207 0.06481 -0.04915 -0.04733 58 7D+1 -0.01626 0.07405 0.00086 0.01749 0.05542 59 7D-1 -0.03042 0.01287 -0.09935 -0.00011 -0.05298 60 7D+2 0.00213 -0.00520 -0.02703 0.06357 -0.00102 61 7D-2 -0.00217 0.08221 -0.06319 -0.05799 0.03404 62 8D 0 0.00408 0.01026 0.02087 -0.01671 -0.01297 63 8D+1 -0.00421 0.02119 0.00100 0.00347 0.01905 64 8D-1 -0.00813 0.00477 -0.03172 0.00048 -0.01682 65 8D+2 0.00038 -0.00281 -0.00896 0.01906 -0.00005 66 8D-2 -0.00041 0.02674 -0.02101 -0.01904 0.00999 67 4 Ag 1S -0.00024 0.00022 0.00178 -0.00434 -0.00393 68 2S 0.00558 0.08921 0.19498 -0.19445 -0.16667 69 3S -0.00932 -0.00254 -0.00276 -0.06338 -0.04445 70 4PX -0.00245 -0.01866 -0.01117 -0.02101 -0.01079 71 4PY -0.00145 -0.03290 0.03916 0.03009 -0.01768 72 4PZ -0.00026 -0.03438 -0.00752 -0.01396 -0.04199 73 5PX 0.00122 0.02466 0.00357 0.04565 0.02944 74 5PY 0.00145 0.04513 -0.06470 -0.04778 0.03095 75 5PZ -0.00259 0.05758 0.02453 0.02198 0.06707 76 6PX 0.00524 -0.01079 -0.02657 0.02024 0.02188 77 6PY 0.00023 0.00781 -0.00776 0.00043 -0.00500 78 6PZ 0.01497 0.00741 0.00587 -0.01212 0.00692 79 7D 0 -0.00123 0.08727 0.02126 0.06965 -0.03037 80 7D+1 0.01845 -0.06101 -0.03833 0.02671 -0.04053 81 7D-1 0.02166 0.01101 -0.07655 -0.00356 -0.04536 82 7D+2 0.00206 -0.00749 0.00381 -0.06285 -0.03860 83 7D-2 0.02490 -0.08716 0.08370 0.05373 -0.02190 84 8D 0 0.00098 0.02813 0.00522 0.02230 -0.00577 85 8D+1 0.00498 -0.02008 -0.01112 0.00884 -0.01352 86 8D-1 0.00572 0.00467 -0.02380 -0.00193 -0.01344 87 8D+2 0.00013 -0.00245 -0.00145 -0.01931 -0.01117 88 8D-2 0.00670 -0.02876 0.02820 0.01788 -0.00758 89 5 Ag 1S -0.00014 -0.00026 0.00514 0.00463 -0.00390 90 2S 0.00929 -0.06250 0.31630 0.18999 -0.15080 91 3S 0.01904 -0.02093 0.10839 0.08290 -0.05817 92 4PX -0.00122 -0.00704 0.01418 -0.03535 -0.02101 93 4PY -0.00145 -0.00664 -0.01522 -0.00805 0.00419 94 4PZ 0.00242 -0.02834 -0.00118 0.00324 -0.00019 95 5PX 0.00118 0.01201 -0.02475 0.07051 0.04064 96 5PY 0.00571 0.01680 0.00713 0.00433 0.00771 97 5PZ -0.00721 0.05370 0.01104 -0.00270 -0.01170 98 6PX 0.01063 -0.00265 0.00750 -0.00201 0.01160 99 6PY 0.00138 0.00234 -0.01143 -0.00603 0.00646 100 6PZ -0.00326 0.00656 0.00978 -0.00011 -0.00259 101 7D 0 -0.02744 0.07476 0.00653 0.00728 -0.04624 102 7D+1 -0.00020 0.02220 -0.01988 0.03479 0.00741 103 7D-1 0.02214 -0.08601 -0.03957 0.00809 -0.01642 104 7D+2 0.01358 0.05011 -0.01478 0.00153 0.01331 105 7D-2 -0.00840 -0.01670 0.03130 -0.09092 -0.03223 106 8D 0 -0.00691 0.02277 0.00095 0.00049 -0.01159 107 8D+1 0.00048 0.00687 -0.00517 0.01107 0.00286 108 8D-1 0.00488 -0.02592 -0.01226 0.00119 -0.00388 109 8D+2 0.00361 0.01523 -0.00636 -0.00009 0.00519 110 8D-2 -0.00249 -0.00536 0.00989 -0.02914 -0.01016 111 6 Ag 1S 0.00011 0.00031 -0.00057 0.00481 0.00383 112 2S -0.02164 -0.17681 -0.05838 0.22796 0.12855 113 3S 0.00365 0.03730 -0.01970 0.04118 0.06341 114 4PX 0.00425 -0.03199 0.01171 -0.03622 0.01058 115 4PY 0.00379 -0.01126 0.04847 -0.00399 0.00996 116 4PZ -0.00495 -0.02452 -0.02514 -0.03884 0.04869 117 5PX -0.01136 0.03217 -0.01870 0.07045 -0.01192 118 5PY -0.00286 0.02357 -0.07731 0.00018 -0.02084 119 5PZ 0.00447 0.04666 0.04127 0.06138 -0.08668 120 6PX -0.00640 -0.02259 -0.00299 0.02500 -0.01115 121 6PY 0.01164 0.01229 0.00840 -0.01132 -0.00144 122 6PZ -0.04815 0.03182 0.00094 -0.01978 -0.09944 123 7D 0 0.07128 -0.03073 -0.06102 -0.05628 -0.02829 124 7D+1 -0.06168 0.05969 0.06767 0.00313 -0.07514 125 7D-1 -0.01463 -0.05900 0.06372 0.00037 -0.00104 126 7D+2 -0.07313 0.08640 -0.06491 0.07244 -0.03462 127 7D-2 -0.01793 0.01263 -0.04319 -0.05668 -0.00323 128 8D 0 0.01834 -0.00996 -0.01940 -0.01895 -0.00841 129 8D+1 -0.01294 0.01651 0.02205 0.00262 -0.02509 130 8D-1 -0.00413 -0.01815 0.01983 -0.00078 0.00056 131 8D+2 -0.01834 0.02829 -0.02205 0.02388 -0.00982 132 8D-2 -0.00632 0.00306 -0.01410 -0.01673 -0.00072 133 7 Ag 1S 0.00067 -0.00052 0.00199 -0.00342 0.00018 134 2S -0.00208 -0.25786 0.12330 -0.16814 0.02743 135 3S 0.03957 -0.01679 0.00694 -0.05129 -0.00646 136 4PX -0.00441 0.02131 -0.00103 -0.02205 -0.02260 137 4PY 0.00115 0.01017 0.02194 0.02912 -0.00012 138 4PZ 0.00410 -0.01974 -0.03850 -0.00969 0.07101 139 5PX 0.01412 -0.02202 -0.00567 0.04848 0.03796 140 5PY 0.00549 -0.00698 -0.04211 -0.04730 -0.00588 141 5PZ -0.02123 0.03585 0.06487 0.01437 -0.13916 142 6PX 0.00158 0.01730 -0.00380 0.00988 -0.00245 143 6PY -0.00037 0.01454 -0.01117 0.00974 -0.00866 144 6PZ 0.01215 0.01181 0.00126 0.01280 -0.00666 145 7D 0 -0.07062 0.00297 -0.06077 0.01486 0.00780 146 7D+1 0.13661 -0.05576 -0.06298 -0.04971 0.05437 147 7D-1 0.07492 -0.06562 -0.00155 0.02352 0.05040 148 7D+2 -0.04550 0.02321 -0.02651 -0.07755 -0.03778 149 7D-2 -0.03932 0.01304 0.06301 -0.00101 -0.02544 150 8D 0 -0.01926 0.00155 -0.01997 0.00566 0.00207 151 8D+1 0.03189 -0.01650 -0.02033 -0.01551 0.01700 152 8D-1 0.01717 -0.02003 -0.00202 0.00654 0.01543 153 8D+2 -0.01214 0.00830 -0.00973 -0.02464 -0.01163 154 8D-2 -0.00781 0.00125 0.02079 -0.00183 -0.00689 155 8 Ag 1S -0.00038 -0.00003 -0.00159 -0.00425 -0.00337 156 2S -0.03222 -0.09133 -0.19792 -0.20826 -0.12318 157 3S -0.00396 0.00881 0.00812 -0.05241 -0.00682 158 4PX 0.00231 -0.00355 0.03364 -0.03655 -0.00327 159 4PY 0.00171 -0.04011 0.02339 -0.00963 0.03155 160 4PZ -0.00876 -0.03515 -0.00494 0.00922 0.05126 161 5PX -0.00194 0.00567 -0.04432 0.06751 0.01349 162 5PY -0.00346 0.05183 -0.04781 0.00604 -0.05955 163 5PZ 0.01496 0.05560 0.02147 -0.01197 -0.08467 164 6PX -0.00512 0.01223 0.01620 0.01881 0.00524 165 6PY -0.00475 -0.00577 -0.02458 -0.01094 -0.00693 166 6PZ 0.00577 0.00701 0.01169 0.02529 0.04459 167 7D 0 0.12256 -0.09655 -0.02094 0.06288 -0.00046 168 7D+1 -0.01870 -0.04650 0.02705 -0.03728 0.01038 169 7D-1 0.04172 0.02112 0.08493 0.02491 -0.05567 170 7D+2 0.04512 -0.08267 0.07548 -0.06477 0.01751 171 7D-2 -0.01675 -0.02871 0.01365 0.04909 0.04721 172 8D 0 0.03193 -0.03196 -0.00543 0.02010 0.00168 173 8D+1 -0.00578 -0.01606 0.00919 -0.01284 0.00421 174 8D-1 0.01250 0.00564 0.02539 0.00746 -0.01853 175 8D+2 0.01206 -0.02689 0.02641 -0.02079 0.00665 176 8D-2 -0.00505 -0.00932 0.00207 0.01500 0.01399 177 9 Ag 1S 0.00030 0.00034 -0.00518 0.00480 -0.00284 178 2S -0.01692 0.06530 -0.31539 0.19842 -0.12053 179 3S 0.00534 0.01065 -0.11746 0.08336 -0.06363 180 4PX -0.00163 0.00370 -0.02055 -0.02264 -0.01924 181 4PY -0.00170 -0.01116 -0.00157 0.02988 0.01389 182 4PZ -0.00487 -0.02812 -0.00430 -0.00619 0.00488 183 5PX 0.00148 -0.00202 0.02326 0.05393 0.02880 184 5PY 0.00081 0.02412 -0.01148 -0.04994 -0.03652 185 5PZ 0.01024 0.05273 0.01582 0.00881 -0.00186 186 6PX -0.00875 0.00407 -0.01389 0.00273 -0.00552 187 6PY 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0.09751 283 21 H 1S -0.00001 -0.00030 0.21040 284 2S -0.00032 -0.00101 0.08277 0.09839 Gross orbital populations: 1 1 1 Ag 1S 1.98543 2 2S 0.72616 3 3S 0.18314 4 4PX 1.99780 5 4PY 1.99791 6 4PZ 1.99917 7 5PX 0.04087 8 5PY 0.03668 9 5PZ 0.15803 10 6PX 0.00974 11 6PY 0.00273 12 6PZ 0.00455 13 7D 0 1.66966 14 7D+1 1.66740 15 7D-1 1.67020 16 7D+2 1.68658 17 7D-2 1.68674 18 8D 0 0.28785 19 8D+1 0.29780 20 8D-1 0.29470 21 8D+2 0.30156 22 8D-2 0.30276 23 2 Ag 1S 1.98796 24 2S 0.84659 25 3S 0.35055 26 4PX 1.99779 27 4PY 1.99777 28 4PZ 1.99783 29 5PX 0.02816 30 5PY 0.02689 31 5PZ 0.06048 32 6PX -0.00750 33 6PY 0.00400 34 6PZ 0.01262 35 7D 0 1.67725 36 7D+1 1.66989 37 7D-1 1.66709 38 7D+2 1.68747 39 7D-2 1.68434 40 8D 0 0.30225 41 8D+1 0.30050 42 8D-1 0.29899 43 8D+2 0.30388 44 8D-2 0.30224 45 3 Ag 1S 1.98827 46 2S 0.65726 47 3S -0.00430 48 4PX 1.99829 49 4PY 1.99835 50 4PZ 1.99850 51 5PX 0.09435 52 5PY 0.13222 53 5PZ 0.17072 54 6PX -0.00620 55 6PY -0.01918 56 6PZ -0.03935 57 7D 0 1.67182 58 7D+1 1.68595 59 7D-1 1.67738 60 7D+2 1.67578 61 7D-2 1.68186 62 8D 0 0.29135 63 8D+1 0.29497 64 8D-1 0.29109 65 8D+2 0.29393 66 8D-2 0.29060 67 4 Ag 1S 1.98834 68 2S 0.67927 69 3S 0.05049 70 4PX 1.99820 71 4PY 1.99827 72 4PZ 1.99840 73 5PX 0.07877 74 5PY 0.12984 75 5PZ 0.12884 76 6PX -0.00173 77 6PY 0.00389 78 6PZ 0.00705 79 7D 0 1.67477 80 7D+1 1.68787 81 7D-1 1.67487 82 7D+2 1.67530 83 7D-2 1.68137 84 8D 0 0.29054 85 8D+1 0.29652 86 8D-1 0.29385 87 8D+2 0.29328 88 8D-2 0.29079 89 5 Ag 1S 1.98821 90 2S 0.77076 91 3S 0.30234 92 4PX 1.99797 93 4PY 1.99787 94 4PZ 1.99788 95 5PX 0.08958 96 5PY 0.06191 97 5PZ 0.06035 98 6PX -0.00964 99 6PY 0.01159 100 6PZ 0.00410 101 7D 0 1.68233 102 7D+1 1.67572 103 7D-1 1.68094 104 7D+2 1.68290 105 7D-2 1.67477 106 8D 0 0.29912 107 8D+1 0.29701 108 8D-1 0.29881 109 8D+2 0.30188 110 8D-2 0.29463 111 6 Ag 1S 1.98793 112 2S 0.68016 113 3S -0.00796 114 4PX 1.99832 115 4PY 1.99828 116 4PZ 1.99858 117 5PX 0.10585 118 5PY 0.11260 119 5PZ 0.17702 120 6PX -0.00609 121 6PY -0.01578 122 6PZ 0.02969 123 7D 0 1.66704 124 7D+1 1.68399 125 7D-1 1.67672 126 7D+2 1.68232 127 7D-2 1.67519 128 8D 0 0.29102 129 8D+1 0.29194 130 8D-1 0.29531 131 8D+2 0.28972 132 8D-2 0.29355 133 7 Ag 1S 1.98703 134 2S 0.68182 135 3S 0.13349 136 4PX 1.99808 137 4PY 1.99794 138 4PZ 1.99859 139 5PX 0.08763 140 5PY 0.08309 141 5PZ 0.22794 142 6PX 0.00067 143 6PY -0.00249 144 6PZ 0.00334 145 7D 0 1.66638 146 7D+1 1.68303 147 7D-1 1.67683 148 7D+2 1.67723 149 7D-2 1.68654 150 8D 0 0.29409 151 8D+1 0.29358 152 8D-1 0.29542 153 8D+2 0.29141 154 8D-2 0.29856 155 8 Ag 1S 1.98781 156 2S 0.68314 157 3S 0.00695 158 4PX 1.99827 159 4PY 1.99832 160 4PZ 1.99845 161 5PX 0.10743 162 5PY 0.12270 163 5PZ 0.14310 164 6PX -0.00329 165 6PY -0.00452 166 6PZ -0.01584 167 7D 0 1.67195 168 7D+1 1.68316 169 7D-1 1.67452 170 7D+2 1.68090 171 7D-2 1.67632 172 8D 0 0.29111 173 8D+1 0.29778 174 8D-1 0.29197 175 8D+2 0.28988 176 8D-2 0.29287 177 9 Ag 1S 1.98812 178 2S 0.76153 179 3S 0.30882 180 4PX 1.99798 181 4PY 1.99790 182 4PZ 1.99786 183 5PX 0.08251 184 5PY 0.07975 185 5PZ 0.05968 186 6PX 0.00060 187 6PY -0.00628 188 6PZ -0.00154 189 7D 0 1.68284 190 7D+1 1.67910 191 7D-1 1.67709 192 7D+2 1.67566 193 7D-2 1.68324 194 8D 0 0.29977 195 8D+1 0.29751 196 8D-1 0.29771 197 8D+2 0.29400 198 8D-2 0.30183 199 10 Ag 1S 1.98743 200 2S 0.67149 201 3S 0.13780 202 4PX 1.99810 203 4PY 1.99799 204 4PZ 1.99851 205 5PX 0.09001 206 5PY 0.07434 207 5PZ 0.23142 208 6PX 0.00116 209 6PY -0.00198 210 6PZ 0.00109 211 7D 0 1.66521 212 7D+1 1.67942 213 7D-1 1.68421 214 7D+2 1.68534 215 7D-2 1.68024 216 8D 0 0.29416 217 8D+1 0.29443 218 8D-1 0.29495 219 8D+2 0.29788 220 8D-2 0.29204 221 11 N 1S 1.99873 222 2S 0.86467 223 3S 0.74504 224 4PX 0.95705 225 4PY 0.86464 226 4PZ 1.14412 227 5PX -0.08765 228 5PY 0.33542 229 5PZ 0.33029 230 12 C 1S 1.99813 231 2S 0.76048 232 3S 0.48410 233 4PX 0.91977 234 4PY 0.73935 235 4PZ 0.92336 236 5PX 0.11316 237 5PY 0.20243 238 5PZ 0.05598 239 13 C 1S 1.99813 240 2S 0.76053 241 3S 0.48464 242 4PX 0.90385 243 4PY 0.74072 244 4PZ 0.93768 245 5PX 0.10583 246 5PY 0.20287 247 5PZ 0.06225 248 14 C 1S 1.99818 249 2S 0.74878 250 3S 0.50860 251 4PX 0.94751 252 4PY 0.75211 253 4PZ 0.92158 254 5PX 0.06734 255 5PY 0.23974 256 5PZ -0.00518 257 15 H 1S 0.52204 258 2S 0.22936 259 16 C 1S 1.99818 260 2S 0.74868 261 3S 0.50971 262 4PX 0.95229 263 4PY 0.75131 264 4PZ 0.91762 265 5PX 0.09599 266 5PY 0.23574 267 5PZ -0.03169 268 17 H 1S 0.52167 269 2S 0.22705 270 18 C 1S 1.99817 271 2S 0.75506 272 3S 0.50417 273 4PX 0.92498 274 4PY 0.71764 275 4PZ 0.95399 276 5PX -0.05944 277 5PY 0.22579 278 5PZ 0.14630 279 19 H 1S 0.51902 280 2S 0.24009 281 20 H 1S 0.51896 282 2S 0.24049 283 21 H 1S 0.52049 284 2S 0.23456 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.672646 -0.002893 -0.007469 0.002423 0.007632 0.101401 2 Ag -0.002893 18.946578 0.097509 0.062201 0.006847 -0.026075 3 Ag -0.007469 0.097509 18.662442 -0.024418 0.064637 -0.030959 4 Ag 0.002423 0.062201 -0.024418 18.628744 0.067123 0.020718 5 Ag 0.007632 0.006847 0.064637 0.067123 18.857162 0.044788 6 Ag 0.101401 -0.026075 -0.030959 0.020718 0.044788 18.742276 7 Ag 0.104435 -0.004337 0.037252 0.044068 0.090449 -0.008339 8 Ag 0.054954 0.016952 0.019367 0.036752 0.012268 -0.036022 9 Ag 0.018327 -0.005307 0.026132 0.018585 0.002370 0.071388 10 Ag -0.009133 0.105561 -0.020306 0.062402 0.007968 0.036247 11 N 0.059522 0.000010 -0.001162 0.000661 -0.000450 -0.022081 12 C -0.003452 0.000000 0.000007 -0.000097 0.000101 0.000222 13 C -0.003645 0.000000 0.000344 -0.000132 -0.000022 0.005109 14 C -0.004206 0.000000 -0.000030 0.000064 -0.000015 -0.002083 15 H 0.012907 -0.000001 0.000117 -0.000235 -0.000079 0.005075 16 C -0.000404 0.000000 -0.000021 0.000007 -0.000036 -0.001054 17 H 0.003999 0.000000 0.000219 -0.000070 0.000288 0.004029 18 C -0.004377 0.000000 0.000011 -0.000005 0.000002 0.000685 19 H 0.002401 0.000000 0.000003 -0.000006 -0.000001 0.000376 20 H 0.001948 0.000000 -0.000006 0.000000 0.000004 -0.000154 21 H 0.000450 0.000000 -0.000001 0.000001 0.000000 -0.000145 7 8 9 10 11 12 1 Ag 0.104435 0.054954 0.018327 -0.009133 0.059522 -0.003452 2 Ag -0.004337 0.016952 -0.005307 0.105561 0.000010 0.000000 3 Ag 0.037252 0.019367 0.026132 -0.020306 -0.001162 0.000007 4 Ag 0.044068 0.036752 0.018585 0.062402 0.000661 -0.000097 5 Ag 0.090449 0.012268 0.002370 0.007968 -0.000450 0.000101 6 Ag -0.008339 -0.036022 0.071388 0.036247 -0.022081 0.000222 7 Ag 18.738044 0.041599 0.011699 0.009354 0.000958 0.001273 8 Ag 0.041599 18.660771 0.049110 0.012866 0.009364 -0.000052 9 Ag 0.011699 0.049110 18.868815 0.096374 0.000096 -0.000617 10 Ag 0.009354 0.012866 0.096374 18.753606 0.000528 0.000092 11 N 0.000958 0.009364 0.000096 0.000528 6.370330 0.453003 12 C 0.001273 -0.000052 -0.000617 0.000092 0.453003 5.262133 13 C -0.002989 -0.002235 0.000188 -0.000181 0.450322 -0.194906 14 C 0.001149 0.002707 -0.000102 0.000050 -0.044545 0.454817 15 H -0.005322 -0.004379 0.000215 -0.000127 -0.025660 0.330443 16 C -0.000446 0.000668 0.000327 -0.000011 -0.045593 -0.025428 17 H 0.001753 -0.001420 -0.001806 -0.000064 -0.025521 0.006087 18 C -0.000265 0.000242 -0.000051 -0.000007 -0.034283 -0.073113 19 H -0.000289 -0.000470 0.000009 -0.000006 0.003459 -0.018554 20 H 0.000152 -0.000072 -0.000069 0.000001 0.003510 0.000711 21 H 0.000017 0.000028 0.000005 0.000001 -0.000154 0.004089 13 14 15 16 17 18 1 Ag -0.003645 -0.004206 0.012907 -0.000404 0.003999 -0.004377 2 Ag 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000000 3 Ag 0.000344 -0.000030 0.000117 -0.000021 0.000219 0.000011 4 Ag -0.000132 0.000064 -0.000235 0.000007 -0.000070 -0.000005 5 Ag -0.000022 -0.000015 -0.000079 -0.000036 0.000288 0.000002 6 Ag 0.005109 -0.002083 0.005075 -0.001054 0.004029 0.000685 7 Ag -0.002989 0.001149 -0.005322 -0.000446 0.001753 -0.000265 8 Ag -0.002235 0.002707 -0.004379 0.000668 -0.001420 0.000242 9 Ag 0.000188 -0.000102 0.000215 0.000327 -0.001806 -0.000051 10 Ag -0.000181 0.000050 -0.000127 -0.000011 -0.000064 -0.000007 11 N 0.450322 -0.044545 -0.025660 -0.045593 -0.025521 -0.034283 12 C -0.194906 0.454817 0.330443 -0.025428 0.006087 -0.073113 13 C 5.267819 -0.026020 0.005905 0.453768 0.330931 -0.073835 14 C -0.026020 5.081171 -0.047379 -0.056600 -0.000963 0.525299 15 H 0.005905 -0.047379 0.474874 -0.000947 -0.000084 0.004595 16 C 0.453768 -0.056600 -0.000947 5.079411 -0.046416 0.525075 17 H 0.330931 -0.000963 -0.000084 -0.046416 0.471484 0.004747 18 C -0.073835 0.525299 0.004595 0.525075 0.004747 5.002886 19 H 0.000727 0.315673 0.001542 0.004426 0.000003 -0.017914 20 H -0.018840 0.004542 0.000003 0.315354 0.001597 -0.017774 21 H 0.004199 -0.024864 -0.000067 -0.024243 -0.000066 0.324749 19 20 21 1 Ag 0.002401 0.001948 0.000450 2 Ag 0.000000 0.000000 0.000000 3 Ag 0.000003 -0.000006 -0.000001 4 Ag -0.000006 0.000000 0.000001 5 Ag -0.000001 0.000004 0.000000 6 Ag 0.000376 -0.000154 -0.000145 7 Ag -0.000289 0.000152 0.000017 8 Ag -0.000470 -0.000072 0.000028 9 Ag 0.000009 -0.000069 0.000005 10 Ag -0.000006 0.000001 0.000001 11 N 0.003459 0.003510 -0.000154 12 C -0.018554 0.000711 0.004089 13 C 0.000727 -0.018840 0.004199 14 C 0.315673 0.004542 -0.024864 15 H 0.001542 0.000003 -0.000067 16 C 0.004426 0.315354 -0.024243 17 H 0.000003 0.001597 -0.000066 18 C -0.017914 -0.017774 0.324749 19 H 0.469444 -0.000079 -0.001628 20 H -0.000079 0.470272 -0.001642 21 H -0.001628 -0.001642 0.474326 Mulliken atomic charges: 1 1 Ag -0.007464 2 Ag -0.197044 3 Ag 0.176332 4 Ag 0.081217 5 Ag -0.161036 6 Ag 0.094600 7 Ag -0.060215 8 Ag 0.127003 9 Ag -0.155686 10 Ag -0.055215 11 N -0.152314 12 C -0.196759 13 C -0.196505 14 C -0.178664 15 H 0.248605 16 C -0.177834 17 H 0.251275 18 C -0.166666 19 H 0.240882 20 H 0.240543 21 H 0.244947 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.007464 2 Ag -0.197044 3 Ag 0.176332 4 Ag 0.081217 5 Ag -0.161036 6 Ag 0.094600 7 Ag -0.060215 8 Ag 0.127003 9 Ag -0.155686 10 Ag -0.055215 11 N -0.152314 12 C 0.051846 13 C 0.054770 14 C 0.062218 15 H 0.000000 16 C 0.062709 17 H 0.000000 18 C 0.078281 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 Ag 0.229626 2 Ag -0.259151 3 Ag 0.099449 4 Ag 0.020707 5 Ag -0.078748 6 Ag 0.021056 7 Ag 0.058830 8 Ag 0.014998 9 Ag -0.064288 10 Ag 0.090719 11 N -0.525113 12 C 0.125819 13 C 0.102922 14 C -0.118754 15 H 0.089230 16 C -0.116909 17 H 0.092265 18 C 0.079067 19 H 0.044144 20 H 0.047009 21 H 0.047124 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag 0.229626 2 Ag -0.259151 3 Ag 0.099449 4 Ag 0.020707 5 Ag -0.078748 6 Ag 0.021056 7 Ag 0.058830 8 Ag 0.014998 9 Ag -0.064288 10 Ag 0.090719 11 N -0.525113 12 C 0.215048 13 C 0.195187 14 C -0.074611 15 H 0.000000 16 C -0.069899 17 H 0.000000 18 C 0.126191 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 17144.6618 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0349 Y= -0.0034 Z= -10.0900 Tot= 10.0901 Quadrupole moment (field-independent basis, Debye-Ang): XX= -230.4149 YY= -234.8028 ZZ= -232.2562 XY= 2.1455 XZ= -1.4055 YZ= -6.1086 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0764 YY= -2.3115 ZZ= 0.2351 XY= 2.1455 XZ= -1.4055 YZ= -6.1086 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -26.8281 YYY= -5.0342 ZZZ= -2162.8292 XYY= -6.2793 XXY= 1.4607 XXZ= -653.6925 XZZ= -26.7262 YZZ= -21.6973 YYZ= -586.5558 XYZ= 6.5785 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2087.2157 YYYY= -2775.9200 ZZZZ=-24885.6629 XXXY= -145.7310 XXXZ= -236.5275 YYYX= -155.8459 YYYZ= -451.3237 ZZZX= -377.2083 ZZZY= -753.0449 XXYY= -821.2991 XXZZ= -4403.9878 YYZZ= -4576.4328 XXYZ= -141.5748 YYXZ= -71.5010 ZZXY= -69.4653 N-N= 3.224904625603D+03 E-N=-1.015952608388D+04 KE= 7.864968915585D+02 Orbital energies and kinetic energies (alpha): 1 2 112 O -0.27536 2.88124 113 O -0.22019 0.93374 114 O -0.19749 0.85801 115 O -0.17601 0.78219 116 O -0.14588 0.69899 117 V -0.08357 0.57717 118 V -0.07673 0.55901 119 V -0.07467 1.30089 120 V -0.07139 0.52250 121 V -0.06916 0.71019 Total kinetic energy from orbitals= 7.864968915585D+02 Exact polarizability: 400.151 20.183 429.157 9.454 44.321 712.076 Approx polarizability:1006.360 66.3221110.979 14.570 104.8031472.552 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sun Sep 21 07:13:14 2008, MaxMem= 1009254400 cpu: 6.6 (Enter /share/apps//g03/l716.exe) Dipole =-1.37439307D-02-1.33906161D-03-3.96972961D+00 Polarizability= 4.00151438D+02 2.01825741D+01 4.29156556D+02 9.45397595D+00 4.43207704D+01 7.12075624D+02 Full mass-weighted force constant matrix: Low frequencies --- -1.6248 -0.7213 -0.2583 0.0000 0.0002 0.0002 Low frequencies --- 5.9780 7.4821 9.7720 Diagonal vibrational polarizability: 216.9082711 229.3094038 97.3742955 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 5.9412 7.4740 9.7701 Red. masses -- 3.8898 8.6938 9.3506 Frc consts -- 0.0001 0.0003 0.0005 IR Inten -- 0.0134 0.3971 0.7449 Atom AN X Y Z X Y Z X Y Z 1 47 0.02 0.00 0.00 -0.08 -0.02 0.01 -0.04 0.08 -0.01 2 47 -0.03 -0.01 0.00 0.10 0.04 0.00 0.02 -0.08 0.02 3 47 0.00 0.01 0.00 0.01 0.01 -0.03 0.01 -0.01 -0.01 4 47 0.00 0.00 0.00 0.00 -0.01 0.02 0.01 -0.02 0.02 5 47 0.01 0.00 0.00 0.01 0.00 0.01 0.01 0.00 -0.06 6 47 0.01 0.01 0.00 -0.04 -0.01 -0.01 -0.02 0.06 -0.03 7 47 0.01 0.00 0.00 -0.03 -0.03 0.01 -0.02 0.05 -0.01 8 47 0.01 0.00 0.00 -0.06 -0.02 0.02 -0.01 0.05 0.03 9 47 0.00 0.01 0.01 -0.05 0.00 -0.06 -0.01 0.05 0.03 10 47 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.05 11 7 -0.01 -0.01 0.00 0.08 0.03 0.03 0.02 -0.08 -0.03 12 6 -0.02 0.22 0.05 0.14 0.16 -0.04 0.05 -0.13 -0.08 13 6 -0.03 -0.24 -0.06 0.12 -0.06 0.11 0.04 -0.17 0.00 14 6 -0.04 0.23 0.05 0.25 0.20 -0.03 0.09 -0.27 -0.11 15 1 0.00 0.40 0.10 0.10 0.23 -0.10 0.03 -0.06 -0.11 16 6 -0.06 -0.25 -0.07 0.23 -0.03 0.12 0.09 -0.31 -0.02 17 1 -0.03 -0.41 -0.11 0.07 -0.17 0.16 0.02 -0.12 0.04 18 6 -0.06 -0.01 -0.01 0.30 0.11 0.06 0.11 -0.36 -0.08 19 1 -0.04 0.42 0.10 0.30 0.31 -0.08 0.11 -0.30 -0.15 20 1 -0.07 -0.44 -0.12 0.26 -0.11 0.19 0.10 -0.37 0.00 21 1 -0.07 -0.01 -0.01 0.38 0.14 0.07 0.15 -0.47 -0.09 4 5 6 A A A Frequencies -- 21.2932 35.2199 40.0088 Red. masses -- 46.0252 52.4089 31.1760 Frc consts -- 0.0123 0.0383 0.0294 IR Inten -- 0.9410 0.0238 0.5745 Atom AN X Y Z X Y Z X Y Z 1 47 0.12 0.05 -0.06 -0.22 -0.14 -0.06 -0.02 0.33 0.07 2 47 0.35 0.26 0.17 -0.01 0.24 0.03 -0.10 0.17 -0.03 3 47 -0.10 -0.03 0.09 -0.09 -0.05 0.11 -0.04 -0.03 0.07 4 47 -0.15 -0.05 -0.18 0.08 -0.12 0.07 0.12 -0.07 0.05 5 47 -0.06 -0.01 -0.04 0.15 -0.09 -0.19 0.07 -0.11 -0.04 6 47 0.00 0.01 0.07 -0.02 0.09 -0.10 0.01 -0.10 0.02 7 47 0.03 -0.06 -0.21 -0.08 0.08 0.07 0.01 -0.05 0.00 8 47 -0.02 -0.02 0.03 0.20 0.02 -0.11 -0.06 -0.04 0.01 9 47 -0.04 -0.02 0.07 0.18 -0.02 0.27 0.00 -0.14 -0.06 10 47 -0.08 -0.08 0.11 -0.16 -0.02 -0.08 0.01 0.02 -0.12 11 7 0.04 0.04 -0.05 -0.14 -0.15 -0.06 -0.01 0.30 0.08 12 6 -0.02 -0.01 0.04 -0.08 -0.06 -0.13 0.00 0.17 0.04 13 6 -0.01 -0.01 -0.15 -0.09 -0.10 0.05 -0.01 0.16 0.07 14 6 -0.14 -0.10 0.02 0.04 0.11 -0.09 0.00 -0.11 -0.01 15 1 0.02 0.03 0.13 -0.12 -0.11 -0.21 -0.01 0.29 0.05 16 6 -0.13 -0.11 -0.18 0.02 0.07 0.09 0.00 -0.11 0.02 17 1 0.05 0.03 -0.22 -0.14 -0.18 0.10 -0.01 0.27 0.10 18 6 -0.20 -0.15 -0.10 0.09 0.18 0.02 0.00 -0.26 -0.02 19 1 -0.19 -0.14 0.09 0.08 0.19 -0.15 0.00 -0.21 -0.04 20 1 -0.17 -0.14 -0.27 0.06 0.11 0.17 0.00 -0.22 0.01 21 1 -0.29 -0.23 -0.11 0.17 0.31 0.04 0.01 -0.48 -0.06 7 8 9 A A A Frequencies -- 44.6943 48.1233 51.6308 Red. masses -- 41.7078 83.8429 103.4559 Frc consts -- 0.0491 0.1144 0.1625 IR Inten -- 0.2574 0.1832 0.1553 Atom AN X Y Z X Y Z X Y Z 1 47 0.29 -0.12 0.04 -0.02 0.21 0.13 -0.09 0.07 -0.02 2 47 0.05 0.07 -0.04 0.28 -0.11 -0.23 -0.01 -0.11 -0.08 3 47 0.02 -0.09 -0.01 0.04 -0.09 -0.19 0.46 0.00 0.37 4 47 0.18 -0.07 0.16 -0.12 -0.05 0.15 0.13 -0.01 -0.26 5 47 -0.04 -0.14 -0.14 -0.29 -0.08 0.16 0.05 0.08 0.13 6 47 -0.06 0.01 0.10 0.14 0.02 0.10 -0.34 0.20 0.35 7 47 -0.15 0.19 0.01 0.10 0.01 0.15 -0.16 -0.11 -0.12 8 47 -0.14 0.13 -0.05 0.18 -0.04 -0.25 -0.08 0.03 -0.27 9 47 -0.15 0.04 -0.04 0.01 0.19 0.12 0.03 0.01 0.10 10 47 -0.04 0.01 -0.04 -0.32 -0.07 -0.22 0.02 -0.15 -0.18 11 7 0.19 -0.14 0.03 0.01 0.11 0.13 -0.01 0.01 -0.05 12 6 0.11 -0.10 0.16 0.00 0.06 0.13 -0.02 0.02 -0.04 13 6 0.13 -0.07 -0.09 0.00 0.07 0.11 -0.02 0.00 -0.05 14 6 -0.03 0.02 0.18 -0.02 -0.04 0.11 -0.02 0.03 -0.04 15 1 0.17 -0.17 0.25 0.00 0.10 0.15 -0.01 0.02 -0.04 16 6 -0.02 0.06 -0.08 -0.02 -0.03 0.09 -0.02 0.01 -0.05 17 1 0.20 -0.10 -0.19 0.01 0.12 0.11 -0.01 0.00 -0.06 18 6 -0.10 0.11 0.06 -0.03 -0.09 0.09 -0.02 0.03 -0.05 19 1 -0.09 0.05 0.28 -0.03 -0.08 0.11 -0.02 0.04 -0.04 20 1 -0.06 0.12 -0.18 -0.02 -0.06 0.07 -0.02 0.01 -0.06 21 1 -0.21 0.21 0.06 -0.04 -0.17 0.08 -0.03 0.03 -0.05 10 11 12 A A A Frequencies -- 57.6591 62.0852 64.1518 Red. masses -- 79.7628 38.0121 74.1738 Frc consts -- 0.1562 0.0863 0.1799 IR Inten -- 0.0081 0.0132 0.0956 Atom AN X Y Z X Y Z X Y Z 1 47 -0.09 -0.09 -0.13 0.06 0.01 -0.15 -0.10 -0.03 -0.11 2 47 0.00 0.07 -0.14 0.06 -0.07 0.00 -0.05 0.10 0.10 3 47 0.03 -0.24 0.01 0.08 0.13 -0.02 0.03 -0.14 0.14 4 47 0.31 0.17 -0.02 0.08 -0.02 0.11 -0.17 -0.07 0.12 5 47 -0.26 -0.17 0.08 0.05 0.11 0.18 -0.02 0.01 0.16 6 47 0.04 0.15 -0.07 -0.08 -0.18 -0.08 0.15 0.05 -0.07 7 47 0.26 -0.20 -0.09 -0.01 0.09 -0.02 0.35 0.19 0.11 8 47 -0.21 -0.02 0.15 -0.01 0.06 0.02 -0.24 0.30 -0.20 9 47 -0.08 0.03 0.28 0.00 -0.23 0.09 -0.08 -0.10 -0.07 10 47 0.02 0.29 0.02 -0.25 0.06 0.04 0.15 -0.29 -0.06 11 7 -0.08 0.01 -0.13 0.05 0.11 -0.22 -0.08 -0.06 -0.15 12 6 -0.04 0.03 -0.18 0.04 0.08 -0.21 -0.05 -0.02 -0.19 13 6 -0.05 0.00 -0.08 0.04 0.08 -0.25 -0.06 -0.04 -0.10 14 6 0.02 0.02 -0.18 0.02 0.02 -0.22 0.02 0.05 -0.18 15 1 -0.07 0.04 -0.22 0.05 0.10 -0.19 -0.07 -0.04 -0.24 16 6 0.01 0.00 -0.08 0.02 0.02 -0.26 0.01 0.03 -0.08 17 1 -0.08 -0.01 -0.05 0.05 0.11 -0.26 -0.08 -0.07 -0.07 18 6 0.04 0.01 -0.13 0.00 -0.01 -0.25 0.04 0.08 -0.12 19 1 0.04 0.03 -0.22 0.01 0.00 -0.21 0.04 0.08 -0.21 20 1 0.03 -0.01 -0.04 0.01 0.00 -0.28 0.03 0.05 -0.03 21 1 0.09 0.01 -0.13 -0.01 -0.06 -0.26 0.09 0.13 -0.11 13 14 15 A A A Frequencies -- 69.0103 73.0164 75.9096 Red. masses -- 39.2563 63.4391 24.5076 Frc consts -- 0.1102 0.1993 0.0832 IR Inten -- 0.0120 0.0355 0.2397 Atom AN X Y Z X Y Z X Y Z 1 47 0.07 0.05 -0.11 -0.03 0.02 0.11 -0.08 0.07 -0.06 2 47 -0.05 0.11 0.00 0.03 -0.03 0.00 -0.02 -0.02 0.15 3 47 0.12 -0.03 0.05 0.22 -0.05 0.19 -0.05 0.05 0.06 4 47 -0.10 -0.03 0.31 -0.03 0.20 -0.02 0.15 0.02 0.00 5 47 -0.12 0.13 -0.06 -0.04 0.25 -0.31 -0.08 -0.08 0.03 6 47 -0.02 0.08 -0.04 0.29 -0.16 -0.12 0.07 -0.09 0.10 7 47 -0.08 -0.07 -0.01 -0.04 0.01 0.01 0.00 0.02 -0.01 8 47 0.03 -0.25 0.11 -0.05 -0.09 -0.10 0.14 -0.06 -0.10 9 47 0.02 0.10 0.00 -0.26 -0.15 0.14 -0.13 0.09 -0.12 10 47 0.10 -0.10 -0.07 -0.08 0.05 -0.01 0.00 0.02 0.06 11 7 0.07 -0.02 -0.23 -0.03 -0.15 0.14 -0.07 -0.25 -0.19 12 6 0.05 0.00 -0.20 -0.02 -0.10 0.15 -0.04 -0.15 -0.22 13 6 0.05 0.01 -0.27 -0.02 -0.11 0.16 -0.05 -0.16 -0.14 14 6 0.01 0.04 -0.20 -0.01 0.00 0.17 0.01 0.08 -0.18 15 1 0.06 -0.03 -0.19 -0.02 -0.14 0.15 -0.07 -0.23 -0.27 16 6 0.02 0.06 -0.26 -0.01 -0.01 0.18 0.01 0.07 -0.10 17 1 0.07 0.00 -0.30 -0.03 -0.15 0.16 -0.08 -0.25 -0.13 18 6 0.00 0.08 -0.23 -0.01 0.05 0.19 0.04 0.20 -0.12 19 1 0.00 0.05 -0.17 -0.01 0.04 0.17 0.04 0.17 -0.19 20 1 0.01 0.09 -0.29 -0.01 0.03 0.19 0.02 0.15 -0.05 21 1 -0.03 0.12 -0.23 0.00 0.13 0.20 0.08 0.40 -0.08 16 17 18 A A A Frequencies -- 78.6670 80.2521 83.7063 Red. masses -- 16.0600 40.9224 13.0611 Frc consts -- 0.0586 0.1553 0.0539 IR Inten -- 0.2875 0.2980 0.4288 Atom AN X Y Z X Y Z X Y Z 1 47 -0.06 -0.11 -0.01 -0.09 -0.01 0.03 0.00 -0.09 -0.02 2 47 -0.08 0.09 -0.01 0.00 -0.06 0.03 0.05 -0.09 0.09 3 47 0.13 0.00 -0.02 0.04 0.20 0.03 -0.09 0.04 0.06 4 47 0.04 -0.09 -0.02 0.06 -0.10 0.10 0.04 0.07 0.06 5 47 -0.08 0.01 0.02 -0.21 0.04 -0.13 -0.02 0.01 -0.06 6 47 0.05 -0.06 0.00 0.07 0.09 0.10 0.01 0.05 0.03 7 47 -0.01 0.05 -0.08 0.12 -0.02 -0.18 0.01 -0.03 0.04 8 47 0.09 0.03 0.04 -0.08 0.07 0.12 -0.02 -0.03 -0.09 9 47 -0.05 0.07 -0.03 0.22 -0.13 -0.15 0.02 -0.02 -0.03 10 47 -0.02 -0.05 0.08 -0.13 -0.01 -0.05 0.00 0.02 -0.05 11 7 -0.04 0.34 0.11 -0.02 -0.27 0.10 0.04 0.37 0.02 12 6 -0.03 0.23 0.06 -0.02 -0.19 0.12 0.03 0.25 0.01 13 6 -0.03 0.22 0.12 -0.02 -0.19 0.11 0.03 0.25 -0.02 14 6 -0.01 -0.07 0.01 -0.02 0.01 0.16 0.00 -0.05 -0.04 15 1 -0.03 0.35 0.07 -0.02 -0.28 0.12 0.04 0.37 0.05 16 6 -0.01 -0.08 0.07 -0.02 0.02 0.15 0.00 -0.05 -0.07 17 1 -0.04 0.33 0.16 -0.02 -0.27 0.09 0.04 0.37 -0.01 18 6 0.00 -0.24 0.01 -0.02 0.13 0.18 -0.02 -0.22 -0.09 19 1 0.00 -0.17 -0.03 -0.02 0.08 0.18 -0.01 -0.16 -0.05 20 1 0.00 -0.19 0.07 -0.02 0.09 0.15 -0.01 -0.15 -0.10 21 1 0.02 -0.49 -0.03 -0.02 0.30 0.21 -0.04 -0.47 -0.13 19 20 21 A A A Frequencies -- 93.0608 100.5797 104.2250 Red. masses -- 53.4152 66.0032 34.6579 Frc consts -- 0.2726 0.3934 0.2218 IR Inten -- 1.8165 1.3827 1.6921 Atom AN X Y Z X Y Z X Y Z 1 47 -0.14 -0.08 -0.03 -0.08 0.02 -0.03 0.04 -0.01 0.06 2 47 0.08 -0.08 -0.25 0.04 -0.06 0.03 -0.04 0.07 0.03 3 47 -0.06 -0.04 0.12 -0.19 0.18 -0.08 0.10 0.20 -0.20 4 47 -0.20 -0.04 0.04 0.13 -0.18 0.06 -0.05 0.03 -0.02 5 47 0.17 -0.05 -0.08 0.00 0.13 0.16 -0.05 -0.08 -0.18 6 47 0.14 -0.11 0.35 0.13 -0.14 -0.04 -0.03 -0.15 0.15 7 47 0.03 0.15 -0.08 -0.13 0.08 -0.26 0.04 -0.10 0.12 8 47 -0.01 0.01 0.19 -0.18 -0.08 -0.11 -0.12 0.05 -0.07 9 47 -0.05 0.03 0.00 -0.02 0.12 0.31 0.06 0.02 0.17 10 47 0.05 0.16 -0.10 0.28 -0.04 -0.17 0.07 -0.06 0.07 11 7 -0.04 0.09 -0.19 0.07 -0.08 0.15 -0.19 0.04 -0.16 12 6 -0.02 0.08 -0.23 0.03 -0.07 0.21 -0.11 0.06 -0.28 13 6 -0.03 0.07 -0.17 0.05 -0.06 0.12 -0.14 0.02 -0.06 14 6 0.01 0.03 -0.24 -0.03 -0.03 0.22 0.03 0.05 -0.28 15 1 -0.04 0.10 -0.25 0.06 -0.10 0.25 -0.17 0.08 -0.37 16 6 0.00 0.02 -0.18 -0.01 -0.01 0.12 0.01 0.01 -0.04 17 1 -0.04 0.09 -0.16 0.07 -0.07 0.08 -0.20 0.01 0.02 18 6 0.02 0.00 -0.22 -0.05 0.00 0.17 0.09 0.02 -0.16 19 1 0.02 0.02 -0.26 -0.05 -0.03 0.26 0.08 0.05 -0.37 20 1 0.01 0.00 -0.16 -0.03 0.01 0.08 0.05 -0.01 0.06 21 1 0.05 -0.04 -0.22 -0.09 0.04 0.18 0.19 0.01 -0.16 22 23 24 A A A Frequencies -- 105.8806 108.9909 118.7333 Red. masses -- 6.0627 38.4195 105.9591 Frc consts -- 0.0400 0.2689 0.8801 IR Inten -- 0.5150 3.7149 0.3022 Atom AN X Y Z X Y Z X Y Z 1 47 0.09 0.00 -0.01 0.04 -0.02 0.11 -0.11 0.01 0.01 2 47 0.02 -0.01 0.00 0.01 0.00 0.00 -0.12 0.08 0.14 3 47 -0.02 -0.02 0.02 0.00 0.02 0.05 -0.05 -0.38 -0.36 4 47 0.00 0.00 0.02 0.08 -0.07 -0.21 0.15 0.41 0.09 5 47 0.01 0.02 0.01 -0.08 -0.01 0.09 0.24 0.17 0.06 6 47 -0.01 0.01 0.00 0.27 0.10 -0.06 0.14 0.01 0.30 7 47 0.00 0.01 -0.04 -0.22 0.09 0.16 -0.07 0.07 -0.23 8 47 0.01 -0.01 0.00 -0.15 -0.07 0.10 -0.16 -0.10 -0.04 9 47 -0.01 0.00 -0.01 0.12 0.00 -0.03 0.19 0.01 -0.04 10 47 0.00 0.00 -0.02 -0.06 -0.06 -0.04 -0.22 -0.27 0.07 11 7 -0.31 0.01 0.02 -0.09 0.07 -0.20 0.01 -0.03 -0.01 12 6 -0.20 0.03 -0.14 -0.04 0.07 -0.28 0.01 -0.02 0.00 13 6 -0.22 -0.03 0.19 -0.06 0.05 -0.17 0.01 -0.02 -0.02 14 6 0.02 0.02 -0.14 0.03 0.05 -0.28 -0.01 0.00 0.01 15 1 -0.27 0.06 -0.28 -0.07 0.09 -0.33 0.01 -0.03 0.01 16 6 -0.01 -0.04 0.22 0.01 0.03 -0.17 0.00 0.00 -0.01 17 1 -0.31 -0.04 0.32 -0.09 0.06 -0.13 0.01 -0.03 -0.03 18 6 0.11 -0.01 0.05 0.05 0.02 -0.23 -0.01 0.02 0.00 19 1 0.11 0.04 -0.28 0.05 0.04 -0.33 -0.01 0.01 0.02 20 1 0.06 -0.07 0.36 0.03 0.01 -0.11 -0.01 0.01 -0.02 21 1 0.27 -0.02 0.06 0.11 0.00 -0.23 -0.02 0.04 0.00 25 26 27 A A A Frequencies -- 123.7483 127.8353 135.9559 Red. masses -- 71.1404 74.1283 106.4775 Frc consts -- 0.6419 0.7137 1.1596 IR Inten -- 2.7355 1.6862 0.3372 Atom AN X Y Z X Y Z X Y Z 1 47 0.02 0.00 -0.16 -0.01 0.02 -0.15 0.00 0.00 -0.02 2 47 0.01 -0.04 0.15 -0.03 0.03 -0.01 0.04 0.01 -0.26 3 47 0.13 0.09 0.14 0.11 0.17 -0.17 -0.27 0.08 -0.01 4 47 -0.06 0.25 -0.09 -0.10 0.03 -0.03 0.32 0.03 -0.20 5 47 0.02 -0.28 -0.01 0.01 -0.24 0.06 -0.11 0.32 -0.14 6 47 -0.11 -0.24 -0.15 0.05 0.32 0.10 -0.23 -0.01 0.12 7 47 0.11 0.23 0.02 0.02 0.31 0.00 0.27 0.19 0.24 8 47 -0.13 -0.15 0.19 0.02 -0.36 -0.08 0.13 -0.12 0.26 9 47 0.13 0.27 0.01 -0.14 -0.32 0.07 -0.18 -0.06 0.07 10 47 -0.11 -0.10 -0.23 0.08 0.04 0.11 0.04 -0.43 -0.05 11 7 0.00 -0.01 0.16 -0.05 0.02 0.15 0.02 0.00 0.01 12 6 -0.01 -0.02 0.18 -0.04 0.01 0.14 0.01 0.00 0.02 13 6 0.01 -0.02 0.17 -0.03 0.00 0.18 0.01 0.00 0.00 14 6 -0.01 -0.03 0.18 -0.01 -0.03 0.14 0.00 0.00 0.02 15 1 0.00 -0.01 0.20 -0.05 0.03 0.14 0.02 0.00 0.03 16 6 -0.01 -0.03 0.17 -0.01 -0.03 0.19 0.00 0.00 0.00 17 1 0.00 -0.01 0.18 -0.05 0.01 0.21 0.02 0.01 -0.01 18 6 -0.01 -0.04 0.18 0.00 -0.06 0.17 -0.01 0.00 0.01 19 1 -0.01 -0.04 0.18 0.00 -0.03 0.12 -0.01 -0.01 0.02 20 1 -0.01 -0.04 0.16 0.00 -0.05 0.20 0.00 0.00 -0.01 21 1 -0.02 -0.06 0.18 0.02 -0.09 0.16 -0.02 -0.01 0.00 28 29 30 A A A Frequencies -- 144.0354 146.1846 166.1448 Red. masses -- 92.3096 96.6496 48.5489 Frc consts -- 1.1283 1.2169 0.7896 IR Inten -- 1.3541 0.8680 6.8926 Atom AN X Y Z X Y Z X Y Z 1 47 0.00 -0.05 0.17 -0.01 -0.04 0.13 -0.03 -0.07 0.47 2 47 0.02 -0.02 -0.09 -0.05 -0.04 0.49 0.00 0.00 -0.02 3 47 -0.03 0.24 0.02 0.14 -0.15 -0.29 0.00 0.00 0.04 4 47 -0.01 0.33 0.12 -0.05 -0.15 -0.13 0.00 0.00 0.03 5 47 0.06 -0.28 0.09 -0.01 0.12 -0.03 0.01 -0.02 0.02 6 47 0.12 0.14 -0.11 -0.08 0.08 0.08 -0.16 -0.01 -0.13 7 47 -0.16 -0.18 -0.22 0.09 0.04 0.03 0.17 0.18 -0.20 8 47 0.21 0.26 0.19 0.15 0.07 0.22 -0.02 -0.17 -0.10 9 47 -0.24 -0.13 0.08 -0.20 -0.11 0.08 0.03 0.02 -0.01 10 47 0.03 -0.34 -0.18 0.01 0.17 -0.51 0.00 0.03 0.06 11 7 0.00 0.01 -0.10 0.01 0.02 -0.08 0.01 0.02 -0.18 12 6 0.01 0.01 -0.11 0.02 0.02 -0.09 0.03 0.03 -0.22 13 6 0.00 0.01 -0.11 0.01 0.02 -0.09 0.00 0.03 -0.22 14 6 0.01 0.02 -0.12 0.01 0.02 -0.09 0.02 0.04 -0.23 15 1 0.01 0.01 -0.12 0.01 0.02 -0.09 0.02 0.03 -0.24 16 6 0.00 0.02 -0.11 0.00 0.02 -0.10 0.00 0.04 -0.23 17 1 0.00 0.01 -0.12 0.01 0.03 -0.10 0.02 0.03 -0.24 18 6 0.01 0.03 -0.12 0.00 0.01 -0.10 0.02 0.05 -0.25 19 1 0.01 0.02 -0.11 0.00 0.01 -0.09 0.02 0.04 -0.22 20 1 0.01 0.02 -0.11 0.00 0.01 -0.10 0.01 0.04 -0.22 21 1 0.01 0.03 -0.12 0.00 0.01 -0.10 0.02 0.05 -0.24 31 32 33 A A A Frequencies -- 392.1422 434.3860 634.4716 Red. masses -- 2.5510 3.6615 7.1298 Frc consts -- 0.2311 0.4071 1.6910 IR Inten -- 0.0061 0.8097 26.9908 Atom AN X Y Z X Y Z X Y Z 1 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 2 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 7 0.00 0.00 0.00 0.01 0.28 0.05 -0.03 -0.07 0.39 12 6 0.01 0.18 0.03 0.00 -0.10 -0.02 0.21 -0.02 0.05 13 6 -0.01 -0.18 -0.03 0.00 -0.10 -0.02 -0.21 0.01 0.02 14 6 -0.01 -0.19 -0.03 -0.01 -0.16 -0.03 0.25 -0.01 0.00 15 1 0.02 0.50 0.09 -0.01 -0.23 -0.04 0.04 0.04 -0.25 16 6 0.01 0.19 0.03 -0.01 -0.16 -0.03 -0.25 0.02 -0.04 17 1 -0.02 -0.50 -0.09 -0.01 -0.23 -0.04 -0.01 0.05 -0.25 18 6 0.00 0.00 0.00 0.01 0.26 0.05 0.03 0.07 -0.39 19 1 -0.02 -0.41 -0.07 -0.01 -0.34 -0.06 0.06 -0.05 0.29 20 1 0.02 0.41 0.07 -0.01 -0.34 -0.06 -0.10 -0.04 0.28 21 1 0.00 0.00 0.00 0.03 0.64 0.11 0.03 0.07 -0.39 34 35 36 A A A Frequencies -- 666.9576 732.2354 781.1956 Red. masses -- 6.4331 1.5691 1.8244 Frc consts -- 1.6860 0.4957 0.6560 IR Inten -- 0.0170 54.9375 41.4211 Atom AN X Y Z X Y Z X Y Z 1 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 7 0.14 -0.01 0.01 0.00 0.10 0.02 -0.01 -0.13 -0.02 12 6 0.24 0.03 -0.21 0.00 -0.07 -0.01 0.01 0.12 0.02 13 6 0.21 -0.05 0.24 0.00 -0.07 -0.01 0.01 0.12 0.02 14 6 -0.22 0.05 -0.26 0.01 0.12 0.02 0.00 -0.04 -0.01 15 1 0.29 0.01 -0.13 -0.02 -0.52 -0.09 0.00 -0.10 -0.02 16 6 -0.26 -0.03 0.23 0.00 0.12 0.02 0.00 -0.04 -0.01 17 1 0.27 -0.04 0.16 -0.02 -0.52 -0.09 0.00 -0.09 -0.02 18 6 -0.16 0.01 -0.01 0.00 -0.04 -0.01 0.01 0.13 0.02 19 1 -0.33 0.03 -0.08 -0.01 -0.22 -0.04 -0.03 -0.62 -0.11 20 1 -0.34 0.01 0.04 -0.01 -0.22 -0.04 -0.03 -0.62 -0.11 21 1 0.26 -0.01 0.02 -0.02 -0.54 -0.10 -0.01 -0.33 -0.06 37 38 39 A A A Frequencies -- 918.0543 976.6279 1007.0298 Red. masses -- 1.2471 1.3435 7.0527 Frc consts -- 0.6193 0.7550 4.2140 IR Inten -- 0.0297 0.0523 47.9758 Atom AN X Y Z X Y Z X Y Z 1 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 7 0.00 0.00 0.00 0.00 -0.03 -0.01 -0.03 -0.07 0.41 12 6 0.00 -0.07 -0.01 0.00 0.10 0.02 -0.17 0.00 0.04 13 6 0.00 0.07 0.01 0.00 0.10 0.02 0.16 -0.02 0.06 14 6 0.00 -0.07 -0.01 0.00 -0.03 -0.01 -0.29 0.05 -0.22 15 1 0.02 0.43 0.08 -0.02 -0.57 -0.10 -0.18 -0.01 0.06 16 6 0.00 0.07 0.01 0.00 -0.03 0.00 0.32 0.02 -0.18 17 1 -0.02 -0.43 -0.07 -0.02 -0.56 -0.10 0.17 -0.02 0.08 18 6 0.00 0.00 0.00 0.00 -0.08 -0.01 0.01 0.02 -0.10 19 1 0.02 0.54 0.10 0.01 0.15 0.03 -0.23 0.08 -0.37 20 1 -0.02 -0.54 -0.10 0.01 0.13 0.02 0.28 0.05 -0.34 21 1 0.00 0.00 0.00 0.02 0.51 0.09 0.01 0.02 -0.12 40 41 42 A A A Frequencies -- 1021.5968 1047.9892 1052.7740 Red. masses -- 1.4656 4.3334 1.3541 Frc consts -- 0.9012 2.8041 0.8842 IR Inten -- 0.0080 22.1455 0.3400 Atom AN X Y Z X Y Z X Y Z 1 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 7 0.00 0.00 0.00 -0.01 -0.03 0.18 0.00 -0.01 0.00 12 6 0.00 -0.11 -0.02 0.18 0.02 -0.17 0.00 -0.03 0.00 13 6 0.00 0.11 0.02 -0.16 0.04 -0.19 0.00 -0.03 0.00 14 6 0.00 0.09 0.02 0.01 0.01 -0.06 0.00 0.09 0.01 15 1 0.02 0.52 0.09 0.06 0.07 -0.42 0.01 0.18 0.03 16 6 0.00 -0.09 -0.02 0.00 0.01 -0.06 0.00 0.09 0.02 17 1 -0.02 -0.53 -0.09 0.00 0.07 -0.43 0.01 0.18 0.03 18 6 0.00 0.00 0.00 -0.03 -0.06 0.36 -0.01 -0.12 -0.02 19 1 -0.02 -0.44 -0.08 0.15 0.04 -0.25 -0.02 -0.46 -0.08 20 1 0.02 0.43 0.08 -0.11 0.05 -0.27 -0.02 -0.47 -0.08 21 1 0.00 0.01 0.00 -0.03 -0.07 0.38 0.03 0.66 0.12 43 44 45 A A A Frequencies -- 1086.4110 1088.9993 1199.3793 Red. masses -- 1.8349 2.0019 1.0874 Frc consts -- 1.2760 1.3987 0.9216 IR Inten -- 2.7567 35.3805 1.7451 Atom AN X Y Z X Y Z X Y Z 1 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 7 -0.10 0.01 -0.01 0.00 0.01 -0.04 0.02 0.00 0.00 12 6 0.07 0.01 -0.10 0.15 0.00 -0.01 0.01 0.00 0.00 13 6 0.06 -0.02 0.11 -0.15 0.01 -0.03 0.01 0.00 0.00 14 6 0.07 -0.02 0.07 -0.14 0.01 0.01 0.02 0.00 -0.03 15 1 -0.08 0.07 -0.40 0.23 -0.03 0.11 0.06 -0.02 0.09 16 6 0.08 0.01 -0.07 0.14 -0.01 0.02 0.01 -0.01 0.03 17 1 -0.13 -0.06 0.39 -0.25 0.00 0.09 0.07 0.01 -0.08 18 6 -0.10 0.01 -0.01 0.00 0.01 -0.03 -0.06 0.00 0.00 19 1 -0.08 -0.06 0.33 -0.43 -0.06 0.45 0.27 0.06 -0.42 20 1 -0.04 0.06 -0.35 0.36 -0.10 0.49 0.21 -0.09 0.45 21 1 -0.57 0.03 -0.03 0.00 0.01 -0.04 -0.68 0.04 -0.04 46 47 48 A A A Frequencies -- 1249.0713 1311.5059 1395.8290 Red. masses -- 1.2455 9.1322 1.1997 Frc consts -- 1.1449 9.2548 1.3772 IR Inten -- 54.3952 0.0267 2.3677 Atom AN X Y Z X Y Z X Y Z 1 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 7 0.00 0.00 -0.02 0.43 -0.02 0.03 0.06 0.00 0.00 12 6 0.08 -0.01 0.05 -0.21 0.07 -0.32 0.02 -0.01 0.05 13 6 -0.08 0.00 0.04 -0.25 -0.04 0.29 0.02 0.01 -0.04 14 6 0.00 0.01 -0.04 -0.14 -0.03 0.23 -0.02 0.00 0.03 15 1 0.30 -0.09 0.45 -0.09 0.03 -0.15 -0.29 0.10 -0.49 16 6 0.00 0.01 -0.04 -0.11 0.05 -0.24 -0.01 0.01 -0.03 17 1 -0.37 -0.06 0.41 -0.11 -0.02 0.14 -0.36 -0.06 0.45 18 6 0.00 0.00 -0.01 0.27 -0.01 0.02 -0.07 0.00 0.00 19 1 0.21 0.06 -0.37 0.06 0.01 -0.10 0.17 0.04 -0.26 20 1 -0.16 0.08 -0.40 0.05 -0.02 0.11 0.13 -0.05 0.28 21 1 0.00 0.00 -0.01 -0.45 0.02 -0.03 0.34 -0.02 0.02 49 50 51 A A A Frequencies -- 1475.1586 1504.4168 1613.7361 Red. masses -- 2.0301 1.7964 5.5134 Frc consts -- 2.6029 2.3955 8.4593 IR Inten -- 32.9548 4.6619 0.6234 Atom AN X Y Z X Y Z X Y Z 1 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 7 0.13 -0.01 0.01 0.00 0.01 -0.07 0.20 -0.01 0.01 12 6 -0.06 -0.01 0.09 0.09 -0.02 0.09 -0.16 0.02 -0.10 13 6 -0.05 0.02 -0.10 -0.10 -0.01 0.08 -0.18 -0.01 0.08 14 6 0.02 0.02 -0.15 -0.10 -0.01 0.07 0.23 0.00 -0.07 15 1 -0.28 0.06 -0.26 -0.22 0.09 -0.48 0.04 -0.05 0.27 16 6 0.00 -0.03 0.15 0.09 -0.02 0.08 0.22 -0.03 0.09 17 1 -0.31 -0.03 0.22 0.29 0.07 -0.45 0.08 0.04 -0.26 18 6 0.07 0.00 0.00 0.01 0.01 -0.08 -0.41 0.02 -0.03 19 1 -0.27 -0.04 0.28 0.17 0.06 -0.37 0.08 -0.04 0.22 20 1 -0.23 0.07 -0.32 -0.11 0.07 -0.39 0.11 0.03 -0.21 21 1 -0.54 0.03 -0.03 0.01 0.02 -0.10 0.57 -0.03 0.04 52 53 54 A A A Frequencies -- 1628.6499 3211.0956 3216.4813 Red. masses -- 5.0910 1.0878 1.0889 Frc consts -- 7.9563 6.6088 6.6373 IR Inten -- 34.3056 2.9743 2.7191 Atom AN X Y Z X Y Z X Y Z 1 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 7 0.01 0.02 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.05 -0.05 0.26 0.02 0.00 -0.01 -0.04 0.00 0.03 13 6 -0.08 -0.04 0.25 -0.02 0.00 -0.01 -0.04 0.01 -0.03 14 6 0.10 0.05 -0.28 -0.03 0.00 -0.02 0.03 0.00 0.01 15 1 -0.27 0.06 -0.25 -0.23 -0.01 0.13 0.52 0.03 -0.29 16 6 -0.06 0.05 -0.29 0.03 0.00 -0.02 0.03 0.00 -0.01 17 1 0.31 0.02 -0.22 0.24 -0.04 0.17 0.49 -0.09 0.36 18 6 -0.01 -0.03 0.16 0.00 -0.01 0.06 0.00 0.00 0.00 19 1 -0.28 -0.04 0.28 0.36 -0.06 0.22 -0.31 0.05 -0.19 20 1 0.23 -0.07 0.31 -0.41 -0.01 0.18 -0.32 -0.01 0.14 21 1 -0.01 -0.03 0.19 0.05 0.11 -0.66 0.00 -0.01 0.03 55 56 57 A A A Frequencies -- 3224.0283 3237.7542 3248.1142 Red. masses -- 1.0948 1.0972 1.1028 Frc consts -- 6.7049 6.7769 6.8553 IR Inten -- 0.4565 21.6877 31.5291 Atom AN X Y Z X Y Z X Y Z 1 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.05 0.00 0.03 0.03 0.00 -0.02 -0.02 0.00 0.02 13 6 0.04 -0.01 0.03 0.02 0.00 0.02 0.02 0.00 0.02 14 6 0.01 0.00 0.00 0.04 -0.01 0.03 -0.04 0.01 -0.03 15 1 0.51 0.03 -0.28 -0.31 -0.02 0.18 0.26 0.01 -0.15 16 6 -0.01 0.00 0.00 0.05 0.00 -0.02 0.05 0.00 -0.02 17 1 -0.45 0.08 -0.33 -0.28 0.05 -0.21 -0.23 0.04 -0.17 18 6 0.00 -0.01 0.05 0.00 0.00 0.00 0.00 0.01 -0.04 19 1 -0.07 0.01 -0.04 -0.51 0.08 -0.31 0.47 -0.07 0.29 20 1 0.05 0.00 -0.02 -0.56 -0.02 0.25 -0.50 -0.02 0.22 21 1 0.04 0.10 -0.56 0.00 0.00 0.01 -0.03 -0.08 0.46 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 47 and mass 106.90509 Atom 2 has atomic number 47 and mass 106.90509 Atom 3 has atomic number 47 and mass 106.90509 Atom 4 has atomic number 47 and mass 106.90509 Atom 5 has atomic number 47 and mass 106.90509 Atom 6 has atomic number 47 and mass 106.90509 Atom 7 has atomic number 47 and mass 106.90509 Atom 8 has atomic number 47 and mass 106.90509 Atom 9 has atomic number 47 and mass 106.90509 Atom 10 has atomic number 47 and mass 106.90509 Atom 11 has atomic number 7 and mass 14.00307 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Molecular mass: 1148.09310 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- ****************************** X 0.03879 0.32676 0.94431 Y 0.12189 0.93642 -0.32903 Z 0.99178 -0.12787 0.00351 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.00673 0.00250 0.00229 Rotational constants (GHZ): 0.14033 0.05215 0.04763 Zero-point vibrational energy 249661.1 (Joules/Mol) 59.67044 (Kcal/Mol) Warning -- explicit consideration of 32 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 8.55 10.75 14.06 30.64 50.67 (Kelvin) 57.56 64.31 69.24 74.29 82.96 89.33 92.30 99.29 105.05 109.22 113.18 115.46 120.43 133.89 144.71 149.96 152.34 156.81 170.83 178.05 183.93 195.61 207.23 210.33 239.05 564.20 624.98 912.86 959.60 1053.52 1123.96 1320.87 1405.15 1448.89 1469.85 1507.82 1514.71 1563.10 1566.83 1725.64 1797.13 1886.96 2008.28 2122.42 2164.52 2321.80 2343.26 4620.04 4627.79 4638.65 4658.40 4673.31 Zero-point correction= 0.095091 (Hartree/Particle) Thermal correction to Energy= 0.122648 Thermal correction to Enthalpy= 0.123592 Thermal correction to Gibbs Free Energy= 0.018713 Sum of electronic and zero-point Energies= -1706.215011 Sum of electronic and thermal Energies= -1706.187453 Sum of electronic and thermal Enthalpies= -1706.186509 Sum of electronic and thermal Free Energies= -1706.291388 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 76.963 74.558 220.737 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 46.993 Rotational 0.889 2.981 38.064 Vibrational 75.185 68.596 135.680 Vibration 1 0.593 1.987 9.046 Vibration 2 0.593 1.987 8.590 Vibration 3 0.593 1.987 8.057 Vibration 4 0.593 1.985 6.510 Vibration 5 0.594 1.982 5.511 Vibration 6 0.594 1.981 5.259 Vibration 7 0.595 1.980 5.039 Vibration 8 0.595 1.978 4.893 Vibration 9 0.596 1.977 4.754 Vibration 10 0.596 1.974 4.536 Vibration 11 0.597 1.972 4.390 Vibration 12 0.597 1.971 4.325 Vibration 13 0.598 1.969 4.181 Vibration 14 0.599 1.967 4.070 Vibration 15 0.599 1.965 3.994 Vibration 16 0.600 1.964 3.924 Vibration 17 0.600 1.963 3.885 Vibration 18 0.601 1.960 3.802 Vibration 19 0.602 1.954 3.595 Vibration 20 0.604 1.949 3.443 Vibration 21 0.605 1.946 3.374 Vibration 22 0.605 1.945 3.343 Vibration 23 0.606 1.942 3.287 Vibration 24 0.609 1.934 3.121 Vibration 25 0.610 1.929 3.041 Vibration 26 0.611 1.925 2.978 Vibration 27 0.614 1.917 2.860 Vibration 28 0.616 1.909 2.750 Vibration 29 0.617 1.907 2.721 Vibration 30 0.624 1.884 2.479 Vibration 31 0.760 1.487 0.992 Vibration 32 0.795 1.395 0.844 Q Log10(Q) Ln(Q) Total Bot 0.246943D-08 -8.607403 -19.819279 Total V=0 0.135295D+36 35.131282 80.892766 Vib (Bot) 0.347414D-25 -25.459152 -58.621865 Vib (Bot) 1 0.348782D+02 1.542554 3.551861 Vib (Bot) 2 0.277244D+02 1.442863 3.322315 Vib (Bot) 3 0.212081D+02 1.326502 3.054384 Vib (Bot) 4 0.972768D+01 0.988009 2.274976 Vib (Bot) 5 0.587666D+01 0.769131 1.770989 Vib (Bot) 6 0.517145D+01 0.713612 1.643152 Vib (Bot) 7 0.462752D+01 0.665349 1.532022 Vib (Bot) 8 0.429646D+01 0.633111 1.457791 Vib (Bot) 9 0.400323D+01 0.602410 1.387101 Vib (Bot) 10 0.358240D+01 0.554174 1.276032 Vib (Bot) 11 0.332530D+01 0.521831 1.201559 Vib (Bot) 12 0.321736D+01 0.507500 1.168562 Vib (Bot) 13 0.298898D+01 0.475523 1.094932 Vib (Bot) 14 0.282343D+01 0.450777 1.037953 Vib (Bot) 15 0.271469D+01 0.433720 0.998677 Vib (Bot) 16 0.261845D+01 0.418045 0.962583 Vib (Bot) 17 0.256611D+01 0.409275 0.942390 Vib (Bot) 18 0.245887D+01 0.390735 0.899701 Vib (Bot) 19 0.220817D+01 0.344032 0.792162 Vib (Bot) 20 0.204022D+01 0.309677 0.713057 Vib (Bot) 21 0.196744D+01 0.293902 0.676734 Vib (Bot) 22 0.193603D+01 0.286912 0.660638 Vib (Bot) 23 0.187957D+01 0.274057 0.631041 Vib (Bot) 24 0.172165D+01 0.235945 0.543283 Vib (Bot) 25 0.164994D+01 0.217469 0.500740 Vib (Bot) 26 0.159561D+01 0.202926 0.467255 Vib (Bot) 27 0.149721D+01 0.175283 0.403603 Vib (Bot) 28 0.141015D+01 0.149265 0.343696 Vib (Bot) 29 0.138858D+01 0.142572 0.328285 Vib (Bot) 30 0.121446D+01 0.084385 0.194303 Vib (Bot) 31 0.457118D+00 -0.339971 -0.782813 Vib (Bot) 32 0.399739D+00 -0.398224 -0.916944 Vib (V=0) 0.190341D+19 18.279533 42.090180 Vib (V=0) 1 0.353818D+02 1.548779 3.566196 Vib (V=0) 2 0.282290D+02 1.450695 3.340348 Vib (V=0) 3 0.217140D+02 1.336740 3.077958 Vib (V=0) 4 0.102405D+02 1.010322 2.326353 Vib (V=0) 5 0.639789D+01 0.806037 1.855969 Vib (V=0) 6 0.569556D+01 0.755536 1.739687 Vib (V=0) 7 0.515446D+01 0.712183 1.639862 Vib (V=0) 8 0.482545D+01 0.683538 1.573905 Vib (V=0) 9 0.453433D+01 0.656513 1.511678 Vib (V=0) 10 0.411712D+01 0.614594 1.415154 Vib (V=0) 11 0.386268D+01 0.586889 1.351361 Vib (V=0) 12 0.375598D+01 0.574723 1.323350 Vib (V=0) 13 0.353051D+01 0.547838 1.261443 Vib (V=0) 14 0.336736D+01 0.527290 1.214130 Vib (V=0) 15 0.326035D+01 0.513264 1.181834 Vib (V=0) 16 0.316576D+01 0.500478 1.152394 Vib (V=0) 17 0.311437D+01 0.493370 1.136026 Vib (V=0) 18 0.300919D+01 0.478449 1.101671 Vib (V=0) 19 0.276407D+01 0.441549 1.016703 Vib (V=0) 20 0.260059D+01 0.415072 0.955740 Vib (V=0) 21 0.252998D+01 0.403117 0.928212 Vib (V=0) 22 0.249955D+01 0.397862 0.916111 Vib (V=0) 23 0.244493D+01 0.388267 0.894018 Vib (V=0) 24 0.229278D+01 0.360363 0.829767 Vib (V=0) 25 0.222404D+01 0.347142 0.799325 Vib (V=0) 26 0.217211D+01 0.336883 0.775701 Vib (V=0) 27 0.207849D+01 0.317748 0.731642 Vib (V=0) 28 0.199617D+01 0.300197 0.691230 Vib (V=0) 29 0.197586D+01 0.295756 0.681004 Vib (V=0) 30 0.181336D+01 0.258485 0.595183 Vib (V=0) 31 0.117746D+01 0.070948 0.163363 Vib (V=0) 32 0.114015D+01 0.056962 0.131159 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.152905D+10 9.184421 21.147910 Rotational 0.464866D+08 7.667328 17.654676 Ag10pyr IR Spectrum 33333 11 11 1 1 1 1 111111 22222 66 54 3 3 2 1 0000009 977664311111111111 43211 21 07 9 1 4 9 8854207 18363396443221000098877766655444321 88461 94 45 6 2 9 9 9638277 8127442664684996413409639428285051076 XXXXX XX XX X X X XXXX XX XX XX XXXXXXXXXXXXXXXX X XXXX XXX XX X XX X X X X XX X X XX X X X X X X XX X X XX X X X X X X XX X XX X X X X X X XX X XX X X X X X X XX X XX X X X X X X XX X XX X X X X X X XX X X X X X X X XX X X X X X X X XX X X X X X X X XX X X X X X XX X X X XX X X XX X X XX X X X X X X X X X X X X ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000000301 -0.000000147 -0.000000030 2 47 0.000000139 -0.000000526 0.000000066 3 47 0.000000423 0.000000216 -0.000000112 4 47 0.000000490 -0.000000992 0.000000088 5 47 0.000001389 -0.000000277 -0.000000197 6 47 0.000000585 0.000000335 -0.000000165 7 47 0.000000850 -0.000000802 -0.000000013 8 47 -0.000000268 -0.000000547 0.000000147 9 47 -0.000000493 0.000000525 -0.000000006 10 47 -0.000000550 -0.000000483 0.000000187 11 7 -0.000000023 0.000000083 -0.000000015 12 6 -0.000000159 -0.000000318 0.000000095 13 6 -0.000000109 0.000000623 -0.000000090 14 6 -0.000000367 -0.000000192 0.000000097 15 1 -0.000000107 -0.000000744 0.000000150 16 6 -0.000000297 0.000000781 -0.000000080 17 1 0.000000005 0.000000931 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BUT WITHOUT IT, WE GO NOWHERE. -- CARL SAGAN (COSMOS) Leave Link 9999 at Sun Sep 21 07:13:36 2008, MaxMem= 1009254400 cpu: 0.6 Job cpu time: 1 days 18 hours 8 minutes 48.9 seconds. File lengths (MBytes): RWF= 377 Int= 0 D2E= 0 Chk= 334 Scr= 1 Normal termination of Gaussian 03 at Sun Sep 21 07:13:36 2008.