Entering Gaussian System, Link 0=g03 Input=pyridine4Pd.gjf Output=pyridine4Pd.log Initial command: /usr/local/gaussian/g03/l1.exe /tmp/Gau-5166.inp -scrdir=/tmp/ Entering Link 1 = /usr/local/gaussian/g03/l1.exe PID= 5167. 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.01, 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: IA32L-G03RevD.01 13-Oct-2005 19-Jan-2008 ****************************************** %chk=pyridine4Pd.chk %mem=6MW %nproc=2 Will use up to 2 processors via shared memory. ------------------------------------------------------- # B3LYP/LANL2DZ OPT geom=connectivity nosymm Freq=Raman ------------------------------------------------------- 1/14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,15=1,17=6,18=5,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/14=-1,18=20/3(3); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110,15=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 N 1 B5 2 A4 3 D3 0 H 3 B6 2 A5 1 D4 0 H 1 B7 6 A6 5 D5 0 H 2 B8 1 A7 6 D6 0 H 4 B9 3 A8 2 D7 0 H 5 B10 4 A9 3 D8 0 Pd 6 B11 1 A10 2 D9 0 Pd 6 B12 1 A11 2 D10 0 Pd 6 B13 1 A12 2 D11 0 Pd 6 B14 1 A13 2 D12 0 Variables: B1 1.40405 B2 1.40803 B3 1.40709 B4 1.40455 B5 1.36105 B6 1.08653 B7 1.08531 B8 1.08542 B9 1.0853 B10 1.08636 B11 2.27777 B12 4.944 B13 4.39491 B14 5.26496 A1 118.84855 A2 118.93499 A3 119.06385 A4 122.19755 A5 120.51724 A6 116.63505 A7 119.80223 A8 121.41293 A9 121.53303 A10 123.87747 A11 123.2779 A12 158.22402 A13 171.53726 D1 0.00612 D2 -0.00058 D3 -0.00464 D4 -179.99462 D5 179.99205 D6 179.99192 D7 -179.99737 D8 179.99009 D9 179.95187 D10 179.93953 D11 -179.83449 D12 -1.67012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.404 estimate D2E/DX2 ! ! R2 R(1,6) 1.3611 estimate D2E/DX2 ! ! R3 R(1,8) 1.0853 estimate D2E/DX2 ! ! R4 R(2,3) 1.408 estimate D2E/DX2 ! ! R5 R(2,9) 1.0854 estimate D2E/DX2 ! ! R6 R(3,4) 1.4071 estimate D2E/DX2 ! ! R7 R(3,7) 1.0865 estimate D2E/DX2 ! ! R8 R(4,5) 1.4046 estimate D2E/DX2 ! ! R9 R(4,10) 1.0853 estimate D2E/DX2 ! ! R10 R(5,6) 1.363 estimate D2E/DX2 ! ! R11 R(5,11) 1.0864 estimate D2E/DX2 ! ! R12 R(6,12) 2.2778 estimate D2E/DX2 ! ! R13 R(6,13) 4.944 estimate D2E/DX2 ! ! R14 R(6,14) 4.3949 estimate D2E/DX2 ! ! R15 R(6,15) 5.265 estimate D2E/DX2 ! ! R16 R(12,13) 2.6665 estimate D2E/DX2 ! ! R17 R(12,14) 2.8237 estimate D2E/DX2 ! ! R18 R(13,14) 2.8526 estimate D2E/DX2 ! ! R19 R(14,15) 2.6557 estimate D2E/DX2 ! ! A1 A(2,1,6) 122.1976 estimate D2E/DX2 ! ! A2 A(2,1,8) 121.1674 estimate D2E/DX2 ! ! A3 A(6,1,8) 116.635 estimate D2E/DX2 ! ! A4 A(1,2,3) 118.8486 estimate D2E/DX2 ! ! A5 A(1,2,9) 119.8022 estimate D2E/DX2 ! ! A6 A(3,2,9) 121.3492 estimate D2E/DX2 ! ! A7 A(2,3,4) 118.935 estimate D2E/DX2 ! ! A8 A(2,3,7) 120.5172 estimate D2E/DX2 ! ! A9 A(4,3,7) 120.5478 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.0638 estimate D2E/DX2 ! ! A11 A(3,4,10) 121.4129 estimate D2E/DX2 ! ! A12 A(5,4,10) 119.5232 estimate D2E/DX2 ! ! A13 A(4,5,6) 121.9248 estimate D2E/DX2 ! ! A14 A(4,5,11) 121.533 estimate D2E/DX2 ! ! A15 A(6,5,11) 116.5422 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.0303 estimate D2E/DX2 ! ! A17 A(1,6,12) 123.8775 estimate D2E/DX2 ! ! A18 A(1,6,13) 123.2779 estimate D2E/DX2 ! ! A19 A(1,6,14) 158.224 estimate D2E/DX2 ! ! A20 A(1,6,15) 171.5373 estimate D2E/DX2 ! ! A21 A(5,6,12) 117.0922 estimate D2E/DX2 ! ! A22 A(5,6,13) 117.6918 estimate D2E/DX2 ! ! A23 A(5,6,14) 82.7456 estimate D2E/DX2 ! ! A24 A(5,6,15) 52.5109 estimate D2E/DX2 ! ! A25 A(12,6,15) 64.5822 estimate D2E/DX2 ! ! A26 A(13,6,15) 65.1818 estimate D2E/DX2 ! ! A27 A(12,14,15) 120.3928 estimate D2E/DX2 ! ! A28 L(13,14,15,-2,-1) 183.5731 estimate D2E/DX2 ! ! A29 L(13,14,15,-3,-2) 179.7504 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.0046 estimate D2E/DX2 ! ! D2 D(6,1,2,9) 179.9919 estimate D2E/DX2 ! ! D3 D(8,1,2,3) -179.9992 estimate D2E/DX2 ! ! D4 D(8,1,2,9) -0.0026 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.0027 estimate D2E/DX2 ! ! D6 D(2,1,6,12) 179.9519 estimate D2E/DX2 ! ! D7 D(2,1,6,13) 179.9395 estimate D2E/DX2 ! ! D8 D(2,1,6,14) -179.8345 estimate D2E/DX2 ! ! D9 D(2,1,6,15) -1.6701 estimate D2E/DX2 ! ! D10 D(8,1,6,5) 179.9921 estimate D2E/DX2 ! ! D11 D(8,1,6,12) -0.0534 estimate D2E/DX2 ! ! D12 D(8,1,6,13) -0.0657 estimate D2E/DX2 ! ! D13 D(8,1,6,14) 0.1603 estimate D2E/DX2 ! ! D14 D(8,1,6,15) 178.3246 estimate D2E/DX2 ! ! D15 D(1,2,3,4) 0.0061 estimate D2E/DX2 ! ! D16 D(1,2,3,7) -179.9946 estimate D2E/DX2 ! ! D17 D(9,2,3,4) -179.9904 estimate D2E/DX2 ! ! D18 D(9,2,3,7) 0.0089 estimate D2E/DX2 ! ! D19 D(2,3,4,5) -0.0006 estimate D2E/DX2 ! ! D20 D(2,3,4,10) -179.9974 estimate D2E/DX2 ! ! D21 D(7,3,4,5) -179.9998 estimate D2E/DX2 ! ! D22 D(7,3,4,10) 0.0034 estimate D2E/DX2 ! ! D23 D(3,4,5,6) -0.007 estimate D2E/DX2 ! ! D24 D(3,4,5,11) 179.9901 estimate D2E/DX2 ! ! D25 D(10,4,5,6) 179.9899 estimate D2E/DX2 ! ! D26 D(10,4,5,11) -0.0131 estimate D2E/DX2 ! ! D27 D(4,5,6,1) 0.0086 estimate D2E/DX2 ! ! D28 D(4,5,6,12) -179.949 estimate D2E/DX2 ! ! D29 D(4,5,6,13) -179.9369 estimate D2E/DX2 ! ! D30 D(4,5,6,14) 179.9457 estimate D2E/DX2 ! ! D31 D(4,5,6,15) 179.6994 estimate D2E/DX2 ! ! D32 D(11,5,6,1) -179.9886 estimate D2E/DX2 ! ! D33 D(11,5,6,12) 0.0538 estimate D2E/DX2 ! ! D34 D(11,5,6,13) 0.0659 estimate D2E/DX2 ! ! D35 D(11,5,6,14) -0.0515 estimate D2E/DX2 ! ! D36 D(11,5,6,15) -0.2978 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 94 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.404046 3 6 0 1.233293 0.000000 2.083416 4 6 0 2.423746 0.000131 1.333270 5 6 0 2.346501 0.000246 -0.069158 6 7 0 1.151746 0.000093 -0.725224 7 1 0 1.264933 -0.000088 3.169489 8 1 0 -0.928659 0.000014 -0.561694 9 1 0 -0.941866 0.000057 1.943506 10 1 0 3.396106 0.000094 1.815332 11 1 0 3.239802 0.000510 -0.687378 12 46 0 1.218521 -0.001490 -3.002014 13 46 0 1.244964 -0.004262 -5.668347 14 46 0 3.736658 0.005012 -4.279585 15 46 0 5.971208 0.023066 -2.844670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404046 0.000000 3 C 2.421081 1.408033 0.000000 4 C 2.766252 2.424779 1.407088 0.000000 5 C 2.347520 2.770631 2.423387 1.404554 0.000000 6 N 1.361054 2.420807 2.809824 2.419790 1.363035 7 H 3.412582 2.171830 1.086534 2.171301 3.414473 8 H 1.085315 2.174061 3.416233 3.850910 3.311988 9 H 2.159706 1.085417 2.179654 3.420487 3.855409 10 H 3.850840 3.420920 2.179364 1.085297 2.157075 11 H 3.311919 3.856212 3.421020 2.179212 1.086362 12 Pd 3.239889 4.571450 5.085451 4.499695 3.142290 13 Pd 5.803457 7.181135 7.751773 7.100154 5.706516 14 Pd 5.681328 6.801933 6.837737 5.764365 4.433989 15 Pd 6.614228 7.328537 6.836257 5.480894 4.565358 6 7 8 9 10 6 N 0.000000 7 H 3.896358 0.000000 8 H 2.086822 4.328230 0.000000 9 H 3.391951 2.524480 2.505235 0.000000 10 H 3.389924 2.525003 4.934962 4.339865 0.000000 11 H 2.088399 4.333074 4.170356 4.940435 2.507586 12 Pd 2.277769 6.171678 3.250469 5.396799 5.286653 13 Pd 4.944004 8.837860 5.550005 7.919757 7.786713 14 Pd 4.394915 7.848449 5.965561 7.785594 6.104426 15 Pd 5.264960 7.636732 7.267784 8.409385 5.324219 11 12 13 14 15 11 H 0.000000 12 Pd 3.072966 0.000000 13 Pd 5.365581 2.666466 0.000000 14 Pd 3.626409 2.823693 2.852592 0.000000 15 Pd 3.480661 4.755355 5.505569 2.655659 0.000000 Symmetry turned off by external request. Stoichiometry C5H5NPd4 Framework group C1[X(C5H5NPd4)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 0.2664062 0.2377076 0.1256203 Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 152 basis functions, 370 primitive gaussians, 160 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 838.8433849536 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2565 LenP2D= 11676. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 152 RedAO= T NBF= 152 NBsUse= 152 1.00D-06 NBFU= 152 Defaulting to unpruned grid for atomic number 46. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.62D-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 46. Defaulting to unpruned grid for atomic number 46. 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. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. EnCoef did 2 forward-backward iterations EnCoef did 3 forward-backward iterations EnCoef did 2 forward-backward iterations EnCoef did 6 forward-backward iterations Restarting incremental Fock formation. SCF Done: E(RB+HF-LYP) = -755.208051208 A.U. after 26 cycles Convg = 0.8256D-08 -V/T = 2.7481 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.39436 -10.26697 -10.26239 -10.24741 -10.24003 Alpha occ. eigenvalues -- -10.23785 -3.28914 -3.28126 -3.27281 -3.24418 Alpha occ. eigenvalues -- -2.02418 -2.01541 -2.01118 -2.00456 -2.00253 Alpha occ. eigenvalues -- -1.99437 -1.99262 -1.98865 -1.98498 -1.97439 Alpha occ. eigenvalues -- -1.96647 -1.96489 -0.98711 -0.83934 -0.80052 Alpha occ. eigenvalues -- -0.66783 -0.66301 -0.56376 -0.51749 -0.50363 Alpha occ. eigenvalues -- -0.46783 -0.44575 -0.43317 -0.40092 -0.33924 Alpha occ. eigenvalues -- -0.32602 -0.29862 -0.27222 -0.24957 -0.24402 Alpha occ. eigenvalues -- -0.23641 -0.22995 -0.22974 -0.22391 -0.22207 Alpha occ. eigenvalues -- -0.20737 -0.20735 -0.20631 -0.19869 -0.19808 Alpha occ. eigenvalues -- -0.19691 -0.19029 -0.18988 -0.18673 -0.18120 Alpha occ. eigenvalues -- -0.18084 -0.17050 Alpha virt. eigenvalues -- -0.12318 -0.10627 -0.06783 -0.04876 -0.03939 Alpha virt. eigenvalues -- -0.03348 -0.01185 0.00068 0.01324 0.01868 Alpha virt. eigenvalues -- 0.02797 0.04533 0.04943 0.06033 0.06407 Alpha virt. eigenvalues -- 0.06829 0.06898 0.08487 0.09339 0.10916 Alpha virt. eigenvalues -- 0.11915 0.12091 0.12807 0.13486 0.14447 Alpha virt. eigenvalues -- 0.14497 0.15017 0.15584 0.18007 0.18460 Alpha virt. eigenvalues -- 0.19657 0.19663 0.21770 0.23137 0.24006 Alpha virt. eigenvalues -- 0.26420 0.26861 0.28925 0.29825 0.32880 Alpha virt. eigenvalues -- 0.34266 0.34901 0.35114 0.36856 0.36996 Alpha virt. eigenvalues -- 0.39302 0.40624 0.41405 0.42108 0.42424 Alpha virt. eigenvalues -- 0.44776 0.46768 0.51807 0.52383 0.53144 Alpha virt. eigenvalues -- 0.54328 0.55626 0.55712 0.57462 0.58402 Alpha virt. eigenvalues -- 0.60013 0.61203 0.62716 0.63159 0.63755 Alpha virt. eigenvalues -- 0.65478 0.66709 0.67885 0.70399 0.71732 Alpha virt. eigenvalues -- 0.73905 0.79403 0.81806 0.82609 0.84523 Alpha virt. eigenvalues -- 0.85766 0.88260 0.91561 0.93256 1.00709 Alpha virt. eigenvalues -- 1.03477 1.05776 1.07654 1.09911 1.11985 Alpha virt. eigenvalues -- 1.14424 1.18922 1.23186 1.38527 1.45740 Alpha virt. eigenvalues -- 1.69177 2.43250 3.18741 3.29065 4.11322 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.268650 0.454839 -0.075938 -0.018375 -0.195238 0.443594 2 C 0.454839 5.073568 0.522962 -0.056865 -0.020536 -0.043777 3 C -0.075938 0.522962 5.007786 0.521466 -0.070997 -0.032799 4 C -0.018375 -0.056865 0.521466 5.102070 0.425233 -0.045711 5 C -0.195238 -0.020536 -0.070997 0.425233 5.285792 0.428367 6 N 0.443594 -0.043777 -0.032799 -0.045711 0.428367 6.357387 7 H 0.004140 -0.024686 0.324662 -0.024519 0.003894 -0.000242 8 H 0.330965 -0.042615 0.004998 -0.001097 0.006033 -0.023827 9 H -0.019349 0.316377 -0.015316 0.004178 0.000868 0.003255 10 H 0.000809 0.004361 -0.017336 0.317126 -0.018895 0.003258 11 H 0.005759 -0.001035 0.004723 -0.042206 0.331121 -0.024036 12 Pd -0.009018 -0.000267 -0.003470 0.002985 -0.009133 0.111939 13 Pd 0.000042 0.000166 -0.000117 0.000017 -0.001054 -0.000373 14 Pd -0.000050 0.000209 0.000413 0.000253 -0.000272 0.003122 15 Pd 0.000102 -0.000023 0.000052 -0.000211 -0.001221 -0.001934 7 8 9 10 11 12 1 C 0.004140 0.330965 -0.019349 0.000809 0.005759 -0.009018 2 C -0.024686 -0.042615 0.316377 0.004361 -0.001035 -0.000267 3 C 0.324662 0.004998 -0.015316 -0.017336 0.004723 -0.003470 4 C -0.024519 -0.001097 0.004178 0.317126 -0.042206 0.002985 5 C 0.003894 0.006033 0.000868 -0.018895 0.331121 -0.009133 6 N -0.000242 -0.023827 0.003255 0.003258 -0.024036 0.111939 7 H 0.476749 -0.000070 -0.001624 -0.001653 -0.000062 0.000542 8 H -0.000070 0.471931 0.001371 0.000002 -0.000078 0.004487 9 H -0.001624 0.001371 0.471168 -0.000087 0.000002 0.000851 10 H -0.001653 0.000002 -0.000087 0.470776 0.001345 0.000446 11 H -0.000062 -0.000078 0.000002 0.001345 0.444389 0.002565 12 Pd 0.000542 0.004487 0.000851 0.000446 0.002565 17.651540 13 Pd 0.000007 -0.001027 -0.000025 0.000014 0.000436 0.156062 14 Pd -0.000071 0.000209 0.000055 -0.000157 0.000167 0.118539 15 Pd -0.000017 0.000027 -0.000006 0.000969 0.007838 0.009262 13 14 15 1 C 0.000042 -0.000050 0.000102 2 C 0.000166 0.000209 -0.000023 3 C -0.000117 0.000413 0.000052 4 C 0.000017 0.000253 -0.000211 5 C -0.001054 -0.000272 -0.001221 6 N -0.000373 0.003122 -0.001934 7 H 0.000007 -0.000071 -0.000017 8 H -0.001027 0.000209 0.000027 9 H -0.000025 0.000055 -0.000006 10 H 0.000014 -0.000157 0.000969 11 H 0.000436 0.000167 0.007838 12 Pd 0.156062 0.118539 0.009262 13 Pd 17.791007 0.071639 0.023706 14 Pd 0.071639 17.744100 0.103916 15 Pd 0.023706 0.103916 17.904423 Mulliken atomic charges: 1 1 C -0.190932 2 C -0.182681 3 C -0.171088 4 C -0.184343 5 C -0.163961 6 N -0.178223 7 H 0.242949 8 H 0.248691 9 H 0.238283 10 H 0.239021 11 H 0.269072 12 Pd -0.037330 13 Pd -0.040501 14 Pd -0.042073 15 Pd -0.046884 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.057758 2 C 0.055602 3 C 0.071861 4 C 0.054679 5 C 0.105111 6 N -0.178223 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Pd -0.037330 13 Pd -0.040501 14 Pd -0.042073 15 Pd -0.046884 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 8633.7234 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4256 Y= -0.0030 Z= 5.9080 Tot= 6.0775 Quadrupole moment (field-independent basis, Debye-Ang): XX= -106.5435 YY= -119.1528 ZZ= -119.2460 XY= 0.0225 XZ= 13.3535 YZ= 0.0217 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.4373 YY= -4.1720 ZZ= -4.2653 XY= 0.0225 XZ= 13.3535 YZ= 0.0217 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -776.1726 YYY= -1.2916 ZZZ= 896.7479 XYY= -288.1849 XXY= -0.2021 XXZ= 307.1333 XZZ= -314.5729 YZZ= -0.5680 YYZ= 294.2377 XYZ= -0.0552 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6278.6500 YYYY= -150.4362 ZZZZ= -8309.8021 XXXY= -6.6448 XXXZ= 2424.6195 YYYX= -8.5511 YYYZ= 3.3759 ZZZX= 2668.9460 ZZZY= 4.2031 XXYY= -1177.1451 XXZZ= -2565.7272 YYZZ= -1483.2856 XXYZ= 0.5283 YYXZ= 846.1793 ZZXY= -2.7186 N-N= 8.388433849536D+02 E-N=-3.339970703288D+03 KE= 4.320175800927D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2565 LenP2D= 11676. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000546321 0.000006762 -0.002308899 2 6 0.001183577 0.000003463 -0.000121340 3 6 -0.000375966 -0.000000824 0.000886563 4 6 -0.000420708 -0.000003334 -0.000820797 5 6 0.000419493 0.000002453 0.000387920 6 7 0.006125622 -0.000005760 -0.016380448 7 1 -0.000032405 0.000001169 0.000061423 8 1 0.000367980 -0.000003510 -0.000515463 9 1 -0.000043252 -0.000004682 -0.000184214 10 1 0.000050329 0.000005370 0.000165562 11 1 -0.001363814 -0.000004925 -0.000096164 12 46 0.008884425 0.000034386 -0.000541886 13 46 0.012350253 0.000061466 0.018026780 14 46 -0.023646590 -0.000063761 0.001238099 15 46 -0.002952623 -0.000028273 0.000202865 ------------------------------------------------------------------- Cartesian Forces: Max 0.023646590 RMS 0.005663757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014231111 RMS 0.002356870 Search for a local minimum. Step number 1 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.01231 0.01989 0.02000 0.02010 0.02013 Eigenvalues --- 0.02084 0.02132 0.02149 0.02169 0.02195 Eigenvalues --- 0.02199 0.02206 0.03143 0.06208 0.07135 Eigenvalues --- 0.08834 0.10989 0.12199 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16507 0.22000 Eigenvalues --- 0.22000 0.23993 0.24994 0.35216 0.35236 Eigenvalues --- 0.35348 0.35360 0.35362 0.41026 0.41359 Eigenvalues --- 0.44508 0.44916 0.50300 0.519201000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.61014241D-03. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.651 Iteration 1 RMS(Cart)= 0.02461007 RMS(Int)= 0.00002786 Iteration 2 RMS(Cart)= 0.00001370 RMS(Int)= 0.00001984 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001984 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65326 0.00012 0.00000 0.00015 0.00015 2.65341 R2 2.57202 -0.00190 0.00000 -0.00243 -0.00243 2.56959 R3 2.05095 -0.00005 0.00000 -0.00009 -0.00009 2.05086 R4 2.66080 -0.00017 0.00000 -0.00013 -0.00013 2.66067 R5 2.05114 -0.00006 0.00000 -0.00010 -0.00010 2.05104 R6 2.65901 0.00026 0.00000 0.00051 0.00051 2.65952 R7 2.05325 0.00006 0.00000 0.00011 0.00011 2.05336 R8 2.65422 -0.00015 0.00000 -0.00019 -0.00019 2.65403 R9 2.05091 0.00012 0.00000 0.00022 0.00022 2.05113 R10 2.57576 -0.00105 0.00000 -0.00138 -0.00138 2.57439 R11 2.05293 -0.00107 0.00000 -0.00192 -0.00192 2.05100 R12 4.30436 -0.00605 0.00000 -0.08350 -0.08349 4.22087 R13 9.34281 -0.00869 0.00000 -0.14112 -0.14113 9.20168 R14 8.30519 -0.00488 0.00000 -0.13663 -0.13663 8.16855 R15 9.94933 -0.00252 0.00000 -0.12416 -0.12415 9.82518 R16 5.03889 -0.00256 0.00000 -0.05780 -0.05781 4.98109 R17 5.33601 -0.00929 0.00000 -0.09474 -0.09473 5.24128 R18 5.39062 -0.01423 0.00000 -0.12822 -0.12820 5.26242 R19 5.01847 -0.00047 0.00000 -0.00837 -0.00838 5.01009 A1 2.13275 -0.00032 0.00000 -0.00125 -0.00125 2.13150 A2 2.11477 0.00080 0.00000 0.00311 0.00311 2.11788 A3 2.03567 -0.00048 0.00000 -0.00185 -0.00185 2.03381 A4 2.07430 0.00042 0.00000 0.00138 0.00138 2.07568 A5 2.09094 -0.00039 0.00000 -0.00138 -0.00138 2.08957 A6 2.11794 -0.00003 0.00000 -0.00001 -0.00001 2.11794 A7 2.07581 -0.00072 0.00000 -0.00155 -0.00155 2.07426 A8 2.10342 0.00033 0.00000 0.00067 0.00067 2.10410 A9 2.10396 0.00039 0.00000 0.00087 0.00087 2.10483 A10 2.07806 0.00001 0.00000 0.00032 0.00032 2.07838 A11 2.11906 -0.00013 0.00000 -0.00064 -0.00064 2.11842 A12 2.08607 0.00012 0.00000 0.00031 0.00031 2.08639 A13 2.12799 -0.00007 0.00000 -0.00040 -0.00040 2.12759 A14 2.12115 0.00092 0.00000 0.00360 0.00360 2.12475 A15 2.03405 -0.00085 0.00000 -0.00321 -0.00321 2.03084 A16 2.07747 0.00068 0.00000 0.00149 0.00149 2.07896 A17 2.16207 0.00010 0.00000 -0.00314 -0.00313 2.15894 A18 2.15161 -0.00081 0.00000 -0.00107 -0.00105 2.15056 A19 2.76153 -0.00197 0.00000 -0.00658 -0.00665 2.75488 A20 2.99389 0.00189 0.00000 0.00027 0.00024 2.99413 A21 2.04364 -0.00079 0.00000 0.00165 0.00164 2.04528 A22 2.05411 0.00013 0.00000 -0.00042 -0.00044 2.05367 A23 1.44418 0.00129 0.00000 0.00509 0.00516 1.44934 A24 0.91649 0.00121 0.00000 -0.00122 -0.00125 0.91524 A25 1.12717 -0.00200 0.00000 0.00287 0.00288 1.13006 A26 1.13764 -0.00108 0.00000 0.00080 0.00080 1.13844 A27 2.10125 -0.00091 0.00000 -0.00378 -0.00388 2.09737 A28 3.20396 -0.00089 0.00000 -0.00620 -0.00629 3.19767 A29 3.13724 0.00006 0.00000 0.00002 0.00002 3.13725 D1 -0.00008 0.00000 0.00000 0.00013 0.00013 0.00004 D2 3.14145 0.00000 0.00000 0.00010 0.00010 3.14155 D3 -3.14158 0.00000 0.00000 0.00008 0.00008 -3.14150 D4 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D5 -0.00005 0.00002 0.00000 -0.00011 -0.00011 -0.00016 D6 3.14075 0.00000 0.00000 0.00011 0.00011 3.14086 D7 3.14054 0.00003 0.00000 0.00010 0.00010 3.14063 D8 -3.13870 -0.00003 0.00000 -0.00004 -0.00004 -3.13874 D9 -0.02915 -0.00002 0.00000 0.00005 0.00005 -0.02910 D10 3.14145 0.00002 0.00000 -0.00006 -0.00006 3.14139 D11 -0.00093 0.00001 0.00000 0.00016 0.00016 -0.00077 D12 -0.00115 0.00003 0.00000 0.00015 0.00014 -0.00100 D13 0.00280 -0.00003 0.00000 0.00001 0.00001 0.00281 D14 3.11235 -0.00002 0.00000 0.00010 0.00010 3.11245 D15 0.00011 -0.00001 0.00000 -0.00005 -0.00005 0.00005 D16 -3.14150 0.00000 0.00000 -0.00009 -0.00009 -3.14159 D17 -3.14142 -0.00001 0.00000 -0.00003 -0.00003 -3.14145 D18 0.00015 0.00000 0.00000 -0.00006 -0.00006 0.00009 D19 -0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00004 D20 -3.14155 0.00000 0.00000 -0.00009 -0.00009 3.14155 D21 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D22 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D23 -0.00012 0.00001 0.00000 0.00005 0.00005 -0.00007 D24 3.14142 0.00001 0.00000 0.00000 0.00000 3.14142 D25 3.14142 0.00001 0.00000 0.00011 0.00011 3.14152 D26 -0.00023 0.00001 0.00000 0.00006 0.00006 -0.00017 D27 0.00015 -0.00002 0.00000 0.00002 0.00002 0.00017 D28 -3.14070 -0.00001 0.00000 -0.00018 -0.00018 -3.14089 D29 -3.14049 -0.00003 0.00000 -0.00018 -0.00018 -3.14067 D30 3.14064 -0.00001 0.00000 -0.00003 -0.00003 3.14062 D31 3.13635 0.00005 0.00000 0.00005 0.00005 3.13640 D32 -3.14139 -0.00001 0.00000 0.00007 0.00007 -3.14133 D33 0.00094 0.00000 0.00000 -0.00014 -0.00014 0.00080 D34 0.00115 -0.00003 0.00000 -0.00013 -0.00013 0.00102 D35 -0.00090 0.00000 0.00000 0.00002 0.00002 -0.00088 D36 -0.00520 0.00005 0.00000 0.00010 0.00010 -0.00510 Item Value Threshold Converged? Maximum Force 0.014231 0.000450 NO RMS Force 0.002357 0.000300 NO Maximum Displacement 0.117740 0.001800 NO RMS Displacement 0.024617 0.001200 NO Predicted change in Energy=-4.169331D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008408 -0.000070 -0.016207 2 6 0 0.006501 -0.000078 1.387915 3 6 0 1.237869 0.000048 2.070631 4 6 0 2.429446 0.000244 1.321762 5 6 0 2.354336 0.000258 -0.080681 6 7 0 1.160956 0.000004 -0.737738 7 1 0 1.267265 0.000040 3.156826 8 1 0 -0.917692 -0.000080 -0.582017 9 1 0 -0.936791 -0.000098 1.924772 10 1 0 3.401026 0.000388 1.805654 11 1 0 3.245510 0.000565 -0.700182 12 46 0 1.225287 -0.001333 -2.970400 13 46 0 1.260387 -0.003863 -5.606042 14 46 0 3.689216 0.004828 -4.243853 15 46 0 5.925229 0.022531 -2.819451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404124 0.000000 3 C 2.422079 1.407966 0.000000 4 C 2.766150 2.423848 1.407359 0.000000 5 C 2.346814 2.769315 2.423766 1.404453 0.000000 6 N 1.359769 2.418919 2.809422 2.418802 1.362306 7 H 3.413629 2.172228 1.086593 2.172125 3.415139 8 H 1.085266 2.175952 3.418038 3.850676 3.310212 9 H 2.158889 1.085364 2.179546 3.419821 3.854005 10 H 3.850849 3.420133 2.179326 1.085412 2.157272 11 H 3.308573 3.853743 3.421699 2.180417 1.085345 12 Pd 3.195004 4.525523 5.041047 4.457875 3.102455 13 Pd 5.728326 7.105469 7.676707 7.025751 5.632615 14 Pd 5.605476 6.728985 6.773613 5.706410 4.371948 15 Pd 6.547325 7.261804 6.773828 5.419468 4.500293 6 7 8 9 10 6 N 0.000000 7 H 3.896015 0.000000 8 H 2.084473 4.330472 0.000000 9 H 3.389617 2.525039 2.506862 0.000000 10 H 3.389212 2.525589 4.934805 4.339452 0.000000 11 H 2.084893 4.334739 4.164879 4.937816 2.510657 12 Pd 2.233589 6.127370 3.208853 5.351382 5.248289 13 Pd 4.869321 8.762872 5.475844 7.844792 7.714635 14 Pd 4.322611 7.786907 5.884953 7.710506 6.056370 15 Pd 5.199263 7.577138 7.199458 8.342391 5.269126 11 12 13 14 15 11 H 0.000000 12 Pd 3.038946 0.000000 13 Pd 5.292277 2.635877 0.000000 14 Pd 3.571344 2.773566 2.784752 0.000000 15 Pd 3.416530 4.702426 5.433833 2.651224 0.000000 Symmetry turned off by external request. Stoichiometry C5H5NPd4 Framework group C1[X(C5H5NPd4)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 0.2732549 0.2430851 0.1286445 Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 152 basis functions, 370 primitive gaussians, 160 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 847.1669974347 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2568 LenP2D= 11729. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 152 RedAO= T NBF= 152 NBsUse= 152 1.00D-06 NBFU= 152 Defaulting to unpruned grid for atomic number 46. Initial guess read from the read-write file: Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.62D-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 46. Defaulting to unpruned grid for atomic number 46. 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. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. EnCoef did 11 forward-backward iterations EnCoef did 4 forward-backward iterations Restarting incremental Fock formation. SCF Done: E(RB+HF-LYP) = -755.213324664 A.U. after 20 cycles Convg = 0.4203D-08 -V/T = 2.7482 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2568 LenP2D= 11729. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001225917 -0.000003535 -0.001422514 2 6 0.000613081 0.000006363 -0.000253896 3 6 -0.000280559 -0.000000640 0.000464646 4 6 -0.000251718 -0.000000368 -0.000805159 5 6 0.000531246 0.000003965 0.001560920 6 7 0.006866667 0.000009364 -0.015432505 7 1 -0.000032477 -0.000000422 -0.000034109 8 1 0.000089953 -0.000004239 -0.000174296 9 1 -0.000061520 -0.000002486 -0.000109437 10 1 0.000015437 0.000001979 0.000060273 11 1 -0.000494580 -0.000007724 -0.000124432 12 46 0.006669934 0.000022629 -0.000842154 13 46 0.011040025 0.000054110 0.015536404 14 46 -0.020717024 -0.000056601 0.001205138 15 46 -0.002762548 -0.000022396 0.000371122 ------------------------------------------------------------------- Cartesian Forces: Max 0.020717024 RMS 0.005033684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012717464 RMS 0.002012603 Search for a local minimum. Step number 2 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 1.26D+00 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.707 Quartic linear search produced a step of 1.41421. Iteration 1 RMS(Cart)= 0.03482304 RMS(Int)= 0.00008197 Iteration 2 RMS(Cart)= 0.00002847 RMS(Int)= 0.00007095 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65341 -0.00021 0.00021 0.00000 0.00021 2.65362 R2 2.56959 -0.00034 -0.00343 0.00000 -0.00343 2.56616 R3 2.05086 0.00001 -0.00013 0.00000 -0.00013 2.05073 R4 2.66067 -0.00007 -0.00018 0.00000 -0.00018 2.66049 R5 2.05104 0.00000 -0.00014 0.00000 -0.00014 2.05090 R6 2.65952 0.00027 0.00073 0.00000 0.00073 2.66025 R7 2.05336 -0.00003 0.00016 0.00000 0.00016 2.05352 R8 2.65403 -0.00047 -0.00027 0.00000 -0.00027 2.65376 R9 2.05113 0.00005 0.00031 0.00000 0.00031 2.05144 R10 2.57439 0.00020 -0.00195 0.00000 -0.00195 2.57244 R11 2.05100 -0.00033 -0.00272 0.00000 -0.00272 2.04829 R12 4.22087 -0.00477 -0.11807 0.00000 -0.11802 4.10286 R13 9.20168 -0.00714 -0.19959 0.00000 -0.19964 9.00205 R14 8.16855 -0.00491 -0.19323 0.00000 -0.19326 7.97530 R15 9.82518 -0.00263 -0.17557 0.00000 -0.17554 9.64964 R16 4.98109 -0.00235 -0.08175 0.00000 -0.08178 4.89930 R17 5.24128 -0.00729 -0.13396 0.00000 -0.13392 5.10736 R18 5.26242 -0.01272 -0.18130 0.00000 -0.18125 5.08117 R19 5.01009 -0.00025 -0.01185 0.00000 -0.01189 4.99820 A1 2.13150 -0.00029 -0.00177 0.00000 -0.00177 2.12972 A2 2.11788 0.00033 0.00439 0.00000 0.00439 2.12227 A3 2.03381 -0.00005 -0.00262 0.00000 -0.00262 2.03119 A4 2.07568 0.00024 0.00195 0.00000 0.00195 2.07764 A5 2.08957 -0.00023 -0.00195 0.00000 -0.00195 2.08762 A6 2.11794 -0.00001 -0.00001 0.00000 -0.00001 2.11793 A7 2.07426 -0.00019 -0.00219 0.00000 -0.00219 2.07207 A8 2.10410 0.00008 0.00095 0.00000 0.00095 2.10505 A9 2.10483 0.00011 0.00124 0.00000 0.00124 2.10607 A10 2.07838 0.00010 0.00046 0.00000 0.00046 2.07884 A11 2.11842 -0.00009 -0.00090 0.00000 -0.00090 2.11752 A12 2.08639 -0.00002 0.00044 0.00000 0.00044 2.08683 A13 2.12759 -0.00022 -0.00056 0.00000 -0.00056 2.12704 A14 2.12475 0.00051 0.00510 0.00000 0.00510 2.12985 A15 2.03084 -0.00029 -0.00454 0.00000 -0.00454 2.02630 A16 2.07896 0.00035 0.00211 0.00000 0.00211 2.08107 A17 2.15894 -0.00031 -0.00442 0.00000 -0.00439 2.15456 A18 2.15056 -0.00064 -0.00148 0.00000 -0.00139 2.14916 A19 2.75488 -0.00172 -0.00940 0.00000 -0.00963 2.74526 A20 2.99413 0.00161 0.00034 0.00000 0.00025 2.99438 A21 2.04528 -0.00005 0.00232 0.00000 0.00228 2.04756 A22 2.05367 0.00028 -0.00063 0.00000 -0.00071 2.05295 A23 1.44934 0.00137 0.00729 0.00000 0.00752 1.45686 A24 0.91524 0.00125 -0.00176 0.00000 -0.00186 0.91338 A25 1.13006 -0.00130 0.00408 0.00000 0.00414 1.13420 A26 1.13844 -0.00097 0.00114 0.00000 0.00115 1.13959 A27 2.09737 -0.00051 -0.00549 0.00000 -0.00588 2.09149 A28 3.19767 -0.00104 -0.00890 0.00000 -0.00923 3.18843 A29 3.13725 0.00005 0.00003 0.00000 0.00002 3.13728 D1 0.00004 -0.00001 0.00018 0.00000 0.00018 0.00022 D2 3.14155 0.00000 0.00014 0.00000 0.00014 -3.14150 D3 -3.14150 -0.00001 0.00011 0.00000 0.00011 -3.14139 D4 0.00000 0.00000 0.00007 0.00000 0.00007 0.00007 D5 -0.00016 0.00002 -0.00015 0.00000 -0.00015 -0.00031 D6 3.14086 0.00000 0.00016 0.00000 0.00016 3.14102 D7 3.14063 0.00003 0.00014 0.00000 0.00014 3.14077 D8 -3.13874 -0.00003 -0.00005 0.00000 -0.00005 -3.13879 D9 -0.02910 -0.00001 0.00007 0.00000 0.00007 -0.02903 D10 3.14139 0.00002 -0.00009 0.00000 -0.00009 3.14131 D11 -0.00077 0.00000 0.00022 0.00000 0.00022 -0.00055 D12 -0.00100 0.00003 0.00020 0.00000 0.00020 -0.00080 D13 0.00281 -0.00003 0.00002 0.00000 0.00002 0.00283 D14 3.11245 -0.00001 0.00014 0.00000 0.00014 3.11259 D15 0.00005 0.00000 -0.00007 0.00000 -0.00007 -0.00002 D16 -3.14159 0.00000 -0.00012 0.00000 -0.00012 3.14147 D17 -3.14145 -0.00001 -0.00004 0.00000 -0.00004 -3.14149 D18 0.00009 0.00000 -0.00009 0.00000 -0.00009 0.00001 D19 -0.00004 0.00000 -0.00004 0.00000 -0.00004 -0.00008 D20 3.14155 0.00000 -0.00013 0.00000 -0.00013 3.14142 D21 -3.14159 0.00000 0.00001 0.00000 0.00001 -3.14158 D22 0.00000 0.00000 -0.00008 0.00000 -0.00008 -0.00007 D23 -0.00007 0.00001 0.00007 0.00000 0.00007 0.00000 D24 3.14142 0.00001 0.00000 0.00000 0.00000 3.14142 D25 3.14152 0.00001 0.00015 0.00000 0.00015 -3.14151 D26 -0.00017 0.00000 0.00008 0.00000 0.00008 -0.00009 D27 0.00017 -0.00002 0.00003 0.00000 0.00003 0.00020 D28 -3.14089 0.00000 -0.00026 0.00000 -0.00026 -3.14115 D29 -3.14067 -0.00003 -0.00025 0.00000 -0.00025 -3.14091 D30 3.14062 0.00000 -0.00004 0.00000 -0.00004 3.14058 D31 3.13640 0.00004 0.00007 0.00000 0.00007 3.13647 D32 -3.14133 -0.00001 0.00009 0.00000 0.00009 -3.14123 D33 0.00080 0.00000 -0.00019 0.00000 -0.00019 0.00061 D34 0.00102 -0.00003 -0.00018 0.00000 -0.00018 0.00084 D35 -0.00088 0.00000 0.00003 0.00000 0.00003 -0.00085 D36 -0.00510 0.00004 0.00014 0.00000 0.00014 -0.00496 Item Value Threshold Converged? Maximum Force 0.012717 0.000450 NO RMS Force 0.002013 0.000300 NO Maximum Displacement 0.166587 0.001800 NO RMS Displacement 0.034837 0.001200 NO Predicted change in Energy=-6.201839D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020305 -0.000162 -0.039130 2 6 0 0.015703 -0.000185 1.365097 3 6 0 1.244335 0.000113 2.052532 4 6 0 2.437497 0.000399 1.305467 5 6 0 2.365401 0.000273 -0.096991 6 7 0 1.173966 -0.000118 -0.755441 7 1 0 1.270560 0.000214 3.138891 8 1 0 -0.902147 -0.000201 -0.610738 9 1 0 -0.929591 -0.000313 1.898267 10 1 0 3.407970 0.000795 1.791943 11 1 0 3.253565 0.000641 -0.718295 12 46 0 1.234996 -0.001119 -2.925720 13 46 0 1.282191 -0.003315 -5.517888 14 46 0 3.622059 0.004576 -4.193192 15 46 0 5.860142 0.021787 -2.783814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404235 0.000000 3 C 2.423489 1.407873 0.000000 4 C 2.766001 2.422529 1.407743 0.000000 5 C 2.345810 2.767451 2.424301 1.404310 0.000000 6 N 1.357953 2.416248 2.808854 2.417406 1.361276 7 H 3.415107 2.172789 1.086676 2.173290 3.416082 8 H 1.085197 2.178617 3.420583 3.850333 3.307689 9 H 2.157733 1.085288 2.179393 3.418874 3.852017 10 H 3.850857 3.419017 2.179270 1.085576 2.157550 11 H 3.303821 3.850231 3.422643 2.182104 1.083906 12 Pd 3.131753 4.460694 4.978261 4.398745 3.046231 13 Pd 5.622202 6.998534 7.570515 6.920471 5.528062 14 Pd 5.498080 6.625738 6.683012 5.624807 4.284631 15 Pd 6.452710 7.167386 6.685535 5.332651 4.408253 6 7 8 9 10 6 N 0.000000 7 H 3.895530 0.000000 8 H 2.081150 4.333633 0.000000 9 H 3.386314 2.525829 2.509155 0.000000 10 H 3.388206 2.526419 4.934570 4.338864 0.000000 11 H 2.079930 4.337072 4.157103 4.934085 2.514983 12 Pd 2.171138 6.064716 3.150638 5.287371 5.194051 13 Pd 4.763678 8.656788 5.371355 7.738949 7.612659 14 Pd 4.220345 7.699936 5.770826 7.604171 5.988964 15 Pd 5.106371 7.492875 7.102907 8.247597 5.191449 11 12 13 14 15 11 H 0.000000 12 Pd 2.991212 0.000000 13 Pd 5.188682 2.592598 0.000000 14 Pd 3.494382 2.702699 2.688841 0.000000 15 Pd 3.325817 4.627379 5.332301 2.644931 0.000000 Symmetry turned off by external request. Stoichiometry C5H5NPd4 Framework group C1[X(C5H5NPd4)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 0.2833821 0.2509978 0.1331046 Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 152 basis functions, 370 primitive gaussians, 160 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 859.3856439254 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2570 LenP2D= 11831. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 152 RedAO= T NBF= 152 NBsUse= 152 1.00D-06 NBFU= 152 Defaulting to unpruned grid for atomic number 46. Initial guess read from the read-write file: Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.62D-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 46. Defaulting to unpruned grid for atomic number 46. 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. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. EnCoef did 14 forward-backward iterations EnCoef did 5 forward-backward iterations Restarting incremental Fock formation. SCF Done: E(RB+HF-LYP) = -755.219205968 A.U. after 20 cycles Convg = 0.4235D-08 -V/T = 2.7483 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2570 LenP2D= 11831. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002219090 -0.000018365 0.000046361 2 6 -0.000205047 0.000010216 -0.000474332 3 6 -0.000149255 -0.000000403 -0.000089238 4 6 0.000011042 0.000003799 -0.000818982 5 6 0.000667476 0.000005760 0.003537879 6 7 0.008175392 0.000029205 -0.012461707 7 1 -0.000032420 -0.000002669 -0.000168934 8 1 -0.000332930 -0.000005176 0.000301432 9 1 -0.000090667 0.000000645 0.000001428 10 1 -0.000029622 -0.000002867 -0.000080923 11 1 0.000808979 -0.000010280 -0.000200605 12 46 0.002097832 0.000006387 -0.001761966 13 46 0.007649879 0.000038720 0.010026749 14 46 -0.013952954 -0.000040905 0.001460078 15 46 -0.002398613 -0.000014070 0.000682760 ------------------------------------------------------------------- Cartesian Forces: Max 0.013952954 RMS 0.003686409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008803490 RMS 0.001410376 Search for a local minimum. Step number 3 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.823 Quartic linear search produced a step of 1.00000. Iteration 1 RMS(Cart)= 0.03485153 RMS(Int)= 0.00009969 Iteration 2 RMS(Cart)= 0.00002992 RMS(Int)= 0.00008964 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008964 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65362 -0.00070 0.00021 0.00000 0.00021 2.65383 R2 2.56616 0.00205 -0.00343 0.00000 -0.00343 2.56273 R3 2.05073 0.00012 -0.00013 0.00000 -0.00013 2.05060 R4 2.66049 0.00006 -0.00018 0.00000 -0.00018 2.66032 R5 2.05090 0.00008 -0.00014 0.00000 -0.00014 2.05076 R6 2.66025 0.00030 0.00073 0.00000 0.00073 2.66097 R7 2.05352 -0.00017 0.00016 0.00000 0.00016 2.05368 R8 2.65376 -0.00093 -0.00027 0.00000 -0.00027 2.65349 R9 2.05144 -0.00006 0.00031 0.00000 0.00031 2.05175 R10 2.57244 0.00215 -0.00195 0.00000 -0.00195 2.57049 R11 2.04829 0.00078 -0.00272 0.00000 -0.00272 2.04557 R12 4.10286 -0.00188 -0.11802 0.00000 -0.11795 3.98490 R13 9.00205 -0.00388 -0.19964 0.00000 -0.19970 8.80235 R14 7.97530 -0.00486 -0.19326 0.00000 -0.19329 7.78200 R15 9.64964 -0.00283 -0.17554 0.00000 -0.17551 9.47414 R16 4.89930 -0.00203 -0.08179 0.00000 -0.08184 4.81746 R17 5.10736 -0.00323 -0.13392 0.00000 -0.13385 4.97351 R18 5.08117 -0.00880 -0.18125 0.00000 -0.18117 4.90000 R19 4.99820 0.00013 -0.01189 0.00000 -0.01194 4.98625 A1 2.12972 -0.00017 -0.00177 0.00000 -0.00177 2.12795 A2 2.12227 -0.00037 0.00439 0.00000 0.00439 2.12666 A3 2.03119 0.00054 -0.00262 0.00000 -0.00262 2.02857 A4 2.07764 0.00000 0.00195 0.00000 0.00195 2.07959 A5 2.08762 -0.00003 -0.00195 0.00000 -0.00195 2.08568 A6 2.11793 0.00002 -0.00001 0.00000 -0.00001 2.11792 A7 2.07207 0.00056 -0.00219 0.00000 -0.00219 2.06988 A8 2.10505 -0.00029 0.00095 0.00000 0.00095 2.10600 A9 2.10607 -0.00027 0.00124 0.00000 0.00124 2.10730 A10 2.07884 0.00027 0.00046 0.00000 0.00046 2.07930 A11 2.11752 -0.00006 -0.00090 0.00000 -0.00090 2.11662 A12 2.08683 -0.00021 0.00044 0.00000 0.00044 2.08727 A13 2.12704 -0.00042 -0.00056 0.00000 -0.00056 2.12648 A14 2.12985 -0.00009 0.00510 0.00000 0.00510 2.13495 A15 2.02630 0.00051 -0.00454 0.00000 -0.00454 2.02176 A16 2.08107 -0.00024 0.00211 0.00000 0.00211 2.08318 A17 2.15456 -0.00123 -0.00439 0.00000 -0.00434 2.15022 A18 2.14916 -0.00037 -0.00139 0.00000 -0.00129 2.14788 A19 2.74526 -0.00118 -0.00963 0.00000 -0.00991 2.73535 A20 2.99438 0.00100 0.00025 0.00000 0.00012 2.99450 A21 2.04756 0.00147 0.00228 0.00000 0.00223 2.04979 A22 2.05295 0.00060 -0.00071 0.00000 -0.00082 2.05213 A23 1.45686 0.00142 0.00752 0.00000 0.00780 1.46466 A24 0.91338 0.00124 -0.00186 0.00000 -0.00198 0.91139 A25 1.13420 0.00023 0.00414 0.00000 0.00421 1.13841 A26 1.13959 -0.00063 0.00115 0.00000 0.00116 1.14075 A27 2.09149 0.00043 -0.00588 0.00000 -0.00637 2.08512 A28 3.18843 -0.00126 -0.00923 0.00000 -0.00967 3.17876 A29 3.13728 0.00002 0.00002 0.00000 0.00002 3.13729 D1 0.00022 -0.00001 0.00018 0.00000 0.00018 0.00040 D2 -3.14150 0.00000 0.00014 0.00000 0.00014 -3.14135 D3 -3.14139 -0.00001 0.00011 0.00000 0.00011 -3.14128 D4 0.00007 0.00000 0.00007 0.00000 0.00007 0.00014 D5 -0.00031 0.00001 -0.00015 0.00000 -0.00016 -0.00047 D6 3.14102 0.00000 0.00016 0.00000 0.00015 3.14117 D7 3.14077 0.00002 0.00014 0.00000 0.00013 3.14090 D8 -3.13879 -0.00002 -0.00005 0.00000 -0.00005 -3.13883 D9 -0.02903 -0.00001 0.00007 0.00000 0.00007 -0.02895 D10 3.14131 0.00001 -0.00009 0.00000 -0.00009 3.14122 D11 -0.00055 0.00000 0.00022 0.00000 0.00022 -0.00033 D12 -0.00080 0.00002 0.00020 0.00000 0.00020 -0.00060 D13 0.00283 -0.00002 0.00002 0.00000 0.00002 0.00285 D14 3.11259 -0.00001 0.00014 0.00000 0.00014 3.11273 D15 -0.00002 0.00000 -0.00007 0.00000 -0.00007 -0.00010 D16 3.14147 0.00000 -0.00012 0.00000 -0.00012 3.14135 D17 -3.14149 -0.00001 -0.00004 0.00000 -0.00004 -3.14152 D18 0.00001 0.00000 -0.00009 0.00000 -0.00009 -0.00008 D19 -0.00008 0.00000 -0.00004 0.00000 -0.00004 -0.00013 D20 3.14142 0.00001 -0.00013 0.00000 -0.00013 3.14129 D21 -3.14158 0.00000 0.00001 0.00000 0.00001 -3.14157 D22 -0.00007 0.00000 -0.00008 0.00000 -0.00008 -0.00015 D23 0.00000 0.00000 0.00007 0.00000 0.00007 0.00007 D24 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D25 -3.14151 0.00000 0.00015 0.00000 0.00015 -3.14135 D26 -0.00009 0.00000 0.00008 0.00000 0.00008 -0.00001 D27 0.00020 -0.00001 0.00003 0.00000 0.00003 0.00023 D28 -3.14115 0.00000 -0.00026 0.00000 -0.00026 -3.14141 D29 -3.14091 -0.00002 -0.00025 0.00000 -0.00024 -3.14116 D30 3.14058 0.00000 -0.00004 0.00000 -0.00004 3.14054 D31 3.13647 0.00002 0.00007 0.00000 0.00007 3.13654 D32 -3.14123 -0.00001 0.00009 0.00000 0.00010 -3.14114 D33 0.00061 0.00000 -0.00019 0.00000 -0.00019 0.00041 D34 0.00084 -0.00002 -0.00018 0.00000 -0.00018 0.00067 D35 -0.00085 0.00000 0.00003 0.00000 0.00003 -0.00082 D36 -0.00496 0.00002 0.00014 0.00000 0.00014 -0.00482 Item Value Threshold Converged? Maximum Force 0.008803 0.000450 NO RMS Force 0.001410 0.000300 NO Maximum Displacement 0.166684 0.001800 NO RMS Displacement 0.034866 0.001200 NO Predicted change in Energy=-3.504121D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032210 -0.000248 -0.062056 2 6 0 0.024915 -0.000289 1.342270 3 6 0 1.250796 0.000175 2.034410 4 6 0 2.445538 0.000548 1.289150 5 6 0 2.376451 0.000287 -0.113318 6 7 0 1.186960 -0.000236 -0.773152 7 1 0 1.273850 0.000382 3.120925 8 1 0 -0.886558 -0.000310 -0.639437 9 1 0 -0.922366 -0.000522 1.871748 10 1 0 3.414897 0.001192 1.778204 11 1 0 3.261598 0.000712 -0.736415 12 46 0 1.244877 -0.000912 -2.881077 13 46 0 1.303985 -0.002785 -5.429682 14 46 0 3.554820 0.004333 -4.142370 15 46 0 5.794980 0.021056 -2.748211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404345 0.000000 3 C 2.424896 1.407779 0.000000 4 C 2.765847 2.421206 1.408127 0.000000 5 C 2.344801 2.765584 2.424837 1.404168 0.000000 6 N 1.356136 2.413578 2.808287 2.416010 1.360246 7 H 3.416583 2.173350 1.086760 2.174455 3.417024 8 H 1.085129 2.181272 3.423118 3.849975 3.305152 9 H 2.156574 1.085213 2.179241 3.417923 3.850023 10 H 3.850861 3.417896 2.179214 1.085740 2.157829 11 H 3.299047 3.846694 3.423565 2.183773 1.082468 12 Pd 3.068784 4.396017 4.915490 4.339628 2.990142 13 Pd 5.516233 6.891688 7.464282 6.815120 5.423461 14 Pd 5.390526 6.522387 6.592507 5.543638 4.197837 15 Pd 6.358097 7.072916 6.597235 5.245899 4.316183 6 7 8 9 10 6 N 0.000000 7 H 3.895046 0.000000 8 H 2.077825 4.336783 0.000000 9 H 3.383009 2.526620 2.511440 0.000000 10 H 3.387199 2.527247 4.934319 4.338271 0.000000 11 H 2.074964 4.339379 4.149290 4.930322 2.519287 12 Pd 2.108720 6.002072 3.093212 5.223627 5.139833 13 Pd 4.658001 8.550661 5.267346 7.633317 7.510632 14 Pd 4.118059 7.613034 5.656536 7.497655 5.922228 15 Pd 5.013497 7.408630 7.006449 8.152743 5.114061 11 12 13 14 15 11 H 0.000000 12 Pd 2.943933 0.000000 13 Pd 5.085177 2.549292 0.000000 14 Pd 3.418556 2.631868 2.592968 0.000000 15 Pd 3.235082 4.552095 5.230669 2.638612 0.000000 Symmetry turned off by external request. Stoichiometry C5H5NPd4 Framework group C1[X(C5H5NPd4)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 0.2940568 0.2592932 0.1377917 Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 152 basis functions, 370 primitive gaussians, 160 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 872.1643775717 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2574 LenP2D= 11900. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 152 RedAO= T NBF= 152 NBsUse= 152 1.00D-06 NBFU= 152 Defaulting to unpruned grid for atomic number 46. Initial guess read from the read-write file: Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.62D-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 46. Defaulting to unpruned grid for atomic number 46. 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. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. EnCoef did 12 forward-backward iterations EnCoef did 4 forward-backward iterations Restarting incremental Fock formation. SCF Done: E(RB+HF-LYP) = -755.222116360 A.U. after 20 cycles Convg = 0.3326D-08 -V/T = 2.7483 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2574 LenP2D= 11900. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003283270 -0.000033572 0.001790549 2 6 -0.001030256 0.000013799 -0.000732465 3 6 -0.000025142 -0.000000196 -0.000584875 4 6 0.000304271 0.000007956 -0.000876679 5 6 0.000791713 0.000007067 0.005937995 6 7 0.009741626 0.000049333 -0.006517921 7 1 -0.000032198 -0.000004916 -0.000303980 8 1 -0.000791376 -0.000006012 0.000772660 9 1 -0.000124582 0.000003804 0.000117384 10 1 -0.000069162 -0.000007760 -0.000212652 11 1 0.002233159 -0.000010495 -0.000308741 12 46 -0.004606696 -0.000011479 -0.003948168 13 46 0.001218739 0.000016343 0.001370204 14 46 -0.002364336 -0.000017051 0.002435404 15 46 -0.001962489 -0.000006820 0.001061287 ------------------------------------------------------------------- Cartesian Forces: Max 0.009741626 RMS 0.002372113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004656500 RMS 0.001322656 Search for a local minimum. Step number 4 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 Eigenvalues --- 0.01000 0.01989 0.02000 0.02010 0.02013 Eigenvalues --- 0.02084 0.02131 0.02148 0.02169 0.02195 Eigenvalues --- 0.02199 0.02206 0.02836 0.06126 0.06646 Eigenvalues --- 0.08908 0.11283 0.13659 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16029 0.16870 0.21997 Eigenvalues --- 0.22006 0.24002 0.24975 0.35216 0.35262 Eigenvalues --- 0.35348 0.35360 0.35362 0.41011 0.41394 Eigenvalues --- 0.44507 0.44929 0.50560 0.519281000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.77987173D-03. Quartic linear search produced a step of 0.18706. Iteration 1 RMS(Cart)= 0.02931311 RMS(Int)= 0.00738258 Iteration 2 RMS(Cart)= 0.00743411 RMS(Int)= 0.00025920 Iteration 3 RMS(Cart)= 0.00003757 RMS(Int)= 0.00025570 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025570 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65383 -0.00124 0.00004 -0.00286 -0.00282 2.65101 R2 2.56273 0.00466 -0.00064 0.00967 0.00903 2.57175 R3 2.05060 0.00025 -0.00002 0.00076 0.00073 2.05133 R4 2.66032 0.00018 -0.00003 -0.00021 -0.00025 2.66007 R5 2.05076 0.00016 -0.00003 0.00048 0.00045 2.05121 R6 2.66097 0.00038 0.00014 0.00032 0.00046 2.66143 R7 2.05368 -0.00030 0.00003 -0.00089 -0.00086 2.05281 R8 2.65349 -0.00136 -0.00005 -0.00319 -0.00324 2.65025 R9 2.05175 -0.00015 0.00006 -0.00043 -0.00038 2.05138 R10 2.57049 0.00441 -0.00036 0.00935 0.00899 2.57948 R11 2.04557 0.00201 -0.00051 0.00585 0.00534 2.05091 R12 3.98490 0.00288 -0.02206 0.02406 0.00332 3.98822 R13 8.80235 0.00101 -0.03735 0.01576 -0.02292 8.77943 R14 7.78200 -0.00444 -0.03616 -0.13304 -0.16924 7.61276 R15 9.47414 -0.00305 -0.03283 -0.23778 -0.27066 9.20348 R16 4.81746 -0.00192 -0.01531 -0.00886 -0.02294 4.79453 R17 4.97351 0.00263 -0.02504 -0.03048 -0.05538 4.91813 R18 4.90000 -0.00142 -0.03389 -0.02688 -0.06069 4.83931 R19 4.98625 0.00049 -0.00223 -0.02184 -0.02404 4.96222 A1 2.12795 0.00003 -0.00033 0.00162 0.00129 2.12924 A2 2.12666 -0.00113 0.00082 -0.00788 -0.00705 2.11961 A3 2.02857 0.00110 -0.00049 0.00626 0.00577 2.03434 A4 2.07959 -0.00021 0.00037 -0.00196 -0.00160 2.07799 A5 2.08568 0.00016 -0.00036 0.00129 0.00092 2.08660 A6 2.11792 0.00005 0.00000 0.00067 0.00067 2.11859 A7 2.06988 0.00131 -0.00041 0.00361 0.00320 2.07308 A8 2.10600 -0.00067 0.00018 -0.00190 -0.00173 2.10427 A9 2.10730 -0.00064 0.00023 -0.00171 -0.00148 2.10583 A10 2.07930 0.00048 0.00009 0.00116 0.00124 2.08054 A11 2.11662 -0.00007 -0.00017 0.00050 0.00033 2.11695 A12 2.08727 -0.00041 0.00008 -0.00166 -0.00158 2.08569 A13 2.12648 -0.00061 -0.00010 -0.00150 -0.00160 2.12488 A14 2.13495 -0.00074 0.00095 -0.00587 -0.00492 2.13002 A15 2.02176 0.00136 -0.00085 0.00737 0.00652 2.02828 A16 2.08318 -0.00100 0.00039 -0.00293 -0.00254 2.08064 A17 2.15022 -0.00268 -0.00081 -0.03038 -0.03094 2.11928 A18 2.14788 -0.00015 -0.00024 0.00177 0.00155 2.14943 A19 2.73535 -0.00034 -0.00185 -0.00107 -0.00323 2.73212 A20 2.99450 0.00008 0.00002 -0.01268 -0.01269 2.98181 A21 2.04979 0.00368 0.00042 0.03331 0.03348 2.08327 A22 2.05213 0.00115 -0.00015 0.00116 0.00098 2.05311 A23 1.46466 0.00134 0.00146 0.00400 0.00577 1.47043 A24 0.91139 0.00108 -0.00037 -0.00974 -0.01015 0.90124 A25 1.13841 0.00260 0.00079 0.04305 0.04363 1.18204 A26 1.14075 0.00006 0.00022 0.01091 0.01113 1.15188 A27 2.08512 0.00195 -0.00119 0.00042 -0.00092 2.08420 A28 3.17876 -0.00136 -0.00181 -0.00487 -0.00699 3.17177 A29 3.13729 -0.00002 0.00000 -0.00021 -0.00020 3.13709 D1 0.00040 -0.00001 0.00003 -0.00027 -0.00024 0.00016 D2 -3.14135 0.00000 0.00003 -0.00015 -0.00012 -3.14148 D3 -3.14128 -0.00001 0.00002 -0.00015 -0.00013 -3.14142 D4 0.00014 0.00000 0.00001 -0.00003 -0.00002 0.00013 D5 -0.00047 0.00001 -0.00003 0.00022 0.00019 -0.00028 D6 3.14117 0.00000 0.00003 0.00002 0.00005 3.14123 D7 3.14090 0.00001 0.00003 -0.00001 0.00002 3.14093 D8 -3.13883 -0.00001 -0.00001 0.00022 0.00021 -3.13863 D9 -0.02895 0.00000 0.00001 0.00052 0.00053 -0.02842 D10 3.14122 0.00001 -0.00002 0.00010 0.00009 3.14130 D11 -0.00033 0.00000 0.00004 -0.00009 -0.00005 -0.00038 D12 -0.00060 0.00001 0.00004 -0.00012 -0.00008 -0.00068 D13 0.00285 -0.00001 0.00000 0.00011 0.00011 0.00296 D14 3.11273 0.00000 0.00003 0.00040 0.00043 3.11316 D15 -0.00010 0.00000 -0.00001 0.00014 0.00012 0.00003 D16 3.14135 0.00001 -0.00002 0.00023 0.00021 3.14156 D17 -3.14152 0.00000 -0.00001 0.00001 0.00000 -3.14152 D18 -0.00008 0.00000 -0.00002 0.00011 0.00009 0.00001 D19 -0.00013 0.00000 -0.00001 0.00004 0.00003 -0.00010 D20 3.14129 0.00000 -0.00002 0.00017 0.00014 3.14143 D21 -3.14157 0.00000 0.00000 -0.00006 -0.00005 3.14156 D22 -0.00015 0.00000 -0.00001 0.00007 0.00005 -0.00010 D23 0.00007 0.00000 0.00001 -0.00010 -0.00009 -0.00002 D24 3.14142 0.00000 0.00000 0.00005 0.00005 3.14147 D25 -3.14135 0.00000 0.00003 -0.00022 -0.00019 -3.14155 D26 -0.00001 0.00000 0.00002 -0.00007 -0.00005 -0.00006 D27 0.00023 0.00000 0.00001 -0.00003 -0.00002 0.00020 D28 -3.14141 0.00000 -0.00005 0.00015 0.00011 -3.14130 D29 -3.14116 -0.00001 -0.00005 0.00018 0.00013 -3.14102 D30 3.14054 0.00000 -0.00001 -0.00003 -0.00004 3.14050 D31 3.13654 0.00000 0.00001 -0.00046 -0.00045 3.13609 D32 -3.14114 -0.00001 0.00002 -0.00017 -0.00015 -3.14129 D33 0.00041 0.00000 -0.00004 0.00001 -0.00002 0.00039 D34 0.00067 -0.00001 -0.00003 0.00004 0.00000 0.00067 D35 -0.00082 0.00000 0.00000 -0.00018 -0.00017 -0.00099 D36 -0.00482 0.00000 0.00003 -0.00061 -0.00058 -0.00541 Item Value Threshold Converged? Maximum Force 0.004657 0.000450 NO RMS Force 0.001323 0.000300 NO Maximum Displacement 0.181674 0.001800 NO RMS Displacement 0.035551 0.001200 NO Predicted change in Energy=-1.143383D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.045673 -0.000105 -0.073996 2 6 0 0.037271 0.000019 1.328832 3 6 0 1.263592 0.000252 2.019926 4 6 0 2.460327 0.000385 1.277410 5 6 0 2.396432 0.000165 -0.123587 6 7 0 1.204139 -0.000196 -0.788169 7 1 0 1.285633 0.000384 3.106005 8 1 0 -0.877021 -0.000123 -0.645820 9 1 0 -0.910150 -0.000021 1.858550 10 1 0 3.428494 0.000715 1.768381 11 1 0 3.289211 0.000370 -0.740686 12 46 0 1.195764 -0.001040 -2.898627 13 46 0 1.325787 -0.003194 -5.432446 14 46 0 3.508223 0.004217 -4.092711 15 46 0 5.703575 0.021556 -2.652073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402854 0.000000 3 C 2.422361 1.407648 0.000000 4 C 2.767102 2.423601 1.408370 0.000000 5 C 2.351282 2.770408 2.424453 1.402453 0.000000 6 N 1.360914 2.417286 2.808724 2.417566 1.365002 7 H 3.413196 2.171808 1.086303 2.173399 3.415280 8 H 1.085517 2.176047 3.418834 3.851844 3.314849 9 H 2.155999 1.085453 2.179724 3.420210 3.855172 10 H 3.851991 3.419590 2.179467 1.085541 2.155155 11 H 3.311346 3.854610 3.424049 2.181688 1.085295 12 Pd 3.049795 4.383322 4.919020 4.363302 3.023648 13 Pd 5.509237 6.882963 7.452633 6.805099 5.415744 14 Pd 5.304653 6.437442 6.511737 5.471408 4.121898 15 Pd 6.217621 6.924960 6.445268 5.095090 4.163039 6 7 8 9 10 6 N 0.000000 7 H 3.895026 0.000000 8 H 2.086023 4.330503 0.000000 9 H 3.387527 2.525392 2.504589 0.000000 10 H 3.388761 2.526083 4.936175 4.339581 0.000000 11 H 2.085613 4.337206 4.167312 4.938690 2.512929 12 Pd 2.110475 6.005304 3.061303 5.202461 5.173591 13 Pd 4.645872 8.538546 5.269171 7.626142 7.501554 14 Pd 4.028501 7.534019 5.577763 7.412121 5.861635 15 Pd 4.870271 7.257694 6.879663 8.005470 4.971603 11 12 13 14 15 11 H 0.000000 12 Pd 3.006531 0.000000 13 Pd 5.086027 2.537155 0.000000 14 Pd 3.359175 2.602562 2.560854 0.000000 15 Pd 3.079449 4.514605 5.186147 2.625893 0.000000 Symmetry turned off by external request. Stoichiometry C5H5NPd4 Framework group C1[X(C5H5NPd4)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 0.2977240 0.2661846 0.1405365 Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 152 basis functions, 370 primitive gaussians, 160 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 878.0049750746 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2576 LenP2D= 11935. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 152 RedAO= T NBF= 152 NBsUse= 152 1.00D-06 NBFU= 152 Defaulting to unpruned grid for atomic number 46. Initial guess read from the read-write file: Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.62D-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 46. Defaulting to unpruned grid for atomic number 46. 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. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. EnCoef did 4 forward-backward iterations Restarting incremental Fock formation. SCF Done: E(RB+HF-LYP) = -755.223630300 A.U. after 20 cycles Convg = 0.2891D-08 -V/T = 2.7484 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2576 LenP2D= 11935. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000150150 -0.000012906 0.000263205 2 6 -0.000341855 0.000001764 -0.000100109 3 6 0.000301978 -0.000000495 -0.000044972 4 6 -0.000389375 0.000002823 0.000326773 5 6 -0.002185830 -0.000000787 0.001350517 6 7 0.007502552 0.000038064 -0.003577673 7 1 0.000047670 -0.000000227 0.000075971 8 1 -0.000000360 -0.000004687 -0.000042640 9 1 0.000061124 0.000002274 0.000069971 10 1 -0.000006300 -0.000002442 0.000010970 11 1 0.000279017 -0.000007808 -0.000573984 12 46 -0.003084888 -0.000012001 0.001083681 13 46 -0.002022325 0.000010857 -0.002670462 14 46 0.001020068 -0.000014426 0.001971941 15 46 -0.001031326 -0.000000001 0.001856812 ------------------------------------------------------------------- Cartesian Forces: Max 0.007502552 RMS 0.001549486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002704020 RMS 0.000679574 Search for a local minimum. Step number 5 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 Trust test= 1.32D+00 RLast= 3.39D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00498 0.01989 0.02000 0.02010 0.02013 Eigenvalues --- 0.02084 0.02132 0.02149 0.02169 0.02194 Eigenvalues --- 0.02199 0.02206 0.02861 0.06458 0.07180 Eigenvalues --- 0.09019 0.10683 0.13220 0.15994 0.15999 Eigenvalues --- 0.16000 0.16000 0.16549 0.17071 0.21998 Eigenvalues --- 0.22050 0.23951 0.24743 0.35210 0.35256 Eigenvalues --- 0.35350 0.35361 0.35366 0.41032 0.41467 Eigenvalues --- 0.44517 0.45091 0.51752 0.536641000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.11893172D-03. Quartic linear search produced a step of 0.92797. Iteration 1 RMS(Cart)= 0.03273392 RMS(Int)= 0.02790482 Iteration 2 RMS(Cart)= 0.02545989 RMS(Int)= 0.00398319 Iteration 3 RMS(Cart)= 0.00381666 RMS(Int)= 0.00070460 Iteration 4 RMS(Cart)= 0.00001001 RMS(Int)= 0.00070451 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00070451 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65101 0.00008 -0.00262 0.00158 -0.00103 2.64998 R2 2.57175 0.00056 0.00838 -0.00191 0.00647 2.57823 R3 2.05133 0.00002 0.00068 -0.00021 0.00047 2.05180 R4 2.66007 0.00000 -0.00023 0.00026 0.00003 2.66010 R5 2.05121 -0.00002 0.00042 -0.00031 0.00011 2.05132 R6 2.66143 -0.00039 0.00043 -0.00171 -0.00128 2.66015 R7 2.05281 0.00008 -0.00080 0.00076 -0.00004 2.05278 R8 2.65025 0.00027 -0.00301 0.00221 -0.00079 2.64946 R9 2.05138 0.00000 -0.00035 0.00020 -0.00015 2.05123 R10 2.57948 -0.00112 0.00834 -0.00779 0.00056 2.58004 R11 2.05091 0.00056 0.00496 0.00058 0.00553 2.05645 R12 3.98822 0.00040 0.00308 -0.00669 -0.00007 3.98815 R13 8.77943 0.00080 -0.02127 0.02709 0.00221 8.78164 R14 7.61276 -0.00270 -0.15705 -0.10992 -0.26718 7.34558 R15 9.20348 -0.00255 -0.25116 -0.20313 -0.45424 8.74923 R16 4.79453 0.00063 -0.02128 0.03706 0.01918 4.81371 R17 4.91813 0.00206 -0.05139 -0.01722 -0.06843 4.84970 R18 4.83931 0.00228 -0.05632 0.05792 0.00189 4.84120 R19 4.96222 0.00134 -0.02230 -0.00569 -0.02799 4.93423 A1 2.12924 0.00034 0.00120 0.00222 0.00342 2.13265 A2 2.11961 -0.00014 -0.00655 0.00204 -0.00451 2.11510 A3 2.03434 -0.00020 0.00535 -0.00426 0.00109 2.03543 A4 2.07799 -0.00015 -0.00148 0.00002 -0.00146 2.07653 A5 2.08660 0.00018 0.00086 0.00111 0.00197 2.08857 A6 2.11859 -0.00004 0.00062 -0.00113 -0.00051 2.11808 A7 2.07308 -0.00021 0.00297 -0.00298 -0.00001 2.07307 A8 2.10427 0.00017 -0.00160 0.00227 0.00067 2.10494 A9 2.10583 0.00004 -0.00137 0.00071 -0.00066 2.10517 A10 2.08054 0.00014 0.00115 0.00037 0.00152 2.08207 A11 2.11695 -0.00007 0.00031 -0.00062 -0.00032 2.11663 A12 2.08569 -0.00007 -0.00146 0.00026 -0.00121 2.08449 A13 2.12488 0.00042 -0.00149 0.00336 0.00188 2.12676 A14 2.13002 0.00012 -0.00457 0.00481 0.00024 2.13026 A15 2.02828 -0.00054 0.00605 -0.00816 -0.00212 2.02617 A16 2.08064 -0.00054 -0.00236 -0.00299 -0.00534 2.07529 A17 2.11928 -0.00125 -0.02871 -0.01818 -0.04607 2.07321 A18 2.14943 -0.00021 0.00144 -0.00319 -0.00172 2.14771 A19 2.73212 0.00006 -0.00300 0.00349 -0.00051 2.73161 A20 2.98181 -0.00041 -0.01178 -0.01735 -0.02927 2.95254 A21 2.08327 0.00179 0.03107 0.02117 0.05141 2.13468 A22 2.05311 0.00076 0.00091 0.00618 0.00706 2.06018 A23 1.47043 0.00049 0.00535 -0.00050 0.00586 1.47628 A24 0.90124 0.00013 -0.00942 -0.01436 -0.02392 0.87732 A25 1.18204 0.00166 0.04049 0.03554 0.07534 1.25738 A26 1.15188 0.00062 0.01033 0.02054 0.03099 1.18287 A27 2.08420 0.00056 -0.00085 -0.00895 -0.01037 2.07383 A28 3.17177 -0.00021 -0.00649 0.00471 -0.00206 3.16971 A29 3.13709 -0.00004 -0.00019 -0.00034 -0.00049 3.13660 D1 0.00016 0.00000 -0.00022 0.00024 0.00002 0.00018 D2 -3.14148 0.00000 -0.00011 -0.00002 -0.00014 3.14157 D3 -3.14142 0.00000 -0.00012 0.00024 0.00012 -3.14130 D4 0.00013 0.00000 -0.00002 -0.00002 -0.00003 0.00009 D5 -0.00028 0.00000 0.00017 -0.00013 0.00005 -0.00023 D6 3.14123 -0.00001 0.00005 -0.00069 -0.00062 3.14061 D7 3.14093 0.00001 0.00002 0.00031 0.00034 3.14127 D8 -3.13863 0.00000 0.00019 0.00071 0.00087 -3.13775 D9 -0.02842 0.00001 0.00049 0.00077 0.00125 -0.02717 D10 3.14130 0.00000 0.00008 -0.00014 -0.00005 3.14125 D11 -0.00038 -0.00001 -0.00004 -0.00070 -0.00072 -0.00110 D12 -0.00068 0.00001 -0.00007 0.00030 0.00025 -0.00043 D13 0.00296 0.00000 0.00010 0.00070 0.00078 0.00373 D14 3.11316 0.00001 0.00040 0.00076 0.00115 3.11431 D15 0.00003 0.00000 0.00011 -0.00018 -0.00007 -0.00004 D16 3.14156 0.00000 0.00019 -0.00026 -0.00007 3.14149 D17 -3.14152 0.00000 0.00000 0.00009 0.00009 -3.14143 D18 0.00001 0.00000 0.00009 0.00000 0.00009 0.00010 D19 -0.00010 0.00000 0.00003 0.00003 0.00006 -0.00004 D20 3.14143 0.00000 0.00013 -0.00005 0.00008 3.14151 D21 3.14156 0.00000 -0.00005 0.00011 0.00006 -3.14157 D22 -0.00010 0.00000 0.00005 0.00003 0.00008 -0.00002 D23 -0.00002 0.00000 -0.00008 0.00008 0.00000 -0.00001 D24 3.14147 0.00000 0.00005 0.00001 0.00006 3.14153 D25 -3.14155 0.00000 -0.00018 0.00016 -0.00002 -3.14156 D26 -0.00006 0.00000 -0.00005 0.00009 0.00004 -0.00002 D27 0.00020 0.00000 -0.00002 -0.00003 -0.00006 0.00014 D28 -3.14130 0.00001 0.00010 0.00052 0.00064 -3.14066 D29 -3.14102 -0.00001 0.00012 -0.00044 -0.00034 -3.14136 D30 3.14050 0.00000 -0.00004 -0.00036 -0.00039 3.14011 D31 3.13609 -0.00001 -0.00042 -0.00053 -0.00093 3.13515 D32 -3.14129 0.00000 -0.00014 0.00004 -0.00011 -3.14140 D33 0.00039 0.00001 -0.00002 0.00059 0.00058 0.00097 D34 0.00067 -0.00001 0.00000 -0.00038 -0.00040 0.00027 D35 -0.00099 0.00000 -0.00016 -0.00029 -0.00045 -0.00144 D36 -0.00541 -0.00001 -0.00054 -0.00046 -0.00099 -0.00639 Item Value Threshold Converged? Maximum Force 0.002704 0.000450 NO RMS Force 0.000680 0.000300 NO Maximum Displacement 0.349669 0.001800 NO RMS Displacement 0.060316 0.001200 NO Predicted change in Energy=-1.168503D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.071510 0.000042 -0.093975 2 6 0 0.061158 0.000381 1.308293 3 6 0 1.287540 0.000514 1.999309 4 6 0 2.483636 0.000248 1.257051 5 6 0 2.421777 -0.000185 -0.143618 6 7 0 1.231439 -0.000372 -0.812297 7 1 0 1.310383 0.000874 3.085351 8 1 0 -0.853172 0.000206 -0.663051 9 1 0 -0.886009 0.000727 1.838587 10 1 0 3.451618 0.000413 1.748211 11 1 0 3.317710 -0.000348 -0.761304 12 46 0 1.121611 -0.002681 -2.919876 13 46 0 1.335716 -0.002755 -5.458168 14 46 0 3.446560 0.004350 -4.006489 15 46 0 5.555473 0.021970 -2.467036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402307 0.000000 3 C 2.420861 1.407663 0.000000 4 C 2.764710 2.423020 1.407690 0.000000 5 C 2.350791 2.771384 2.424588 1.402034 0.000000 6 N 1.364339 2.422078 2.812165 2.418718 1.365297 7 H 3.412173 2.172211 1.086283 2.172372 3.414885 8 H 1.085765 2.173062 3.416256 3.849816 3.315887 9 H 2.156766 1.085512 2.179483 3.419457 3.856240 10 H 3.849516 3.418881 2.178597 1.085462 2.153970 11 H 3.314082 3.858544 3.426744 2.183904 1.088224 12 Pd 3.014703 4.359127 4.921983 4.393386 3.065623 13 Pd 5.511152 6.885457 7.457633 6.812628 5.424388 14 Pd 5.167083 6.301419 6.382083 5.350897 3.996496 15 Pd 5.975429 6.666414 6.177698 4.827575 3.901130 6 7 8 9 10 6 N 0.000000 7 H 3.898447 0.000000 8 H 2.089948 4.327989 0.000000 9 H 3.392753 2.525581 2.501854 0.000000 10 H 3.389010 2.524446 4.934106 4.338568 0.000000 11 H 2.086893 4.338907 4.172039 4.942740 2.513085 12 Pd 2.110440 6.008194 2.998839 5.164641 5.217276 13 Pd 4.647043 8.543558 5.271091 7.627497 7.510589 14 Pd 3.887113 7.406582 5.446678 7.275719 5.754703 15 Pd 4.629896 6.989295 6.657746 7.748002 4.711155 11 12 13 14 15 11 H 0.000000 12 Pd 3.079332 0.000000 13 Pd 5.097925 2.547307 0.000000 14 Pd 3.247745 2.566353 2.561852 0.000000 15 Pd 2.813824 4.456995 5.172411 2.611080 0.000000 Symmetry turned off by external request. Stoichiometry C5H5NPd4 Framework group C1[X(C5H5NPd4)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 0.3101297 0.2690158 0.1440571 Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 152 basis functions, 370 primitive gaussians, 160 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 885.4069890367 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2580 LenP2D= 11999. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 152 RedAO= T NBF= 152 NBsUse= 152 1.00D-06 NBFU= 152 Defaulting to unpruned grid for atomic number 46. Initial guess read from the read-write file: Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.62D-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 46. Defaulting to unpruned grid for atomic number 46. 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. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. EnCoef did 5 forward-backward iterations SCF Done: E(RB+HF-LYP) = -755.225052127 A.U. after 19 cycles Convg = 0.3033D-08 -V/T = 2.7484 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2580 LenP2D= 11999. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000846690 -0.000001047 0.000189087 2 6 0.000040102 0.000017622 -0.000298610 3 6 0.000468917 -0.000003614 0.000265924 4 6 -0.000309237 0.000006895 0.000742572 5 6 -0.001959353 -0.000004068 -0.002592689 6 7 0.001974898 -0.000015955 -0.000958875 7 1 0.000009274 -0.000002305 0.000101473 8 1 0.000276004 -0.000009557 -0.000337291 9 1 0.000028430 -0.000002854 -0.000124495 10 1 0.000064589 -0.000001004 -0.000018664 11 1 -0.000093330 0.000000676 -0.000014315 12 46 -0.000687573 0.000030269 0.004089495 13 46 -0.002674778 -0.000002164 -0.002761732 14 46 0.002045379 -0.000020430 -0.000969211 15 46 -0.000030013 0.000007535 0.002687331 ------------------------------------------------------------------- Cartesian Forces: Max 0.004089495 RMS 0.001171115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003052438 RMS 0.000694077 Search for a local minimum. Step number 6 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 Trust test= 1.22D+00 RLast= 5.45D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00370 0.01989 0.02000 0.02010 0.02013 Eigenvalues --- 0.02084 0.02132 0.02149 0.02169 0.02194 Eigenvalues --- 0.02199 0.02206 0.02814 0.06294 0.06940 Eigenvalues --- 0.08834 0.10383 0.14499 0.15999 0.16000 Eigenvalues --- 0.16000 0.16052 0.16604 0.17297 0.21997 Eigenvalues --- 0.22063 0.24029 0.25070 0.35210 0.35265 Eigenvalues --- 0.35350 0.35361 0.35368 0.41040 0.41542 Eigenvalues --- 0.44521 0.45090 0.51764 0.540461000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.14182250D-04. Quartic linear search produced a step of 0.44135. Iteration 1 RMS(Cart)= 0.03043042 RMS(Int)= 0.00838458 Iteration 2 RMS(Cart)= 0.00829168 RMS(Int)= 0.00029208 Iteration 3 RMS(Cart)= 0.00004661 RMS(Int)= 0.00028722 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028722 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64998 -0.00010 -0.00046 -0.00118 -0.00164 2.64834 R2 2.57823 -0.00117 0.00286 -0.00123 0.00163 2.57986 R3 2.05180 -0.00006 0.00021 -0.00005 0.00016 2.05195 R4 2.66010 0.00020 0.00001 0.00092 0.00093 2.66103 R5 2.05132 -0.00008 0.00005 -0.00018 -0.00013 2.05119 R6 2.66015 -0.00035 -0.00057 -0.00034 -0.00091 2.65924 R7 2.05278 0.00010 -0.00002 0.00006 0.00005 2.05282 R8 2.64946 0.00077 -0.00035 0.00133 0.00098 2.65044 R9 2.05123 0.00005 -0.00007 0.00006 -0.00001 2.05121 R10 2.58004 -0.00253 0.00025 -0.00369 -0.00345 2.57659 R11 2.05645 -0.00007 0.00244 0.00068 0.00312 2.05957 R12 3.98815 -0.00200 -0.00003 -0.01849 -0.01710 3.97105 R13 8.78164 -0.00024 0.00098 0.00168 0.00122 8.78286 R14 7.34558 0.00022 -0.11792 -0.02516 -0.14315 7.20243 R15 8.74923 -0.00180 -0.20048 -0.07889 -0.27924 8.46999 R16 4.81371 0.00150 0.00847 0.01995 0.02980 4.84351 R17 4.84970 0.00091 -0.03020 0.00286 -0.02738 4.82232 R18 4.84120 0.00305 0.00083 0.03644 0.03737 4.87857 R19 4.93423 0.00227 -0.01235 0.01253 0.00006 4.93429 A1 2.13265 0.00015 0.00151 -0.00007 0.00144 2.13410 A2 2.11510 0.00037 -0.00199 0.00189 -0.00010 2.11500 A3 2.03543 -0.00052 0.00048 -0.00183 -0.00134 2.03409 A4 2.07653 -0.00003 -0.00065 0.00006 -0.00059 2.07594 A5 2.08857 -0.00008 0.00087 -0.00111 -0.00024 2.08833 A6 2.11808 0.00012 -0.00022 0.00105 0.00083 2.11891 A7 2.07307 -0.00058 -0.00001 -0.00089 -0.00090 2.07217 A8 2.10494 0.00029 0.00030 0.00028 0.00058 2.10552 A9 2.10517 0.00029 -0.00029 0.00061 0.00032 2.10549 A10 2.08207 -0.00009 0.00067 0.00008 0.00075 2.08282 A11 2.11663 0.00009 -0.00014 0.00068 0.00054 2.11717 A12 2.08449 0.00000 -0.00053 -0.00076 -0.00130 2.08319 A13 2.12676 0.00025 0.00083 -0.00037 0.00046 2.12722 A14 2.13026 -0.00006 0.00010 -0.00211 -0.00201 2.12825 A15 2.02617 -0.00019 -0.00093 0.00248 0.00155 2.02771 A16 2.07529 0.00030 -0.00236 0.00118 -0.00117 2.07412 A17 2.07321 0.00019 -0.02033 -0.00343 -0.02346 2.04975 A18 2.14771 -0.00025 -0.00076 -0.00349 -0.00425 2.14346 A19 2.73161 0.00018 -0.00023 0.00136 0.00063 2.73223 A20 2.95254 -0.00062 -0.01292 -0.00898 -0.02210 2.93043 A21 2.13468 -0.00049 0.02269 0.00224 0.02463 2.15932 A22 2.06018 -0.00005 0.00312 0.00231 0.00542 2.06560 A23 1.47628 -0.00048 0.00258 -0.00254 0.00055 1.47683 A24 0.87732 -0.00092 -0.01056 -0.01017 -0.02092 0.85640 A25 1.25738 0.00043 0.03325 0.01240 0.04555 1.30293 A26 1.18287 0.00088 0.01368 0.01248 0.02635 1.20922 A27 2.07383 -0.00118 -0.00458 -0.01513 -0.02001 2.05383 A28 3.16971 0.00129 -0.00091 0.01501 0.01415 3.18387 A29 3.13660 -0.00003 -0.00021 -0.00010 -0.00029 3.13631 D1 0.00018 0.00000 0.00001 -0.00011 -0.00011 0.00007 D2 3.14157 0.00000 -0.00006 0.00015 0.00009 -3.14152 D3 -3.14130 0.00000 0.00005 -0.00015 -0.00010 -3.14140 D4 0.00009 0.00000 -0.00001 0.00011 0.00010 0.00019 D5 -0.00023 -0.00001 0.00002 -0.00004 -0.00001 -0.00024 D6 3.14061 0.00002 -0.00027 0.00162 0.00133 -3.14125 D7 3.14127 -0.00001 0.00015 -0.00049 -0.00032 3.14095 D8 -3.13775 0.00000 0.00039 -0.00038 -0.00001 -3.13776 D9 -0.02717 0.00001 0.00055 0.00029 0.00084 -0.02634 D10 3.14125 -0.00001 -0.00002 0.00000 -0.00002 3.14123 D11 -0.00110 0.00002 -0.00032 0.00165 0.00132 0.00023 D12 -0.00043 0.00000 0.00011 -0.00045 -0.00032 -0.00075 D13 0.00373 0.00000 0.00034 -0.00034 -0.00001 0.00372 D14 3.11431 0.00001 0.00051 0.00033 0.00083 3.11514 D15 -0.00004 0.00000 -0.00003 0.00020 0.00017 0.00012 D16 3.14149 0.00000 -0.00003 0.00016 0.00013 -3.14157 D17 -3.14143 0.00000 0.00004 -0.00007 -0.00003 -3.14146 D18 0.00010 0.00000 0.00004 -0.00011 -0.00007 0.00003 D19 -0.00004 0.00000 0.00003 -0.00014 -0.00011 -0.00015 D20 3.14151 -0.00001 0.00004 -0.00014 -0.00010 3.14141 D21 -3.14157 0.00000 0.00003 -0.00010 -0.00007 3.14154 D22 -0.00002 0.00000 0.00004 -0.00010 -0.00007 -0.00008 D23 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D24 3.14153 -0.00001 0.00003 -0.00018 -0.00016 3.14137 D25 -3.14156 0.00000 -0.00001 -0.00001 -0.00002 -3.14158 D26 -0.00002 0.00000 0.00002 -0.00018 -0.00017 -0.00018 D27 0.00014 0.00001 -0.00003 0.00010 0.00007 0.00022 D28 -3.14066 -0.00002 0.00028 -0.00161 -0.00134 3.14118 D29 -3.14136 0.00001 -0.00015 0.00053 0.00036 -3.14100 D30 3.14011 0.00001 -0.00017 0.00024 0.00007 3.14018 D31 3.13515 -0.00001 -0.00041 -0.00018 -0.00058 3.13457 D32 -3.14140 0.00001 -0.00005 0.00027 0.00021 -3.14119 D33 0.00097 -0.00002 0.00026 -0.00145 -0.00120 -0.00022 D34 0.00027 0.00001 -0.00017 0.00069 0.00050 0.00078 D35 -0.00144 0.00001 -0.00020 0.00040 0.00021 -0.00123 D36 -0.00639 -0.00001 -0.00044 -0.00002 -0.00044 -0.00684 Item Value Threshold Converged? Maximum Force 0.003052 0.000450 NO RMS Force 0.000694 0.000300 NO Maximum Displacement 0.239175 0.001800 NO RMS Displacement 0.037773 0.001200 NO Predicted change in Energy=-4.255894D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.086756 0.000111 -0.106609 2 6 0 0.075966 0.000532 1.294790 3 6 0 1.302965 0.000436 1.985713 4 6 0 2.497786 0.000070 1.242312 5 6 0 2.435325 -0.000368 -0.158849 6 7 0 1.246609 -0.000476 -0.826692 7 1 0 1.326732 0.000733 3.071761 8 1 0 -0.837873 0.000349 -0.675930 9 1 0 -0.871433 0.000930 1.824526 10 1 0 3.466601 0.000154 1.731814 11 1 0 3.333601 -0.000459 -0.776042 12 46 0 1.085697 -0.000412 -2.921911 13 46 0 1.325920 -0.004382 -5.473703 14 46 0 3.416993 0.003710 -3.959723 15 46 0 5.465306 0.022457 -2.340470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401441 0.000000 3 C 2.420119 1.408155 0.000000 4 C 2.762726 2.422389 1.407211 0.000000 5 C 2.349150 2.771217 2.425157 1.402553 0.000000 6 N 1.365202 2.423033 2.812969 2.417896 1.363474 7 H 3.411682 2.173025 1.086308 2.172154 3.415526 8 H 1.085848 2.172289 3.415777 3.847892 3.313789 9 H 2.155785 1.085442 2.180364 3.419154 3.855960 10 H 3.847487 3.418684 2.178483 1.085456 2.153634 11 H 3.315139 3.860121 3.427940 2.184569 1.089875 12 Pd 2.987275 4.335912 4.912432 4.397130 3.075063 13 Pd 5.508289 6.882944 7.459453 6.817489 5.429408 14 Pd 5.092836 6.226747 6.310098 5.282625 3.925600 15 Pd 5.824039 6.500814 6.003451 4.652204 3.733735 6 7 8 9 10 6 N 0.000000 7 H 3.899276 0.000000 8 H 2.089927 4.327898 0.000000 9 H 3.393384 2.527355 2.500681 0.000000 10 H 3.387377 2.524777 4.932112 4.339025 0.000000 11 H 2.087607 4.339714 4.172675 4.944216 2.511381 12 Pd 2.101390 5.998517 2.957120 5.134105 5.227415 13 Pd 4.647690 8.545466 5.263141 7.621846 7.516783 14 Pd 3.811361 7.335596 5.374681 7.200566 5.691754 15 Pd 4.482126 6.813260 6.519298 7.583002 4.536388 11 12 13 14 15 11 H 0.000000 12 Pd 3.107705 0.000000 13 Pd 5.108701 2.563077 0.000000 14 Pd 3.184775 2.551864 2.581626 0.000000 15 Pd 2.644263 4.418096 5.191569 2.611114 0.000000 Symmetry turned off by external request. Stoichiometry C5H5NPd4 Framework group C1[X(C5H5NPd4)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 0.3224676 0.2662693 0.1458436 Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 152 basis functions, 370 primitive gaussians, 160 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 889.3808786777 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2580 LenP2D= 12042. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 152 RedAO= T NBF= 152 NBsUse= 152 1.00D-06 NBFU= 152 Defaulting to unpruned grid for atomic number 46. Initial guess read from the read-write file: Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.62D-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 46. Defaulting to unpruned grid for atomic number 46. 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. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. SCF Done: E(RB+HF-LYP) = -755.225642097 A.U. after 18 cycles Convg = 0.6149D-08 -V/T = 2.7483 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2580 LenP2D= 12042. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000640488 -0.000010106 0.000254897 2 6 0.000232560 -0.000010496 -0.000089197 3 6 0.000358995 0.000003977 0.000213516 4 6 -0.000236937 -0.000004187 0.000605553 5 6 -0.000973411 -0.000007286 -0.002637090 6 7 -0.000722166 0.000075069 0.000168426 7 1 -0.000005460 0.000000702 0.000074771 8 1 0.000227628 -0.000006392 -0.000240698 9 1 0.000024909 0.000002543 -0.000059899 10 1 0.000050890 -0.000001522 -0.000005361 11 1 0.000265318 0.000017510 -0.000361749 12 46 0.000413919 -0.000049889 0.002541153 13 46 -0.001547658 0.000034292 -0.000364437 14 46 0.001535180 -0.000042013 -0.003176829 15 46 -0.000264256 -0.000002202 0.003076944 ------------------------------------------------------------------- Cartesian Forces: Max 0.003176829 RMS 0.000955274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002407719 RMS 0.000680555 Search for a local minimum. Step number 7 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 Trust test= 1.39D+00 RLast= 3.28D-01 DXMaxT set to 9.83D-01 Eigenvalues --- 0.00186 0.01989 0.02000 0.02010 0.02013 Eigenvalues --- 0.02084 0.02132 0.02149 0.02169 0.02197 Eigenvalues --- 0.02203 0.02206 0.02700 0.06119 0.07029 Eigenvalues --- 0.08769 0.10557 0.13014 0.15999 0.15999 Eigenvalues --- 0.16000 0.16013 0.16401 0.17400 0.22005 Eigenvalues --- 0.22047 0.24116 0.25862 0.35218 0.35337 Eigenvalues --- 0.35358 0.35361 0.35384 0.41046 0.41457 Eigenvalues --- 0.44488 0.45083 0.51771 0.527671000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.82713705D-04. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.04253033 RMS(Int)= 0.06081173 Iteration 2 RMS(Cart)= 0.03030968 RMS(Int)= 0.03356267 Iteration 3 RMS(Cart)= 0.02355788 RMS(Int)= 0.00981346 Iteration 4 RMS(Cart)= 0.00951455 RMS(Int)= 0.00060282 Iteration 5 RMS(Cart)= 0.00006188 RMS(Int)= 0.00059863 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00059863 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64834 0.00017 -0.00327 0.00058 -0.00269 2.64565 R2 2.57986 -0.00092 0.00326 -0.00005 0.00322 2.58308 R3 2.05195 -0.00007 0.00031 -0.00016 0.00015 2.05211 R4 2.66103 0.00021 0.00186 0.00113 0.00298 2.66401 R5 2.05119 -0.00005 -0.00026 -0.00005 -0.00032 2.05087 R6 2.65924 -0.00026 -0.00181 -0.00075 -0.00256 2.65669 R7 2.05282 0.00007 0.00009 0.00012 0.00022 2.05304 R8 2.65044 0.00057 0.00196 0.00106 0.00302 2.65346 R9 2.05121 0.00004 -0.00002 0.00010 0.00008 2.05130 R10 2.57659 -0.00172 -0.00689 -0.00265 -0.00954 2.56705 R11 2.05957 0.00042 0.00624 0.00546 0.01170 2.07126 R12 3.97105 -0.00167 -0.03421 -0.01050 -0.04235 3.92870 R13 8.78286 -0.00073 0.00245 -0.01477 -0.01503 8.76783 R14 7.20243 0.00170 -0.28630 -0.03519 -0.32071 6.88172 R15 8.46999 -0.00194 -0.55849 -0.20067 -0.75888 7.71111 R16 4.84351 0.00042 0.05960 -0.00221 0.06001 4.90352 R17 4.82232 0.00043 -0.05476 -0.01047 -0.06594 4.75639 R18 4.87857 0.00168 0.07473 -0.00067 0.07421 4.95277 R19 4.93429 0.00241 0.00013 0.01574 0.01523 4.94952 A1 2.13410 -0.00022 0.00289 -0.00310 -0.00022 2.13388 A2 2.11500 0.00045 -0.00020 0.00285 0.00265 2.11765 A3 2.03409 -0.00022 -0.00269 0.00026 -0.00243 2.03165 A4 2.07594 0.00010 -0.00118 0.00149 0.00031 2.07625 A5 2.08833 -0.00009 -0.00047 -0.00063 -0.00111 2.08723 A6 2.11891 -0.00001 0.00165 -0.00086 0.00079 2.11970 A7 2.07217 -0.00037 -0.00179 -0.00040 -0.00220 2.06998 A8 2.10552 0.00018 0.00115 0.00011 0.00127 2.10679 A9 2.10549 0.00019 0.00064 0.00029 0.00093 2.10642 A10 2.08282 -0.00013 0.00151 -0.00050 0.00101 2.08383 A11 2.11717 0.00009 0.00108 0.00074 0.00182 2.11900 A12 2.08319 0.00004 -0.00259 -0.00025 -0.00284 2.08035 A13 2.12722 0.00012 0.00092 -0.00025 0.00068 2.12790 A14 2.12825 0.00009 -0.00401 0.00123 -0.00278 2.12547 A15 2.02771 -0.00021 0.00309 -0.00099 0.00210 2.02982 A16 2.07412 0.00050 -0.00235 0.00276 0.00041 2.07452 A17 2.04975 0.00091 -0.04692 -0.00229 -0.04890 2.00085 A18 2.14346 0.00019 -0.00850 0.00101 -0.00767 2.13579 A19 2.73223 0.00048 0.00125 0.00199 0.00201 2.73424 A20 2.93043 -0.00095 -0.04421 -0.01926 -0.06460 2.86583 A21 2.15932 -0.00141 0.04927 -0.00047 0.04849 2.20781 A22 2.06560 -0.00069 0.01085 -0.00377 0.00726 2.07286 A23 1.47683 -0.00098 0.00110 -0.00476 -0.00242 1.47441 A24 0.85640 -0.00145 -0.04185 -0.02204 -0.06502 0.79138 A25 1.30293 0.00004 0.09111 0.02159 0.11353 1.41647 A26 1.20922 0.00076 0.05271 0.01824 0.07227 1.28149 A27 2.05383 -0.00172 -0.04001 -0.04009 -0.08012 1.97371 A28 3.18387 0.00188 0.02831 0.03935 0.06748 3.25135 A29 3.13631 -0.00008 -0.00059 -0.00101 -0.00141 3.13490 D1 0.00007 0.00001 -0.00021 0.00150 0.00123 0.00131 D2 -3.14152 0.00001 0.00018 0.00045 0.00060 -3.14092 D3 -3.14140 0.00001 -0.00020 0.00112 0.00088 -3.14052 D4 0.00019 0.00000 0.00019 0.00008 0.00025 0.00043 D5 -0.00024 -0.00002 -0.00003 -0.00151 -0.00140 -0.00165 D6 -3.14125 -0.00005 0.00266 -0.00737 -0.00462 3.13731 D7 3.14095 0.00003 -0.00064 0.00326 0.00268 -3.13955 D8 -3.13776 0.00002 -0.00001 0.00323 0.00308 -3.13468 D9 -0.02634 0.00003 0.00167 0.00328 0.00481 -0.02153 D10 3.14123 -0.00002 -0.00004 -0.00115 -0.00107 3.14017 D11 0.00023 -0.00004 0.00265 -0.00701 -0.00428 -0.00406 D12 -0.00075 0.00003 -0.00065 0.00362 0.00302 0.00227 D13 0.00372 0.00002 -0.00002 0.00359 0.00342 0.00714 D14 3.11514 0.00003 0.00166 0.00364 0.00515 3.12029 D15 0.00012 0.00000 0.00033 -0.00051 -0.00021 -0.00009 D16 -3.14157 -0.00001 0.00026 -0.00071 -0.00045 3.14117 D17 -3.14146 0.00001 -0.00007 0.00055 0.00043 -3.14103 D18 0.00003 0.00000 -0.00014 0.00035 0.00020 0.00023 D19 -0.00015 -0.00001 -0.00022 -0.00039 -0.00058 -0.00073 D20 3.14141 -0.00001 -0.00021 -0.00011 -0.00027 3.14114 D21 3.14154 0.00000 -0.00015 -0.00018 -0.00034 3.14120 D22 -0.00008 0.00000 -0.00013 0.00009 -0.00003 -0.00012 D23 -0.00002 0.00000 -0.00002 0.00038 0.00042 0.00040 D24 3.14137 0.00000 -0.00032 0.00018 -0.00009 3.14128 D25 -3.14158 0.00000 -0.00003 0.00012 0.00012 -3.14146 D26 -0.00018 0.00000 -0.00033 -0.00009 -0.00039 -0.00058 D27 0.00022 0.00002 0.00014 0.00055 0.00056 0.00078 D28 3.14118 0.00004 -0.00268 0.00680 0.00416 -3.13784 D29 -3.14100 -0.00003 0.00073 -0.00401 -0.00337 3.13881 D30 3.14018 0.00000 0.00014 -0.00133 -0.00122 3.13896 D31 3.13457 -0.00001 -0.00116 0.00110 0.00019 3.13476 D32 -3.14119 0.00002 0.00043 0.00075 0.00105 -3.14014 D33 -0.00022 0.00005 -0.00239 0.00700 0.00465 0.00442 D34 0.00078 -0.00003 0.00101 -0.00381 -0.00289 -0.00211 D35 -0.00123 0.00000 0.00042 -0.00114 -0.00073 -0.00196 D36 -0.00684 -0.00001 -0.00088 0.00129 0.00068 -0.00616 Item Value Threshold Converged? Maximum Force 0.002408 0.000450 NO RMS Force 0.000681 0.000300 NO Maximum Displacement 0.640016 0.001800 NO RMS Displacement 0.100759 0.001200 NO Predicted change in Energy=-7.199593D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.121499 -0.000234 -0.137798 2 6 0 0.115353 0.000584 1.262204 3 6 0 1.345796 0.001527 1.950216 4 6 0 2.535595 0.001498 1.201340 5 6 0 2.467200 -0.000351 -0.201145 6 7 0 1.280563 -0.001663 -0.862366 7 1 0 1.374199 0.002575 3.036266 8 1 0 -0.803575 0.000022 -0.706550 9 1 0 -0.830730 0.001085 1.793942 10 1 0 3.507859 0.002621 1.684051 11 1 0 3.369710 -0.000154 -0.823105 12 46 0 1.013852 -0.010715 -2.924148 13 46 0 1.309812 0.003628 -5.502006 14 46 0 3.351071 0.004774 -3.858124 15 46 0 5.198747 0.018185 -2.001788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400015 0.000000 3 C 2.420477 1.409735 0.000000 4 C 2.760643 2.421007 1.405858 0.000000 5 C 2.346556 2.769941 2.426088 1.404153 0.000000 6 N 1.366905 2.423121 2.813340 2.415367 1.358427 7 H 3.412323 2.175315 1.086422 2.171588 3.416942 8 H 1.085928 2.172652 3.417338 3.845790 3.309592 9 H 2.153686 1.085274 2.182129 3.418088 3.854442 10 H 3.845331 3.418634 2.178385 1.085499 2.153356 11 H 3.319717 3.865146 3.433298 2.189550 1.096065 12 Pd 2.925773 4.281701 4.885668 4.397215 3.086595 13 Pd 5.494254 6.868862 7.452309 6.814499 5.425743 14 Pd 4.926559 6.057032 6.144749 5.124762 3.762280 15 Pd 5.408626 6.041096 5.519406 4.165655 3.271698 6 7 8 9 10 6 N 0.000000 7 H 3.899759 0.000000 8 H 2.089955 4.330286 0.000000 9 H 3.393161 2.530827 2.500639 0.000000 10 H 3.383062 2.526063 4.929852 4.339981 0.000000 11 H 2.089517 4.344746 4.174912 4.949004 2.510960 12 Pd 2.078981 5.971311 2.867211 5.065866 5.239823 13 Pd 4.639735 8.538515 5.240498 7.603472 7.514707 14 Pd 3.641649 7.172213 5.214741 7.030884 5.544392 15 Pd 4.080544 6.325298 6.140508 7.124777 4.055213 11 12 13 14 15 11 H 0.000000 12 Pd 3.156669 0.000000 13 Pd 5.112271 2.594831 0.000000 14 Pd 3.035080 2.516971 2.620895 0.000000 15 Pd 2.176007 4.285432 5.232165 2.619173 0.000000 Symmetry turned off by external request. Stoichiometry C5H5NPd4 Framework group C1[X(C5H5NPd4)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 0.3685941 0.2557958 0.1510043 Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 152 basis functions, 370 primitive gaussians, 160 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 901.9528991815 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2586 LenP2D= 12161. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 152 RedAO= T NBF= 152 NBsUse= 152 1.00D-06 NBFU= 152 Defaulting to unpruned grid for atomic number 46. Initial guess read from the read-write file: Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.62D-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 46. Defaulting to unpruned grid for atomic number 46. 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. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. EnCoef did 3 forward-backward iterations SCF Done: E(RB+HF-LYP) = -755.225521838 A.U. after 19 cycles Convg = 0.6539D-08 -V/T = 2.7482 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2586 LenP2D= 12161. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000861295 -0.000064211 0.001576797 2 6 0.000282145 0.000089896 0.000284943 3 6 -0.000252789 -0.000003319 -0.000197530 4 6 0.000278579 -0.000004193 -0.000147466 5 6 -0.001521224 0.000029997 -0.000299354 6 7 -0.006335118 -0.000144789 0.002766806 7 1 -0.000057169 -0.000008116 -0.000036262 8 1 -0.000029623 -0.000035671 0.000122011 9 1 -0.000032872 0.000001075 0.000102654 10 1 -0.000067382 0.000000303 0.000057866 11 1 0.001271656 -0.000042370 -0.000283711 12 46 0.001381769 0.000239546 -0.001481749 13 46 0.000188639 -0.000104144 0.004086435 14 46 0.002611213 0.000015927 -0.008440832 15 46 0.001420882 0.000030069 0.001889392 ------------------------------------------------------------------- Cartesian Forces: Max 0.008440832 RMS 0.001886338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006072450 RMS 0.000925729 Search for a local minimum. Step number 8 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 8 7 Trust test=-1.67D-01 RLast= 8.59D-01 DXMaxT set to 4.91D-01 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.48495. Iteration 1 RMS(Cart)= 0.03281637 RMS(Int)= 0.01738931 Iteration 2 RMS(Cart)= 0.01728109 RMS(Int)= 0.00025743 Iteration 3 RMS(Cart)= 0.00021687 RMS(Int)= 0.00010922 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00010922 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64565 0.00017 0.00131 0.00000 0.00131 2.64695 R2 2.58308 0.00045 -0.00156 0.00000 -0.00156 2.58152 R3 2.05211 -0.00004 -0.00007 0.00000 -0.00007 2.05203 R4 2.66401 -0.00050 -0.00145 0.00000 -0.00145 2.66257 R5 2.05087 0.00008 0.00015 0.00000 0.00015 2.05102 R6 2.65669 -0.00013 0.00124 0.00000 0.00124 2.65793 R7 2.05304 -0.00004 -0.00010 0.00000 -0.00010 2.05294 R8 2.65346 -0.00008 -0.00147 0.00000 -0.00147 2.65200 R9 2.05130 -0.00003 -0.00004 0.00000 -0.00004 2.05126 R10 2.56705 -0.00023 0.00463 0.00000 0.00463 2.57168 R11 2.07126 0.00121 -0.00567 0.00000 -0.00567 2.06559 R12 3.92870 -0.00023 0.02054 0.00000 0.02015 3.94885 R13 8.76783 -0.00108 0.00729 0.00000 0.00776 8.77559 R14 6.88172 0.00607 0.15553 0.00000 0.15535 7.03707 R15 7.71111 0.00072 0.36802 0.00000 0.36798 8.07909 R16 4.90352 -0.00209 -0.02910 0.00000 -0.02955 4.87397 R17 4.75639 0.00027 0.03198 0.00000 0.03211 4.78850 R18 4.95277 -0.00084 -0.03599 0.00000 -0.03600 4.91677 R19 4.94952 0.00198 -0.00739 0.00000 -0.00727 4.94225 A1 2.13388 0.00018 0.00010 0.00000 0.00010 2.13399 A2 2.11765 -0.00022 -0.00128 0.00000 -0.00128 2.11637 A3 2.03165 0.00004 0.00118 0.00000 0.00118 2.03283 A4 2.07625 0.00000 -0.00015 0.00000 -0.00015 2.07610 A5 2.08723 0.00009 0.00054 0.00000 0.00054 2.08776 A6 2.11970 -0.00008 -0.00039 0.00000 -0.00039 2.11932 A7 2.06998 -0.00001 0.00106 0.00000 0.00107 2.07104 A8 2.10679 -0.00004 -0.00062 0.00000 -0.00062 2.10617 A9 2.10642 0.00006 -0.00045 0.00000 -0.00045 2.10597 A10 2.08383 0.00004 -0.00049 0.00000 -0.00049 2.08334 A11 2.11900 -0.00010 -0.00088 0.00000 -0.00088 2.11811 A12 2.08035 0.00006 0.00138 0.00000 0.00138 2.08173 A13 2.12790 0.00032 -0.00033 0.00000 -0.00033 2.12757 A14 2.12547 -0.00066 0.00135 0.00000 0.00135 2.12682 A15 2.02982 0.00034 -0.00102 0.00000 -0.00102 2.02880 A16 2.07452 -0.00053 -0.00020 0.00000 -0.00020 2.07433 A17 2.00085 0.00203 0.02372 0.00000 0.02368 2.02453 A18 2.13579 0.00071 0.00372 0.00000 0.00376 2.13955 A19 2.73424 0.00075 -0.00097 0.00000 -0.00075 2.73349 A20 2.86583 -0.00083 0.03133 0.00000 0.03156 2.89740 A21 2.20781 -0.00150 -0.02352 0.00000 -0.02348 2.18433 A22 2.07286 -0.00019 -0.00352 0.00000 -0.00356 2.06930 A23 1.47441 -0.00022 0.00117 0.00000 0.00095 1.47536 A24 0.79138 -0.00030 0.03153 0.00000 0.03177 0.82314 A25 1.41647 -0.00120 -0.05506 0.00000 -0.05526 1.36121 A26 1.28149 0.00012 -0.03505 0.00000 -0.03532 1.24617 A27 1.97371 -0.00215 0.03885 0.00000 0.03881 2.01252 A28 3.25135 0.00257 -0.03273 0.00000 -0.03265 3.21870 A29 3.13490 0.00009 0.00069 0.00000 0.00065 3.13554 D1 0.00131 -0.00004 -0.00060 0.00000 -0.00059 0.00072 D2 -3.14092 -0.00001 -0.00029 0.00000 -0.00028 -3.14121 D3 -3.14052 -0.00003 -0.00043 0.00000 -0.00042 -3.14094 D4 0.00043 -0.00001 -0.00012 0.00000 -0.00012 0.00032 D5 -0.00165 0.00003 0.00068 0.00000 0.00065 -0.00100 D6 3.13731 0.00019 0.00224 0.00000 0.00221 3.13953 D7 -3.13955 -0.00011 -0.00130 0.00000 -0.00131 -3.14086 D8 -3.13468 -0.00003 -0.00149 0.00000 -0.00146 -3.13614 D9 -0.02153 -0.00002 -0.00233 0.00000 -0.00230 -0.02383 D10 3.14017 0.00003 0.00052 0.00000 0.00049 3.14066 D11 -0.00406 0.00019 0.00208 0.00000 0.00205 -0.00200 D12 0.00227 -0.00012 -0.00147 0.00000 -0.00147 0.00079 D13 0.00714 -0.00004 -0.00166 0.00000 -0.00162 0.00551 D14 3.12029 -0.00003 -0.00250 0.00000 -0.00246 3.11782 D15 -0.00009 0.00002 0.00010 0.00000 0.00011 0.00002 D16 3.14117 0.00002 0.00022 0.00000 0.00022 3.14138 D17 -3.14103 -0.00001 -0.00021 0.00000 -0.00020 -3.14123 D18 0.00023 0.00000 -0.00010 0.00000 -0.00009 0.00013 D19 -0.00073 0.00001 0.00028 0.00000 0.00027 -0.00045 D20 3.14114 0.00000 0.00013 0.00000 0.00012 3.14126 D21 3.14120 0.00001 0.00017 0.00000 0.00017 3.14137 D22 -0.00012 -0.00001 0.00002 0.00000 0.00001 -0.00010 D23 0.00040 -0.00002 -0.00020 0.00000 -0.00022 0.00018 D24 3.14128 -0.00001 0.00004 0.00000 0.00003 3.14131 D25 -3.14146 -0.00001 -0.00006 0.00000 -0.00007 -3.14153 D26 -0.00058 0.00000 0.00019 0.00000 0.00018 -0.00039 D27 0.00078 0.00000 -0.00027 0.00000 -0.00024 0.00054 D28 -3.13784 -0.00019 -0.00202 0.00000 -0.00204 -3.13988 D29 3.13881 0.00014 0.00164 0.00000 0.00166 3.14047 D30 3.13896 0.00003 0.00059 0.00000 0.00060 3.13956 D31 3.13476 -0.00005 -0.00009 0.00000 -0.00016 3.13460 D32 -3.14014 -0.00001 -0.00051 0.00000 -0.00048 -3.14062 D33 0.00442 -0.00019 -0.00225 0.00000 -0.00228 0.00215 D34 -0.00211 0.00013 0.00140 0.00000 0.00142 -0.00068 D35 -0.00196 0.00002 0.00035 0.00000 0.00036 -0.00160 D36 -0.00616 -0.00005 -0.00033 0.00000 -0.00039 -0.00655 Item Value Threshold Converged? Maximum Force 0.006072 0.000450 NO RMS Force 0.000926 0.000300 NO Maximum Displacement 0.305159 0.001800 NO RMS Displacement 0.048629 0.001200 NO Predicted change in Energy=-6.222737D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.104489 -0.000079 -0.122393 2 6 0 0.096578 0.000537 1.278291 3 6 0 1.325591 0.000968 1.967290 4 6 0 2.517570 0.000789 1.220652 5 6 0 2.451567 -0.000360 -0.181171 6 7 0 1.263687 -0.001107 -0.845188 7 1 0 1.352122 0.001644 3.053333 8 1 0 -0.820567 0.000181 -0.691100 9 1 0 -0.849960 0.000988 1.809387 10 1 0 3.488336 0.001416 1.706323 11 1 0 3.351810 -0.000280 -0.801130 12 46 0 1.047148 -0.005762 -2.923573 13 46 0 1.315774 -0.000305 -5.488735 14 46 0 3.382167 0.004309 -3.907726 15 46 0 5.330643 0.020445 -2.163271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400707 0.000000 3 C 2.420303 1.408969 0.000000 4 C 2.761654 2.421678 1.406514 0.000000 5 C 2.347814 2.770561 2.425636 1.403377 0.000000 6 N 1.366079 2.423078 2.813160 2.416593 1.360874 7 H 3.412012 2.174204 1.086367 2.171863 3.416255 8 H 1.085889 2.172477 3.416582 3.846811 3.311629 9 H 2.154704 1.085356 2.181273 3.418606 3.855179 10 H 3.846378 3.418660 2.178433 1.085478 2.153492 11 H 3.317496 3.862711 3.430703 2.187136 1.093063 12 Pd 2.955546 4.308049 4.898788 4.397362 3.081103 13 Pd 5.501349 6.875979 7.456032 6.816172 5.427731 14 Pd 5.007188 6.139209 6.224575 5.200750 3.840996 15 Pd 5.610552 6.264199 5.753466 4.400535 3.495459 6 7 8 9 10 6 N 0.000000 7 H 3.899524 0.000000 8 H 2.089942 4.329129 0.000000 9 H 3.393269 2.529143 2.500660 0.000000 10 H 3.385155 2.525440 4.930951 4.339520 0.000000 11 H 2.088588 4.342309 4.173827 4.946683 2.511168 12 Pd 2.089641 5.984687 2.910727 5.099018 5.234061 13 Pd 4.643840 8.542146 5.251786 7.612687 7.515909 14 Pd 3.723859 7.251029 5.292416 7.113107 5.615053 15 Pd 4.275271 6.560636 6.324957 7.347262 4.285816 11 12 13 14 15 11 H 0.000000 12 Pd 3.133092 0.000000 13 Pd 5.110683 2.579195 0.000000 14 Pd 3.106747 2.533963 2.601844 0.000000 15 Pd 2.402423 4.350526 5.213283 2.615328 0.000000 Symmetry turned off by external request. Stoichiometry C5H5NPd4 Framework group C1[X(C5H5NPd4)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 0.3445845 0.2609350 0.1484914 Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 152 basis functions, 370 primitive gaussians, 160 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 895.5679877571 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2584 LenP2D= 12105. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 152 RedAO= T NBF= 152 NBsUse= 152 1.00D-06 NBFU= 152 Defaulting to unpruned grid for atomic number 46. Initial guess read from the read-write file: Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.62D-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 46. Defaulting to unpruned grid for atomic number 46. 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. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. EnCoef did 9 forward-backward iterations EnCoef did 100 forward-backward iterations Restarting incremental Fock formation. SCF Done: E(RB+HF-LYP) = -755.226053074 A.U. after 20 cycles Convg = 0.1533D-08 -V/T = 2.7483 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2584 LenP2D= 12105. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000767572 -0.000040731 0.000897445 2 6 0.000265686 0.000042346 0.000103249 3 6 0.000044289 0.000000680 0.000000924 4 6 0.000010397 -0.000003157 0.000204648 5 6 -0.000415967 0.000010453 -0.001950570 6 7 -0.003698667 -0.000038515 0.001409146 7 1 -0.000036186 -0.000004241 0.000017692 8 1 0.000104319 -0.000023117 -0.000059675 9 1 -0.000004467 0.000001904 0.000025989 10 1 0.000004019 -0.000000575 0.000017152 11 1 0.000569086 0.000000900 -0.000099514 12 46 0.001067064 0.000106397 0.000548192 13 46 -0.000623154 -0.000034247 0.001920818 14 46 0.002023185 -0.000020924 -0.005675586 15 46 -0.000077175 0.000002827 0.002640089 ------------------------------------------------------------------- Cartesian Forces: Max 0.005675586 RMS 0.001250167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003793569 RMS 0.000716195 Search for a local minimum. Step number 9 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 7 9 Eigenvalues --- 0.00365 0.01989 0.02000 0.02010 0.02013 Eigenvalues --- 0.02085 0.02132 0.02150 0.02170 0.02197 Eigenvalues --- 0.02205 0.02216 0.02627 0.05822 0.07317 Eigenvalues --- 0.08823 0.10639 0.12188 0.15999 0.16000 Eigenvalues --- 0.16004 0.16012 0.16448 0.17599 0.22005 Eigenvalues --- 0.22048 0.24139 0.25432 0.35216 0.35331 Eigenvalues --- 0.35357 0.35361 0.35383 0.41042 0.41481 Eigenvalues --- 0.44499 0.45077 0.51772 0.527381000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.30685206D-04. Quartic linear search produced a step of 0.00022. Iteration 1 RMS(Cart)= 0.01048151 RMS(Int)= 0.00014775 Iteration 2 RMS(Cart)= 0.00011735 RMS(Int)= 0.00004171 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004171 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64695 0.00015 0.00000 -0.00019 -0.00019 2.64676 R2 2.58152 -0.00032 0.00000 -0.00060 -0.00060 2.58092 R3 2.05203 -0.00006 0.00000 -0.00015 -0.00015 2.05188 R4 2.66257 -0.00011 0.00000 0.00023 0.00023 2.66279 R5 2.05102 0.00002 0.00000 -0.00002 -0.00002 2.05100 R6 2.65793 -0.00013 0.00000 -0.00056 -0.00056 2.65736 R7 2.05294 0.00002 0.00000 0.00008 0.00008 2.05302 R8 2.65200 0.00022 0.00000 0.00107 0.00107 2.65307 R9 2.05126 0.00001 0.00000 0.00003 0.00003 2.05129 R10 2.57168 -0.00062 0.00000 -0.00287 -0.00287 2.56881 R11 2.06559 0.00052 0.00000 0.00235 0.00235 2.06794 R12 3.94885 -0.00098 0.00000 -0.00132 -0.00130 3.94755 R13 8.77559 -0.00096 0.00000 0.00857 0.00846 8.78404 R14 7.03707 0.00379 -0.00004 0.03757 0.03760 7.07467 R15 8.07909 -0.00117 -0.00009 -0.05469 -0.05488 8.02421 R16 4.87397 -0.00083 0.00001 0.00532 0.00537 4.87934 R17 4.78850 0.00024 -0.00001 0.02154 0.02157 4.81007 R18 4.91677 0.00039 0.00001 0.02196 0.02202 4.93879 R19 4.94225 0.00208 0.00000 0.02081 0.02091 4.96316 A1 2.13399 -0.00009 0.00000 -0.00019 -0.00019 2.13379 A2 2.11637 0.00015 0.00000 0.00126 0.00126 2.11762 A3 2.03283 -0.00007 0.00000 -0.00107 -0.00107 2.03177 A4 2.07610 0.00006 0.00000 0.00021 0.00021 2.07632 A5 2.08776 -0.00001 0.00000 -0.00029 -0.00029 2.08748 A6 2.11932 -0.00005 0.00000 0.00007 0.00007 2.11939 A7 2.07104 -0.00012 0.00000 -0.00066 -0.00066 2.07038 A8 2.10617 0.00002 0.00000 0.00008 0.00008 2.10626 A9 2.10597 0.00010 0.00000 0.00058 0.00058 2.10655 A10 2.08334 -0.00003 0.00000 0.00001 0.00001 2.08335 A11 2.11811 0.00000 0.00000 0.00027 0.00027 2.11839 A12 2.08173 0.00003 0.00000 -0.00028 -0.00028 2.08145 A13 2.12757 0.00005 0.00000 0.00015 0.00015 2.12772 A14 2.12682 -0.00027 0.00000 -0.00264 -0.00264 2.12418 A15 2.02880 0.00023 0.00000 0.00249 0.00249 2.03129 A16 2.07433 0.00013 0.00000 0.00048 0.00048 2.07481 A17 2.02453 0.00152 -0.00001 0.00521 0.00525 2.02978 A18 2.13955 0.00050 0.00000 -0.00020 -0.00018 2.13937 A19 2.73349 0.00066 0.00000 0.00245 0.00246 2.73595 A20 2.89740 -0.00098 -0.00001 -0.00869 -0.00861 2.88879 A21 2.18433 -0.00165 0.00001 -0.00569 -0.00573 2.17860 A22 2.06930 -0.00063 0.00000 -0.00027 -0.00030 2.06900 A23 1.47536 -0.00080 0.00000 -0.00292 -0.00293 1.47242 A24 0.82314 -0.00111 -0.00001 -0.00916 -0.00908 0.81406 A25 1.36121 -0.00055 0.00001 0.00346 0.00334 1.36454 A26 1.24617 0.00048 0.00001 0.00890 0.00880 1.25497 A27 2.01252 -0.00205 -0.00001 -0.02740 -0.02726 1.98526 A28 3.21870 0.00232 0.00001 0.03131 0.03116 3.24986 A29 3.13554 0.00001 0.00000 0.00012 0.00011 3.13566 D1 0.00072 -0.00001 0.00000 -0.00076 -0.00076 -0.00004 D2 -3.14121 0.00000 0.00000 -0.00012 -0.00012 -3.14133 D3 -3.14094 -0.00001 0.00000 -0.00074 -0.00073 3.14151 D4 0.00032 0.00000 0.00000 -0.00010 -0.00010 0.00022 D5 -0.00100 0.00000 0.00000 0.00049 0.00048 -0.00051 D6 3.13953 0.00009 0.00000 0.00442 0.00444 -3.13922 D7 -3.14086 -0.00005 0.00000 -0.00156 -0.00157 3.14075 D8 -3.13614 -0.00001 0.00000 -0.00159 -0.00159 -3.13773 D9 -0.02383 0.00001 0.00000 0.00011 0.00012 -0.02371 D10 3.14066 0.00000 0.00000 0.00047 0.00046 3.14112 D11 -0.00200 0.00009 0.00000 0.00440 0.00441 0.00241 D12 0.00079 -0.00005 0.00000 -0.00159 -0.00159 -0.00080 D13 0.00551 -0.00001 0.00000 -0.00162 -0.00161 0.00390 D14 3.11782 0.00001 0.00000 0.00009 0.00010 3.11792 D15 0.00002 0.00001 0.00000 0.00043 0.00043 0.00046 D16 3.14138 0.00001 0.00000 0.00052 0.00052 -3.14129 D17 -3.14123 0.00000 0.00000 -0.00022 -0.00022 -3.14145 D18 0.00013 0.00000 0.00000 -0.00013 -0.00013 0.00000 D19 -0.00045 0.00000 0.00000 0.00012 0.00012 -0.00033 D20 3.14126 -0.00001 0.00000 -0.00015 -0.00015 3.14111 D21 3.14137 0.00000 0.00000 0.00004 0.00004 3.14141 D22 -0.00010 0.00000 0.00000 -0.00023 -0.00023 -0.00033 D23 0.00018 -0.00001 0.00000 -0.00041 -0.00041 -0.00023 D24 3.14131 -0.00001 0.00000 -0.00056 -0.00056 3.14075 D25 -3.14153 0.00000 0.00000 -0.00014 -0.00014 3.14151 D26 -0.00039 -0.00001 0.00000 -0.00030 -0.00029 -0.00069 D27 0.00054 0.00001 0.00000 0.00011 0.00011 0.00065 D28 -3.13988 -0.00009 0.00000 -0.00423 -0.00421 3.13909 D29 3.14047 0.00006 0.00000 0.00208 0.00208 -3.14063 D30 3.13956 0.00002 0.00000 0.00095 0.00094 3.14051 D31 3.13460 -0.00002 0.00000 -0.00034 -0.00034 3.13426 D32 -3.14062 0.00001 0.00000 0.00025 0.00025 -3.14037 D33 0.00215 -0.00008 0.00000 -0.00408 -0.00407 -0.00192 D34 -0.00068 0.00006 0.00000 0.00222 0.00222 0.00154 D35 -0.00160 0.00002 0.00000 0.00110 0.00109 -0.00051 D36 -0.00655 -0.00002 0.00000 -0.00020 -0.00020 -0.00675 Item Value Threshold Converged? Maximum Force 0.003794 0.000450 NO RMS Force 0.000716 0.000300 NO Maximum Displacement 0.069000 0.001800 NO RMS Displacement 0.010458 0.001200 NO Predicted change in Energy=-2.183828D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.104103 -0.000038 -0.121447 2 6 0 0.098713 0.000563 1.279149 3 6 0 1.328923 0.000325 1.966257 4 6 0 2.518970 0.000053 1.217101 5 6 0 2.449806 -0.000376 -0.185138 6 7 0 1.261870 -0.000803 -0.845937 7 1 0 1.357267 0.000490 3.052296 8 1 0 -0.821191 0.000044 -0.689610 9 1 0 -0.847010 0.000913 1.811672 10 1 0 3.490971 0.000311 1.700332 11 1 0 3.351327 0.000182 -0.805438 12 46 0 1.052973 0.002827 -2.924417 13 46 0 1.305691 -0.006097 -5.494043 14 46 0 3.394281 0.002750 -3.923030 15 46 0 5.310257 0.022239 -2.126758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400606 0.000000 3 C 2.420474 1.409090 0.000000 4 C 2.761031 2.421052 1.406217 0.000000 5 C 2.346567 2.769797 2.425877 1.403944 0.000000 6 N 1.365763 2.422587 2.812994 2.415870 1.359356 7 H 3.412193 2.174398 1.086409 2.171980 3.416815 8 H 1.085808 2.173071 3.417107 3.846066 3.309670 9 H 2.154429 1.085344 2.181418 3.418089 3.854380 10 H 3.845744 3.418305 2.178340 1.085494 2.153839 11 H 3.318479 3.863289 3.431095 2.187118 1.094309 12 Pd 2.959224 4.310521 4.898454 4.393328 3.074866 13 Pd 5.505328 6.879896 7.460339 6.819937 5.430792 14 Pd 5.027655 6.158202 6.240947 5.214128 3.855371 15 Pd 5.579051 6.225823 5.710015 4.355821 3.457250 6 7 8 9 10 6 N 0.000000 7 H 3.899401 0.000000 8 H 2.088919 4.329843 0.000000 9 H 3.392677 2.529424 2.501415 0.000000 10 H 3.384136 2.525966 4.930168 4.339409 0.000000 11 H 2.089850 4.342625 4.174126 4.947251 2.509658 12 Pd 2.088954 5.984455 2.916653 5.102987 5.228015 13 Pd 4.648315 8.546497 5.254164 7.616274 7.518943 14 Pd 3.743754 7.266679 5.312742 7.132697 5.624194 15 Pd 4.246231 6.515306 6.297662 7.309146 4.237558 11 12 13 14 15 11 H 0.000000 12 Pd 3.126102 0.000000 13 Pd 5.115435 2.582038 0.000000 14 Pd 3.117889 2.545378 2.613497 0.000000 15 Pd 2.363003 4.331409 5.232204 2.626392 0.000000 Symmetry turned off by external request. Stoichiometry C5H5NPd4 Framework group C1[X(C5H5NPd4)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 0.3476904 0.2588689 0.1483890 Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 152 basis functions, 370 primitive gaussians, 160 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 895.1104126623 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2584 LenP2D= 12105. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 152 RedAO= T NBF= 152 NBsUse= 152 1.00D-06 NBFU= 152 Defaulting to unpruned grid for atomic number 46. Initial guess read from the read-write file: Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.62D-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 46. Defaulting to unpruned grid for atomic number 46. 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. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. SCF Done: E(RB+HF-LYP) = -755.226429853 A.U. after 19 cycles Convg = 0.2473D-08 -V/T = 2.7483 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2584 LenP2D= 12105. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000436632 -0.000049761 0.000764322 2 6 0.000136796 -0.000048894 0.000110979 3 6 -0.000089842 0.000008891 -0.000031649 4 6 0.000161079 -0.000009533 -0.000082523 5 6 0.000856934 -0.000011700 -0.000815067 6 7 -0.003599101 0.000237881 0.000564510 7 1 -0.000023065 0.000007132 -0.000019184 8 1 -0.000002175 -0.000000661 0.000044879 9 1 -0.000008467 0.000011199 0.000037904 10 1 -0.000015493 -0.000004173 0.000014956 11 1 0.000251898 -0.000000201 -0.000045807 12 46 0.001884226 -0.000162467 -0.000666476 13 46 0.000177017 0.000087104 0.003104793 14 46 0.000670645 -0.000070143 -0.004898478 15 46 -0.000837083 0.000005326 0.001916840 ------------------------------------------------------------------- Cartesian Forces: Max 0.004898478 RMS 0.001137007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003397241 RMS 0.000635575 Search for a local minimum. Step number 10 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 7 9 10 Trust test= 1.73D+00 RLast= 8.99D-02 DXMaxT set to 4.91D-01 Eigenvalues --- 0.00255 0.01596 0.01989 0.02000 0.02010 Eigenvalues --- 0.02013 0.02085 0.02132 0.02150 0.02170 Eigenvalues --- 0.02198 0.02206 0.02411 0.03602 0.07729 Eigenvalues --- 0.08203 0.10663 0.11224 0.15999 0.16000 Eigenvalues --- 0.16001 0.16103 0.16433 0.17680 0.22021 Eigenvalues --- 0.22058 0.24144 0.24236 0.35221 0.35340 Eigenvalues --- 0.35358 0.35361 0.35382 0.41039 0.41509 Eigenvalues --- 0.44518 0.45087 0.51790 0.546221000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.34493549D-04. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.03438597 RMS(Int)= 0.00276633 Iteration 2 RMS(Cart)= 0.00220692 RMS(Int)= 0.00056644 Iteration 3 RMS(Cart)= 0.00000251 RMS(Int)= 0.00056644 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056644 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64676 0.00012 -0.00038 0.00000 -0.00038 2.64638 R2 2.58092 0.00003 -0.00119 -0.00083 -0.00202 2.57890 R3 2.05188 -0.00002 -0.00031 -0.00013 -0.00044 2.05144 R4 2.66279 -0.00003 0.00046 0.00033 0.00078 2.66358 R5 2.05100 0.00003 -0.00004 -0.00001 -0.00005 2.05095 R6 2.65736 0.00007 -0.00112 0.00004 -0.00109 2.65627 R7 2.05302 -0.00002 0.00016 0.00002 0.00018 2.05320 R8 2.65307 -0.00009 0.00214 0.00047 0.00262 2.65569 R9 2.05129 -0.00001 0.00006 0.00002 0.00008 2.05136 R10 2.56881 0.00055 -0.00574 -0.00019 -0.00592 2.56289 R11 2.06794 0.00023 0.00471 0.00076 0.00547 2.07342 R12 3.94755 -0.00063 -0.00259 -0.01456 -0.01646 3.93109 R13 8.78404 -0.00113 0.01691 -0.02869 -0.01337 8.77067 R14 7.07467 0.00340 0.07519 0.04209 0.11787 7.19253 R15 8.02421 -0.00133 -0.10976 -0.10751 -0.21853 7.80568 R16 4.87934 -0.00130 0.01075 -0.02516 -0.01354 4.86580 R17 4.81007 -0.00065 0.04314 -0.00841 0.03535 4.84541 R18 4.93879 -0.00060 0.04404 -0.01539 0.02934 4.96813 R19 4.96316 0.00126 0.04182 0.01803 0.06110 5.02426 A1 2.13379 -0.00015 -0.00038 -0.00068 -0.00106 2.13274 A2 2.11762 0.00004 0.00252 0.00126 0.00377 2.12140 A3 2.03177 0.00011 -0.00213 -0.00058 -0.00272 2.02905 A4 2.07632 0.00008 0.00043 0.00059 0.00102 2.07733 A5 2.08748 -0.00002 -0.00057 -0.00046 -0.00103 2.08645 A6 2.11939 -0.00007 0.00015 -0.00013 0.00001 2.11940 A7 2.07038 0.00011 -0.00132 -0.00019 -0.00152 2.06887 A8 2.10626 -0.00008 0.00016 -0.00016 0.00000 2.10626 A9 2.10655 -0.00003 0.00116 0.00035 0.00151 2.10806 A10 2.08335 -0.00005 0.00002 -0.00044 -0.00041 2.08294 A11 2.11839 0.00000 0.00055 0.00013 0.00068 2.11906 A12 2.08145 0.00005 -0.00057 0.00030 -0.00027 2.08118 A13 2.12772 -0.00006 0.00030 0.00009 0.00039 2.12811 A14 2.12418 -0.00008 -0.00528 -0.00083 -0.00612 2.11806 A15 2.03129 0.00014 0.00498 0.00074 0.00572 2.03701 A16 2.07481 0.00006 0.00096 0.00063 0.00157 2.07638 A17 2.02978 0.00146 0.01050 0.01334 0.02450 2.05428 A18 2.13937 0.00045 -0.00036 0.00001 0.00001 2.13939 A19 2.73595 0.00048 0.00492 0.00048 0.00560 2.74156 A20 2.88879 -0.00068 -0.01722 -0.00970 -0.02568 2.86311 A21 2.17860 -0.00152 -0.01146 -0.01392 -0.02610 2.15250 A22 2.06900 -0.00051 -0.00059 -0.00064 -0.00160 2.06741 A23 1.47242 -0.00054 -0.00587 -0.00112 -0.00719 1.46524 A24 0.81406 -0.00074 -0.01816 -0.01037 -0.02729 0.78677 A25 1.36454 -0.00078 0.00667 -0.00349 0.00125 1.36580 A26 1.25497 0.00023 0.01759 0.00967 0.02567 1.28063 A27 1.98526 -0.00181 -0.05452 -0.04506 -0.09766 1.88760 A28 3.24986 0.00197 0.06231 0.04825 0.10851 3.35837 A29 3.13566 -0.00014 0.00023 -0.00212 -0.00167 3.13399 D1 -0.00004 0.00002 -0.00152 0.00282 0.00124 0.00120 D2 -3.14133 0.00000 -0.00024 0.00008 -0.00019 -3.14152 D3 3.14151 0.00001 -0.00147 0.00245 0.00091 -3.14076 D4 0.00022 0.00000 -0.00019 -0.00029 -0.00052 -0.00030 D5 -0.00051 -0.00001 0.00097 -0.00145 -0.00038 -0.00089 D6 -3.13922 -0.00013 0.00887 -0.02057 -0.01182 3.13215 D7 3.14075 0.00008 -0.00314 0.00813 0.00509 -3.13734 D8 -3.13773 0.00002 -0.00318 0.00724 0.00393 -3.13380 D9 -0.02371 0.00004 0.00024 0.00573 0.00585 -0.01787 D10 3.14112 -0.00001 0.00092 -0.00110 -0.00006 3.14106 D11 0.00241 -0.00013 0.00883 -0.02022 -0.01150 -0.00909 D12 -0.00080 0.00008 -0.00319 0.00848 0.00541 0.00461 D13 0.00390 0.00003 -0.00322 0.00759 0.00425 0.00815 D14 3.11792 0.00004 0.00019 0.00608 0.00616 3.12408 D15 0.00046 -0.00001 0.00087 -0.00195 -0.00108 -0.00063 D16 -3.14129 -0.00001 0.00103 -0.00194 -0.00088 3.14102 D17 -3.14145 0.00001 -0.00043 0.00085 0.00037 -3.14107 D18 0.00000 0.00001 -0.00027 0.00085 0.00057 0.00057 D19 -0.00033 0.00000 0.00024 -0.00014 0.00014 -0.00019 D20 3.14111 0.00001 -0.00029 0.00107 0.00080 -3.14128 D21 3.14141 0.00000 0.00008 -0.00015 -0.00006 3.14135 D22 -0.00033 0.00001 -0.00046 0.00107 0.00060 0.00027 D23 -0.00023 0.00000 -0.00082 0.00156 0.00075 0.00052 D24 3.14075 0.00001 -0.00112 0.00230 0.00116 -3.14127 D25 3.14151 0.00000 -0.00029 0.00037 0.00010 -3.14157 D26 -0.00069 0.00000 -0.00059 0.00111 0.00051 -0.00017 D27 0.00065 0.00000 0.00022 -0.00078 -0.00063 0.00002 D28 3.13909 0.00014 -0.00843 0.02016 0.01159 -3.13251 D29 -3.14063 -0.00008 0.00416 -0.00997 -0.00587 3.13668 D30 3.14051 -0.00001 0.00189 -0.00422 -0.00230 3.13821 D31 3.13426 -0.00001 -0.00068 0.00131 0.00076 3.13502 D32 -3.14037 0.00000 0.00051 -0.00148 -0.00102 -3.14139 D33 -0.00192 0.00014 -0.00814 0.01946 0.01119 0.00927 D34 0.00154 -0.00009 0.00445 -0.01067 -0.00627 -0.00473 D35 -0.00051 -0.00001 0.00218 -0.00492 -0.00269 -0.00320 D36 -0.00675 -0.00001 -0.00040 0.00061 0.00036 -0.00639 Item Value Threshold Converged? Maximum Force 0.003397 0.000450 NO RMS Force 0.000636 0.000300 NO Maximum Displacement 0.215228 0.001800 NO RMS Displacement 0.035542 0.001200 NO Predicted change in Energy=-8.331705D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.103385 -0.000449 -0.120699 2 6 0 0.106018 0.000888 1.279703 3 6 0 1.339813 0.002637 1.961209 4 6 0 2.524687 0.002197 1.204971 5 6 0 2.446143 -0.000191 -0.198159 6 7 0 1.256851 -0.001503 -0.850020 7 1 0 1.373277 0.004240 3.047197 8 1 0 -0.822822 -0.001048 -0.686931 9 1 0 -0.837170 0.001621 1.816646 10 1 0 3.500036 0.003192 1.681498 11 1 0 3.349726 -0.000906 -0.820570 12 46 0 1.089936 -0.020832 -2.923465 13 46 0 1.279011 0.010692 -5.491191 14 46 0 3.427721 0.006396 -3.976336 15 46 0 5.220340 0.016449 -2.012865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400405 0.000000 3 C 2.421385 1.409505 0.000000 4 C 2.760454 2.419824 1.405640 0.000000 5 C 2.344038 2.767718 2.426282 1.405328 0.000000 6 N 1.364696 2.420773 2.812456 2.414623 1.356222 7 H 3.412948 2.174855 1.086505 2.172452 3.418098 8 H 1.085578 2.174948 3.419013 3.845142 3.305304 9 H 2.153591 1.085317 2.181778 3.417050 3.852219 10 H 3.845148 3.417719 2.178257 1.085534 2.154950 11 H 3.320926 3.864297 3.431917 2.187124 1.097205 12 Pd 2.971397 4.316850 4.891118 4.370701 3.044178 13 Pd 5.497673 6.871755 7.452652 6.811047 5.420194 14 Pd 5.090893 6.217692 6.293951 5.259414 3.903609 15 Pd 5.455621 6.082560 5.554453 4.197763 3.315057 6 7 8 9 10 6 N 0.000000 7 H 3.898960 0.000000 8 H 2.086058 4.332043 0.000000 9 H 3.390582 2.529890 2.503620 0.000000 10 H 3.382378 2.527496 4.929156 4.339312 0.000000 11 H 2.093082 4.343500 4.174688 4.948233 2.506582 12 Pd 2.080243 5.977434 2.942978 5.116923 5.197581 13 Pd 4.641240 8.538911 5.243925 7.608074 7.508693 14 Pd 3.806126 7.317839 5.374696 7.193606 5.658297 15 Pd 4.130590 6.356435 6.186939 7.166506 4.075284 11 12 13 14 15 11 H 0.000000 12 Pd 3.086943 0.000000 13 Pd 5.109080 2.574870 0.000000 14 Pd 3.156739 2.564082 2.629022 0.000000 15 Pd 2.218348 4.229754 5.256697 2.658723 0.000000 Symmetry turned off by external request. Stoichiometry C5H5NPd4 Framework group C1[X(C5H5NPd4)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 0.3620288 0.2543354 0.1493913 Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 152 basis functions, 370 primitive gaussians, 160 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 896.7489069659 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2585 LenP2D= 12124. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 152 RedAO= T NBF= 152 NBsUse= 152 1.00D-06 NBFU= 152 Defaulting to unpruned grid for atomic number 46. Initial guess read from the read-write file: Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.62D-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 46. Defaulting to unpruned grid for atomic number 46. 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. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Restarting incremental Fock formation. SCF Done: E(RB+HF-LYP) = -755.227252572 A.U. after 20 cycles Convg = 0.1774D-08 -V/T = 2.7482 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2585 LenP2D= 12124. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000423802 -0.000001835 0.000267784 2 6 -0.000142600 0.000178343 0.000220093 3 6 -0.000529421 -0.000033303 -0.000201088 4 6 0.000443598 0.000022581 -0.000948750 5 6 0.002503902 0.000081050 0.003181036 6 7 -0.001586321 -0.000590065 -0.000220465 7 1 0.000015117 -0.000011139 -0.000106882 8 1 -0.000313162 -0.000028517 0.000314929 9 1 -0.000016852 -0.000021016 0.000077601 10 1 -0.000078173 0.000009075 0.000013149 11 1 -0.000268915 -0.000011178 -0.000139452 12 46 0.000727533 0.000619318 -0.003585035 13 46 0.001437414 -0.000261448 0.003919904 14 46 -0.000111294 0.000047081 -0.002193843 15 46 -0.001657024 0.000001053 -0.000598981 ------------------------------------------------------------------- Cartesian Forces: Max 0.003919904 RMS 0.001160381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002796323 RMS 0.000610109 Search for a local minimum. Step number 11 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 Trust test= 9.87D-01 RLast= 3.06D-01 DXMaxT set to 6.95D-01 Eigenvalues --- 0.00417 0.01139 0.01989 0.02000 0.02010 Eigenvalues --- 0.02013 0.02085 0.02133 0.02149 0.02170 Eigenvalues --- 0.02198 0.02205 0.02499 0.03370 0.07632 Eigenvalues --- 0.08368 0.10837 0.11654 0.15999 0.16000 Eigenvalues --- 0.16001 0.16212 0.16417 0.17890 0.22026 Eigenvalues --- 0.22064 0.24143 0.24454 0.35222 0.35344 Eigenvalues --- 0.35361 0.35365 0.35391 0.41036 0.41520 Eigenvalues --- 0.44528 0.45106 0.51800 0.555091000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.85743130D-04. Quartic linear search produced a step of 0.24629. Iteration 1 RMS(Cart)= 0.02350896 RMS(Int)= 0.00081025 Iteration 2 RMS(Cart)= 0.00049074 RMS(Int)= 0.00052593 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00052593 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64638 0.00003 -0.00009 0.00071 0.00061 2.64699 R2 2.57890 0.00105 -0.00050 -0.00018 -0.00066 2.57824 R3 2.05144 0.00010 -0.00011 0.00010 -0.00001 2.05144 R4 2.66358 -0.00010 0.00019 -0.00069 -0.00051 2.66307 R5 2.05095 0.00005 -0.00001 0.00009 0.00007 2.05102 R6 2.65627 0.00044 -0.00027 0.00081 0.00053 2.65680 R7 2.05320 -0.00011 0.00004 -0.00014 -0.00009 2.05310 R8 2.65569 -0.00098 0.00064 -0.00161 -0.00097 2.65472 R9 2.05136 -0.00006 0.00002 -0.00011 -0.00009 2.05128 R10 2.56289 0.00280 -0.00146 0.00402 0.00258 2.56547 R11 2.07342 -0.00014 0.00135 -0.00180 -0.00046 2.07296 R12 3.93109 0.00137 -0.00405 0.01702 0.01540 3.94649 R13 8.77067 -0.00057 -0.00329 -0.00502 -0.01089 8.75979 R14 7.19253 0.00193 0.02903 0.10726 0.13604 7.32857 R15 7.80568 -0.00078 -0.05382 0.03706 -0.01706 7.78862 R16 4.86580 -0.00210 -0.00334 -0.03372 -0.03469 4.83111 R17 4.84541 -0.00045 0.00871 0.02149 0.03056 4.87597 R18 4.96813 -0.00199 0.00723 -0.02709 -0.01956 4.94857 R19 5.02426 -0.00101 0.01505 0.00175 0.01729 5.04155 A1 2.13274 -0.00009 -0.00026 -0.00011 -0.00033 2.13241 A2 2.12140 -0.00040 0.00093 -0.00122 -0.00031 2.12108 A3 2.02905 0.00049 -0.00067 0.00133 0.00064 2.02969 A4 2.07733 0.00006 0.00025 0.00018 0.00043 2.07777 A5 2.08645 0.00004 -0.00025 0.00026 0.00000 2.08645 A6 2.11940 -0.00009 0.00000 -0.00044 -0.00044 2.11897 A7 2.06887 0.00057 -0.00037 0.00093 0.00055 2.06942 A8 2.10626 -0.00026 0.00000 -0.00045 -0.00044 2.10582 A9 2.10806 -0.00031 0.00037 -0.00048 -0.00010 2.10795 A10 2.08294 -0.00002 -0.00010 -0.00081 -0.00091 2.08203 A11 2.11906 -0.00004 0.00017 -0.00023 -0.00007 2.11899 A12 2.08118 0.00005 -0.00007 0.00105 0.00098 2.08216 A13 2.12811 -0.00008 0.00010 0.00066 0.00079 2.12890 A14 2.11806 0.00032 -0.00151 0.00190 0.00038 2.11844 A15 2.03701 -0.00024 0.00141 -0.00256 -0.00116 2.03585 A16 2.07638 -0.00045 0.00039 -0.00085 -0.00053 2.07585 A17 2.05428 0.00039 0.00603 0.01676 0.02324 2.07751 A18 2.13939 0.00018 0.00000 0.00299 0.00304 2.14243 A19 2.74156 -0.00005 0.00138 -0.00027 0.00106 2.74261 A20 2.86311 0.00020 -0.00633 0.00576 0.00003 2.86314 A21 2.15250 0.00007 -0.00643 -0.01565 -0.02289 2.12961 A22 2.06741 0.00027 -0.00039 -0.00207 -0.00254 2.06487 A23 1.46524 0.00050 -0.00177 0.00117 -0.00052 1.46472 A24 0.78677 0.00066 -0.00672 0.00667 0.00062 0.78740 A25 1.36580 -0.00060 0.00031 -0.02262 -0.02354 1.34226 A26 1.28063 -0.00039 0.00632 -0.00872 -0.00304 1.27759 A27 1.88760 -0.00046 -0.02405 -0.02287 -0.04672 1.84088 A28 3.35837 0.00066 0.02673 0.02956 0.05593 3.41430 A29 3.13399 0.00028 -0.00041 0.00242 0.00171 3.13570 D1 0.00120 -0.00005 0.00030 -0.00434 -0.00396 -0.00276 D2 -3.14152 0.00000 -0.00005 -0.00023 -0.00026 3.14140 D3 -3.14076 -0.00004 0.00022 -0.00389 -0.00355 3.13887 D4 -0.00030 0.00001 -0.00013 0.00022 0.00014 -0.00016 D5 -0.00089 0.00003 -0.00009 0.00211 0.00198 0.00109 D6 3.13215 0.00052 -0.00291 0.03518 0.03251 -3.11853 D7 -3.13734 -0.00027 0.00125 -0.01443 -0.01324 3.13260 D8 -3.13380 -0.00012 0.00097 -0.01301 -0.01188 3.13751 D9 -0.01787 -0.00009 0.00144 -0.00781 -0.00630 -0.02417 D10 3.14106 0.00002 -0.00002 0.00168 0.00159 -3.14054 D11 -0.00909 0.00051 -0.00283 0.03475 0.03212 0.02303 D12 0.00461 -0.00028 0.00133 -0.01485 -0.01363 -0.00902 D13 0.00815 -0.00013 0.00105 -0.01343 -0.01227 -0.00412 D14 3.12408 -0.00010 0.00152 -0.00824 -0.00669 3.11739 D15 -0.00063 0.00004 -0.00027 0.00305 0.00274 0.00212 D16 3.14102 0.00003 -0.00022 0.00272 0.00247 -3.13970 D17 -3.14107 -0.00001 0.00009 -0.00115 -0.00102 3.14109 D18 0.00057 -0.00002 0.00014 -0.00147 -0.00130 -0.00073 D19 -0.00019 0.00000 0.00003 0.00023 0.00023 0.00004 D20 -3.14128 -0.00002 0.00020 -0.00160 -0.00138 3.14053 D21 3.14135 0.00001 -0.00002 0.00055 0.00050 -3.14133 D22 0.00027 -0.00002 0.00015 -0.00128 -0.00110 -0.00084 D23 0.00052 -0.00003 0.00018 -0.00253 -0.00227 -0.00176 D24 -3.14127 -0.00004 0.00029 -0.00337 -0.00298 3.13894 D25 -3.14157 -0.00001 0.00002 -0.00074 -0.00070 3.14091 D26 -0.00017 -0.00002 0.00013 -0.00158 -0.00140 -0.00158 D27 0.00002 0.00002 -0.00016 0.00138 0.00119 0.00121 D28 -3.13251 -0.00051 0.00285 -0.03384 -0.03054 3.12014 D29 3.13668 0.00030 -0.00145 0.01724 0.01574 -3.13076 D30 3.13821 0.00007 -0.00057 0.00730 0.00661 -3.13837 D31 3.13502 -0.00002 0.00019 -0.00229 -0.00202 3.13300 D32 -3.14139 0.00003 -0.00025 0.00218 0.00186 -3.13953 D33 0.00927 -0.00050 0.00276 -0.03304 -0.02987 -0.02060 D34 -0.00473 0.00031 -0.00154 0.01804 0.01641 0.01169 D35 -0.00320 0.00008 -0.00066 0.00810 0.00728 0.00408 D36 -0.00639 -0.00001 0.00009 -0.00149 -0.00135 -0.00774 Item Value Threshold Converged? Maximum Force 0.002796 0.000450 NO RMS Force 0.000610 0.000300 NO Maximum Displacement 0.121280 0.001800 NO RMS Displacement 0.023613 0.001200 NO Predicted change in Energy=-2.954496D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.097402 0.000405 -0.114049 2 6 0 0.103329 0.000135 1.286667 3 6 0 1.338188 -0.003041 1.965676 4 6 0 2.522263 -0.003217 1.207666 5 6 0 2.440554 -0.000198 -0.194768 6 7 0 1.249098 0.000877 -0.845512 7 1 0 1.373247 -0.005094 3.051563 8 1 0 -0.830306 0.000278 -0.677810 9 1 0 -0.838626 -0.000062 1.825849 10 1 0 3.498188 -0.004617 1.682906 11 1 0 3.342284 0.002250 -0.819432 12 46 0 1.125936 0.043347 -2.929836 13 46 0 1.276017 -0.033267 -5.480788 14 46 0 3.457941 -0.004029 -4.033106 15 46 0 5.201436 0.029616 -2.014038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400729 0.000000 3 C 2.421739 1.409234 0.000000 4 C 2.761683 2.420226 1.405920 0.000000 5 C 2.344542 2.767178 2.425435 1.404815 0.000000 6 N 1.364346 2.420532 2.812603 2.415887 1.357586 7 H 3.413051 2.174300 1.086455 2.172601 3.417284 8 H 1.085573 2.175050 3.419122 3.846394 3.306336 9 H 2.153916 1.085355 2.181302 3.417270 3.851742 10 H 3.846351 3.417908 2.178431 1.085488 2.155056 11 H 3.320666 3.863481 3.431218 2.186685 1.096963 12 Pd 2.998063 4.338951 4.900331 4.367016 3.034916 13 Pd 5.494738 6.868388 7.446785 6.803635 5.412878 14 Pd 5.162582 6.289152 6.362291 5.323645 3.970886 15 Pd 5.446280 6.073402 5.546519 4.190277 3.306524 6 7 8 9 10 6 N 0.000000 7 H 3.899057 0.000000 8 H 2.086155 4.331732 0.000000 9 H 3.390393 2.528791 2.503672 0.000000 10 H 3.383982 2.527568 4.930402 4.339172 0.000000 11 H 2.093349 4.343013 4.174993 4.947476 2.507199 12 Pd 2.088391 5.986706 2.983348 5.145671 5.187222 13 Pd 4.635479 8.532952 5.244647 7.606560 7.500491 14 Pd 3.878114 7.385018 5.444915 7.265526 5.716154 15 Pd 4.121560 6.349531 6.178048 7.157371 4.070579 11 12 13 14 15 11 H 0.000000 12 Pd 3.060669 0.000000 13 Pd 5.098918 2.556511 0.000000 14 Pd 3.215761 2.580252 2.618670 0.000000 15 Pd 2.210040 4.177149 5.237482 2.667872 0.000000 Symmetry turned off by external request. Stoichiometry C5H5NPd4 Framework group C1[X(C5H5NPd4)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 0.3635200 0.2541261 0.1495935 Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 152 basis functions, 370 primitive gaussians, 160 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 896.1690463199 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2585 LenP2D= 12115. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 152 RedAO= T NBF= 152 NBsUse= 152 1.00D-06 NBFU= 152 Defaulting to unpruned grid for atomic number 46. Initial guess read from the read-write file: Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.62D-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 46. Defaulting to unpruned grid for atomic number 46. 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. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Restarting incremental Fock formation. SCF Done: E(RB+HF-LYP) = -755.227468575 A.U. after 20 cycles Convg = 0.4014D-08 -V/T = 2.7483 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2585 LenP2D= 12115. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000448833 -0.000111777 -0.000613003 2 6 -0.000130614 -0.000419598 0.000290590 3 6 -0.000520932 0.000074409 -0.000149044 4 6 0.000274121 -0.000062546 -0.000848859 5 6 0.001541712 -0.000185694 0.003191917 6 7 0.000897244 0.001554281 -0.000635212 7 1 0.000029658 0.000037185 -0.000058621 8 1 -0.000243540 0.000100960 0.000236518 9 1 -0.000010635 0.000041387 0.000037871 10 1 -0.000051328 -0.000010842 0.000021773 11 1 -0.000099250 -0.000035906 -0.000234317 12 46 -0.000177954 -0.001497799 -0.002103294 13 46 0.001192574 0.000656342 0.002003258 14 46 -0.000200890 -0.000151069 0.000202254 15 46 -0.002051333 0.000010666 -0.001341831 ------------------------------------------------------------------- Cartesian Forces: Max 0.003191917 RMS 0.000907639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002109033 RMS 0.000576886 Search for a local minimum. Step number 12 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 Trust test= 7.31D-01 RLast= 1.85D-01 DXMaxT set to 6.95D-01 Eigenvalues --- 0.00484 0.00858 0.01989 0.02000 0.02010 Eigenvalues --- 0.02013 0.02086 0.02133 0.02150 0.02171 Eigenvalues --- 0.02198 0.02205 0.03281 0.04243 0.07503 Eigenvalues --- 0.08638 0.10862 0.11789 0.15999 0.16000 Eigenvalues --- 0.16001 0.16194 0.16414 0.18245 0.22023 Eigenvalues --- 0.22057 0.24165 0.24987 0.35222 0.35344 Eigenvalues --- 0.35361 0.35365 0.35393 0.41036 0.41497 Eigenvalues --- 0.44528 0.45105 0.51813 0.551671000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.90673746D-04. Quartic linear search produced a step of -0.19149. Iteration 1 RMS(Cart)= 0.01847121 RMS(Int)= 0.00048384 Iteration 2 RMS(Cart)= 0.00032780 RMS(Int)= 0.00023887 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00023887 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64699 0.00008 -0.00012 0.00047 0.00035 2.64734 R2 2.57824 0.00057 0.00013 -0.00017 -0.00004 2.57820 R3 2.05144 0.00008 0.00000 0.00007 0.00008 2.05151 R4 2.66307 -0.00015 0.00010 -0.00067 -0.00059 2.66248 R5 2.05102 0.00003 -0.00001 0.00006 0.00004 2.05107 R6 2.65680 0.00041 -0.00010 0.00047 0.00036 2.65716 R7 2.05310 -0.00006 0.00002 -0.00006 -0.00004 2.05306 R8 2.65472 -0.00080 0.00019 -0.00112 -0.00093 2.65378 R9 2.05128 -0.00003 0.00002 -0.00007 -0.00006 2.05122 R10 2.56547 0.00211 -0.00049 0.00208 0.00159 2.56706 R11 2.07296 0.00005 0.00009 0.00082 0.00091 2.07387 R12 3.94649 0.00089 -0.00295 0.01291 0.01118 3.95767 R13 8.75979 -0.00002 0.00208 0.00106 0.00202 8.76180 R14 7.32857 0.00031 -0.02605 0.08014 0.05386 7.38243 R15 7.78862 -0.00089 0.00327 -0.07076 -0.06746 7.72116 R16 4.83111 -0.00114 0.00664 -0.02156 -0.01378 4.81733 R17 4.87597 -0.00009 -0.00585 0.02281 0.01708 4.89305 R18 4.94857 -0.00155 0.00375 -0.01375 -0.00998 4.93859 R19 5.04155 -0.00174 -0.00331 0.00331 0.00006 5.04160 A1 2.13241 0.00002 0.00006 0.00040 0.00049 2.13290 A2 2.12108 -0.00035 0.00006 -0.00105 -0.00100 2.12008 A3 2.02969 0.00033 -0.00012 0.00065 0.00051 2.03021 A4 2.07777 -0.00002 -0.00008 -0.00004 -0.00013 2.07764 A5 2.08645 0.00004 0.00000 0.00023 0.00023 2.08667 A6 2.11897 -0.00002 0.00008 -0.00018 -0.00010 2.11887 A7 2.06942 0.00040 -0.00010 0.00039 0.00028 2.06969 A8 2.10582 -0.00016 0.00009 -0.00018 -0.00009 2.10573 A9 2.10795 -0.00024 0.00002 -0.00022 -0.00019 2.10776 A10 2.08203 0.00004 0.00017 -0.00039 -0.00021 2.08182 A11 2.11899 -0.00006 0.00001 -0.00022 -0.00021 2.11879 A12 2.08216 0.00002 -0.00019 0.00061 0.00042 2.08258 A13 2.12890 -0.00013 -0.00015 0.00069 0.00057 2.12946 A14 2.11844 0.00032 -0.00007 0.00044 0.00036 2.11880 A15 2.03585 -0.00020 0.00022 -0.00113 -0.00092 2.03493 A16 2.07585 -0.00031 0.00010 -0.00105 -0.00100 2.07485 A17 2.07751 -0.00046 -0.00445 0.01068 0.00635 2.08386 A18 2.14243 -0.00023 -0.00058 0.00192 0.00123 2.14366 A19 2.74261 -0.00044 -0.00020 -0.00025 -0.00045 2.74216 A20 2.86314 0.00065 -0.00001 -0.00151 -0.00141 2.86173 A21 2.12961 0.00079 0.00438 -0.00915 -0.00516 2.12445 A22 2.06487 0.00055 0.00049 -0.00078 -0.00019 2.06468 A23 1.46472 0.00075 0.00010 0.00132 0.00145 1.46617 A24 0.78740 0.00095 -0.00012 -0.00051 -0.00047 0.78693 A25 1.34226 -0.00017 0.00451 -0.00882 -0.00467 1.33759 A26 1.27759 -0.00042 0.00058 -0.00042 0.00015 1.27775 A27 1.84088 0.00010 0.00895 -0.03742 -0.02866 1.81222 A28 3.41430 -0.00005 -0.01071 0.04318 0.03262 3.44693 A29 3.13570 -0.00076 -0.00033 -0.00198 -0.00206 3.13364 D1 -0.00276 0.00011 0.00076 0.00214 0.00285 0.00009 D2 3.14140 -0.00001 0.00005 -0.00037 -0.00032 3.14108 D3 3.13887 0.00010 0.00068 0.00242 0.00303 -3.14129 D4 -0.00016 -0.00002 -0.00003 -0.00009 -0.00014 -0.00030 D5 0.00109 -0.00002 -0.00038 -0.00001 -0.00036 0.00073 D6 -3.11853 -0.00131 -0.00622 -0.02364 -0.03001 3.13464 D7 3.13260 0.00072 0.00254 0.01030 0.01294 -3.13764 D8 3.13751 0.00027 0.00228 0.00897 0.01112 -3.13456 D9 -0.02417 0.00019 0.00121 0.00597 0.00710 -0.01706 D10 -3.14054 -0.00001 -0.00030 -0.00028 -0.00053 -3.14107 D11 0.02303 -0.00130 -0.00615 -0.02391 -0.03018 -0.00715 D12 -0.00902 0.00073 0.00261 0.01003 0.01277 0.00375 D13 -0.00412 0.00028 0.00235 0.00870 0.01094 0.00683 D14 3.11739 0.00020 0.00128 0.00570 0.00693 3.12432 D15 0.00212 -0.00010 -0.00053 -0.00229 -0.00280 -0.00069 D16 -3.13970 -0.00008 -0.00047 -0.00184 -0.00229 3.14119 D17 3.14109 0.00001 0.00020 0.00026 0.00043 3.14152 D18 -0.00073 0.00003 0.00025 0.00071 0.00094 0.00021 D19 0.00004 0.00002 -0.00004 0.00047 0.00044 0.00048 D20 3.14053 0.00006 0.00026 0.00124 0.00150 -3.14116 D21 -3.14133 0.00000 -0.00010 0.00001 -0.00007 -3.14140 D22 -0.00084 0.00004 0.00021 0.00079 0.00098 0.00015 D23 -0.00176 0.00008 0.00044 0.00170 0.00210 0.00035 D24 3.13894 0.00010 0.00057 0.00239 0.00291 -3.14134 D25 3.14091 0.00004 0.00013 0.00094 0.00107 -3.14120 D26 -0.00158 0.00006 0.00027 0.00163 0.00187 0.00030 D27 0.00121 -0.00008 -0.00023 -0.00193 -0.00216 -0.00095 D28 3.12014 0.00124 0.00585 0.02270 0.02837 -3.13468 D29 -3.13076 -0.00078 -0.00301 -0.01180 -0.01486 3.13757 D30 -3.13837 -0.00019 -0.00127 -0.00544 -0.00664 3.13818 D31 3.13300 0.00003 0.00039 0.00033 0.00070 3.13370 D32 -3.13953 -0.00010 -0.00036 -0.00259 -0.00292 3.14073 D33 -0.02060 0.00121 0.00572 0.02204 0.02760 0.00700 D34 0.01169 -0.00080 -0.00314 -0.01245 -0.01562 -0.00394 D35 0.00408 -0.00021 -0.00139 -0.00609 -0.00740 -0.00332 D36 -0.00774 0.00001 0.00026 -0.00032 -0.00006 -0.00780 Item Value Threshold Converged? Maximum Force 0.002109 0.000450 NO RMS Force 0.000577 0.000300 NO Maximum Displacement 0.113453 0.001800 NO RMS Displacement 0.018517 0.001200 NO Predicted change in Energy=-1.590769D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.097988 -0.000714 -0.112144 2 6 0 0.104368 0.001144 1.288754 3 6 0 1.339264 0.002676 1.967059 4 6 0 2.523367 0.001433 1.208744 5 6 0 2.441149 -0.000693 -0.193168 6 7 0 1.249071 -0.001194 -0.844536 7 1 0 1.374719 0.004504 3.052912 8 1 0 -0.830501 -0.001655 -0.674693 9 1 0 -0.837310 0.001942 1.828463 10 1 0 3.499248 0.002125 1.684005 11 1 0 3.342812 -0.001949 -0.818778 12 46 0 1.136906 -0.016690 -2.935781 13 46 0 1.277837 0.008081 -5.480983 14 46 0 3.470083 0.006174 -4.058364 15 46 0 5.167953 0.018200 -2.000502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400914 0.000000 3 C 2.421541 1.408924 0.000000 4 C 2.761741 2.420322 1.406109 0.000000 5 C 2.344561 2.767064 2.425024 1.404322 0.000000 6 N 1.364327 2.421008 2.813044 2.416567 1.358429 7 H 3.412865 2.173949 1.086434 2.172639 3.416773 8 H 1.085613 2.174653 3.418590 3.846528 3.306896 9 H 2.154239 1.085377 2.180982 3.417338 3.851661 10 H 3.846392 3.417812 2.178452 1.085458 2.154846 11 H 3.320875 3.863835 3.431488 2.186858 1.097445 12 Pd 3.008742 4.348925 4.907052 4.370320 3.036978 13 Pd 5.496958 6.870693 7.448297 6.804693 5.414274 14 Pd 5.190733 6.318206 6.391096 5.351515 3.999811 15 Pd 5.410249 6.038161 5.513677 4.158530 3.271433 6 7 8 9 10 6 N 0.000000 7 H 3.899477 0.000000 8 H 2.086496 4.331059 0.000000 9 H 3.390858 2.528310 2.503168 0.000000 10 H 3.384794 2.527358 4.930538 4.338964 0.000000 11 H 2.093899 4.343203 4.175799 4.947860 2.507671 12 Pd 2.094308 5.993451 2.997238 5.157121 5.188781 13 Pd 4.636546 8.534446 5.248391 7.609329 7.501451 14 Pd 3.906614 7.413555 5.472139 7.294407 5.742444 15 Pd 4.085862 6.318687 6.143257 7.122108 4.044802 11 12 13 14 15 11 H 0.000000 12 Pd 3.057440 0.000000 13 Pd 5.099057 2.549221 0.000000 14 Pd 3.242095 2.589291 2.613387 0.000000 15 Pd 2.174401 4.138273 5.219852 2.667902 0.000000 Symmetry turned off by external request. Stoichiometry C5H5NPd4 Framework group C1[X(C5H5NPd4)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 0.3680780 0.2533861 0.1500774 Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 152 basis functions, 370 primitive gaussians, 160 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 896.7290363669 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2586 LenP2D= 12113. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 152 RedAO= T NBF= 152 NBsUse= 152 1.00D-06 NBFU= 152 Defaulting to unpruned grid for atomic number 46. Initial guess read from the read-write file: Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.62D-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 46. Defaulting to unpruned grid for atomic number 46. 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. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. SCF Done: E(RB+HF-LYP) = -755.227604593 A.U. after 19 cycles Convg = 0.4697D-08 -V/T = 2.7483 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2586 LenP2D= 12113. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000524939 0.000083516 -0.000992176 2 6 -0.000124072 0.000102501 0.000235455 3 6 -0.000376171 -0.000038650 -0.000057055 4 6 0.000197120 0.000054956 -0.000592902 5 6 0.000590040 0.000080331 0.002797919 6 7 0.001650748 -0.000587053 -0.000755041 7 1 0.000039517 -0.000008043 -0.000034490 8 1 -0.000173276 -0.000012323 0.000159424 9 1 -0.000009279 -0.000015812 -0.000001781 10 1 -0.000037981 -0.000007326 0.000029596 11 1 0.000013955 0.000010882 -0.000291455 12 46 0.000187037 0.000512329 -0.001151550 13 46 0.000995939 -0.000193428 0.001208939 14 46 -0.000799938 0.000017244 0.001046034 15 46 -0.001628699 0.000000876 -0.001600917 ------------------------------------------------------------------- Cartesian Forces: Max 0.002797919 RMS 0.000744182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001765679 RMS 0.000424349 Search for a local minimum. Step number 13 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 Trust test= 8.55D-01 RLast= 1.22D-01 DXMaxT set to 6.95D-01 Eigenvalues --- 0.00406 0.01174 0.01989 0.02000 0.02010 Eigenvalues --- 0.02013 0.02086 0.02133 0.02149 0.02171 Eigenvalues --- 0.02198 0.02205 0.03254 0.05484 0.07239 Eigenvalues --- 0.08711 0.09720 0.11665 0.15997 0.15999 Eigenvalues --- 0.16002 0.16056 0.16420 0.18482 0.22017 Eigenvalues --- 0.22038 0.24162 0.25401 0.35222 0.35346 Eigenvalues --- 0.35361 0.35364 0.35407 0.41030 0.41438 Eigenvalues --- 0.44450 0.45078 0.51807 0.534061000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.11336063D-04. Quartic linear search produced a step of -0.12942. Iteration 1 RMS(Cart)= 0.00658872 RMS(Int)= 0.00003511 Iteration 2 RMS(Cart)= 0.00002075 RMS(Int)= 0.00001986 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001986 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64734 0.00009 -0.00005 0.00038 0.00033 2.64768 R2 2.57820 0.00030 0.00000 0.00021 0.00021 2.57842 R3 2.05151 0.00006 -0.00001 0.00013 0.00012 2.05164 R4 2.66248 -0.00007 0.00008 -0.00051 -0.00043 2.66205 R5 2.05107 0.00001 -0.00001 0.00001 0.00001 2.05107 R6 2.65716 0.00030 -0.00005 0.00045 0.00041 2.65757 R7 2.05306 -0.00003 0.00001 -0.00002 -0.00002 2.05304 R8 2.65378 -0.00052 0.00012 -0.00100 -0.00088 2.65290 R9 2.05122 -0.00002 0.00001 -0.00003 -0.00002 2.05120 R10 2.56706 0.00135 -0.00021 0.00173 0.00152 2.56858 R11 2.07387 0.00018 -0.00012 0.00088 0.00076 2.07463 R12 3.95767 0.00042 -0.00145 0.00425 0.00270 3.96037 R13 8.76180 -0.00007 -0.00026 -0.00347 -0.00363 8.75817 R14 7.38243 -0.00018 -0.00697 -0.00065 -0.00761 7.37482 R15 7.72116 -0.00049 0.00873 -0.05753 -0.04880 7.67236 R16 4.81733 -0.00048 0.00178 -0.00730 -0.00561 4.81172 R17 4.89305 -0.00055 -0.00221 -0.00410 -0.00632 4.88673 R18 4.93859 -0.00129 0.00129 -0.01747 -0.01619 4.92240 R19 5.04160 -0.00177 -0.00001 -0.01505 -0.01506 5.02654 A1 2.13290 0.00004 -0.00006 0.00067 0.00060 2.13350 A2 2.12008 -0.00026 0.00013 -0.00135 -0.00122 2.11886 A3 2.03021 0.00022 -0.00007 0.00068 0.00061 2.03082 A4 2.07764 -0.00003 0.00002 -0.00028 -0.00026 2.07738 A5 2.08667 0.00001 -0.00003 0.00023 0.00020 2.08687 A6 2.11887 0.00001 0.00001 0.00005 0.00007 2.11893 A7 2.06969 0.00024 -0.00004 0.00023 0.00020 2.06989 A8 2.10573 -0.00007 0.00001 0.00015 0.00017 2.10589 A9 2.10776 -0.00017 0.00002 -0.00039 -0.00036 2.10740 A10 2.08182 0.00002 0.00003 0.00004 0.00007 2.08189 A11 2.11879 -0.00005 0.00003 -0.00038 -0.00036 2.11843 A12 2.08258 0.00003 -0.00005 0.00034 0.00029 2.08286 A13 2.12946 -0.00006 -0.00007 0.00040 0.00032 2.12978 A14 2.11880 0.00028 -0.00005 0.00138 0.00133 2.12013 A15 2.03493 -0.00021 0.00012 -0.00177 -0.00165 2.03327 A16 2.07485 -0.00021 0.00013 -0.00106 -0.00093 2.07392 A17 2.08386 -0.00063 -0.00082 -0.00226 -0.00309 2.08077 A18 2.14366 -0.00052 -0.00016 -0.00062 -0.00077 2.14288 A19 2.74216 -0.00069 0.00006 -0.00274 -0.00268 2.73949 A20 2.86173 0.00090 0.00018 0.00166 0.00183 2.86356 A21 2.12445 0.00084 0.00067 0.00335 0.00405 2.12850 A22 2.06468 0.00073 0.00003 0.00169 0.00171 2.06638 A23 1.46617 0.00090 -0.00019 0.00380 0.00361 1.46978 A24 0.78693 0.00111 0.00006 0.00272 0.00277 0.78971 A25 1.33759 -0.00028 0.00060 0.00059 0.00122 1.33881 A26 1.27775 -0.00038 -0.00002 -0.00103 -0.00105 1.27670 A27 1.81222 0.00015 0.00371 -0.01028 -0.00657 1.80565 A28 3.44693 -0.00026 -0.00422 0.00946 0.00524 3.45216 A29 3.13364 0.00022 0.00027 0.00004 0.00027 3.13391 D1 0.00009 -0.00003 -0.00037 -0.00010 -0.00047 -0.00038 D2 3.14108 0.00001 0.00004 0.00015 0.00020 3.14128 D3 -3.14129 -0.00003 -0.00039 -0.00019 -0.00058 3.14132 D4 -0.00030 0.00001 0.00002 0.00007 0.00009 -0.00021 D5 0.00073 0.00000 0.00005 -0.00013 -0.00009 0.00064 D6 3.13464 0.00044 0.00388 0.00381 0.00769 -3.14085 D7 -3.13764 -0.00023 -0.00168 -0.00176 -0.00345 -3.14109 D8 -3.13456 -0.00013 -0.00144 -0.00167 -0.00308 -3.13765 D9 -0.01706 -0.00009 -0.00092 -0.00111 -0.00202 -0.01909 D10 -3.14107 0.00000 0.00007 -0.00005 0.00002 -3.14105 D11 -0.00715 0.00045 0.00391 0.00389 0.00779 0.00063 D12 0.00375 -0.00023 -0.00165 -0.00168 -0.00335 0.00040 D13 0.00683 -0.00013 -0.00142 -0.00159 -0.00298 0.00384 D14 3.12432 -0.00009 -0.00090 -0.00103 -0.00192 3.12240 D15 -0.00069 0.00003 0.00036 0.00027 0.00063 -0.00005 D16 3.14119 0.00002 0.00030 0.00015 0.00044 -3.14155 D17 3.14152 0.00000 -0.00006 0.00001 -0.00004 3.14148 D18 0.00021 -0.00001 -0.00012 -0.00012 -0.00024 -0.00002 D19 0.00048 -0.00001 -0.00006 -0.00022 -0.00027 0.00021 D20 -3.14116 -0.00001 -0.00019 -0.00001 -0.00020 -3.14136 D21 -3.14140 0.00000 0.00001 -0.00009 -0.00008 -3.14148 D22 0.00015 0.00000 -0.00013 0.00012 -0.00001 0.00014 D23 0.00035 -0.00002 -0.00027 -0.00002 -0.00029 0.00006 D24 -3.14134 -0.00003 -0.00038 -0.00006 -0.00044 3.14141 D25 -3.14120 -0.00001 -0.00014 -0.00022 -0.00036 -3.14156 D26 0.00030 -0.00002 -0.00024 -0.00026 -0.00050 -0.00021 D27 -0.00095 0.00002 0.00028 0.00019 0.00047 -0.00048 D28 -3.13468 -0.00043 -0.00367 -0.00382 -0.00749 3.14102 D29 3.13757 0.00024 0.00192 0.00175 0.00368 3.14125 D30 3.13818 0.00007 0.00086 0.00078 0.00164 3.13982 D31 3.13370 0.00002 -0.00009 -0.00013 -0.00021 3.13349 D32 3.14073 0.00003 0.00038 0.00024 0.00061 3.14134 D33 0.00700 -0.00042 -0.00357 -0.00377 -0.00735 -0.00035 D34 -0.00394 0.00025 0.00202 0.00179 0.00382 -0.00011 D35 -0.00332 0.00008 0.00096 0.00082 0.00178 -0.00155 D36 -0.00780 0.00002 0.00001 -0.00009 -0.00007 -0.00787 Item Value Threshold Converged? Maximum Force 0.001766 0.000450 NO RMS Force 0.000424 0.000300 NO Maximum Displacement 0.041345 0.001800 NO RMS Displacement 0.006591 0.001200 NO Predicted change in Energy=-5.882839D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.101354 -0.000400 -0.113749 2 6 0 0.105732 0.000751 1.287335 3 6 0 1.339635 0.001215 1.966972 4 6 0 2.524955 0.000439 1.210160 5 6 0 2.444773 -0.000515 -0.191404 6 7 0 1.253135 -0.000648 -0.845250 7 1 0 1.374000 0.002066 3.052852 8 1 0 -0.827072 -0.001045 -0.676531 9 1 0 -0.836614 0.001205 1.825884 10 1 0 3.500006 0.000541 1.687096 11 1 0 3.346831 -0.000968 -0.817150 12 46 0 1.136123 -0.001051 -2.937720 13 46 0 1.282116 -0.002484 -5.479782 14 46 0 3.465903 0.003415 -4.059875 15 46 0 5.146074 0.020863 -1.997849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401091 0.000000 3 C 2.421310 1.408696 0.000000 4 C 2.761626 2.420454 1.406325 0.000000 5 C 2.344706 2.767270 2.424855 1.403856 0.000000 6 N 1.364439 2.421664 2.813553 2.417072 1.359234 7 H 3.412770 2.173835 1.086424 2.172605 3.416395 8 H 1.085679 2.174142 3.418001 3.846516 3.307615 9 H 2.154521 1.085380 2.180817 3.417493 3.851877 10 H 3.846281 3.417734 2.178425 1.085446 2.154595 11 H 3.320828 3.864400 3.432227 2.187572 1.097847 12 Pd 3.007584 4.348885 4.908913 4.374216 3.042173 13 Pd 5.494407 6.868606 7.446977 6.804408 5.414676 14 Pd 5.185761 6.315331 6.390924 5.353378 4.000974 15 Pd 5.385117 6.016468 5.496287 4.142705 3.249727 6 7 8 9 10 6 N 0.000000 7 H 3.899976 0.000000 8 H 2.087038 4.330476 0.000000 9 H 3.391461 2.528293 2.502434 0.000000 10 H 3.385440 2.526893 4.930551 4.338840 0.000000 11 H 2.093884 4.343845 4.176271 4.948418 2.508927 12 Pd 2.095739 5.995294 2.994514 5.155930 5.193926 13 Pd 4.634623 8.533130 5.245940 7.606693 7.502212 14 Pd 3.902585 7.413970 5.465956 7.290666 5.747073 15 Pd 4.060039 6.303846 6.117584 7.100273 4.035935 11 12 13 14 15 11 H 0.000000 12 Pd 3.063339 0.000000 13 Pd 5.099332 2.546250 0.000000 14 Pd 3.244913 2.585948 2.604822 0.000000 15 Pd 2.152162 4.118682 5.201401 2.659930 0.000000 Symmetry turned off by external request. Stoichiometry C5H5NPd4 Framework group C1[X(C5H5NPd4)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 0.3715610 0.2535589 0.1507118 Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 152 basis functions, 370 primitive gaussians, 160 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 898.0239944358 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2586 LenP2D= 12118. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 152 RedAO= T NBF= 152 NBsUse= 152 1.00D-06 NBFU= 152 Defaulting to unpruned grid for atomic number 46. Initial guess read from the read-write file: Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.62D-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 46. Defaulting to unpruned grid for atomic number 46. 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. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. SCF Done: E(RB+HF-LYP) = -755.227691173 A.U. after 18 cycles Convg = 0.3143D-08 -V/T = 2.7483 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2586 LenP2D= 12118. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000544084 0.000023024 -0.000934837 2 6 -0.000085509 -0.000015802 0.000104561 3 6 -0.000197239 -0.000002146 -0.000015610 4 6 0.000135302 -0.000003499 -0.000320188 5 6 -0.000272130 0.000011975 0.002028075 6 7 0.001695401 -0.000022144 -0.000168761 7 1 0.000030240 0.000000513 -0.000023355 8 1 -0.000104207 0.000013842 0.000082054 9 1 -0.000012296 -0.000002245 -0.000022583 10 1 -0.000024850 0.000000634 0.000022246 11 1 0.000127969 0.000001608 -0.000220936 12 46 0.000217905 -0.000016455 -0.000450924 13 46 0.000363167 0.000021875 0.000379250 14 46 -0.000343538 -0.000018935 0.000837350 15 46 -0.000986131 0.000007753 -0.001296343 ------------------------------------------------------------------- Cartesian Forces: Max 0.002028075 RMS 0.000527587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001285030 RMS 0.000312979 Search for a local minimum. Step number 14 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 14 Trust test= 1.47D+00 RLast= 5.90D-02 DXMaxT set to 6.95D-01 Eigenvalues --- 0.00572 0.01143 0.01989 0.02000 0.02010 Eigenvalues --- 0.02014 0.02086 0.02133 0.02149 0.02171 Eigenvalues --- 0.02198 0.02204 0.03215 0.03785 0.05808 Eigenvalues --- 0.07933 0.08738 0.12132 0.15879 0.15999 Eigenvalues --- 0.16001 0.16007 0.16413 0.18646 0.21909 Eigenvalues --- 0.22028 0.23228 0.24177 0.35223 0.35346 Eigenvalues --- 0.35359 0.35364 0.35408 0.41028 0.41462 Eigenvalues --- 0.44421 0.45063 0.51823 0.532141000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.20664852D-05. Quartic linear search produced a step of 0.84459. Iteration 1 RMS(Cart)= 0.00997178 RMS(Int)= 0.00005000 Iteration 2 RMS(Cart)= 0.00004248 RMS(Int)= 0.00002022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64768 0.00002 0.00028 0.00042 0.00070 2.64838 R2 2.57842 0.00017 0.00018 0.00003 0.00021 2.57863 R3 2.05164 0.00004 0.00011 0.00018 0.00029 2.05193 R4 2.66205 -0.00003 -0.00036 -0.00050 -0.00087 2.66118 R5 2.05107 0.00000 0.00001 0.00000 0.00000 2.05108 R6 2.65757 0.00016 0.00034 0.00065 0.00099 2.65856 R7 2.05304 -0.00002 -0.00002 -0.00007 -0.00008 2.05296 R8 2.65290 -0.00027 -0.00074 -0.00117 -0.00191 2.65099 R9 2.05120 -0.00001 -0.00002 -0.00003 -0.00005 2.05115 R10 2.56858 0.00057 0.00128 0.00200 0.00328 2.57186 R11 2.07463 0.00023 0.00064 0.00012 0.00076 2.07539 R12 3.96037 0.00011 0.00228 0.00602 0.00841 3.96878 R13 8.75817 0.00002 -0.00307 0.00216 -0.00100 8.75717 R14 7.37482 0.00002 -0.00643 0.01414 0.00768 7.38250 R15 7.67236 -0.00012 -0.04121 0.03938 -0.00183 7.67054 R16 4.81172 -0.00012 -0.00474 -0.00456 -0.00921 4.80251 R17 4.88673 -0.00052 -0.00534 -0.00527 -0.01060 4.87613 R18 4.92240 -0.00057 -0.01367 -0.01730 -0.03097 4.89143 R19 5.02654 -0.00129 -0.01272 -0.02362 -0.03634 4.99020 A1 2.13350 0.00005 0.00051 0.00054 0.00105 2.13456 A2 2.11886 -0.00015 -0.00103 -0.00151 -0.00253 2.11633 A3 2.03082 0.00011 0.00052 0.00097 0.00148 2.03230 A4 2.07738 -0.00003 -0.00022 -0.00030 -0.00052 2.07686 A5 2.08687 -0.00001 0.00017 0.00005 0.00021 2.08708 A6 2.11893 0.00003 0.00006 0.00025 0.00031 2.11924 A7 2.06989 0.00010 0.00017 0.00038 0.00055 2.07044 A8 2.10589 -0.00001 0.00014 0.00022 0.00036 2.10625 A9 2.10740 -0.00009 -0.00031 -0.00060 -0.00091 2.10649 A10 2.08189 0.00000 0.00006 -0.00010 -0.00004 2.08185 A11 2.11843 -0.00003 -0.00030 -0.00047 -0.00077 2.11766 A12 2.08286 0.00002 0.00024 0.00057 0.00081 2.08368 A13 2.12978 0.00001 0.00027 0.00034 0.00061 2.13039 A14 2.12013 0.00011 0.00112 0.00173 0.00285 2.12298 A15 2.03327 -0.00012 -0.00139 -0.00207 -0.00346 2.02981 A16 2.07392 -0.00014 -0.00078 -0.00086 -0.00165 2.07227 A17 2.08077 -0.00059 -0.00261 -0.00146 -0.00406 2.07670 A18 2.14288 -0.00065 -0.00065 -0.00308 -0.00375 2.13914 A19 2.73949 -0.00073 -0.00226 -0.00564 -0.00790 2.73159 A20 2.86356 0.00091 0.00155 0.01167 0.01323 2.87679 A21 2.12850 0.00073 0.00342 0.00232 0.00571 2.13421 A22 2.06638 0.00079 0.00144 0.00395 0.00540 2.07178 A23 1.46978 0.00087 0.00305 0.00650 0.00955 1.47932 A24 0.78971 0.00104 0.00234 0.01253 0.01488 0.80459 A25 1.33881 -0.00031 0.00103 -0.01018 -0.00917 1.32964 A26 1.27670 -0.00025 -0.00089 -0.00860 -0.00949 1.26721 A27 1.80565 0.00005 -0.00555 0.00652 0.00094 1.80658 A28 3.45216 -0.00015 0.00442 -0.00804 -0.00358 3.44858 A29 3.13391 -0.00003 0.00023 -0.00053 -0.00029 3.13362 D1 -0.00038 0.00000 -0.00040 0.00082 0.00042 0.00003 D2 3.14128 0.00000 0.00017 0.00012 0.00028 3.14156 D3 3.14132 0.00000 -0.00049 0.00090 0.00040 -3.14146 D4 -0.00021 0.00000 0.00008 0.00020 0.00027 0.00006 D5 0.00064 0.00000 -0.00007 -0.00042 -0.00049 0.00016 D6 -3.14085 -0.00002 0.00649 -0.00636 0.00012 -3.14074 D7 -3.14109 0.00002 -0.00291 0.00280 -0.00011 -3.14120 D8 -3.13765 -0.00002 -0.00261 0.00229 -0.00032 -3.13797 D9 -0.01909 -0.00002 -0.00171 0.00045 -0.00126 -0.02034 D10 -3.14105 0.00000 0.00001 -0.00049 -0.00047 -3.14153 D11 0.00063 -0.00002 0.00658 -0.00643 0.00013 0.00076 D12 0.00040 0.00002 -0.00283 0.00273 -0.00010 0.00030 D13 0.00384 -0.00002 -0.00252 0.00222 -0.00031 0.00353 D14 3.12240 -0.00002 -0.00162 0.00038 -0.00125 3.12116 D15 -0.00005 0.00000 0.00054 -0.00058 -0.00005 -0.00010 D16 -3.14155 0.00000 0.00037 -0.00058 -0.00021 3.14143 D17 3.14148 0.00000 -0.00004 0.00013 0.00009 3.14156 D18 -0.00002 0.00000 -0.00020 0.00013 -0.00007 -0.00010 D19 0.00021 0.00000 -0.00023 0.00000 -0.00023 -0.00002 D20 -3.14136 0.00000 -0.00017 0.00006 -0.00011 -3.14148 D21 -3.14148 0.00000 -0.00007 0.00000 -0.00007 -3.14155 D22 0.00014 0.00000 -0.00001 0.00006 0.00005 0.00018 D23 0.00006 0.00000 -0.00024 0.00041 0.00016 0.00022 D24 3.14141 0.00000 -0.00037 0.00060 0.00023 -3.14154 D25 -3.14156 0.00000 -0.00030 0.00035 0.00005 -3.14151 D26 -0.00021 0.00000 -0.00043 0.00054 0.00012 -0.00009 D27 -0.00048 0.00000 0.00040 -0.00020 0.00019 -0.00029 D28 3.14102 0.00001 -0.00633 0.00591 -0.00043 3.14058 D29 3.14125 -0.00002 0.00311 -0.00328 -0.00017 3.14108 D30 3.13982 0.00000 0.00138 -0.00128 0.00010 3.13992 D31 3.13349 0.00002 -0.00018 0.00054 0.00037 3.13386 D32 3.14134 0.00000 0.00052 -0.00039 0.00013 3.14147 D33 -0.00035 0.00001 -0.00621 0.00572 -0.00050 -0.00084 D34 -0.00011 -0.00002 0.00323 -0.00346 -0.00023 -0.00035 D35 -0.00155 0.00000 0.00150 -0.00147 0.00004 -0.00151 D36 -0.00787 0.00002 -0.00006 0.00036 0.00030 -0.00757 Item Value Threshold Converged? Maximum Force 0.001285 0.000450 NO RMS Force 0.000313 0.000300 NO Maximum Displacement 0.067471 0.001800 NO RMS Displacement 0.009961 0.001200 NO Predicted change in Energy=-6.938791D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.105530 -0.000418 -0.114659 2 6 0 0.103868 0.000496 1.286803 3 6 0 1.334784 0.001111 1.970889 4 6 0 2.523819 0.000660 1.218949 5 6 0 2.449715 -0.000410 -0.181935 6 7 0 1.259782 -0.000774 -0.842464 7 1 0 1.365421 0.001979 3.056837 8 1 0 -0.822026 -0.000792 -0.679168 9 1 0 -0.840678 0.000778 1.821488 10 1 0 3.496398 0.000993 1.700849 11 1 0 3.353006 -0.000839 -0.806605 12 46 0 1.140832 -0.000584 -2.939280 13 46 0 1.286494 -0.002265 -5.476480 14 46 0 3.459898 0.002992 -4.070681 15 46 0 5.140108 0.020457 -2.033553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401463 0.000000 3 C 2.420863 1.408236 0.000000 4 C 2.761636 2.420903 1.406848 0.000000 5 C 2.345151 2.767706 2.424403 1.402843 0.000000 6 N 1.364551 2.422791 2.814354 2.418101 1.360970 7 H 3.412582 2.173600 1.086380 2.172493 3.415457 8 H 1.085832 2.173091 3.416817 3.846756 3.309310 9 H 2.154988 1.085382 2.180586 3.418025 3.852323 10 H 3.846304 3.417703 2.178417 1.085421 2.154165 11 H 3.320375 3.865134 3.433322 2.188703 1.098247 12 Pd 3.008378 4.351446 4.913999 4.382183 3.052233 13 Pd 5.490338 6.865902 7.447527 6.808799 5.420820 14 Pd 5.186706 6.321834 6.404428 5.371818 4.017814 15 Pd 5.387909 6.032320 5.524168 4.174222 3.266058 6 7 8 9 10 6 N 0.000000 7 H 3.900733 0.000000 8 H 2.088203 4.329280 0.000000 9 H 3.392429 2.528431 2.500726 0.000000 10 H 3.386871 2.525821 4.930849 4.338754 0.000000 11 H 2.093531 4.344731 4.176976 4.949127 2.511552 12 Pd 2.100188 6.000323 2.993480 5.156675 5.203797 13 Pd 4.634093 8.533683 5.240235 7.601658 7.509843 14 Pd 3.906650 7.428887 5.462349 7.294698 5.771647 15 Pd 4.059073 6.337246 6.114070 7.115584 4.080187 11 12 13 14 15 11 H 0.000000 12 Pd 3.072786 0.000000 13 Pd 5.106682 2.541378 0.000000 14 Pd 3.265828 2.580339 2.588433 0.000000 15 Pd 2.167854 4.100609 5.167650 2.640701 0.000000 Symmetry turned off by external request. Stoichiometry C5H5NPd4 Framework group C1[X(C5H5NPd4)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 0.3720270 0.2548140 0.1512314 Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 152 basis functions, 370 primitive gaussians, 160 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 898.8415965743 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2586 LenP2D= 12115. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 152 RedAO= T NBF= 152 NBsUse= 152 1.00D-06 NBFU= 152 Defaulting to unpruned grid for atomic number 46. Initial guess read from the read-write file: Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.62D-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 46. Defaulting to unpruned grid for atomic number 46. 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. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. SCF Done: E(RB+HF-LYP) = -755.227763209 A.U. after 17 cycles Convg = 0.6574D-08 -V/T = 2.7484 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2586 LenP2D= 12115. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000572038 -0.000000123 -0.000878626 2 6 0.000022130 -0.000003082 -0.000125728 3 6 0.000173425 0.000006225 0.000064461 4 6 -0.000071664 -0.000015612 0.000276055 5 6 -0.000932940 -0.000005401 -0.000144195 6 7 0.001974334 0.000030777 0.000691086 7 1 -0.000005721 -0.000004448 0.000018407 8 1 0.000066057 0.000001358 -0.000081227 9 1 -0.000006155 0.000001490 -0.000034766 10 1 0.000020230 0.000001638 -0.000005133 11 1 -0.000078520 0.000005547 0.000196373 12 46 -0.000058311 -0.000031383 0.000974498 13 46 -0.000844740 0.000023877 -0.001142399 14 46 0.000591305 -0.000027790 0.000360293 15 46 -0.000277393 0.000016928 -0.000169098 ------------------------------------------------------------------- Cartesian Forces: Max 0.001974334 RMS 0.000474136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000833352 RMS 0.000244796 Search for a local minimum. Step number 15 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 14 15 Trust test= 1.04D+00 RLast= 5.92D-02 DXMaxT set to 6.95D-01 Eigenvalues --- 0.00437 0.01211 0.01989 0.02000 0.02010 Eigenvalues --- 0.02014 0.02086 0.02132 0.02150 0.02170 Eigenvalues --- 0.02198 0.02204 0.03304 0.03759 0.05686 Eigenvalues --- 0.07904 0.08766 0.12668 0.15867 0.15999 Eigenvalues --- 0.16001 0.16009 0.16411 0.18674 0.21751 Eigenvalues --- 0.22027 0.23125 0.24419 0.35222 0.35348 Eigenvalues --- 0.35361 0.35365 0.35498 0.41041 0.41558 Eigenvalues --- 0.44584 0.45097 0.51835 0.554601000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.23177593D-05. Quartic linear search produced a step of 0.03794. Iteration 1 RMS(Cart)= 0.00492490 RMS(Int)= 0.00001009 Iteration 2 RMS(Cart)= 0.00000772 RMS(Int)= 0.00000278 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000278 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64838 -0.00006 0.00003 -0.00012 -0.00009 2.64829 R2 2.57863 -0.00017 0.00001 0.00017 0.00018 2.57881 R3 2.05193 -0.00002 0.00001 0.00004 0.00005 2.05198 R4 2.66118 0.00010 -0.00003 0.00015 0.00012 2.66130 R5 2.05108 -0.00001 0.00000 -0.00001 -0.00001 2.05106 R6 2.65856 -0.00011 0.00004 -0.00004 0.00000 2.65856 R7 2.05296 0.00002 0.00000 0.00000 -0.00001 2.05295 R8 2.65099 0.00026 -0.00007 0.00007 0.00000 2.65099 R9 2.05115 0.00002 0.00000 0.00001 0.00001 2.05116 R10 2.57186 -0.00067 0.00012 -0.00037 -0.00025 2.57161 R11 2.07539 -0.00018 0.00003 0.00036 0.00039 2.07578 R12 3.96878 -0.00047 0.00032 0.00002 0.00034 3.96912 R13 8.75717 0.00017 -0.00004 0.00475 0.00471 8.76188 R14 7.38250 0.00009 0.00029 -0.00450 -0.00421 7.37829 R15 7.67054 -0.00012 -0.00007 -0.04270 -0.04277 7.62777 R16 4.80251 0.00054 -0.00035 0.00451 0.00416 4.80667 R17 4.87613 -0.00016 -0.00040 -0.00442 -0.00482 4.87131 R18 4.89143 0.00083 -0.00117 0.00485 0.00368 4.89511 R19 4.99020 -0.00011 -0.00138 -0.00748 -0.00886 4.98134 A1 2.13456 -0.00003 0.00004 -0.00005 -0.00001 2.13455 A2 2.11633 0.00012 -0.00010 -0.00003 -0.00013 2.11620 A3 2.03230 -0.00009 0.00006 0.00008 0.00014 2.03243 A4 2.07686 0.00001 -0.00002 0.00002 0.00000 2.07686 A5 2.08708 -0.00003 0.00001 -0.00018 -0.00017 2.08691 A6 2.11924 0.00003 0.00001 0.00016 0.00017 2.11941 A7 2.07044 -0.00012 0.00002 -0.00006 -0.00004 2.07041 A8 2.10625 0.00006 0.00001 0.00012 0.00014 2.10639 A9 2.10649 0.00006 -0.00003 -0.00007 -0.00010 2.10639 A10 2.08185 -0.00002 0.00000 -0.00002 -0.00002 2.08182 A11 2.11766 0.00003 -0.00003 0.00005 0.00002 2.11768 A12 2.08368 -0.00001 0.00003 -0.00002 0.00001 2.08368 A13 2.13039 0.00002 0.00002 0.00008 0.00010 2.13049 A14 2.12298 -0.00013 0.00011 -0.00048 -0.00037 2.12261 A15 2.02981 0.00011 -0.00013 0.00040 0.00027 2.03008 A16 2.07227 0.00015 -0.00006 0.00003 -0.00003 2.07224 A17 2.07670 -0.00056 -0.00015 -0.00358 -0.00374 2.07297 A18 2.13914 -0.00077 -0.00014 -0.00405 -0.00419 2.13495 A19 2.73159 -0.00067 -0.00030 -0.00372 -0.00402 2.72757 A20 2.87679 0.00069 0.00050 0.00230 0.00281 2.87960 A21 2.13421 0.00041 0.00022 0.00355 0.00377 2.13798 A22 2.07178 0.00062 0.00020 0.00402 0.00422 2.07600 A23 1.47932 0.00052 0.00036 0.00369 0.00405 1.48338 A24 0.80459 0.00054 0.00056 0.00227 0.00285 0.80743 A25 1.32964 -0.00013 -0.00035 0.00128 0.00092 1.33057 A26 1.26721 0.00009 -0.00036 0.00175 0.00137 1.26859 A27 1.80658 -0.00016 0.00004 -0.00746 -0.00742 1.79916 A28 3.44858 0.00012 -0.00014 0.00645 0.00632 3.45490 A29 3.13362 -0.00004 -0.00001 -0.00033 -0.00034 3.13328 D1 0.00003 -0.00001 0.00002 -0.00006 -0.00004 -0.00001 D2 3.14156 0.00000 0.00001 -0.00001 0.00000 3.14156 D3 -3.14146 -0.00001 0.00002 -0.00005 -0.00004 -3.14150 D4 0.00006 0.00000 0.00001 0.00000 0.00001 0.00007 D5 0.00016 0.00001 -0.00002 0.00000 -0.00002 0.00014 D6 -3.14074 -0.00003 0.00000 -0.00034 -0.00033 -3.14107 D7 -3.14120 0.00003 0.00000 0.00024 0.00024 -3.14097 D8 -3.13797 -0.00001 -0.00001 0.00005 0.00004 -3.13793 D9 -0.02034 -0.00001 -0.00005 -0.00011 -0.00016 -0.02051 D10 -3.14153 0.00001 -0.00002 -0.00001 -0.00002 -3.14155 D11 0.00076 -0.00003 0.00000 -0.00034 -0.00034 0.00042 D12 0.00030 0.00003 0.00000 0.00023 0.00023 0.00053 D13 0.00353 -0.00001 -0.00001 0.00004 0.00003 0.00356 D14 3.12116 -0.00001 -0.00005 -0.00012 -0.00017 3.12099 D15 -0.00010 0.00000 0.00000 0.00004 0.00004 -0.00006 D16 3.14143 0.00000 -0.00001 0.00010 0.00009 3.14151 D17 3.14156 0.00000 0.00000 -0.00001 0.00000 3.14156 D18 -0.00010 0.00000 0.00000 0.00005 0.00004 -0.00006 D19 -0.00002 0.00000 -0.00001 0.00003 0.00002 0.00000 D20 -3.14148 0.00000 0.00000 -0.00005 -0.00005 -3.14152 D21 -3.14155 0.00000 0.00000 -0.00003 -0.00003 -3.14158 D22 0.00018 0.00000 0.00000 -0.00010 -0.00010 0.00009 D23 0.00022 0.00000 0.00001 -0.00009 -0.00008 0.00014 D24 -3.14154 0.00000 0.00001 -0.00004 -0.00003 -3.14157 D25 -3.14151 0.00000 0.00000 -0.00002 -0.00002 -3.14152 D26 -0.00009 0.00000 0.00000 0.00003 0.00004 -0.00005 D27 -0.00029 -0.00001 0.00001 0.00007 0.00008 -0.00021 D28 3.14058 0.00003 -0.00002 0.00042 0.00041 3.14099 D29 3.14108 -0.00003 -0.00001 -0.00016 -0.00016 3.14092 D30 3.13992 0.00000 0.00000 0.00004 0.00005 3.13997 D31 3.13386 0.00001 0.00001 0.00011 0.00013 3.13399 D32 3.14147 -0.00001 0.00000 0.00002 0.00003 3.14150 D33 -0.00084 0.00003 -0.00002 0.00037 0.00035 -0.00049 D34 -0.00035 -0.00003 -0.00001 -0.00021 -0.00022 -0.00056 D35 -0.00151 0.00000 0.00000 -0.00001 0.00000 -0.00152 D36 -0.00757 0.00001 0.00001 0.00006 0.00007 -0.00750 Item Value Threshold Converged? Maximum Force 0.000833 0.000450 NO RMS Force 0.000245 0.000300 YES Maximum Displacement 0.032833 0.001800 NO RMS Displacement 0.004924 0.001200 NO Predicted change in Energy=-1.630169D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.109337 -0.000436 -0.116783 2 6 0 0.104969 0.000553 1.284626 3 6 0 1.334615 0.001177 1.971119 4 6 0 2.525076 0.000709 1.221433 5 6 0 2.453593 -0.000362 -0.179587 6 7 0 1.265079 -0.000808 -0.842398 7 1 0 1.363304 0.002020 3.057116 8 1 0 -0.817223 -0.000854 -0.682980 9 1 0 -0.840693 0.000845 1.817319 10 1 0 3.496753 0.001094 1.705161 11 1 0 3.358452 -0.000778 -0.802348 12 46 0 1.142351 -0.001342 -2.939176 13 46 0 1.281381 -0.001622 -5.478955 14 46 0 3.457225 0.002927 -4.073340 15 46 0 5.122733 0.020261 -2.030217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401416 0.000000 3 C 2.420876 1.408298 0.000000 4 C 2.761633 2.420932 1.406849 0.000000 5 C 2.345097 2.767663 2.424386 1.402842 0.000000 6 N 1.364645 2.422827 2.814376 2.418055 1.360840 7 H 3.412634 2.173737 1.086377 2.172429 3.415403 8 H 1.085860 2.172996 3.416819 3.846784 3.309327 9 H 2.154834 1.085374 2.180739 3.418110 3.852266 10 H 3.846306 3.417755 2.178433 1.085426 2.154172 11 H 3.320654 3.865309 3.433371 2.188654 1.098454 12 Pd 3.005499 4.349330 4.914058 4.384359 3.055273 13 Pd 5.488768 6.865128 7.450264 6.814835 5.427466 14 Pd 5.182925 6.320240 6.406322 5.376200 4.021020 15 Pd 5.366172 6.013862 5.510072 4.161903 3.248010 6 7 8 9 10 6 N 0.000000 7 H 3.900752 0.000000 8 H 2.088395 4.329321 0.000000 9 H 3.392399 2.528775 2.500410 0.000000 10 H 3.386802 2.525745 4.930883 4.338896 0.000000 11 H 2.093756 4.344661 4.177380 4.949290 2.511321 12 Pd 2.100367 6.000363 2.988370 5.153321 5.207023 13 Pd 4.636586 8.536465 5.235028 7.598606 7.517939 14 Pd 3.904421 7.431548 5.455773 7.291911 5.778637 15 Pd 4.036441 6.325709 6.090860 7.096927 4.073970 11 12 13 14 15 11 H 0.000000 12 Pd 3.078496 0.000000 13 Pd 5.117116 2.543581 0.000000 14 Pd 3.272485 2.577787 2.590380 0.000000 15 Pd 2.149604 4.082906 5.162388 2.636014 0.000000 Symmetry turned off by external request. Stoichiometry C5H5NPd4 Framework group C1[X(C5H5NPd4)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 0.3747333 0.2544588 0.1515507 Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 152 basis functions, 370 primitive gaussians, 160 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 899.4683450869 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2587 LenP2D= 12120. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 152 RedAO= T NBF= 152 NBsUse= 152 1.00D-06 NBFU= 152 Defaulting to unpruned grid for atomic number 46. Initial guess read from the read-write file: Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.62D-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 46. Defaulting to unpruned grid for atomic number 46. 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. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. SCF Done: E(RB+HF-LYP) = -755.227786755 A.U. after 16 cycles Convg = 0.7474D-08 -V/T = 2.7484 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2587 LenP2D= 12120. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000515580 0.000004260 -0.000806976 2 6 0.000031745 -0.000003797 -0.000115474 3 6 0.000180540 0.000002066 0.000042336 4 6 -0.000106773 -0.000005385 0.000310789 5 6 -0.001162322 -0.000009037 -0.000071723 6 7 0.001773011 0.000007830 0.000712312 7 1 -0.000020148 -0.000002159 0.000021346 8 1 0.000083427 -0.000000013 -0.000087265 9 1 0.000000384 0.000001824 -0.000011215 10 1 0.000011882 -0.000000566 -0.000000988 11 1 -0.000009929 0.000003841 0.000079522 12 46 -0.000156594 -0.000005240 0.000824654 13 46 -0.000691323 0.000014070 -0.000778235 14 46 0.000372858 -0.000028156 -0.000125807 15 46 0.000208821 0.000020464 0.000006723 ------------------------------------------------------------------- Cartesian Forces: Max 0.001773011 RMS 0.000424036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000817883 RMS 0.000235782 Search for a local minimum. Step number 16 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 Trust test= 1.44D+00 RLast= 4.70D-02 DXMaxT set to 6.95D-01 Eigenvalues --- 0.00593 0.01269 0.01989 0.02000 0.02010 Eigenvalues --- 0.02014 0.02086 0.02132 0.02150 0.02169 Eigenvalues --- 0.02196 0.02202 0.02709 0.03581 0.05614 Eigenvalues --- 0.07351 0.08776 0.11721 0.15797 0.15998 Eigenvalues --- 0.16000 0.16015 0.16439 0.17456 0.18845 Eigenvalues --- 0.22026 0.22043 0.24166 0.35223 0.35348 Eigenvalues --- 0.35361 0.35365 0.35471 0.41035 0.41453 Eigenvalues --- 0.44486 0.45092 0.51858 0.548561000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.20109497D-05. Quartic linear search produced a step of 0.72741. Iteration 1 RMS(Cart)= 0.00783609 RMS(Int)= 0.00002552 Iteration 2 RMS(Cart)= 0.00002537 RMS(Int)= 0.00000462 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000462 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64829 -0.00004 -0.00006 0.00002 -0.00005 2.64825 R2 2.57881 -0.00017 0.00013 -0.00008 0.00004 2.57885 R3 2.05198 -0.00003 0.00004 -0.00001 0.00003 2.05201 R4 2.66130 0.00004 0.00009 0.00004 0.00012 2.66142 R5 2.05106 -0.00001 -0.00001 0.00000 -0.00001 2.05105 R6 2.65856 -0.00014 0.00000 -0.00001 0.00000 2.65856 R7 2.05295 0.00002 -0.00001 0.00002 0.00001 2.05297 R8 2.65099 0.00030 0.00000 0.00019 0.00019 2.65118 R9 2.05116 0.00001 0.00001 0.00001 0.00002 2.05118 R10 2.57161 -0.00082 -0.00018 -0.00049 -0.00067 2.57094 R11 2.07578 -0.00005 0.00028 -0.00028 0.00001 2.07579 R12 3.96912 -0.00042 0.00025 -0.00022 0.00004 3.96916 R13 8.76188 0.00006 0.00343 0.00306 0.00648 8.76835 R14 7.37829 0.00019 -0.00306 0.00788 0.00481 7.38309 R15 7.62777 0.00017 -0.03111 0.01138 -0.01973 7.60804 R16 4.80667 0.00039 0.00303 0.00228 0.00531 4.81199 R17 4.87131 -0.00006 -0.00351 -0.00151 -0.00501 4.86630 R18 4.89511 0.00064 0.00268 0.00124 0.00392 4.89903 R19 4.98134 0.00021 -0.00644 -0.00739 -0.01383 4.96752 A1 2.13455 0.00000 -0.00001 -0.00010 -0.00010 2.13445 A2 2.11620 0.00012 -0.00009 0.00017 0.00008 2.11628 A3 2.03243 -0.00012 0.00010 -0.00008 0.00002 2.03246 A4 2.07686 -0.00001 0.00000 0.00000 0.00000 2.07686 A5 2.08691 0.00000 -0.00012 0.00000 -0.00012 2.08679 A6 2.11941 0.00001 0.00012 0.00000 0.00012 2.11953 A7 2.07041 -0.00014 -0.00003 -0.00004 -0.00007 2.07034 A8 2.10639 0.00005 0.00010 0.00000 0.00010 2.10649 A9 2.10639 0.00009 -0.00007 0.00004 -0.00004 2.10635 A10 2.08182 -0.00001 -0.00002 -0.00003 -0.00005 2.08177 A11 2.11768 0.00002 0.00001 -0.00006 -0.00004 2.11764 A12 2.08368 0.00000 0.00000 0.00009 0.00010 2.08378 A13 2.13049 0.00005 0.00007 -0.00003 0.00004 2.13054 A14 2.12261 -0.00008 -0.00027 0.00034 0.00007 2.12268 A15 2.03008 0.00004 0.00020 -0.00031 -0.00012 2.02996 A16 2.07224 0.00011 -0.00002 0.00020 0.00018 2.07241 A17 2.07297 -0.00055 -0.00272 -0.00358 -0.00629 2.06667 A18 2.13495 -0.00074 -0.00305 -0.00580 -0.00885 2.12610 A19 2.72757 -0.00066 -0.00292 -0.00588 -0.00880 2.71877 A20 2.87960 0.00064 0.00205 0.00785 0.00991 2.88951 A21 2.13798 0.00044 0.00274 0.00338 0.00612 2.14410 A22 2.07600 0.00063 0.00307 0.00560 0.00867 2.08467 A23 1.48338 0.00055 0.00295 0.00568 0.00862 1.49200 A24 0.80743 0.00053 0.00207 0.00765 0.00973 0.81716 A25 1.33057 -0.00009 0.00067 -0.00427 -0.00361 1.32695 A26 1.26859 0.00010 0.00100 -0.00205 -0.00107 1.26752 A27 1.79916 -0.00015 -0.00540 0.00017 -0.00524 1.79392 A28 3.45490 0.00012 0.00460 -0.00073 0.00388 3.45878 A29 3.13328 -0.00003 -0.00025 -0.00043 -0.00067 3.13260 D1 -0.00001 -0.00001 -0.00003 0.00014 0.00011 0.00010 D2 3.14156 0.00000 0.00000 0.00001 0.00001 3.14157 D3 -3.14150 -0.00001 -0.00003 0.00005 0.00002 -3.14148 D4 0.00007 0.00000 0.00001 -0.00009 -0.00008 -0.00001 D5 0.00014 0.00001 -0.00001 -0.00014 -0.00015 -0.00001 D6 -3.14107 0.00000 -0.00024 -0.00057 -0.00081 3.14130 D7 -3.14097 0.00002 0.00017 0.00017 0.00034 -3.14063 D8 -3.13793 -0.00002 0.00003 -0.00017 -0.00015 -3.13808 D9 -0.02051 -0.00001 -0.00012 -0.00056 -0.00068 -0.02118 D10 -3.14155 0.00001 -0.00002 -0.00004 -0.00006 3.14158 D11 0.00042 0.00000 -0.00025 -0.00048 -0.00072 -0.00030 D12 0.00053 0.00002 0.00017 0.00026 0.00042 0.00095 D13 0.00356 -0.00002 0.00002 -0.00008 -0.00007 0.00350 D14 3.12099 -0.00001 -0.00012 -0.00046 -0.00059 3.12040 D15 -0.00006 0.00000 0.00003 -0.00004 -0.00001 -0.00007 D16 3.14151 0.00000 0.00006 -0.00005 0.00001 3.14152 D17 3.14156 0.00000 0.00000 0.00009 0.00009 -3.14154 D18 -0.00006 0.00000 0.00003 0.00008 0.00011 0.00006 D19 0.00000 0.00000 0.00001 -0.00005 -0.00004 -0.00004 D20 -3.14152 0.00000 -0.00004 0.00006 0.00002 -3.14150 D21 -3.14158 0.00000 -0.00002 -0.00004 -0.00006 3.14155 D22 0.00009 0.00000 -0.00007 0.00007 0.00000 0.00009 D23 0.00014 0.00000 -0.00006 0.00006 0.00000 0.00014 D24 -3.14157 0.00000 -0.00002 0.00004 0.00002 -3.14155 D25 -3.14152 0.00000 -0.00001 -0.00005 -0.00006 -3.14158 D26 -0.00005 0.00000 0.00003 -0.00006 -0.00003 -0.00008 D27 -0.00021 -0.00001 0.00006 0.00003 0.00009 -0.00012 D28 3.14099 0.00001 0.00030 0.00048 0.00078 -3.14141 D29 3.14092 -0.00001 -0.00012 -0.00026 -0.00039 3.14053 D30 3.13997 0.00000 0.00003 0.00003 0.00006 3.14003 D31 3.13399 0.00001 0.00009 0.00015 0.00025 3.13423 D32 3.14150 0.00000 0.00002 0.00005 0.00007 3.14157 D33 -0.00049 0.00001 0.00026 0.00050 0.00076 0.00027 D34 -0.00056 -0.00001 -0.00016 -0.00025 -0.00041 -0.00097 D35 -0.00152 0.00000 0.00000 0.00005 0.00004 -0.00147 D36 -0.00750 0.00001 0.00005 0.00017 0.00023 -0.00727 Item Value Threshold Converged? Maximum Force 0.000818 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.029975 0.001800 NO RMS Displacement 0.007831 0.001200 NO Predicted change in Energy=-2.146744D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.114880 -0.000439 -0.119661 2 6 0 0.104472 0.000544 1.281693 3 6 0 1.331205 0.001266 1.973512 4 6 0 2.524834 0.000882 1.228886 5 6 0 2.459219 -0.000254 -0.172521 6 7 0 1.273831 -0.000839 -0.840183 7 1 0 1.355324 0.002097 3.059627 8 1 0 -0.809201 -0.000913 -0.689927 9 1 0 -0.843537 0.000850 1.810187 10 1 0 3.494438 0.001324 1.716779 11 1 0 3.366637 -0.000631 -0.791555 12 46 0 1.147155 -0.002855 -2.936746 13 46 0 1.269572 -0.000296 -5.480193 14 46 0 3.453188 0.002710 -4.082830 15 46 0 5.114935 0.019938 -2.046080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401392 0.000000 3 C 2.420913 1.408363 0.000000 4 C 2.761604 2.420938 1.406847 0.000000 5 C 2.344935 2.767592 2.424433 1.402942 0.000000 6 N 1.364669 2.422758 2.814281 2.417861 1.360484 7 H 3.412709 2.173864 1.086383 2.172411 3.415460 8 H 1.085877 2.173036 3.416907 3.846769 3.309121 9 H 2.154733 1.085370 2.180866 3.418162 3.852184 10 H 3.846287 3.417772 2.178414 1.085436 2.154329 11 H 3.320447 3.865239 3.433451 2.188793 1.098459 12 Pd 3.000261 4.345391 4.913708 4.387539 3.059813 13 Pd 5.483486 6.861527 7.453960 6.825498 5.439361 14 Pd 5.181798 6.323924 6.417328 5.392232 4.034663 15 Pd 5.358363 6.014913 5.520333 4.175450 3.250148 6 7 8 9 10 6 N 0.000000 7 H 3.900663 0.000000 8 H 2.088445 4.329473 0.000000 9 H 3.392302 2.529050 2.500350 0.000000 10 H 3.386613 2.525678 4.930877 4.338980 0.000000 11 H 2.093370 4.344766 4.177075 4.949205 2.511588 12 Pd 2.100387 5.999987 2.979183 5.147450 5.212010 13 Pd 4.640012 8.540251 5.221872 7.590446 7.533023 14 Pd 3.906965 7.444175 5.447914 7.293113 5.799756 15 Pd 4.026003 6.340602 6.077415 7.097503 4.097006 11 12 13 14 15 11 H 0.000000 12 Pd 3.086737 0.000000 13 Pd 5.136245 2.546393 0.000000 14 Pd 3.292415 2.575137 2.592453 0.000000 15 Pd 2.151930 4.066582 5.155615 2.628698 0.000000 Symmetry turned off by external request. Stoichiometry C5H5NPd4 Framework group C1[X(C5H5NPd4)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 0.3755082 0.2544758 0.1516834 Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 152 basis functions, 370 primitive gaussians, 160 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 899.6081113133 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2587 LenP2D= 12117. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 152 RedAO= T NBF= 152 NBsUse= 152 1.00D-06 NBFU= 152 Defaulting to unpruned grid for atomic number 46. Initial guess read from the read-write file: Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.62D-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 46. Defaulting to unpruned grid for atomic number 46. 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. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. SCF Done: E(RB+HF-LYP) = -755.227818149 A.U. after 16 cycles Convg = 0.9381D-08 -V/T = 2.7484 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2587 LenP2D= 12117. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000473115 -0.000001412 -0.000581024 2 6 0.000001858 0.000013740 -0.000139719 3 6 0.000203495 -0.000001646 0.000010327 4 6 -0.000124712 -0.000003807 0.000301941 5 6 -0.000907440 -0.000006035 -0.000146707 6 7 0.001395048 -0.000037502 0.000627851 7 1 -0.000030345 -0.000001431 0.000014423 8 1 0.000074342 -0.000001782 -0.000073117 9 1 0.000007079 -0.000001309 0.000010716 10 1 0.000010164 0.000001244 -0.000007303 11 1 -0.000023523 0.000002885 0.000056233 12 46 -0.000329915 0.000049196 0.000522932 13 46 -0.000504383 -0.000007018 -0.000326488 14 46 0.000119759 -0.000029134 -0.000706323 15 46 0.000581687 0.000024010 0.000436255 ------------------------------------------------------------------- Cartesian Forces: Max 0.001395048 RMS 0.000356568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000695289 RMS 0.000197424 Search for a local minimum. Step number 17 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 Trust test= 1.46D+00 RLast= 3.68D-02 DXMaxT set to 6.95D-01 Eigenvalues --- 0.00529 0.01463 0.01989 0.02000 0.02010 Eigenvalues --- 0.02014 0.02086 0.02132 0.02150 0.02169 Eigenvalues --- 0.02192 0.02202 0.02593 0.03600 0.05613 Eigenvalues --- 0.06439 0.08804 0.10160 0.15843 0.15961 Eigenvalues --- 0.16000 0.16006 0.16407 0.16574 0.18812 Eigenvalues --- 0.22001 0.22032 0.24183 0.35223 0.35348 Eigenvalues --- 0.35360 0.35363 0.35469 0.41020 0.41395 Eigenvalues --- 0.44400 0.45063 0.51899 0.527231000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.11701785D-05. Quartic linear search produced a step of 0.91754. Iteration 1 RMS(Cart)= 0.00966659 RMS(Int)= 0.00004549 Iteration 2 RMS(Cart)= 0.00003893 RMS(Int)= 0.00000740 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000740 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64825 -0.00007 -0.00004 -0.00021 -0.00025 2.64800 R2 2.57885 -0.00007 0.00004 0.00007 0.00012 2.57897 R3 2.05201 -0.00003 0.00003 -0.00004 -0.00001 2.05200 R4 2.66142 0.00005 0.00011 0.00028 0.00039 2.66181 R5 2.05105 0.00000 -0.00001 0.00000 -0.00001 2.05104 R6 2.65856 -0.00015 0.00000 -0.00023 -0.00024 2.65832 R7 2.05297 0.00001 0.00001 0.00001 0.00002 2.05299 R8 2.65118 0.00026 0.00017 0.00042 0.00060 2.65177 R9 2.05118 0.00001 0.00002 0.00001 0.00003 2.05121 R10 2.57094 -0.00069 -0.00062 -0.00086 -0.00147 2.56947 R11 2.07579 -0.00005 0.00001 -0.00023 -0.00022 2.07556 R12 3.96916 -0.00026 0.00004 -0.00151 -0.00144 3.96771 R13 8.76835 -0.00005 0.00594 -0.00044 0.00547 8.77382 R14 7.38309 0.00022 0.00441 0.00755 0.01195 7.39504 R15 7.60804 0.00022 -0.01810 -0.00016 -0.01826 7.58978 R16 4.81199 0.00017 0.00488 0.00031 0.00521 4.81720 R17 4.86630 0.00014 -0.00460 0.00309 -0.00150 4.86481 R18 4.89903 0.00043 0.00359 0.00445 0.00805 4.90708 R19 4.96752 0.00070 -0.01269 0.00660 -0.00608 4.96144 A1 2.13445 -0.00002 -0.00009 -0.00036 -0.00045 2.13400 A2 2.11628 0.00011 0.00007 0.00057 0.00065 2.11693 A3 2.03246 -0.00009 0.00002 -0.00022 -0.00020 2.03226 A4 2.07686 -0.00001 0.00000 0.00006 0.00006 2.07693 A5 2.08679 0.00002 -0.00011 0.00007 -0.00005 2.08674 A6 2.11953 -0.00001 0.00011 -0.00013 -0.00002 2.11952 A7 2.07034 -0.00009 -0.00006 0.00001 -0.00006 2.07028 A8 2.10649 0.00002 0.00010 -0.00017 -0.00008 2.10641 A9 2.10635 0.00007 -0.00003 0.00017 0.00013 2.10649 A10 2.08177 -0.00001 -0.00005 -0.00007 -0.00012 2.08165 A11 2.11764 0.00002 -0.00004 0.00017 0.00013 2.11777 A12 2.08378 -0.00001 0.00009 -0.00010 -0.00001 2.08377 A13 2.13054 0.00003 0.00004 -0.00017 -0.00013 2.13041 A14 2.12268 -0.00005 0.00007 -0.00017 -0.00010 2.12259 A15 2.02996 0.00002 -0.00011 0.00034 0.00023 2.03019 A16 2.07241 0.00011 0.00016 0.00053 0.00070 2.07311 A17 2.06667 -0.00048 -0.00577 -0.00204 -0.00781 2.05886 A18 2.12610 -0.00058 -0.00812 -0.00376 -0.01187 2.11423 A19 2.71877 -0.00052 -0.00808 -0.00315 -0.01122 2.70755 A20 2.88951 0.00044 0.00909 0.00252 0.01163 2.90114 A21 2.14410 0.00037 0.00561 0.00151 0.00711 2.15121 A22 2.08467 0.00047 0.00795 0.00323 0.01118 2.09585 A23 1.49200 0.00041 0.00791 0.00262 0.01052 1.50253 A24 0.81716 0.00033 0.00893 0.00199 0.01093 0.82810 A25 1.32695 0.00004 -0.00332 -0.00048 -0.00382 1.32313 A26 1.26752 0.00014 -0.00098 0.00124 0.00025 1.26776 A27 1.79392 -0.00013 -0.00481 -0.00326 -0.00808 1.78584 A28 3.45878 0.00016 0.00356 0.00405 0.00762 3.46639 A29 3.13260 -0.00001 -0.00062 -0.00029 -0.00091 3.13169 D1 0.00010 -0.00001 0.00010 -0.00019 -0.00009 0.00001 D2 3.14157 0.00000 0.00001 -0.00004 -0.00003 3.14154 D3 -3.14148 -0.00001 0.00002 -0.00018 -0.00016 3.14155 D4 -0.00001 0.00000 -0.00007 -0.00002 -0.00010 -0.00011 D5 -0.00001 0.00001 -0.00013 0.00015 0.00002 0.00001 D6 3.14130 0.00004 -0.00074 0.00109 0.00034 -3.14154 D7 -3.14063 -0.00001 0.00031 -0.00048 -0.00017 -3.14080 D8 -3.13808 -0.00003 -0.00014 -0.00068 -0.00082 -3.13890 D9 -0.02118 -0.00002 -0.00062 -0.00035 -0.00098 -0.02216 D10 3.14158 0.00001 -0.00006 0.00013 0.00008 -3.14153 D11 -0.00030 0.00004 -0.00066 0.00107 0.00041 0.00011 D12 0.00095 -0.00001 0.00039 -0.00050 -0.00011 0.00084 D13 0.00350 -0.00003 -0.00006 -0.00069 -0.00075 0.00275 D14 3.12040 -0.00002 -0.00054 -0.00037 -0.00091 3.11948 D15 -0.00007 0.00000 -0.00001 0.00008 0.00006 -0.00001 D16 3.14152 0.00000 0.00001 0.00008 0.00009 -3.14157 D17 -3.14154 0.00000 0.00008 -0.00008 0.00000 -3.14154 D18 0.00006 0.00000 0.00010 -0.00008 0.00003 0.00008 D19 -0.00004 0.00000 -0.00004 0.00007 0.00003 -0.00001 D20 -3.14150 0.00000 0.00002 -0.00008 -0.00006 -3.14156 D21 3.14155 0.00000 -0.00006 0.00006 0.00001 3.14155 D22 0.00009 0.00000 0.00000 -0.00008 -0.00008 0.00000 D23 0.00014 0.00000 0.00000 -0.00011 -0.00011 0.00003 D24 -3.14155 -0.00001 0.00002 -0.00018 -0.00015 3.14148 D25 -3.14158 0.00000 -0.00005 0.00003 -0.00002 3.14159 D26 -0.00008 0.00000 -0.00003 -0.00003 -0.00006 -0.00015 D27 -0.00012 0.00000 0.00008 0.00001 0.00008 -0.00004 D28 -3.14141 -0.00004 0.00072 -0.00097 -0.00026 3.14152 D29 3.14053 0.00002 -0.00035 0.00062 0.00026 3.14079 D30 3.14003 0.00001 0.00006 0.00034 0.00040 3.14043 D31 3.13423 0.00000 0.00023 -0.00008 0.00016 3.13439 D32 3.14157 0.00000 0.00006 0.00007 0.00012 -3.14149 D33 0.00027 -0.00004 0.00070 -0.00091 -0.00021 0.00006 D34 -0.00097 0.00002 -0.00037 0.00068 0.00030 -0.00067 D35 -0.00147 0.00001 0.00004 0.00040 0.00044 -0.00103 D36 -0.00727 0.00000 0.00021 -0.00002 0.00020 -0.00707 Item Value Threshold Converged? Maximum Force 0.000695 0.000450 NO RMS Force 0.000197 0.000300 YES Maximum Displacement 0.034135 0.001800 NO RMS Displacement 0.009675 0.001200 NO Predicted change in Energy=-2.017120D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.121432 -0.000390 -0.123350 2 6 0 0.103693 0.000512 1.277797 3 6 0 1.326923 0.001131 1.976207 4 6 0 2.524332 0.000806 1.237912 5 6 0 2.465878 -0.000130 -0.164127 6 7 0 1.284512 -0.000700 -0.837306 7 1 0 1.345203 0.001814 3.062447 8 1 0 -0.799275 -0.000932 -0.699037 9 1 0 -0.847089 0.000776 1.801277 10 1 0 3.491445 0.001227 1.730761 11 1 0 3.376413 -0.000311 -0.778355 12 46 0 1.153425 -0.001970 -2.932833 13 46 0 1.251508 -0.000558 -5.480096 14 46 0 3.449376 0.001907 -4.097242 15 46 0 5.109177 0.020200 -2.063065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401259 0.000000 3 C 2.421022 1.408569 0.000000 4 C 2.761696 2.420968 1.406723 0.000000 5 C 2.344800 2.767501 2.424510 1.403258 0.000000 6 N 1.364730 2.422394 2.813833 2.417372 1.359704 7 H 3.412759 2.174011 1.086394 2.172389 3.415655 8 H 1.085872 2.173298 3.417258 3.846835 3.308678 9 H 2.154582 1.085366 2.181039 3.418167 3.852086 10 H 3.846390 3.417899 2.178394 1.085452 2.154621 11 H 3.320231 3.865030 3.433369 2.188921 1.098340 12 Pd 2.993026 4.339510 4.912106 4.390275 3.064028 13 Pd 5.474650 6.854677 7.456684 6.837523 5.452909 14 Pd 5.183342 6.331242 6.433629 5.414755 4.054215 15 Pd 5.351683 6.018023 5.533672 4.192642 3.254751 6 7 8 9 10 6 N 0.000000 7 H 3.900226 0.000000 8 H 2.088370 4.329845 0.000000 9 H 3.392027 2.529169 2.500772 0.000000 10 H 3.386078 2.525815 4.930943 4.339107 0.000000 11 H 2.092732 4.344834 4.176442 4.948988 2.511751 12 Pd 2.099624 5.998348 2.966965 5.139442 5.216843 13 Pd 4.642907 8.543057 5.202330 7.577764 7.550747 14 Pd 3.913288 7.462485 5.440482 7.297406 5.828154 15 Pd 4.016339 6.359143 6.063895 7.100044 4.124382 11 12 13 14 15 11 H 0.000000 12 Pd 3.095716 0.000000 13 Pd 5.159612 2.549151 0.000000 14 Pd 3.319690 2.574345 2.596712 0.000000 15 Pd 2.157167 4.050304 5.153459 2.625481 0.000000 Symmetry turned off by external request. Stoichiometry C5H5NPd4 Framework group C1[X(C5H5NPd4)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 0.3757407 0.2543770 0.1516863 Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 152 basis functions, 370 primitive gaussians, 160 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 899.4477510429 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2586 LenP2D= 12120. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 152 RedAO= T NBF= 152 NBsUse= 152 1.00D-06 NBFU= 152 Defaulting to unpruned grid for atomic number 46. Initial guess read from the read-write file: Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.62D-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 46. Defaulting to unpruned grid for atomic number 46. 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. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. SCF Done: E(RB+HF-LYP) = -755.227845655 A.U. after 16 cycles Convg = 0.5832D-08 -V/T = 2.7483 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2586 LenP2D= 12120. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000354497 -0.000007009 -0.000294067 2 6 -0.000030729 0.000006438 -0.000098458 3 6 0.000132442 -0.000003377 -0.000029934 4 6 -0.000092272 0.000001686 0.000169888 5 6 -0.000399428 -0.000006913 0.000077630 6 7 0.000793690 -0.000014434 0.000330758 7 1 -0.000029185 0.000000717 0.000003348 8 1 0.000035088 0.000003041 -0.000028724 9 1 0.000011668 -0.000001525 0.000032084 10 1 -0.000001108 -0.000000485 -0.000006710 11 1 -0.000019095 0.000000375 -0.000015380 12 46 -0.000392846 0.000027463 -0.000032595 13 46 -0.000131524 0.000003200 0.000261824 14 46 -0.000247997 -0.000035753 -0.000999087 15 46 0.000725793 0.000026576 0.000629423 ------------------------------------------------------------------- Cartesian Forces: Max 0.000999087 RMS 0.000275489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000880800 RMS 0.000143776 Search for a local minimum. Step number 18 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 Trust test= 1.36D+00 RLast= 4.07D-02 DXMaxT set to 6.95D-01 Eigenvalues --- 0.00533 0.01404 0.01989 0.02000 0.02010 Eigenvalues --- 0.02014 0.02086 0.02132 0.02150 0.02170 Eigenvalues --- 0.02191 0.02203 0.02691 0.03578 0.05101 Eigenvalues --- 0.05672 0.08809 0.09059 0.15579 0.15964 Eigenvalues --- 0.16000 0.16003 0.16401 0.16794 0.18851 Eigenvalues --- 0.22018 0.22043 0.24173 0.35223 0.35347 Eigenvalues --- 0.35359 0.35364 0.35479 0.41016 0.41427 Eigenvalues --- 0.44274 0.45062 0.51580 0.523581000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.36914228D-05. Quartic linear search produced a step of 0.59969. Iteration 1 RMS(Cart)= 0.00685761 RMS(Int)= 0.00002598 Iteration 2 RMS(Cart)= 0.00002479 RMS(Int)= 0.00000612 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000612 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64800 -0.00005 -0.00015 -0.00010 -0.00025 2.64774 R2 2.57897 0.00007 0.00007 0.00011 0.00018 2.57915 R3 2.05200 -0.00002 -0.00001 -0.00003 -0.00004 2.05196 R4 2.66181 0.00003 0.00023 0.00014 0.00037 2.66218 R5 2.05104 0.00000 0.00000 0.00001 0.00000 2.05105 R6 2.65832 -0.00009 -0.00014 -0.00014 -0.00028 2.65804 R7 2.05299 0.00000 0.00001 0.00001 0.00002 2.05301 R8 2.65177 0.00012 0.00036 0.00022 0.00058 2.65235 R9 2.05121 0.00000 0.00002 -0.00001 0.00001 2.05122 R10 2.56947 -0.00028 -0.00088 -0.00029 -0.00117 2.56830 R11 2.07556 -0.00001 -0.00013 -0.00022 -0.00035 2.07521 R12 3.96771 0.00002 -0.00087 -0.00042 -0.00126 3.96646 R13 8.77382 -0.00012 0.00328 -0.00204 0.00122 8.77504 R14 7.39504 0.00016 0.00717 0.00554 0.01271 7.40775 R15 7.58978 0.00021 -0.01095 0.00896 -0.00200 7.58779 R16 4.81720 -0.00014 0.00313 -0.00193 0.00122 4.81842 R17 4.86481 0.00024 -0.00090 0.00309 0.00220 4.86701 R18 4.90708 0.00004 0.00483 0.00086 0.00569 4.91276 R19 4.96144 0.00088 -0.00365 0.00803 0.00440 4.96584 A1 2.13400 -0.00002 -0.00027 -0.00022 -0.00049 2.13351 A2 2.11693 0.00005 0.00039 0.00032 0.00071 2.11764 A3 2.03226 -0.00003 -0.00012 -0.00010 -0.00022 2.03204 A4 2.07693 -0.00001 0.00004 0.00002 0.00006 2.07698 A5 2.08674 0.00004 -0.00003 0.00016 0.00014 2.08688 A6 2.11952 -0.00003 -0.00001 -0.00018 -0.00019 2.11932 A7 2.07028 -0.00001 -0.00003 0.00008 0.00005 2.07033 A8 2.10641 -0.00003 -0.00005 -0.00017 -0.00022 2.10619 A9 2.10649 0.00003 0.00008 0.00009 0.00017 2.10666 A10 2.08165 0.00000 -0.00007 -0.00004 -0.00011 2.08153 A11 2.11777 0.00001 0.00008 0.00008 0.00016 2.11793 A12 2.08377 -0.00001 -0.00001 -0.00004 -0.00005 2.08372 A13 2.13041 -0.00001 -0.00008 -0.00015 -0.00023 2.13018 A14 2.12259 0.00003 -0.00006 0.00015 0.00009 2.12267 A15 2.03019 -0.00002 0.00014 0.00001 0.00014 2.03033 A16 2.07311 0.00005 0.00042 0.00031 0.00073 2.07384 A17 2.05886 -0.00034 -0.00468 -0.00070 -0.00538 2.05348 A18 2.11423 -0.00033 -0.00712 -0.00147 -0.00859 2.10564 A19 2.70755 -0.00031 -0.00673 -0.00122 -0.00795 2.69960 A20 2.90114 0.00021 0.00697 0.00078 0.00776 2.90890 A21 2.15121 0.00029 0.00427 0.00039 0.00465 2.15586 A22 2.09585 0.00028 0.00670 0.00115 0.00786 2.10370 A23 1.50253 0.00026 0.00631 0.00091 0.00722 1.50975 A24 0.82810 0.00016 0.00656 0.00047 0.00703 0.83513 A25 1.32313 0.00013 -0.00229 -0.00008 -0.00239 1.32075 A26 1.26776 0.00012 0.00015 0.00069 0.00083 1.26859 A27 1.78584 -0.00006 -0.00484 -0.00044 -0.00529 1.78055 A28 3.46639 0.00012 0.00457 0.00135 0.00591 3.47231 A29 3.13169 -0.00002 -0.00055 -0.00021 -0.00076 3.13093 D1 0.00001 -0.00001 -0.00006 -0.00006 -0.00011 -0.00011 D2 3.14154 0.00000 -0.00002 -0.00001 -0.00003 3.14151 D3 3.14155 0.00000 -0.00010 -0.00002 -0.00012 3.14143 D4 -0.00011 0.00000 -0.00006 0.00002 -0.00003 -0.00014 D5 0.00001 0.00001 0.00001 0.00004 0.00006 0.00007 D6 -3.14154 0.00003 0.00021 0.00048 0.00068 -3.14086 D7 -3.14080 0.00000 -0.00010 -0.00020 -0.00031 -3.14111 D8 -3.13890 -0.00002 -0.00049 -0.00033 -0.00081 -3.13971 D9 -0.02216 -0.00001 -0.00059 -0.00016 -0.00075 -0.02291 D10 -3.14153 0.00001 0.00005 0.00001 0.00006 -3.14146 D11 0.00011 0.00002 0.00024 0.00045 0.00068 0.00079 D12 0.00084 0.00000 -0.00007 -0.00023 -0.00030 0.00054 D13 0.00275 -0.00002 -0.00045 -0.00036 -0.00081 0.00194 D14 3.11948 -0.00001 -0.00055 -0.00019 -0.00074 3.11874 D15 -0.00001 0.00000 0.00004 0.00004 0.00007 0.00006 D16 -3.14157 0.00000 0.00005 0.00001 0.00006 -3.14151 D17 -3.14154 0.00000 0.00000 -0.00001 -0.00001 -3.14155 D18 0.00008 0.00000 0.00002 -0.00004 -0.00003 0.00005 D19 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 D20 -3.14156 0.00000 -0.00003 -0.00001 -0.00005 3.14158 D21 3.14155 0.00000 0.00000 0.00003 0.00003 3.14158 D22 0.00000 0.00000 -0.00005 0.00002 -0.00003 -0.00003 D23 0.00003 0.00000 -0.00006 -0.00001 -0.00007 -0.00004 D24 3.14148 0.00000 -0.00009 -0.00006 -0.00015 3.14134 D25 3.14159 0.00000 -0.00001 0.00000 -0.00001 3.14157 D26 -0.00015 0.00000 -0.00004 -0.00005 -0.00009 -0.00024 D27 -0.00004 0.00000 0.00005 -0.00001 0.00003 0.00000 D28 3.14152 -0.00002 -0.00015 -0.00047 -0.00062 3.14089 D29 3.14079 0.00001 0.00016 0.00023 0.00039 3.14118 D30 3.14043 0.00001 0.00024 0.00015 0.00039 3.14082 D31 3.13439 0.00000 0.00009 -0.00005 0.00006 3.13444 D32 -3.14149 0.00000 0.00007 0.00004 0.00011 -3.14138 D33 0.00006 -0.00002 -0.00013 -0.00042 -0.00055 -0.00049 D34 -0.00067 0.00001 0.00018 0.00028 0.00047 -0.00020 D35 -0.00103 0.00001 0.00027 0.00019 0.00046 -0.00057 D36 -0.00707 0.00000 0.00012 0.00000 0.00013 -0.00694 Item Value Threshold Converged? Maximum Force 0.000881 0.000450 NO RMS Force 0.000144 0.000300 YES Maximum Displacement 0.026838 0.001800 NO RMS Displacement 0.006873 0.001200 NO Predicted change in Energy=-1.138030D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.125486 -0.000352 -0.125817 2 6 0 0.102802 0.000455 1.275125 3 6 0 1.323688 0.000948 1.978015 4 6 0 2.523646 0.000689 1.244154 5 6 0 2.470117 -0.000043 -0.158387 6 7 0 1.291510 -0.000556 -0.835142 7 1 0 1.337833 0.001501 3.064326 8 1 0 -0.792755 -0.000907 -0.705392 9 1 0 -0.849753 0.000664 1.795375 10 1 0 3.489047 0.001061 1.740361 11 1 0 3.382602 -0.000027 -0.769381 12 46 0 1.157621 -0.000430 -2.929826 13 46 0 1.237306 -0.001314 -5.478377 14 46 0 3.447246 0.001080 -4.109174 15 46 0 5.110557 0.020614 -2.074872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401126 0.000000 3 C 2.421115 1.408764 0.000000 4 C 2.761883 2.421042 1.406574 0.000000 5 C 2.344857 2.767515 2.424565 1.403563 0.000000 6 N 1.364827 2.422035 2.813341 2.416947 1.359085 7 H 3.412742 2.174062 1.086404 2.172368 3.415838 8 H 1.085851 2.173585 3.417602 3.846979 3.308406 9 H 2.154547 1.085367 2.181102 3.418139 3.852107 10 H 3.846579 3.418055 2.178361 1.085458 2.154870 11 H 3.320088 3.864854 3.433266 2.189094 1.098154 12 Pd 2.987937 4.335234 4.910649 4.391826 3.066515 13 Pd 5.466813 6.848131 7.456892 6.844494 5.460963 14 Pd 5.186639 6.338453 6.446966 5.432417 4.069828 15 Pd 5.352587 6.024989 5.546769 4.208139 3.262708 6 7 8 9 10 6 N 0.000000 7 H 3.899744 0.000000 8 H 2.088300 4.330149 0.000000 9 H 3.391847 2.528987 2.501417 0.000000 10 H 3.385615 2.525985 4.931079 4.339149 0.000000 11 H 2.092126 4.344928 4.175848 4.948819 2.511999 12 Pd 2.098959 5.996861 2.958390 5.133915 5.219789 13 Pd 4.643552 8.543295 5.186766 7.567252 7.561781 14 Pd 3.920012 7.477214 5.437219 7.302596 5.849685 15 Pd 4.015283 6.375356 6.060118 7.106652 4.145562 11 12 13 14 15 11 H 0.000000 12 Pd 3.101300 0.000000 13 Pd 5.174644 2.549797 0.000000 14 Pd 3.340418 2.575510 2.599723 0.000000 15 Pd 2.165769 4.044390 5.156200 2.627807 0.000000 Symmetry turned off by external request. Stoichiometry C5H5NPd4 Framework group C1[X(C5H5NPd4)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 0.3749666 0.2543139 0.1515377 Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 152 basis functions, 370 primitive gaussians, 160 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 899.0209191522 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2586 LenP2D= 12120. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 152 RedAO= T NBF= 152 NBsUse= 152 1.00D-06 NBFU= 152 Defaulting to unpruned grid for atomic number 46. Initial guess read from the read-write file: Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.62D-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 46. Defaulting to unpruned grid for atomic number 46. 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. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. SCF Done: E(RB+HF-LYP) = -755.227861415 A.U. after 15 cycles Convg = 0.8632D-08 -V/T = 2.7483 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2586 LenP2D= 12120. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000201891 -0.000009899 -0.000098271 2 6 -0.000042148 -0.000006843 -0.000035383 3 6 0.000031805 -0.000000924 -0.000047047 4 6 -0.000033650 0.000000850 0.000013838 5 6 0.000028420 -0.000007094 0.000300096 6 7 0.000307562 0.000028634 0.000033304 7 1 -0.000017597 0.000001568 -0.000005355 8 1 -0.000004075 0.000006711 0.000008955 9 1 0.000009380 -0.000000676 0.000032835 10 1 -0.000008431 -0.000001174 -0.000002167 11 1 -0.000010025 -0.000001885 -0.000055040 12 46 -0.000309364 -0.000017068 -0.000377801 13 46 0.000136837 0.000022837 0.000538060 14 46 -0.000404908 -0.000040960 -0.000810204 15 46 0.000518085 0.000025922 0.000504181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000810204 RMS 0.000218239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000665078 RMS 0.000103590 Search for a local minimum. Step number 19 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 Trust test= 1.38D+00 RLast= 2.68D-02 DXMaxT set to 6.95D-01 Eigenvalues --- 0.00521 0.01256 0.01989 0.02000 0.02010 Eigenvalues --- 0.02014 0.02086 0.02132 0.02150 0.02169 Eigenvalues --- 0.02190 0.02202 0.02690 0.03534 0.04233 Eigenvalues --- 0.05783 0.08341 0.08886 0.14744 0.15985 Eigenvalues --- 0.16000 0.16002 0.16389 0.16597 0.18975 Eigenvalues --- 0.22024 0.22087 0.24171 0.35223 0.35347 Eigenvalues --- 0.35359 0.35365 0.35496 0.41030 0.41519 Eigenvalues --- 0.44356 0.45084 0.51698 0.539241000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.52393949D-06. Quartic linear search produced a step of 0.63773. Iteration 1 RMS(Cart)= 0.00398112 RMS(Int)= 0.00001098 Iteration 2 RMS(Cart)= 0.00000757 RMS(Int)= 0.00000332 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000332 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64774 -0.00002 -0.00016 0.00000 -0.00016 2.64759 R2 2.57915 0.00013 0.00012 0.00008 0.00020 2.57935 R3 2.05196 0.00000 -0.00002 -0.00001 -0.00003 2.05193 R4 2.66218 0.00000 0.00023 -0.00003 0.00021 2.66239 R5 2.05105 0.00001 0.00000 0.00001 0.00001 2.05106 R6 2.65804 -0.00002 -0.00018 -0.00001 -0.00019 2.65785 R7 2.05301 -0.00001 0.00001 0.00000 0.00001 2.05301 R8 2.65235 -0.00002 0.00037 -0.00007 0.00029 2.65264 R9 2.05122 -0.00001 0.00001 -0.00001 0.00000 2.05121 R10 2.56830 0.00010 -0.00075 0.00025 -0.00050 2.56780 R11 2.07521 0.00002 -0.00022 0.00000 -0.00023 2.07499 R12 3.96646 0.00019 -0.00080 0.00051 -0.00028 3.96618 R13 8.77504 -0.00013 0.00078 -0.00286 -0.00210 8.77294 R14 7.40775 0.00007 0.00810 0.00262 0.01073 7.41848 R15 7.58779 0.00011 -0.00127 0.00393 0.00265 7.59044 R16 4.81842 -0.00029 0.00078 -0.00332 -0.00253 4.81589 R17 4.86701 0.00019 0.00140 0.00211 0.00352 4.87052 R18 4.91276 -0.00021 0.00363 -0.00233 0.00130 4.91406 R19 4.96584 0.00067 0.00280 0.00589 0.00870 4.97453 A1 2.13351 -0.00002 -0.00031 -0.00002 -0.00033 2.13318 A2 2.11764 0.00000 0.00045 -0.00002 0.00044 2.11807 A3 2.03204 0.00002 -0.00014 0.00003 -0.00011 2.03193 A4 2.07698 -0.00001 0.00004 -0.00003 0.00000 2.07698 A5 2.08688 0.00004 0.00009 0.00016 0.00024 2.08712 A6 2.11932 -0.00003 -0.00012 -0.00012 -0.00024 2.11908 A7 2.07033 0.00005 0.00003 0.00011 0.00014 2.07047 A8 2.10619 -0.00004 -0.00014 -0.00010 -0.00024 2.10596 A9 2.10666 -0.00001 0.00011 -0.00001 0.00010 2.10676 A10 2.08153 0.00000 -0.00007 -0.00002 -0.00009 2.08145 A11 2.11793 0.00000 0.00010 -0.00001 0.00009 2.11802 A12 2.08372 0.00000 -0.00003 0.00002 -0.00001 2.08371 A13 2.13018 -0.00003 -0.00015 -0.00004 -0.00019 2.12998 A14 2.12267 0.00007 0.00006 0.00025 0.00031 2.12298 A15 2.03033 -0.00004 0.00009 -0.00021 -0.00012 2.03022 A16 2.07384 0.00000 0.00047 0.00000 0.00047 2.07431 A17 2.05348 -0.00019 -0.00343 0.00049 -0.00294 2.05055 A18 2.10564 -0.00012 -0.00548 0.00061 -0.00486 2.10078 A19 2.69960 -0.00014 -0.00507 0.00050 -0.00457 2.69502 A20 2.90890 0.00005 0.00495 -0.00102 0.00394 2.91283 A21 2.15586 0.00020 0.00296 -0.00049 0.00247 2.15833 A22 2.10370 0.00012 0.00501 -0.00061 0.00439 2.10809 A23 1.50975 0.00014 0.00460 -0.00050 0.00411 1.51385 A24 0.83513 0.00005 0.00448 -0.00102 0.00347 0.83860 A25 1.32075 0.00014 -0.00152 0.00053 -0.00100 1.31974 A26 1.26859 0.00007 0.00053 0.00040 0.00092 1.26951 A27 1.78055 0.00001 -0.00337 -0.00022 -0.00359 1.77697 A28 3.47231 0.00006 0.00377 0.00097 0.00473 3.47704 A29 3.13093 -0.00005 -0.00049 -0.00016 -0.00065 3.13028 D1 -0.00011 0.00000 -0.00007 0.00002 -0.00005 -0.00016 D2 3.14151 0.00000 -0.00002 0.00000 -0.00002 3.14149 D3 3.14143 0.00000 -0.00008 0.00006 -0.00002 3.14141 D4 -0.00014 0.00000 -0.00002 0.00004 0.00002 -0.00012 D5 0.00007 0.00000 0.00004 0.00002 0.00006 0.00013 D6 -3.14086 -0.00001 0.00043 -0.00013 0.00030 -3.14056 D7 -3.14111 0.00002 -0.00019 0.00010 -0.00010 -3.14120 D8 -3.13971 -0.00001 -0.00052 0.00003 -0.00049 -3.14020 D9 -0.02291 0.00000 -0.00048 0.00006 -0.00042 -0.02333 D10 -3.14146 0.00000 0.00004 -0.00002 0.00003 -3.14144 D11 0.00079 -0.00001 0.00044 -0.00017 0.00027 0.00106 D12 0.00054 0.00002 -0.00019 0.00006 -0.00013 0.00041 D13 0.00194 -0.00001 -0.00052 -0.00001 -0.00052 0.00141 D14 3.11874 0.00000 -0.00047 0.00002 -0.00046 3.11829 D15 0.00006 0.00000 0.00005 -0.00004 0.00001 0.00007 D16 -3.14151 0.00000 0.00004 -0.00004 0.00000 -3.14151 D17 -3.14155 0.00000 -0.00001 -0.00002 -0.00003 -3.14158 D18 0.00005 0.00000 -0.00002 -0.00002 -0.00004 0.00002 D19 0.00000 0.00000 0.00001 0.00002 0.00003 0.00003 D20 3.14158 0.00000 -0.00003 0.00001 -0.00002 3.14156 D21 3.14158 0.00000 0.00002 0.00002 0.00004 -3.14157 D22 -0.00003 0.00000 -0.00002 0.00001 0.00000 -0.00004 D23 -0.00004 0.00000 -0.00004 0.00002 -0.00002 -0.00006 D24 3.14134 0.00000 -0.00010 0.00002 -0.00008 3.14126 D25 3.14157 0.00000 -0.00001 0.00003 0.00002 -3.14159 D26 -0.00024 0.00000 -0.00006 0.00002 -0.00004 -0.00028 D27 0.00000 0.00000 0.00002 -0.00004 -0.00002 -0.00002 D28 3.14089 0.00001 -0.00040 0.00012 -0.00028 3.14061 D29 3.14118 -0.00002 0.00025 -0.00012 0.00013 3.14131 D30 3.14082 0.00000 0.00025 -0.00004 0.00021 3.14103 D31 3.13444 0.00000 0.00004 -0.00007 -0.00003 3.13441 D32 -3.14138 0.00000 0.00007 -0.00004 0.00003 -3.14135 D33 -0.00049 0.00002 -0.00035 0.00012 -0.00023 -0.00072 D34 -0.00020 -0.00002 0.00030 -0.00011 0.00019 -0.00002 D35 -0.00057 0.00000 0.00030 -0.00004 0.00026 -0.00030 D36 -0.00694 0.00000 0.00008 -0.00006 0.00003 -0.00691 Item Value Threshold Converged? Maximum Force 0.000665 0.000450 NO RMS Force 0.000104 0.000300 YES Maximum Displacement 0.016210 0.001800 NO RMS Displacement 0.003984 0.001200 NO Predicted change in Energy=-6.070356D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.127499 -0.000355 -0.127152 2 6 0 0.102151 0.000416 1.273661 3 6 0 1.321793 0.000876 1.978929 4 6 0 2.523165 0.000633 1.247573 5 6 0 2.472373 -0.000018 -0.155226 6 7 0 1.295192 -0.000491 -0.833927 7 1 0 1.333614 0.001402 3.065272 8 1 0 -0.789371 -0.000899 -0.708863 9 1 0 -0.851271 0.000587 1.792331 10 1 0 3.487594 0.000996 1.745660 11 1 0 3.385764 0.000087 -0.764650 12 46 0 1.159834 0.000249 -2.928369 13 46 0 1.228800 -0.001518 -5.475894 14 46 0 3.446361 0.000517 -4.117752 15 46 0 5.113453 0.020902 -2.080605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401043 0.000000 3 C 2.421139 1.408875 0.000000 4 C 2.762080 2.421154 1.406476 0.000000 5 C 2.345043 2.767611 2.424552 1.403719 0.000000 6 N 1.364932 2.421833 2.812982 2.416726 1.358820 7 H 3.412666 2.174022 1.086408 2.172340 3.415902 8 H 1.085835 2.173756 3.417783 3.847147 3.308397 9 H 2.154624 1.085372 2.181061 3.418125 3.852219 10 H 3.846774 3.418188 2.178327 1.085456 2.155004 11 H 3.320045 3.864819 3.433250 2.189320 1.098035 12 Pd 2.985387 4.333100 4.909970 4.392854 3.068075 13 Pd 5.460944 6.842941 7.455403 6.846926 5.464063 14 Pd 5.190350 6.344374 6.456261 5.444172 4.080474 15 Pd 5.355013 6.030312 5.554898 4.217436 3.268459 6 7 8 9 10 6 N 0.000000 7 H 3.899389 0.000000 8 H 2.088311 4.330262 0.000000 9 H 3.391834 2.528656 2.501961 0.000000 10 H 3.385395 2.526066 4.931239 4.339116 0.000000 11 H 2.091720 4.345070 4.175508 4.948800 2.512375 12 Pd 2.098812 5.996161 2.953914 5.131233 5.221592 13 Pd 4.642442 8.541810 5.176639 7.560013 7.566571 14 Pd 3.925689 7.487292 5.437090 7.307443 5.863557 15 Pd 4.016688 6.384952 6.060155 7.111819 4.157416 11 12 13 14 15 11 H 0.000000 12 Pd 3.104263 0.000000 13 Pd 5.181536 2.548458 0.000000 14 Pd 3.353650 2.577370 2.600409 0.000000 15 Pd 2.171883 4.043543 5.159363 2.632410 0.000000 Symmetry turned off by external request. Stoichiometry C5H5NPd4 Framework group C1[X(C5H5NPd4)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 0.3741617 0.2542843 0.1513956 Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 152 basis functions, 370 primitive gaussians, 160 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 898.6517898813 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2586 LenP2D= 12120. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 152 RedAO= T NBF= 152 NBsUse= 152 1.00D-06 NBFU= 152 Defaulting to unpruned grid for atomic number 46. Initial guess read from the read-write file: 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. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. SCF Done: E(RB+HF-LYP) = -755.227869363 A.U. after 19 cycles Convg = 0.9317D-09 -V/T = 2.7483 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2586 LenP2D= 12120. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000066463 -0.000007675 -0.000008026 2 6 -0.000032788 -0.000012875 0.000015071 3 6 -0.000039671 -0.000000468 -0.000036316 4 6 0.000013823 0.000001626 -0.000079189 5 6 0.000212830 -0.000005304 0.000355139 6 7 0.000026662 0.000042555 -0.000137736 7 1 -0.000004430 0.000001125 -0.000007678 8 1 -0.000024101 0.000006980 0.000024501 9 1 0.000003797 0.000000242 0.000018328 10 1 -0.000009952 -0.000001839 0.000002459 11 1 0.000003007 -0.000002806 -0.000055063 12 46 -0.000154604 -0.000034530 -0.000402862 13 46 0.000212751 0.000030915 0.000456291 14 46 -0.000351449 -0.000041451 -0.000385784 15 46 0.000210589 0.000023505 0.000240864 ------------------------------------------------------------------- Cartesian Forces: Max 0.000456291 RMS 0.000151431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000300666 RMS 0.000070521 Search for a local minimum. Step number 20 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 Trust test= 1.31D+00 RLast= 1.96D-02 DXMaxT set to 6.95D-01 Eigenvalues --- 0.00515 0.01239 0.01989 0.02000 0.02010 Eigenvalues --- 0.02014 0.02086 0.02132 0.02150 0.02167 Eigenvalues --- 0.02186 0.02201 0.02555 0.03155 0.04314 Eigenvalues --- 0.05847 0.07806 0.08912 0.13074 0.15994 Eigenvalues --- 0.16000 0.16001 0.16185 0.16449 0.18989 Eigenvalues --- 0.22022 0.22069 0.24177 0.35223 0.35348 Eigenvalues --- 0.35360 0.35365 0.35499 0.41034 0.41495 Eigenvalues --- 0.44450 0.45091 0.51784 0.546781000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.30977244D-06. Quartic linear search produced a step of 0.45608. Iteration 1 RMS(Cart)= 0.00100272 RMS(Int)= 0.00000120 Iteration 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64759 0.00000 -0.00007 0.00005 -0.00002 2.64757 R2 2.57935 0.00011 0.00009 0.00004 0.00013 2.57948 R3 2.05193 0.00001 -0.00001 0.00001 0.00000 2.05193 R4 2.66239 -0.00001 0.00010 -0.00009 0.00000 2.66239 R5 2.05106 0.00000 0.00000 0.00000 0.00001 2.05106 R6 2.65785 0.00003 -0.00008 0.00007 -0.00002 2.65784 R7 2.05301 -0.00001 0.00000 -0.00001 0.00000 2.05301 R8 2.65264 -0.00009 0.00013 -0.00018 -0.00005 2.65260 R9 2.05121 -0.00001 0.00000 -0.00001 -0.00001 2.05120 R10 2.56780 0.00026 -0.00023 0.00041 0.00018 2.56798 R11 2.07499 0.00003 -0.00010 0.00010 0.00000 2.07498 R12 3.96618 0.00020 -0.00013 0.00062 0.00050 3.96668 R13 8.77294 -0.00008 -0.00096 -0.00180 -0.00276 8.77018 R14 7.41848 -0.00002 0.00489 -0.00119 0.00370 7.42218 R15 7.59044 0.00001 0.00121 0.00061 0.00182 7.59226 R16 4.81589 -0.00024 -0.00115 -0.00218 -0.00333 4.81256 R17 4.87052 0.00009 0.00160 0.00025 0.00185 4.87238 R18 4.91406 -0.00026 0.00059 -0.00276 -0.00216 4.91190 R19 4.97453 0.00030 0.00397 0.00207 0.00603 4.98057 A1 2.13318 -0.00001 -0.00015 0.00010 -0.00005 2.13313 A2 2.11807 -0.00003 0.00020 -0.00019 0.00001 2.11808 A3 2.03193 0.00004 -0.00005 0.00009 0.00005 2.03198 A4 2.07698 -0.00001 0.00000 -0.00005 -0.00005 2.07693 A5 2.08712 0.00002 0.00011 0.00007 0.00018 2.08731 A6 2.11908 -0.00002 -0.00011 -0.00003 -0.00014 2.11895 A7 2.07047 0.00006 0.00006 0.00007 0.00014 2.07061 A8 2.10596 -0.00003 -0.00011 0.00000 -0.00011 2.10584 A9 2.10676 -0.00003 0.00004 -0.00007 -0.00002 2.10673 A10 2.08145 0.00001 -0.00004 0.00001 -0.00003 2.08142 A11 2.11802 -0.00001 0.00004 -0.00006 -0.00001 2.11801 A12 2.08371 0.00000 0.00000 0.00004 0.00004 2.08375 A13 2.12998 -0.00003 -0.00009 0.00002 -0.00007 2.12992 A14 2.12298 0.00006 0.00014 0.00019 0.00033 2.12331 A15 2.03022 -0.00003 -0.00005 -0.00021 -0.00026 2.02996 A16 2.07431 -0.00003 0.00021 -0.00016 0.00006 2.07436 A17 2.05055 -0.00008 -0.00134 0.00058 -0.00076 2.04979 A18 2.10078 0.00000 -0.00222 0.00124 -0.00097 2.09981 A19 2.69502 -0.00003 -0.00209 0.00101 -0.00108 2.69394 A20 2.91283 -0.00002 0.00179 -0.00132 0.00048 2.91331 A21 2.15833 0.00011 0.00113 -0.00043 0.00070 2.15903 A22 2.10809 0.00003 0.00200 -0.00109 0.00091 2.10901 A23 1.51385 0.00006 0.00187 -0.00085 0.00102 1.51488 A24 0.83860 0.00001 0.00158 -0.00116 0.00042 0.83902 A25 1.31974 0.00009 -0.00046 0.00074 0.00028 1.32002 A26 1.26951 0.00001 0.00042 0.00007 0.00049 1.27000 A27 1.77697 0.00004 -0.00164 0.00055 -0.00109 1.77588 A28 3.47704 0.00000 0.00216 -0.00033 0.00183 3.47886 A29 3.13028 -0.00006 -0.00030 -0.00014 -0.00044 3.12984 D1 -0.00016 0.00000 -0.00002 0.00005 0.00003 -0.00013 D2 3.14149 0.00000 -0.00001 0.00001 0.00000 3.14150 D3 3.14141 0.00000 -0.00001 0.00007 0.00006 3.14147 D4 -0.00012 0.00000 0.00001 0.00002 0.00003 -0.00009 D5 0.00013 0.00000 0.00003 -0.00001 0.00002 0.00015 D6 -3.14056 -0.00003 0.00014 -0.00034 -0.00020 -3.14076 D7 -3.14120 0.00003 -0.00004 0.00016 0.00012 -3.14108 D8 -3.14020 -0.00001 -0.00022 0.00011 -0.00012 -3.14032 D9 -0.02333 0.00000 -0.00019 0.00010 -0.00009 -0.02342 D10 -3.14144 0.00000 0.00001 -0.00003 -0.00001 -3.14145 D11 0.00106 -0.00003 0.00012 -0.00036 -0.00023 0.00083 D12 0.00041 0.00003 -0.00006 0.00015 0.00009 0.00050 D13 0.00141 -0.00001 -0.00024 0.00009 -0.00015 0.00127 D14 3.11829 0.00000 -0.00021 0.00009 -0.00012 3.11816 D15 0.00007 0.00000 0.00000 -0.00004 -0.00004 0.00004 D16 -3.14151 0.00000 0.00000 -0.00005 -0.00005 -3.14156 D17 -3.14158 0.00000 -0.00001 0.00001 -0.00001 -3.14159 D18 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00000 D19 0.00003 0.00000 0.00001 -0.00002 0.00000 0.00003 D20 3.14156 0.00000 -0.00001 0.00003 0.00002 3.14158 D21 -3.14157 0.00000 0.00002 -0.00001 0.00001 -3.14156 D22 -0.00004 0.00000 0.00000 0.00004 0.00003 0.00000 D23 -0.00006 0.00000 -0.00001 0.00006 0.00005 -0.00001 D24 3.14126 0.00000 -0.00004 0.00007 0.00004 3.14130 D25 -3.14159 0.00000 0.00001 0.00002 0.00003 -3.14157 D26 -0.00028 0.00000 -0.00002 0.00003 0.00001 -0.00026 D27 -0.00002 0.00000 -0.00001 -0.00005 -0.00006 -0.00008 D28 3.14061 0.00003 -0.00013 0.00031 0.00018 3.14079 D29 3.14131 -0.00003 0.00006 -0.00022 -0.00016 3.14115 D30 3.14103 0.00000 0.00009 -0.00010 0.00000 3.14103 D31 3.13441 0.00000 -0.00001 -0.00006 -0.00007 3.13434 D32 -3.14135 0.00000 0.00001 -0.00006 -0.00005 -3.14140 D33 -0.00072 0.00003 -0.00010 0.00029 0.00019 -0.00053 D34 -0.00002 -0.00003 0.00009 -0.00024 -0.00015 -0.00017 D35 -0.00030 0.00000 0.00012 -0.00011 0.00001 -0.00029 D36 -0.00691 0.00000 0.00001 -0.00007 -0.00006 -0.00698 Item Value Threshold Converged? Maximum Force 0.000301 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.005440 0.001800 NO RMS Displacement 0.001003 0.001200 YES Predicted change in Energy=-2.005669D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.127844 -0.000376 -0.127464 2 6 0 0.101964 0.000402 1.273330 3 6 0 1.321374 0.000917 1.979003 4 6 0 2.523080 0.000676 1.248213 5 6 0 2.472910 -0.000032 -0.154583 6 7 0 1.295901 -0.000504 -0.833771 7 1 0 1.332712 0.001495 3.065350 8 1 0 -0.788801 -0.000906 -0.709530 9 1 0 -0.851563 0.000564 1.791815 10 1 0 3.487265 0.001060 1.746759 11 1 0 3.386369 0.000035 -0.763903 12 46 0 1.159846 -0.000157 -2.928433 13 46 0 1.227023 -0.001076 -5.474241 14 46 0 3.446011 0.000314 -4.120631 15 46 0 5.115018 0.020971 -2.080926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401033 0.000000 3 C 2.421099 1.408877 0.000000 4 C 2.762182 2.421246 1.406468 0.000000 5 C 2.345223 2.767728 2.424505 1.403693 0.000000 6 N 1.365000 2.421851 2.812890 2.416740 1.358914 7 H 3.412590 2.173954 1.086406 2.172317 3.415848 8 H 1.085836 2.173752 3.417755 3.847248 3.308584 9 H 2.154732 1.085376 2.180984 3.418145 3.852348 10 H 3.846873 3.418245 2.178308 1.085450 2.154999 11 H 3.320096 3.864923 3.433327 2.189492 1.098033 12 Pd 2.985038 4.332888 4.910093 4.393493 3.068938 13 Pd 5.458591 6.840721 7.453841 6.846251 5.463606 14 Pd 5.191880 6.346453 6.459072 5.447594 4.083682 15 Pd 5.356152 6.031762 5.556542 4.219208 3.269858 6 7 8 9 10 6 N 0.000000 7 H 3.899296 0.000000 8 H 2.088401 4.330189 0.000000 9 H 3.391947 2.528428 2.502132 0.000000 10 H 3.385442 2.526021 4.931339 4.339062 0.000000 11 H 2.091635 4.345191 4.175524 4.948915 2.512689 12 Pd 2.099075 5.996275 2.953093 5.130936 5.222480 13 Pd 4.640980 8.540245 5.173589 7.557518 7.566475 14 Pd 3.927648 7.490284 5.437762 7.309320 5.867535 15 Pd 4.017650 6.386733 6.061046 7.113270 4.159464 11 12 13 14 15 11 H 0.000000 12 Pd 3.105252 0.000000 13 Pd 5.181704 2.546695 0.000000 14 Pd 3.357258 2.578350 2.599264 0.000000 15 Pd 2.173296 4.045009 5.160579 2.635603 0.000000 Symmetry turned off by external request. Stoichiometry C5H5NPd4 Framework group C1[X(C5H5NPd4)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 0.3738431 0.2542924 0.1513464 Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 152 basis functions, 370 primitive gaussians, 160 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 898.5340602929 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2586 LenP2D= 12118. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 152 RedAO= T NBF= 152 NBsUse= 152 1.00D-06 NBFU= 152 Defaulting to unpruned grid for atomic number 46. Initial guess read from the read-write file: 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. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. SCF Done: E(RB+HF-LYP) = -755.227871918 A.U. after 15 cycles Convg = 0.8176D-08 -V/T = 2.7483 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2586 LenP2D= 12118. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001216 -0.000003726 -0.000004332 2 6 -0.000013169 -0.000008890 0.000026671 3 6 -0.000048090 -0.000000059 -0.000014873 4 6 0.000023315 0.000000498 -0.000074309 5 6 0.000152749 -0.000001493 0.000228982 6 7 -0.000026593 0.000023118 -0.000127046 7 1 0.000001481 -0.000000160 -0.000004688 8 1 -0.000019061 0.000004952 0.000016633 9 1 -0.000000729 0.000000136 0.000003343 10 1 -0.000006616 -0.000001507 0.000004007 11 1 0.000006897 -0.000002023 -0.000028587 12 46 -0.000036729 -0.000018114 -0.000211206 13 46 0.000125462 0.000024708 0.000203221 14 46 -0.000183849 -0.000039318 -0.000073936 15 46 0.000026149 0.000021878 0.000056121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000228982 RMS 0.000075046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000186269 RMS 0.000036179 Search for a local minimum. Step number 21 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 Trust test= 1.27D+00 RLast= 9.57D-03 DXMaxT set to 6.95D-01 Eigenvalues --- 0.00511 0.01336 0.01989 0.02000 0.02010 Eigenvalues --- 0.02014 0.02086 0.02132 0.02150 0.02169 Eigenvalues --- 0.02188 0.02202 0.02625 0.02959 0.04469 Eigenvalues --- 0.05817 0.06753 0.08873 0.11107 0.15960 Eigenvalues --- 0.15999 0.16001 0.16015 0.16446 0.18924 Eigenvalues --- 0.22002 0.22033 0.24178 0.35223 0.35348 Eigenvalues --- 0.35360 0.35363 0.35476 0.41023 0.41387 Eigenvalues --- 0.44375 0.45066 0.51831 0.526661000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.34177630D-07. Quartic linear search produced a step of 0.37067. Iteration 1 RMS(Cart)= 0.00036585 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64757 0.00001 -0.00001 0.00004 0.00004 2.64761 R2 2.57948 0.00004 0.00005 0.00001 0.00006 2.57953 R3 2.05193 0.00001 0.00000 0.00002 0.00002 2.05195 R4 2.66239 -0.00001 0.00000 -0.00007 -0.00006 2.66233 R5 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R6 2.65784 0.00004 -0.00001 0.00006 0.00006 2.65789 R7 2.05301 0.00000 0.00000 0.00000 -0.00001 2.05300 R8 2.65260 -0.00007 -0.00002 -0.00013 -0.00014 2.65245 R9 2.05120 0.00000 0.00000 0.00000 -0.00001 2.05120 R10 2.56798 0.00019 0.00007 0.00023 0.00030 2.56828 R11 2.07498 0.00002 0.00000 0.00009 0.00009 2.07507 R12 3.96668 0.00010 0.00018 0.00026 0.00045 3.96712 R13 8.77018 -0.00002 -0.00102 -0.00041 -0.00144 8.76874 R14 7.42218 -0.00004 0.00137 -0.00227 -0.00090 7.42128 R15 7.59226 -0.00002 0.00067 -0.00177 -0.00110 7.59116 R16 4.81256 -0.00011 -0.00124 -0.00050 -0.00173 4.81083 R17 4.87238 0.00001 0.00069 -0.00080 -0.00012 4.87226 R18 4.91190 -0.00014 -0.00080 -0.00135 -0.00215 4.90975 R19 4.98057 0.00006 0.00224 -0.00046 0.00178 4.98234 A1 2.13313 0.00000 -0.00002 0.00009 0.00007 2.13320 A2 2.11808 -0.00003 0.00000 -0.00016 -0.00015 2.11792 A3 2.03198 0.00003 0.00002 0.00007 0.00009 2.03207 A4 2.07693 0.00000 -0.00002 -0.00003 -0.00005 2.07689 A5 2.08731 0.00001 0.00007 0.00000 0.00007 2.08738 A6 2.11895 0.00000 -0.00005 0.00003 -0.00002 2.11892 A7 2.07061 0.00004 0.00005 0.00002 0.00007 2.07068 A8 2.10584 -0.00001 -0.00004 0.00004 0.00000 2.10584 A9 2.10673 -0.00002 -0.00001 -0.00005 -0.00006 2.10667 A10 2.08142 0.00000 -0.00001 0.00002 0.00001 2.08143 A11 2.11801 -0.00001 0.00000 -0.00005 -0.00005 2.11796 A12 2.08375 0.00000 0.00001 0.00003 0.00004 2.08379 A13 2.12992 -0.00001 -0.00003 0.00003 0.00001 2.12992 A14 2.12331 0.00003 0.00012 0.00007 0.00019 2.12351 A15 2.02996 -0.00001 -0.00010 -0.00011 -0.00020 2.02975 A16 2.07436 -0.00002 0.00002 -0.00013 -0.00011 2.07426 A17 2.04979 -0.00002 -0.00028 0.00004 -0.00024 2.04955 A18 2.09981 0.00002 -0.00036 0.00054 0.00018 2.09999 A19 2.69394 0.00000 -0.00040 0.00039 -0.00001 2.69394 A20 2.91331 -0.00001 0.00018 -0.00052 -0.00034 2.91297 A21 2.15903 0.00005 0.00026 0.00009 0.00035 2.15937 A22 2.10901 0.00001 0.00034 -0.00041 -0.00007 2.10894 A23 1.51488 0.00002 0.00038 -0.00027 0.00011 1.51499 A24 0.83902 0.00001 0.00016 -0.00039 -0.00023 0.83879 A25 1.32002 0.00004 0.00010 0.00048 0.00058 1.32060 A26 1.27000 -0.00001 0.00018 -0.00002 0.00016 1.27017 A27 1.77588 0.00003 -0.00040 0.00043 0.00003 1.77591 A28 3.47886 -0.00002 0.00068 -0.00056 0.00011 3.47898 A29 3.12984 -0.00006 -0.00016 -0.00019 -0.00036 3.12949 D1 -0.00013 0.00000 0.00001 0.00004 0.00005 -0.00008 D2 3.14150 0.00000 0.00000 0.00001 0.00001 3.14151 D3 3.14147 0.00000 0.00002 0.00004 0.00006 3.14153 D4 -0.00009 0.00000 0.00001 0.00001 0.00002 -0.00007 D5 0.00015 0.00000 0.00001 -0.00001 -0.00001 0.00014 D6 -3.14076 -0.00002 -0.00008 -0.00017 -0.00024 -3.14100 D7 -3.14108 0.00002 0.00004 0.00006 0.00011 -3.14098 D8 -3.14032 -0.00001 -0.00004 -0.00003 -0.00008 -3.14040 D9 -0.02342 0.00000 -0.00003 0.00002 -0.00002 -0.02344 D10 -3.14145 0.00000 -0.00001 -0.00001 -0.00002 -3.14147 D11 0.00083 -0.00002 -0.00009 -0.00016 -0.00025 0.00058 D12 0.00050 0.00002 0.00003 0.00007 0.00010 0.00060 D13 0.00127 -0.00001 -0.00005 -0.00003 -0.00009 0.00118 D14 3.11816 0.00000 -0.00005 0.00002 -0.00003 3.11814 D15 0.00004 0.00000 -0.00001 -0.00003 -0.00004 -0.00001 D16 -3.14156 0.00000 -0.00002 -0.00002 -0.00004 3.14158 D17 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D18 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 D19 0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 D20 3.14158 0.00000 0.00001 0.00002 0.00003 -3.14157 D21 -3.14156 0.00000 0.00000 -0.00001 -0.00001 -3.14157 D22 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 D23 -0.00001 0.00000 0.00002 0.00003 0.00005 0.00004 D24 3.14130 0.00000 0.00001 0.00005 0.00006 3.14136 D25 -3.14157 0.00000 0.00001 0.00001 0.00002 -3.14155 D26 -0.00026 0.00000 0.00001 0.00003 0.00003 -0.00023 D27 -0.00008 0.00000 -0.00002 -0.00002 -0.00004 -0.00012 D28 3.14079 0.00002 0.00007 0.00014 0.00021 3.14099 D29 3.14115 -0.00002 -0.00006 -0.00010 -0.00016 3.14099 D30 3.14103 0.00000 0.00000 -0.00001 -0.00001 3.14101 D31 3.13434 0.00000 -0.00003 -0.00003 -0.00006 3.13429 D32 -3.14140 0.00000 -0.00002 -0.00004 -0.00005 -3.14145 D33 -0.00053 0.00002 0.00007 0.00012 0.00019 -0.00034 D34 -0.00017 -0.00002 -0.00006 -0.00012 -0.00017 -0.00034 D35 -0.00029 0.00000 0.00000 -0.00003 -0.00002 -0.00032 D36 -0.00698 0.00000 -0.00002 -0.00005 -0.00007 -0.00705 Item Value Threshold Converged? Maximum Force 0.000186 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.001860 0.001800 NO RMS Displacement 0.000366 0.001200 YES Predicted change in Energy=-4.673484D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.127902 -0.000386 -0.127550 2 6 0 0.102035 0.000389 1.273263 3 6 0 1.321456 0.000964 1.978849 4 6 0 2.523195 0.000728 1.248057 5 6 0 2.473056 -0.000037 -0.154664 6 7 0 1.295929 -0.000514 -0.833964 7 1 0 1.332851 0.001578 3.065193 8 1 0 -0.788846 -0.000904 -0.709470 9 1 0 -0.851451 0.000543 1.791826 10 1 0 3.487345 0.001131 1.746661 11 1 0 3.386449 -0.000025 -0.764170 12 46 0 1.159193 -0.000612 -2.928817 13 46 0 1.227517 -0.000643 -5.473679 14 46 0 3.445502 0.000174 -4.120605 15 46 0 5.114819 0.020998 -2.079941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401053 0.000000 3 C 2.421052 1.408843 0.000000 4 C 2.762196 2.421291 1.406497 0.000000 5 C 2.345311 2.767800 2.424472 1.403617 0.000000 6 N 1.365030 2.421940 2.812930 2.416815 1.359073 7 H 3.412552 2.173918 1.086403 2.172303 3.415779 8 H 1.085844 2.173684 3.417665 3.847275 3.308748 9 H 2.154794 1.085377 2.180940 3.418175 3.852424 10 H 3.846886 3.418250 2.178300 1.085446 2.154953 11 H 3.320153 3.865037 3.433417 2.189581 1.098082 12 Pd 2.985072 4.333020 4.910348 4.393948 3.069554 13 Pd 5.458044 6.840171 7.453120 6.845474 5.462901 14 Pd 5.191431 6.346069 6.458709 5.447310 4.083423 15 Pd 5.355523 6.030954 5.555518 4.218115 3.268952 6 7 8 9 10 6 N 0.000000 7 H 3.899332 0.000000 8 H 2.088488 4.330090 0.000000 9 H 3.392052 2.528367 2.502080 0.000000 10 H 3.385548 2.525939 4.931368 4.339031 0.000000 11 H 2.091685 4.345260 4.175653 4.949032 2.512858 12 Pd 2.099311 5.996525 2.953025 5.131000 5.223063 13 Pd 4.640219 8.539521 5.173336 7.557094 7.565721 14 Pd 3.927171 7.489925 5.437421 7.308943 5.867415 15 Pd 4.017069 6.385613 6.060687 7.112480 4.158359 11 12 13 14 15 11 H 0.000000 12 Pd 3.105860 0.000000 13 Pd 5.180778 2.545779 0.000000 14 Pd 3.356955 2.578288 2.598128 0.000000 15 Pd 2.172316 4.045742 5.160333 2.636543 0.000000 Symmetry turned off by external request. Stoichiometry C5H5NPd4 Framework group C1[X(C5H5NPd4)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 0.3739119 0.2543058 0.1513624 Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 152 basis functions, 370 primitive gaussians, 160 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 898.5776663423 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2586 LenP2D= 12117. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 152 RedAO= T NBF= 152 NBsUse= 152 1.00D-06 NBFU= 152 Defaulting to unpruned grid for atomic number 46. Initial guess read from the read-write file: 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. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. SCF Done: E(RB+HF-LYP) = -755.227872496 A.U. after 14 cycles Convg = 0.6300D-08 -V/T = 2.7483 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2586 LenP2D= 12117. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012462 -0.000001820 -0.000011267 2 6 -0.000000717 -0.000002949 0.000015881 3 6 -0.000026315 -0.000001047 -0.000001391 4 6 0.000012831 -0.000000198 -0.000032807 5 6 0.000048015 0.000000454 0.000081903 6 7 -0.000011863 0.000004354 -0.000053752 7 1 0.000001046 -0.000000850 -0.000001452 8 1 -0.000007250 0.000003211 0.000004480 9 1 -0.000002307 -0.000000187 -0.000003294 10 1 -0.000003185 -0.000001085 0.000003093 11 1 0.000003283 -0.000000802 -0.000006374 12 46 0.000006691 -0.000000669 -0.000049506 13 46 0.000030292 0.000018133 0.000031129 14 46 -0.000049879 -0.000038440 0.000024314 15 46 -0.000013103 0.000021896 -0.000000956 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081903 RMS 0.000023401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000064393 RMS 0.000012332 Search for a local minimum. Step number 22 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 Trust test= 1.24D+00 RLast= 4.07D-03 DXMaxT set to 6.95D-01 Eigenvalues --- 0.00513 0.01245 0.01989 0.02000 0.02010 Eigenvalues --- 0.02014 0.02085 0.02132 0.02149 0.02170 Eigenvalues --- 0.02186 0.02203 0.02882 0.02998 0.04215 Eigenvalues --- 0.05744 0.06047 0.08801 0.10603 0.15857 Eigenvalues --- 0.16000 0.16001 0.16022 0.16449 0.18864 Eigenvalues --- 0.21987 0.22029 0.24165 0.35223 0.35347 Eigenvalues --- 0.35356 0.35363 0.35453 0.40998 0.41318 Eigenvalues --- 0.44094 0.45053 0.50783 0.520401000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.63003934D-08. Quartic linear search produced a step of 0.25023. Iteration 1 RMS(Cart)= 0.00021383 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64761 0.00001 0.00001 0.00002 0.00002 2.64763 R2 2.57953 0.00000 0.00001 0.00000 0.00001 2.57954 R3 2.05195 0.00000 0.00000 0.00001 0.00001 2.05196 R4 2.66233 -0.00001 -0.00002 -0.00002 -0.00004 2.66229 R5 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R6 2.65789 0.00002 0.00001 0.00002 0.00004 2.65793 R7 2.05300 0.00000 0.00000 0.00000 0.00000 2.05300 R8 2.65245 -0.00003 -0.00004 -0.00004 -0.00007 2.65238 R9 2.05120 0.00000 0.00000 0.00000 0.00000 2.05119 R10 2.56828 0.00006 0.00007 0.00006 0.00013 2.56841 R11 2.07507 0.00001 0.00002 0.00003 0.00005 2.07512 R12 3.96712 0.00002 0.00011 0.00001 0.00013 3.96725 R13 8.76874 0.00000 -0.00036 0.00017 -0.00019 8.76855 R14 7.42128 -0.00003 -0.00023 -0.00120 -0.00143 7.41985 R15 7.59116 -0.00001 -0.00027 -0.00082 -0.00109 7.59007 R16 4.81083 -0.00002 -0.00043 0.00021 -0.00022 4.81060 R17 4.87226 -0.00001 -0.00003 -0.00055 -0.00058 4.87168 R18 4.90975 -0.00003 -0.00054 -0.00007 -0.00061 4.90914 R19 4.98234 -0.00001 0.00044 -0.00052 -0.00008 4.98227 A1 2.13320 0.00000 0.00002 0.00003 0.00005 2.13324 A2 2.11792 -0.00001 -0.00004 -0.00005 -0.00009 2.11783 A3 2.03207 0.00001 0.00002 0.00002 0.00005 2.03211 A4 2.07689 0.00000 -0.00001 -0.00001 -0.00002 2.07687 A5 2.08738 0.00000 0.00002 -0.00002 0.00000 2.08738 A6 2.11892 0.00000 -0.00001 0.00002 0.00002 2.11894 A7 2.07068 0.00001 0.00002 0.00000 0.00001 2.07069 A8 2.10584 0.00000 0.00000 0.00002 0.00002 2.10586 A9 2.10667 -0.00001 -0.00002 -0.00002 -0.00004 2.10663 A10 2.08143 0.00000 0.00000 0.00001 0.00001 2.08144 A11 2.11796 0.00000 -0.00001 -0.00002 -0.00003 2.11793 A12 2.08379 0.00000 0.00001 0.00001 0.00002 2.08381 A13 2.12992 0.00000 0.00000 0.00001 0.00002 2.12994 A14 2.12351 0.00001 0.00005 0.00001 0.00006 2.12356 A15 2.02975 0.00000 -0.00005 -0.00002 -0.00007 2.02968 A16 2.07426 -0.00001 -0.00003 -0.00004 -0.00007 2.07419 A17 2.04955 0.00000 -0.00006 -0.00015 -0.00021 2.04934 A18 2.09999 0.00001 0.00004 0.00001 0.00005 2.10004 A19 2.69394 0.00000 0.00000 -0.00001 -0.00001 2.69393 A20 2.91297 0.00000 -0.00008 -0.00001 -0.00009 2.91288 A21 2.15937 0.00001 0.00009 0.00019 0.00027 2.15965 A22 2.10894 0.00000 -0.00002 0.00003 0.00001 2.10895 A23 1.51499 0.00001 0.00003 0.00005 0.00008 1.51507 A24 0.83879 0.00001 -0.00006 0.00003 -0.00003 0.83876 A25 1.32060 0.00001 0.00015 0.00016 0.00030 1.32091 A26 1.27017 0.00000 0.00004 0.00000 0.00004 1.27021 A27 1.77591 0.00001 0.00001 0.00024 0.00024 1.77615 A28 3.47898 -0.00001 0.00003 -0.00036 -0.00033 3.47865 A29 3.12949 -0.00005 -0.00009 -0.00024 -0.00033 3.12916 D1 -0.00008 0.00000 0.00001 0.00000 0.00001 -0.00006 D2 3.14151 0.00000 0.00000 0.00000 0.00001 3.14151 D3 3.14153 0.00000 0.00002 0.00000 0.00001 3.14154 D4 -0.00007 0.00000 0.00000 0.00000 0.00001 -0.00007 D5 0.00014 0.00000 0.00000 0.00000 -0.00001 0.00013 D6 -3.14100 0.00000 -0.00006 0.00002 -0.00005 -3.14105 D7 -3.14098 0.00001 0.00003 -0.00001 0.00001 -3.14096 D8 -3.14040 -0.00002 -0.00002 -0.00014 -0.00016 -3.14056 D9 -0.02344 -0.00001 0.00000 -0.00004 -0.00005 -0.02349 D10 -3.14147 0.00000 0.00000 0.00000 -0.00001 -3.14147 D11 0.00058 0.00000 -0.00006 0.00002 -0.00004 0.00053 D12 0.00060 0.00001 0.00002 -0.00001 0.00002 0.00062 D13 0.00118 -0.00001 -0.00002 -0.00013 -0.00016 0.00102 D14 3.11814 0.00000 -0.00001 -0.00004 -0.00005 3.11809 D15 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 D16 3.14158 0.00000 -0.00001 0.00000 -0.00001 3.14157 D17 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 D20 -3.14157 0.00000 0.00001 0.00000 0.00000 -3.14157 D21 -3.14157 0.00000 0.00000 0.00000 -0.00001 -3.14157 D22 0.00002 0.00000 0.00001 0.00000 0.00001 0.00003 D23 0.00004 0.00000 0.00001 0.00001 0.00002 0.00006 D24 3.14136 0.00000 0.00002 0.00001 0.00003 3.14139 D25 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14154 D26 -0.00023 0.00000 0.00001 0.00001 0.00002 -0.00021 D27 -0.00012 0.00000 -0.00001 0.00000 -0.00001 -0.00013 D28 3.14099 0.00000 0.00005 -0.00002 0.00003 3.14102 D29 3.14099 -0.00001 -0.00004 0.00001 -0.00003 3.14096 D30 3.14101 0.00001 0.00000 0.00006 0.00006 3.14107 D31 3.13429 0.00000 -0.00001 -0.00001 -0.00003 3.13426 D32 -3.14145 0.00000 -0.00001 -0.00001 -0.00002 -3.14147 D33 -0.00034 0.00000 0.00005 -0.00003 0.00002 -0.00032 D34 -0.00034 -0.00001 -0.00004 0.00000 -0.00004 -0.00038 D35 -0.00032 0.00001 -0.00001 0.00005 0.00005 -0.00027 D36 -0.00705 0.00000 -0.00002 -0.00002 -0.00004 -0.00708 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000871 0.001800 YES RMS Displacement 0.000214 0.001200 YES Predicted change in Energy=-7.152274D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4011 -DE/DX = 0.0 ! ! R2 R(1,6) 1.365 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0858 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4088 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0854 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4065 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0864 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4036 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0854 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3591 -DE/DX = 0.0001 ! ! R11 R(5,11) 1.0981 -DE/DX = 0.0 ! ! R12 R(6,12) 2.0993 -DE/DX = 0.0 ! ! R13 R(6,13) 4.6402 -DE/DX = 0.0 ! ! R14 R(6,14) 3.9272 -DE/DX = 0.0 ! ! R15 R(6,15) 4.0171 -DE/DX = 0.0 ! ! R16 R(12,13) 2.5458 -DE/DX = 0.0 ! ! R17 R(12,14) 2.5783 -DE/DX = 0.0 ! ! R18 R(13,14) 2.5981 -DE/DX = 0.0 ! ! R19 R(14,15) 2.6365 -DE/DX = 0.0 ! ! A1 A(2,1,6) 122.2231 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.3481 -DE/DX = 0.0 ! ! A3 A(6,1,8) 116.4288 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.9968 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.5979 -DE/DX = 0.0 ! ! A6 A(3,2,9) 121.4053 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.641 -DE/DX = 0.0 ! ! A8 A(2,3,7) 120.6557 -DE/DX = 0.0 ! ! A9 A(4,3,7) 120.7033 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.2572 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.3502 -DE/DX = 0.0 ! ! A12 A(5,4,10) 119.3926 -DE/DX = 0.0 ! ! A13 A(4,5,6) 122.0356 -DE/DX = 0.0 ! ! A14 A(4,5,11) 121.668 -DE/DX = 0.0 ! ! A15 A(6,5,11) 116.2964 -DE/DX = 0.0 ! ! A16 A(1,6,5) 118.8463 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.4307 -DE/DX = 0.0 ! ! A18 A(1,6,13) 120.3205 -DE/DX = 0.0 ! ! A19 A(1,6,14) 154.3513 -DE/DX = 0.0 ! ! A20 A(1,6,15) 166.9009 -DE/DX = 0.0 ! ! A21 A(5,6,12) 123.723 -DE/DX = 0.0 ! ! A22 A(5,6,13) 120.8333 -DE/DX = 0.0 ! ! A23 A(5,6,14) 86.8025 -DE/DX = 0.0 ! ! A24 A(5,6,15) 48.0589 -DE/DX = 0.0 ! ! A25 A(12,6,15) 75.665 -DE/DX = 0.0 ! ! A26 A(13,6,15) 72.7752 -DE/DX = 0.0 ! ! A27 A(12,14,15) 101.7521 -DE/DX = 0.0 ! ! A28 L(13,14,15,-2,-1) 199.3308 -DE/DX = 0.0 ! ! A29 L(13,14,15,-3,-2) 179.3064 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0045 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.9951 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.9964 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.004 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0081 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.9661 -DE/DX = 0.0 ! ! D7 D(2,1,6,13) -179.9646 -DE/DX = 0.0 ! ! D8 D(2,1,6,14) -179.9315 -DE/DX = 0.0 ! ! D9 D(2,1,6,15) -1.3431 -DE/DX = 0.0 ! ! D10 D(8,1,6,5) -179.9927 -DE/DX = 0.0 ! ! D11 D(8,1,6,12) 0.033 -DE/DX = 0.0 ! ! D12 D(8,1,6,13) 0.0345 -DE/DX = 0.0 ! ! D13 D(8,1,6,14) 0.0676 -DE/DX = 0.0 ! ! D14 D(8,1,6,15) 178.656 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) -0.0004 -DE/DX = 0.0 ! ! D16 D(1,2,3,7) 179.9995 -DE/DX = 0.0 ! ! D17 D(9,2,3,4) -179.9999 -DE/DX = 0.0 ! ! D18 D(9,2,3,7) 0.0 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 0.0014 -DE/DX = 0.0 ! ! D20 D(2,3,4,10) -179.9989 -DE/DX = 0.0 ! ! D21 D(7,3,4,5) -179.9985 -DE/DX = 0.0 ! ! D22 D(7,3,4,10) 0.0012 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.0023 -DE/DX = 0.0 ! ! D24 D(3,4,5,11) 179.9865 -DE/DX = 0.0 ! ! D25 D(10,4,5,6) -179.9974 -DE/DX = 0.0 ! ! D26 D(10,4,5,11) -0.0131 -DE/DX = 0.0 ! ! D27 D(4,5,6,1) -0.007 -DE/DX = 0.0 ! ! D28 D(4,5,6,12) 179.9655 -DE/DX = 0.0 ! ! D29 D(4,5,6,13) 179.9656 -DE/DX = 0.0 ! ! D30 D(4,5,6,14) 179.9668 -DE/DX = 0.0 ! ! D31 D(4,5,6,15) 179.5813 -DE/DX = 0.0 ! ! D32 D(11,5,6,1) -179.992 -DE/DX = 0.0 ! ! D33 D(11,5,6,12) -0.0195 -DE/DX = 0.0 ! ! D34 D(11,5,6,13) -0.0194 -DE/DX = 0.0 ! ! D35 D(11,5,6,14) -0.0182 -DE/DX = 0.0 ! ! D36 D(11,5,6,15) -0.4037 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.127902 -0.000386 -0.127550 2 6 0 0.102035 0.000389 1.273263 3 6 0 1.321456 0.000964 1.978849 4 6 0 2.523195 0.000728 1.248057 5 6 0 2.473056 -0.000037 -0.154664 6 7 0 1.295929 -0.000514 -0.833964 7 1 0 1.332851 0.001578 3.065193 8 1 0 -0.788846 -0.000904 -0.709470 9 1 0 -0.851451 0.000543 1.791826 10 1 0 3.487345 0.001131 1.746661 11 1 0 3.386449 -0.000025 -0.764170 12 46 0 1.159193 -0.000612 -2.928817 13 46 0 1.227517 -0.000643 -5.473679 14 46 0 3.445502 0.000174 -4.120605 15 46 0 5.114819 0.020998 -2.079941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401053 0.000000 3 C 2.421052 1.408843 0.000000 4 C 2.762196 2.421291 1.406497 0.000000 5 C 2.345311 2.767800 2.424472 1.403617 0.000000 6 N 1.365030 2.421940 2.812930 2.416815 1.359073 7 H 3.412552 2.173918 1.086403 2.172303 3.415779 8 H 1.085844 2.173684 3.417665 3.847275 3.308748 9 H 2.154794 1.085377 2.180940 3.418175 3.852424 10 H 3.846886 3.418250 2.178300 1.085446 2.154953 11 H 3.320153 3.865037 3.433417 2.189581 1.098082 12 Pd 2.985072 4.333020 4.910348 4.393948 3.069554 13 Pd 5.458044 6.840171 7.453120 6.845474 5.462901 14 Pd 5.191431 6.346069 6.458709 5.447310 4.083423 15 Pd 5.355523 6.030954 5.555518 4.218115 3.268952 6 7 8 9 10 6 N 0.000000 7 H 3.899332 0.000000 8 H 2.088488 4.330090 0.000000 9 H 3.392052 2.528367 2.502080 0.000000 10 H 3.385548 2.525939 4.931368 4.339031 0.000000 11 H 2.091685 4.345260 4.175653 4.949032 2.512858 12 Pd 2.099311 5.996525 2.953025 5.131000 5.223063 13 Pd 4.640219 8.539521 5.173336 7.557094 7.565721 14 Pd 3.927171 7.489925 5.437421 7.308943 5.867415 15 Pd 4.017069 6.385613 6.060687 7.112480 4.158359 11 12 13 14 15 11 H 0.000000 12 Pd 3.105860 0.000000 13 Pd 5.180778 2.545779 0.000000 14 Pd 3.356955 2.578288 2.598128 0.000000 15 Pd 2.172316 4.045742 5.160333 2.636543 0.000000 Symmetry turned off by external request. Stoichiometry C5H5NPd4 Framework group C1[X(C5H5NPd4)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 0.3739119 0.2543058 0.1513624 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.40061 -10.26926 -10.26348 -10.24832 -10.24153 Alpha occ. eigenvalues -- -10.23945 -3.30730 -3.28804 -3.27572 -3.25132 Alpha occ. eigenvalues -- -2.04440 -2.03040 -2.02278 -2.01179 -2.00802 Alpha occ. eigenvalues -- -2.00770 -1.99911 -1.99120 -1.98406 -1.98015 Alpha occ. eigenvalues -- -1.97564 -1.97120 -0.99280 -0.84235 -0.80332 Alpha occ. eigenvalues -- -0.67193 -0.66618 -0.56851 -0.52130 -0.50604 Alpha occ. eigenvalues -- -0.47118 -0.45511 -0.43888 -0.40422 -0.36276 Alpha occ. eigenvalues -- -0.33205 -0.30100 -0.29815 -0.26850 -0.26051 Alpha occ. eigenvalues -- -0.25369 -0.23858 -0.23801 -0.23737 -0.22838 Alpha occ. eigenvalues -- -0.21301 -0.20844 -0.20716 -0.20203 -0.20118 Alpha occ. eigenvalues -- -0.19774 -0.19703 -0.19566 -0.19256 -0.18528 Alpha occ. eigenvalues -- -0.18099 -0.17246 Alpha virt. eigenvalues -- -0.11484 -0.10234 -0.07088 -0.05030 -0.04161 Alpha virt. eigenvalues -- -0.02617 -0.01292 0.00505 0.01839 0.02151 Alpha virt. eigenvalues -- 0.02414 0.04659 0.05053 0.05812 0.06528 Alpha virt. eigenvalues -- 0.06992 0.07244 0.08849 0.09078 0.10228 Alpha virt. eigenvalues -- 0.11747 0.11769 0.13221 0.13531 0.14584 Alpha virt. eigenvalues -- 0.14680 0.15415 0.16856 0.18418 0.19062 Alpha virt. eigenvalues -- 0.20265 0.22794 0.23253 0.23660 0.24930 Alpha virt. eigenvalues -- 0.27107 0.29147 0.29760 0.32631 0.33065 Alpha virt. eigenvalues -- 0.35041 0.35896 0.36498 0.37452 0.37812 Alpha virt. eigenvalues -- 0.39023 0.40502 0.41830 0.42624 0.43270 Alpha virt. eigenvalues -- 0.45259 0.47447 0.49538 0.53753 0.54604 Alpha virt. eigenvalues -- 0.55304 0.56417 0.56784 0.59588 0.59690 Alpha virt. eigenvalues -- 0.61841 0.62366 0.64121 0.64294 0.64828 Alpha virt. eigenvalues -- 0.68670 0.69773 0.69963 0.74495 0.74886 Alpha virt. eigenvalues -- 0.77588 0.78726 0.82473 0.82594 0.86839 Alpha virt. eigenvalues -- 0.87213 0.87915 0.91163 0.95442 1.03012 Alpha virt. eigenvalues -- 1.03959 1.06986 1.08966 1.10341 1.12680 Alpha virt. eigenvalues -- 1.14762 1.19987 1.34322 1.47470 1.48383 Alpha virt. eigenvalues -- 1.69054 2.95076 3.56830 3.64584 5.26157 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.260510 0.444009 -0.071252 -0.016041 -0.188974 0.401849 2 C 0.444009 5.088406 0.519677 -0.054729 -0.013341 -0.046642 3 C -0.071252 0.519677 5.019789 0.513347 -0.060882 -0.035185 4 C -0.016041 -0.054729 0.513347 5.105517 0.425401 -0.036648 5 C -0.188974 -0.013341 -0.060882 0.425401 5.263593 0.413228 6 N 0.401849 -0.046642 -0.035185 -0.036648 0.413228 6.456394 7 H 0.003705 -0.024264 0.323325 -0.022902 0.003273 -0.000133 8 H 0.331723 -0.041840 0.004768 -0.000578 0.004628 -0.027226 9 H -0.016346 0.316941 -0.017550 0.003473 0.000892 0.002984 10 H 0.000818 0.003956 -0.023587 0.320429 -0.018668 0.003521 11 H 0.006180 -0.001098 0.004241 -0.036859 0.287075 -0.023455 12 Pd -0.016912 -0.000900 -0.003686 0.004226 -0.025637 0.120075 13 Pd -0.001776 0.000326 -0.000197 -0.000028 -0.000977 -0.003124 14 Pd 0.003428 -0.000046 0.000216 -0.000007 -0.003489 0.007190 15 Pd 0.001129 0.000040 -0.000656 -0.003279 -0.024403 -0.006390 7 8 9 10 11 12 1 C 0.003705 0.331723 -0.016346 0.000818 0.006180 -0.016912 2 C -0.024264 -0.041840 0.316941 0.003956 -0.001098 -0.000900 3 C 0.323325 0.004768 -0.017550 -0.023587 0.004241 -0.003686 4 C -0.022902 -0.000578 0.003473 0.320429 -0.036859 0.004226 5 C 0.003273 0.004628 0.000892 -0.018668 0.287075 -0.025637 6 N -0.000133 -0.027226 0.002984 0.003521 -0.023455 0.120075 7 H 0.475471 -0.000069 -0.001528 -0.001390 -0.000053 0.000853 8 H -0.000069 0.477028 0.000949 0.000002 -0.000074 0.009158 9 H -0.001528 0.000949 0.470385 -0.000093 0.000001 0.001434 10 H -0.001390 0.000002 -0.000093 0.472273 0.000145 -0.000979 11 H -0.000053 -0.000074 0.000001 0.000145 0.463957 -0.000536 12 Pd 0.000853 0.009158 0.001434 -0.000979 -0.000536 17.620643 13 Pd 0.000018 -0.001597 -0.000002 0.000011 0.001076 0.161602 14 Pd -0.000153 0.000539 0.000124 0.000284 -0.003986 0.119837 15 Pd -0.000002 0.000202 -0.000173 0.004001 0.078664 0.012240 13 14 15 1 C -0.001776 0.003428 0.001129 2 C 0.000326 -0.000046 0.000040 3 C -0.000197 0.000216 -0.000656 4 C -0.000028 -0.000007 -0.003279 5 C -0.000977 -0.003489 -0.024403 6 N -0.003124 0.007190 -0.006390 7 H 0.000018 -0.000153 -0.000002 8 H -0.001597 0.000539 0.000202 9 H -0.000002 0.000124 -0.000173 10 H 0.000011 0.000284 0.004001 11 H 0.001076 -0.003986 0.078664 12 Pd 0.161602 0.119837 0.012240 13 Pd 17.771776 0.092029 0.029095 14 Pd 0.092029 17.727526 0.102052 15 Pd 0.029095 0.102052 17.906646 Mulliken atomic charges: 1 1 C -0.142050 2 C -0.190495 3 C -0.172366 4 C -0.201319 5 C -0.061717 6 N -0.226438 7 H 0.243850 8 H 0.242387 9 H 0.238510 10 H 0.239276 11 H 0.224722 12 Pd -0.001419 13 Pd -0.048232 14 Pd -0.045544 15 Pd -0.099165 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.100338 2 C 0.048015 3 C 0.071483 4 C 0.037957 5 C 0.163005 6 N -0.226438 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Pd -0.001419 13 Pd -0.048232 14 Pd -0.045544 15 Pd -0.099165 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 7406.9125 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3857 Y= -0.0012 Z= 6.0600 Tot= 6.2164 Quadrupole moment (field-independent basis, Debye-Ang): XX= -107.0842 YY= -120.2095 ZZ= -121.2714 XY= 0.0129 XZ= 13.4452 YZ= 0.0207 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.1042 YY= -4.0211 ZZ= -5.0830 XY= 0.0129 XZ= 13.4452 YZ= 0.0207 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -728.1809 YYY= -1.1724 ZZZ= 846.9111 XYY= -271.1441 XXY= -0.2550 XXZ= 289.4372 XZZ= -292.7753 YZZ= -0.4649 YYZ= 279.6883 XYZ= 0.0267 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5145.3990 YYYY= -153.6323 ZZZZ= -7447.9221 XXXY= -5.0833 XXXZ= 1972.5683 YYYX= -6.1542 YYYZ= 2.1789 ZZZX= 2155.3630 ZZZY= 2.6524 XXYY= -969.8807 XXZZ= -2190.6364 YYZZ= -1348.4479 XXYZ= 0.6885 YYXZ= 688.0837 ZZXY= -2.2078 N-N= 8.985776663423D+02 E-N=-3.458630696631D+03 KE= 4.319669540733D+02 Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 N,1,B5,2,A4,3,D3,0 H,3,B6,2,A5,1,D4,0 H,1,B7,6,A6,5,D5,0 H,2,B8,1,A7,6,D6,0 H,4,B9,3,A8,2,D7,0 H,5,B10,4,A9,3,D8,0 Pd,6,B11,1,A10,2,D9,0 Pd,6,B12,1,A11,2,D10,0 Pd,6,B13,1,A12,2,D11,0 Pd,6,B14,1,A13,2,D12,0 Variables: B1=1.40105285 B2=1.40884306 B3=1.40649729 B4=1.4036167 B5=1.36503009 B6=1.08640325 B7=1.08584382 B8=1.08537671 B9=1.08544572 B10=1.09808213 B11=2.09931056 B12=4.64021918 B13=3.92717136 B14=4.01706892 A1=118.99681032 A2=118.64100571 A3=119.25719923 A4=122.22311487 A5=120.65570979 A6=116.42879304 A7=119.59788333 A8=121.35023366 A9=121.66802404 A10=117.43071075 A11=120.32047787 A12=154.35125964 A13=166.90089477 D1=-0.00038789 D2=0.00142956 D3=-0.00446601 D4=179.99949174 D5=-179.99273811 D6=179.99506208 D7=-179.99889893 D8=179.98653053 D9=-179.96613725 D10=-179.96461139 D11=-179.93150132 D12=-1.3431084 1\1\GINC-M17\FOpt\RB3LYP\LANL2DZ\C5H5N1Pd4\VNAMENSKIY\20-Jan-2008\0\\# B3LYP/LANL2DZ OPT geom=connectivity nosymm Freq=Raman\\Title Card Req uired\\0,1\C,0.1279018209,-0.000385972,-0.1275503973\C,0.1020347747,0. 0003891426,1.273263431\C,1.3214555983,0.0009635766,1.9788492078\C,2.52 31948227,0.0007282602,1.2480568932\C,2.473056257,-0.0000367588,-0.1546 638123\N,1.2959286832,-0.0005143967,-0.8339641409\H,1.3328513574,0.001 5776717,3.0651925158\H,-0.7888456876,-0.0009042717,-0.7094700963\H,-0. 851451091,0.0005429223,1.7918261408\H,3.4873451986,0.0011313196,1.7466 612559\H,3.3864493251,-0.0000251321,-0.7641697341\Pd,1.1591932382,-0.0 006121761,-2.9288169392\Pd,1.2275172125,-0.0006427191,-5.4736789919\Pd ,3.4455022601,0.0001739371,-4.1206049525\Pd,5.1148187607,0.0209983756, -2.0799410687\\Version=IA32L-G03RevD.01\HF=-755.2278725\RMSD=6.300e-09 \RMSF=2.340e-05\Thermal=0.\Dipole=-0.5451932,-0.0004563,2.384179\PG=C0 1 [X(C5H5N1Pd4)]\\@ I DO NOT KNOW WHAT I MAY APPEAR TO THE WORLD; BUT TO MYSELF I SEEM TO HAVE BEEN ONLY LIKE A BOY PLAYING ON THE SEASHORE, AND DIVERTING MYSELF IN NOW AND THEN FINDING A SMOOTHER PEBBLE OR A PRETTIER SHELL THAN ORDINARY, WHILST THE GREAT OCEAN OF TRUTH LAY ALL UNDISCOVERED BEFORE ME. -- NEWTON (1642-1726) Job cpu time: 0 days 9 hours 32 minutes 59.0 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 03 at Sun Jan 20 08:45:42 2008. Link1: Proceeding to internal job step number 2. ----------------------------------------------------------------- #N Geom=AllCheck Guess=Read SCRF=Check GenChk RB3LYP/LANL2DZ Freq ----------------------------------------------------------------- 1/10=4,29=7,30=1,38=1121,40=1,46=1/1,3,6; 2/15=1,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,70=2,71=2,74=-5/1,2,3; 4/5=1,7=1,69=2/1; 5/5=2,38=6/2; 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; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,25=1,30=1/1,2,3,16; 1/38=1120,46=1/6(3); 7/8=1,25=1,30=1,44=-1/16; 1/10=4,30=1,38=1120,46=1/3; 99//99; 3/5=6,6=3,11=2,14=-3,16=1,25=1,30=1,70=5,71=2,74=-5/1,2,3; 4/5=5,7=1,16=3,69=2/1; 5/5=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=101,13=10,31=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1,30=1/16; 1/38=1120,46=1/6(-8); 7/8=1,25=1,30=1,44=-1/16; 1/10=4,30=1,38=1120,46=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: pyridine4Pd.chk Charge = 0 Multiplicity = 1 C,0,0.1279018209,-0.000385972,-0.1275503973 C,0,0.1020347747,0.0003891426,1.273263431 C,0,1.3214555983,0.0009635766,1.9788492078 C,0,2.5231948227,0.0007282602,1.2480568932 C,0,2.473056257,-0.0000367588,-0.1546638123 N,0,1.2959286832,-0.0005143967,-0.8339641409 H,0,1.3328513574,0.0015776717,3.0651925158 H,0,-0.7888456876,-0.0009042717,-0.7094700963 H,0,-0.851451091,0.0005429223,1.7918261408 H,0,3.4873451986,0.0011313196,1.7466612559 H,0,3.3864493251,-0.0000251321,-0.7641697341 Pd,0,1.1591932382,-0.0006121761,-2.9288169392 Pd,0,1.2275172125,-0.0006427191,-5.4736789919 Pd,0,3.4455022601,0.0001739371,-4.1206049525 Pd,0,5.1148187607,0.0209983756,-2.0799410687 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4011 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.365 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0858 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4088 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0854 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4065 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0864 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4036 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0854 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3591 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0981 calculate D2E/DX2 analytically ! ! R12 R(6,12) 2.0993 calculate D2E/DX2 analytically ! ! R13 R(6,13) 4.6402 calculate D2E/DX2 analytically ! ! R14 R(6,14) 3.9272 calculate D2E/DX2 analytically ! ! R15 R(6,15) 4.0171 calculate D2E/DX2 analytically ! ! R16 R(12,13) 2.5458 calculate D2E/DX2 analytically ! ! R17 R(12,14) 2.5783 calculate D2E/DX2 analytically ! ! R18 R(13,14) 2.5981 calculate D2E/DX2 analytically ! ! R19 R(14,15) 2.6365 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 122.2231 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.3481 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 116.4288 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.9968 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.5979 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 121.4053 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.641 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 120.6557 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 120.7033 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.2572 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.3502 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 119.3926 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 122.0356 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 121.668 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 116.2964 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 118.8463 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 117.4307 calculate D2E/DX2 analytically ! ! A18 A(1,6,13) 120.3205 calculate D2E/DX2 analytically ! ! A19 A(1,6,14) 154.3513 calculate D2E/DX2 analytically ! ! A20 A(1,6,15) 166.9009 calculate D2E/DX2 analytically ! ! A21 A(5,6,12) 123.723 calculate D2E/DX2 analytically ! ! A22 A(5,6,13) 120.8333 calculate D2E/DX2 analytically ! ! A23 A(5,6,14) 86.8025 calculate D2E/DX2 analytically ! ! A24 A(5,6,15) 48.0589 calculate D2E/DX2 analytically ! ! A25 A(12,6,15) 75.665 calculate D2E/DX2 analytically ! ! A26 A(13,6,15) 72.7752 calculate D2E/DX2 analytically ! ! A27 A(12,14,15) 101.7521 calculate D2E/DX2 analytically ! ! A28 L(13,14,15,-2,-1) 199.3308 calculate D2E/DX2 analytically ! ! A29 L(13,14,15,-3,-2) 179.3064 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0045 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.9951 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.9964 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.004 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0081 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -179.9661 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,13) -179.9646 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,14) -179.9315 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,15) -1.3431 calculate D2E/DX2 analytically ! ! D10 D(8,1,6,5) -179.9927 calculate D2E/DX2 analytically ! ! D11 D(8,1,6,12) 0.033 calculate D2E/DX2 analytically ! ! D12 D(8,1,6,13) 0.0345 calculate D2E/DX2 analytically ! ! D13 D(8,1,6,14) 0.0676 calculate D2E/DX2 analytically ! ! D14 D(8,1,6,15) 178.656 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) -0.0004 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,7) 179.9995 calculate D2E/DX2 analytically ! ! D17 D(9,2,3,4) -179.9999 calculate D2E/DX2 analytically ! ! D18 D(9,2,3,7) 0.0 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) 0.0014 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,10) -179.9989 calculate D2E/DX2 analytically ! ! D21 D(7,3,4,5) -179.9985 calculate D2E/DX2 analytically ! ! D22 D(7,3,4,10) 0.0012 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.0023 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,11) 179.9865 calculate D2E/DX2 analytically ! ! D25 D(10,4,5,6) -179.9974 calculate D2E/DX2 analytically ! ! D26 D(10,4,5,11) -0.0131 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,1) -0.007 calculate D2E/DX2 analytically ! ! D28 D(4,5,6,12) 179.9655 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,13) 179.9656 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,14) 179.9668 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,15) 179.5813 calculate D2E/DX2 analytically ! ! D32 D(11,5,6,1) -179.992 calculate D2E/DX2 analytically ! ! D33 D(11,5,6,12) -0.0195 calculate D2E/DX2 analytically ! ! D34 D(11,5,6,13) -0.0194 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,14) -0.0182 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,15) -0.4037 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.127902 -0.000386 -0.127550 2 6 0 0.102035 0.000389 1.273263 3 6 0 1.321456 0.000964 1.978849 4 6 0 2.523195 0.000728 1.248057 5 6 0 2.473056 -0.000037 -0.154664 6 7 0 1.295929 -0.000514 -0.833964 7 1 0 1.332851 0.001578 3.065193 8 1 0 -0.788846 -0.000904 -0.709470 9 1 0 -0.851451 0.000543 1.791826 10 1 0 3.487345 0.001131 1.746661 11 1 0 3.386449 -0.000025 -0.764170 12 46 0 1.159193 -0.000612 -2.928817 13 46 0 1.227517 -0.000643 -5.473679 14 46 0 3.445502 0.000174 -4.120605 15 46 0 5.114819 0.020998 -2.079941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401053 0.000000 3 C 2.421052 1.408843 0.000000 4 C 2.762196 2.421291 1.406497 0.000000 5 C 2.345311 2.767800 2.424472 1.403617 0.000000 6 N 1.365030 2.421940 2.812930 2.416815 1.359073 7 H 3.412552 2.173918 1.086403 2.172303 3.415779 8 H 1.085844 2.173684 3.417665 3.847275 3.308748 9 H 2.154794 1.085377 2.180940 3.418175 3.852424 10 H 3.846886 3.418250 2.178300 1.085446 2.154953 11 H 3.320153 3.865037 3.433417 2.189581 1.098082 12 Pd 2.985072 4.333020 4.910348 4.393948 3.069554 13 Pd 5.458044 6.840171 7.453120 6.845474 5.462901 14 Pd 5.191431 6.346069 6.458709 5.447310 4.083423 15 Pd 5.355523 6.030954 5.555518 4.218115 3.268952 6 7 8 9 10 6 N 0.000000 7 H 3.899332 0.000000 8 H 2.088488 4.330090 0.000000 9 H 3.392052 2.528367 2.502080 0.000000 10 H 3.385548 2.525939 4.931368 4.339031 0.000000 11 H 2.091685 4.345260 4.175653 4.949032 2.512858 12 Pd 2.099311 5.996525 2.953025 5.131000 5.223063 13 Pd 4.640219 8.539521 5.173336 7.557094 7.565721 14 Pd 3.927171 7.489925 5.437421 7.308943 5.867415 15 Pd 4.017069 6.385613 6.060687 7.112480 4.158359 11 12 13 14 15 11 H 0.000000 12 Pd 3.105860 0.000000 13 Pd 5.180778 2.545779 0.000000 14 Pd 3.356955 2.578288 2.598128 0.000000 15 Pd 2.172316 4.045742 5.160333 2.636543 0.000000 Symmetry turned off by external request. Stoichiometry C5H5NPd4 Framework group C1[X(C5H5NPd4)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 0.3739119 0.2543058 0.1513624 Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 152 basis functions, 370 primitive gaussians, 160 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 898.5776663423 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2586 LenP2D= 12117. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 152 RedAO= T NBF= 152 NBsUse= 152 1.00D-06 NBFU= 152 Defaulting to unpruned grid for atomic number 46. Initial guess read from the checkpoint file: pyridine4Pd.chk 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. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. SCF Done: E(RB+HF-LYP) = -755.227872503 A.U. after 1 cycles Convg = 0.2579D-08 -V/T = 2.7483 S**2 = 0.0000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 57 NBE= 57 NFC= 0 NFV= 0 NROrb= 152 NOA= 57 NOB= 57 NVA= 95 NVB= 95 **** Warning!!: The smallest alpha delta epsilon is 0.57618432D-01 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2586 LenP2D= 12117. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes doing MaxLOS=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. DoAtom=TTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 46. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 48 IRICut= 48 DoRegI=T DoRafI=T ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 48 degrees of freedom in the 1st order CPHF. 47 vectors were produced by pass 0. AX will form 47 AO Fock derivatives at one time. 45 vectors were produced by pass 1. 45 vectors were produced by pass 2. 45 vectors were produced by pass 3. 45 vectors were produced by pass 4. 45 vectors were produced by pass 5. 38 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= 4.11D-15 Conv= 1.00D-12. Inverted reduced A of dimension 322 with in-core refinement. Isotropic polarizability for W= 0.000000 239.22 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.40061 -10.26926 -10.26348 -10.24832 -10.24153 Alpha occ. eigenvalues -- -10.23945 -3.30730 -3.28804 -3.27572 -3.25132 Alpha occ. eigenvalues -- -2.04440 -2.03040 -2.02278 -2.01179 -2.00802 Alpha occ. eigenvalues -- -2.00770 -1.99911 -1.99120 -1.98406 -1.98015 Alpha occ. eigenvalues -- -1.97564 -1.97120 -0.99280 -0.84235 -0.80332 Alpha occ. eigenvalues -- -0.67193 -0.66618 -0.56851 -0.52130 -0.50604 Alpha occ. eigenvalues -- -0.47118 -0.45511 -0.43888 -0.40422 -0.36276 Alpha occ. eigenvalues -- -0.33205 -0.30100 -0.29815 -0.26850 -0.26051 Alpha occ. eigenvalues -- -0.25369 -0.23858 -0.23801 -0.23737 -0.22838 Alpha occ. eigenvalues -- -0.21301 -0.20844 -0.20716 -0.20203 -0.20118 Alpha occ. eigenvalues -- -0.19774 -0.19703 -0.19566 -0.19256 -0.18528 Alpha occ. eigenvalues -- -0.18099 -0.17246 Alpha virt. eigenvalues -- -0.11484 -0.10234 -0.07088 -0.05030 -0.04161 Alpha virt. eigenvalues -- -0.02617 -0.01292 0.00505 0.01839 0.02151 Alpha virt. eigenvalues -- 0.02414 0.04659 0.05053 0.05812 0.06528 Alpha virt. eigenvalues -- 0.06992 0.07244 0.08849 0.09078 0.10228 Alpha virt. eigenvalues -- 0.11747 0.11769 0.13221 0.13531 0.14584 Alpha virt. eigenvalues -- 0.14680 0.15415 0.16856 0.18418 0.19062 Alpha virt. eigenvalues -- 0.20265 0.22794 0.23253 0.23660 0.24930 Alpha virt. eigenvalues -- 0.27107 0.29147 0.29760 0.32631 0.33065 Alpha virt. eigenvalues -- 0.35041 0.35896 0.36498 0.37452 0.37812 Alpha virt. eigenvalues -- 0.39023 0.40502 0.41830 0.42624 0.43270 Alpha virt. eigenvalues -- 0.45259 0.47447 0.49538 0.53753 0.54604 Alpha virt. eigenvalues -- 0.55304 0.56417 0.56784 0.59588 0.59690 Alpha virt. eigenvalues -- 0.61841 0.62366 0.64121 0.64294 0.64828 Alpha virt. eigenvalues -- 0.68670 0.69773 0.69963 0.74495 0.74886 Alpha virt. eigenvalues -- 0.77588 0.78726 0.82473 0.82594 0.86839 Alpha virt. eigenvalues -- 0.87213 0.87915 0.91163 0.95442 1.03012 Alpha virt. eigenvalues -- 1.03959 1.06986 1.08966 1.10341 1.12680 Alpha virt. eigenvalues -- 1.14762 1.19987 1.34322 1.47470 1.48383 Alpha virt. eigenvalues -- 1.69054 2.95076 3.56830 3.64584 5.26157 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.260510 0.444009 -0.071252 -0.016041 -0.188974 0.401849 2 C 0.444009 5.088406 0.519677 -0.054729 -0.013341 -0.046642 3 C -0.071252 0.519677 5.019789 0.513347 -0.060882 -0.035185 4 C -0.016041 -0.054729 0.513347 5.105517 0.425401 -0.036648 5 C -0.188974 -0.013341 -0.060882 0.425401 5.263592 0.413228 6 N 0.401849 -0.046642 -0.035185 -0.036648 0.413228 6.456394 7 H 0.003705 -0.024264 0.323325 -0.022902 0.003273 -0.000133 8 H 0.331723 -0.041840 0.004768 -0.000578 0.004628 -0.027226 9 H -0.016346 0.316941 -0.017550 0.003473 0.000892 0.002984 10 H 0.000818 0.003956 -0.023587 0.320429 -0.018668 0.003521 11 H 0.006180 -0.001098 0.004241 -0.036859 0.287075 -0.023455 12 Pd -0.016912 -0.000900 -0.003686 0.004226 -0.025637 0.120075 13 Pd -0.001776 0.000326 -0.000197 -0.000028 -0.000977 -0.003124 14 Pd 0.003428 -0.000046 0.000216 -0.000007 -0.003489 0.007190 15 Pd 0.001129 0.000040 -0.000656 -0.003279 -0.024403 -0.006390 7 8 9 10 11 12 1 C 0.003705 0.331723 -0.016346 0.000818 0.006180 -0.016912 2 C -0.024264 -0.041840 0.316941 0.003956 -0.001098 -0.000900 3 C 0.323325 0.004768 -0.017550 -0.023587 0.004241 -0.003686 4 C -0.022902 -0.000578 0.003473 0.320429 -0.036859 0.004226 5 C 0.003273 0.004628 0.000892 -0.018668 0.287075 -0.025637 6 N -0.000133 -0.027226 0.002984 0.003521 -0.023455 0.120075 7 H 0.475471 -0.000069 -0.001528 -0.001390 -0.000053 0.000853 8 H -0.000069 0.477028 0.000949 0.000002 -0.000074 0.009158 9 H -0.001528 0.000949 0.470385 -0.000093 0.000001 0.001434 10 H -0.001390 0.000002 -0.000093 0.472273 0.000145 -0.000979 11 H -0.000053 -0.000074 0.000001 0.000145 0.463957 -0.000536 12 Pd 0.000853 0.009158 0.001434 -0.000979 -0.000536 17.620643 13 Pd 0.000018 -0.001597 -0.000002 0.000011 0.001076 0.161602 14 Pd -0.000153 0.000539 0.000124 0.000284 -0.003986 0.119837 15 Pd -0.000002 0.000202 -0.000173 0.004001 0.078664 0.012240 13 14 15 1 C -0.001776 0.003428 0.001129 2 C 0.000326 -0.000046 0.000040 3 C -0.000197 0.000216 -0.000656 4 C -0.000028 -0.000007 -0.003279 5 C -0.000977 -0.003489 -0.024403 6 N -0.003124 0.007190 -0.006390 7 H 0.000018 -0.000153 -0.000002 8 H -0.001597 0.000539 0.000202 9 H -0.000002 0.000124 -0.000173 10 H 0.000011 0.000284 0.004001 11 H 0.001076 -0.003986 0.078664 12 Pd 0.161602 0.119837 0.012240 13 Pd 17.771776 0.092029 0.029095 14 Pd 0.092029 17.727526 0.102052 15 Pd 0.029095 0.102052 17.906646 Mulliken atomic charges: 1 1 C -0.142050 2 C -0.190495 3 C -0.172366 4 C -0.201319 5 C -0.061717 6 N -0.226438 7 H 0.243850 8 H 0.242387 9 H 0.238510 10 H 0.239276 11 H 0.224722 12 Pd -0.001419 13 Pd -0.048232 14 Pd -0.045544 15 Pd -0.099165 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.100337 2 C 0.048015 3 C 0.071483 4 C 0.037957 5 C 0.163006 6 N -0.226438 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Pd -0.001419 13 Pd -0.048232 14 Pd -0.045544 15 Pd -0.099165 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.007513 2 C -0.048320 3 C 0.006725 4 C -0.054899 5 C -0.016543 6 N -0.010931 7 H 0.050784 8 H 0.072110 9 H 0.052934 10 H 0.062936 11 H 0.077558 12 Pd -0.128757 13 Pd 0.017847 14 Pd -0.085974 15 Pd -0.002983 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.079623 2 C 0.004614 3 C 0.057509 4 C 0.008037 5 C 0.061014 6 N -0.010931 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Pd -0.128757 13 Pd 0.017847 14 Pd -0.085974 15 Pd -0.002983 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 7406.9125 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3857 Y= -0.0012 Z= 6.0600 Tot= 6.2164 Quadrupole moment (field-independent basis, Debye-Ang): XX= -107.0841 YY= -120.2095 ZZ= -121.2714 XY= 0.0129 XZ= 13.4452 YZ= 0.0207 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.1042 YY= -4.0211 ZZ= -5.0830 XY= 0.0129 XZ= 13.4452 YZ= 0.0207 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -728.1809 YYY= -1.1724 ZZZ= 846.9111 XYY= -271.1441 XXY= -0.2550 XXZ= 289.4372 XZZ= -292.7753 YZZ= -0.4649 YYZ= 279.6883 XYZ= 0.0267 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5145.3989 YYYY= -153.6323 ZZZZ= -7447.9222 XXXY= -5.0833 XXXZ= 1972.5682 YYYX= -6.1542 YYYZ= 2.1789 ZZZX= 2155.3630 ZZZY= 2.6524 XXYY= -969.8807 XXZZ= -2190.6364 YYZZ= -1348.4478 XXYZ= 0.6885 YYXZ= 688.0836 ZZXY= -2.2079 N-N= 8.985776663423D+02 E-N=-3.458630697503D+03 KE= 4.319669544135D+02 Exact polarizability: 273.806 0.582 123.376 26.299 0.310 320.479 Approx polarizability: 811.805 2.195 199.215 224.862 1.620 680.208 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2629 LenP2D= 16624. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012444 -0.000001820 -0.000011263 2 6 -0.000000714 -0.000002949 0.000015900 3 6 -0.000026287 -0.000001047 -0.000001400 4 6 0.000012819 -0.000000197 -0.000032828 5 6 0.000048011 0.000000454 0.000081915 6 7 -0.000011822 0.000004352 -0.000053749 7 1 0.000001042 -0.000000850 -0.000001454 8 1 -0.000007257 0.000003211 0.000004475 9 1 -0.000002313 -0.000000187 -0.000003294 10 1 -0.000003193 -0.000001085 0.000003090 11 1 0.000003270 -0.000000802 -0.000006369 12 46 0.000006689 -0.000000667 -0.000049503 13 46 0.000030290 0.000018134 0.000031125 14 46 -0.000049875 -0.000038441 0.000024306 15 46 -0.000013104 0.000021895 -0.000000951 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081915 RMS 0.000023400 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 D2Numr ... symmetry will not be used. Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of 0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 152 basis functions, 370 primitive gaussians, 160 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 898.5776663423 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2586 LenP2D= 12117. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 152 RedAO= T NBF= 152 NBsUse= 152 1.00D-06 NBFU= 152 Defaulting to unpruned grid for atomic number 46. The nuclear repulsion energy is now 899.4774685411 hartrees. Initial guess read from the read-write file: 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. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. EnCoef did 5 forward-backward iterations SCF Done: E(RB+HF-LYP) = -755.229393419 A.U. after 17 cycles Convg = 0.8632D-08 -V/T = 2.7483 S**2 = 0.0000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 57 NBE= 57 NFC= 0 NFV= 0 NROrb= 152 NOA= 57 NOB= 57 NVA= 95 NVB= 95 **** Warning!!: The smallest alpha delta epsilon is 0.58208669D-01 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2586 LenP2D= 12117. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes doing MaxLOS=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Defaulting to unpruned grid for atomic number 46. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 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. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. 3 vectors were produced by pass 14. 3 vectors were produced by pass 15. 3 vectors were produced by pass 16. 2 vectors were produced by pass 17. 2 vectors were produced by pass 18. 1 vectors were produced by pass 19. 1 vectors were produced by pass 20. Inv2: IOpt= 1 Iter= 1 AM= 1.02D-15 Conv= 1.00D-12. Inverted reduced A of dimension 57 with in-core refinement. Isotropic polarizability for W= 0.000000 239.96 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.40719 -10.27454 -10.27033 -10.25434 -10.24646 Alpha occ. eigenvalues -- -10.24621 -3.31624 -3.29670 -3.28484 -3.26067 Alpha occ. eigenvalues -- -2.05350 -2.03937 -2.03138 -2.02055 -2.01688 Alpha occ. eigenvalues -- -2.01679 -2.00818 -1.99981 -1.99337 -1.98939 Alpha occ. eigenvalues -- -1.98498 -1.98052 -0.99909 -0.84835 -0.80928 Alpha occ. eigenvalues -- -0.67796 -0.67208 -0.57443 -0.52729 -0.51180 Alpha occ. eigenvalues -- -0.47700 -0.46140 -0.44507 -0.41006 -0.36962 Alpha occ. eigenvalues -- -0.33824 -0.30713 -0.30687 -0.27738 -0.26941 Alpha occ. eigenvalues -- -0.26239 -0.24734 -0.24692 -0.24630 -0.23738 Alpha occ. eigenvalues -- -0.22217 -0.21776 -0.21642 -0.21116 -0.21025 Alpha occ. eigenvalues -- -0.20684 -0.20599 -0.20478 -0.20167 -0.19419 Alpha occ. eigenvalues -- -0.19006 -0.18180 Alpha virt. eigenvalues -- -0.12360 -0.11324 -0.07706 -0.05621 -0.05214 Alpha virt. eigenvalues -- -0.03458 -0.02310 -0.00557 0.00598 0.01029 Alpha virt. eigenvalues -- 0.01762 0.04001 0.04106 0.04943 0.05588 Alpha virt. eigenvalues -- 0.05989 0.06444 0.08175 0.08465 0.09111 Alpha virt. eigenvalues -- 0.10702 0.11038 0.12378 0.12660 0.13636 Alpha virt. eigenvalues -- 0.13994 0.14814 0.16180 0.17713 0.18465 Alpha virt. eigenvalues -- 0.19290 0.22216 0.22504 0.22908 0.24328 Alpha virt. eigenvalues -- 0.26557 0.28578 0.28957 0.31902 0.32477 Alpha virt. eigenvalues -- 0.34448 0.35195 0.35875 0.36704 0.37065 Alpha virt. eigenvalues -- 0.38421 0.39768 0.41218 0.42043 0.42511 Alpha virt. eigenvalues -- 0.44619 0.46711 0.48817 0.52818 0.54007 Alpha virt. eigenvalues -- 0.54424 0.55665 0.55939 0.58754 0.58942 Alpha virt. eigenvalues -- 0.61206 0.61588 0.63305 0.63369 0.64087 Alpha virt. eigenvalues -- 0.67982 0.69077 0.69197 0.73616 0.74026 Alpha virt. eigenvalues -- 0.76738 0.77812 0.81626 0.81803 0.85951 Alpha virt. eigenvalues -- 0.86470 0.87124 0.90257 0.94464 1.02362 Alpha virt. eigenvalues -- 1.03348 1.06294 1.08395 1.09808 1.11879 Alpha virt. eigenvalues -- 1.14422 1.19458 1.33781 1.46888 1.47575 Alpha virt. eigenvalues -- 1.68422 2.94125 3.55768 3.63626 5.25362 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.253183 0.446500 -0.070411 -0.016382 -0.187432 0.400454 2 C 0.446500 5.077020 0.520067 -0.054478 -0.013332 -0.046041 3 C -0.070411 0.520067 5.018961 0.512687 -0.061120 -0.035259 4 C -0.016382 -0.054478 0.512687 5.110850 0.426533 -0.037028 5 C -0.187432 -0.013332 -0.061120 0.426533 5.261549 0.413418 6 N 0.400454 -0.046041 -0.035259 -0.037028 0.413418 6.458509 7 H 0.003773 -0.023245 0.323437 -0.023999 0.003218 -0.000129 8 H 0.332675 -0.040239 0.004826 -0.000519 0.004437 -0.027497 9 H -0.016211 0.318951 -0.018121 0.003424 0.000898 0.002932 10 H 0.000783 0.003951 -0.023487 0.319213 -0.018919 0.003564 11 H 0.006233 -0.001117 0.004206 -0.037347 0.288034 -0.023312 12 Pd -0.016492 -0.000946 -0.003801 0.004479 -0.026645 0.120601 13 Pd -0.001714 0.000295 -0.000199 -0.000033 -0.001232 -0.003199 14 Pd 0.003356 -0.000060 0.000191 0.000024 -0.003583 0.007665 15 Pd 0.001122 0.000033 -0.000617 -0.003728 -0.023915 -0.006239 7 8 9 10 11 12 1 C 0.003773 0.332675 -0.016211 0.000783 0.006233 -0.016492 2 C -0.023245 -0.040239 0.318951 0.003951 -0.001117 -0.000946 3 C 0.323437 0.004826 -0.018121 -0.023487 0.004206 -0.003801 4 C -0.023999 -0.000519 0.003424 0.319213 -0.037347 0.004479 5 C 0.003218 0.004437 0.000898 -0.018919 0.288034 -0.026645 6 N -0.000129 -0.027497 0.002932 0.003564 -0.023312 0.120601 7 H 0.474984 -0.000067 -0.001569 -0.001363 -0.000054 0.000881 8 H -0.000067 0.470090 0.000784 0.000003 -0.000075 0.008526 9 H -0.001569 0.000784 0.461747 -0.000093 0.000001 0.001384 10 H -0.001363 0.000003 -0.000093 0.479233 0.000189 -0.000990 11 H -0.000054 -0.000075 0.000001 0.000189 0.464271 -0.000304 12 Pd 0.000881 0.008526 0.001384 -0.000990 -0.000304 17.609607 13 Pd 0.000018 -0.001506 0.000001 0.000014 0.001129 0.160759 14 Pd -0.000152 0.000454 0.000122 0.000281 -0.003798 0.117786 15 Pd -0.000030 0.000182 -0.000175 0.004205 0.078058 0.012597 13 14 15 1 C -0.001714 0.003356 0.001122 2 C 0.000295 -0.000060 0.000033 3 C -0.000199 0.000191 -0.000617 4 C -0.000033 0.000024 -0.003728 5 C -0.001232 -0.003583 -0.023915 6 N -0.003199 0.007665 -0.006239 7 H 0.000018 -0.000152 -0.000030 8 H -0.001506 0.000454 0.000182 9 H 0.000001 0.000122 -0.000175 10 H 0.000014 0.000281 0.004205 11 H 0.001129 -0.003798 0.078058 12 Pd 0.160759 0.117786 0.012597 13 Pd 17.764272 0.088899 0.030032 14 Pd 0.088899 17.738869 0.102068 15 Pd 0.030032 0.102068 17.932547 Mulliken atomic charges: 1 1 C -0.139438 2 C -0.187358 3 C -0.171363 4 C -0.203697 5 C -0.061908 6 N -0.228439 7 H 0.244295 8 H 0.247926 9 H 0.245924 10 H 0.233414 11 H 0.223886 12 Pd 0.012557 13 Pd -0.037536 14 Pd -0.052124 15 Pd -0.126141 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.108488 2 C 0.058566 3 C 0.072932 4 C 0.029717 5 C 0.161978 6 N -0.228439 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Pd 0.012557 13 Pd -0.037536 14 Pd -0.052124 15 Pd -0.126141 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.013013 2 C -0.049094 3 C 0.014000 4 C -0.062768 5 C -0.013435 6 N -0.029377 7 H 0.051538 8 H 0.077392 9 H 0.060868 10 H 0.057613 11 H 0.074411 12 Pd -0.091637 13 Pd 0.037319 14 Pd -0.113449 15 Pd -0.026394 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.090405 2 C 0.011774 3 C 0.065538 4 C -0.005155 5 C 0.060976 6 N -0.029377 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Pd -0.091637 13 Pd 0.037319 14 Pd -0.113449 15 Pd -0.026394 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 7410.7207 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.7084 Y= -0.0040 Z= 5.9357 Tot= 6.5244 Quadrupole moment (field-independent basis, Debye-Ang): XX= -113.8426 YY= -120.2313 ZZ= -119.6133 XY= -0.0027 XZ= 16.4172 YZ= 0.0279 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.0531 YY= -2.3356 ZZ= -1.7176 XY= -0.0027 XZ= 16.4172 YZ= 0.0279 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -766.9878 YYY= -1.1858 ZZZ= 835.9377 XYY= -272.9743 XXY= -0.3461 XXZ= 306.4486 XZZ= -304.0612 YZZ= -0.4874 YYZ= 279.4195 XYZ= 0.0637 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5370.0490 YYYY= -153.8584 ZZZZ= -7372.1155 XXXY= -5.6289 XXXZ= 2071.2110 YYYX= -6.2250 YYYZ= 2.2106 ZZZX= 2196.9906 ZZZY= 2.7354 XXYY= -979.6451 XXZZ= -2251.9540 YYZZ= -1345.5731 XXYZ= 0.9070 YYXZ= 692.5746 ZZXY= -2.3140 N-N= 8.994774685411D+02 E-N=-3.459529399963D+03 KE= 4.319676144792D+02 Exact polarizability: 277.297 0.595 124.105 25.479 0.309 318.468 Approx polarizability: 817.593 2.202 200.009 225.012 1.618 678.811 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000304191 -0.000002068 -0.000536630 2 6 -0.000066979 -0.000002771 0.000434861 3 6 -0.000173008 -0.000001193 -0.000130949 4 6 -0.000156102 -0.000000571 -0.000384566 5 6 0.000086830 -0.000000314 0.000119915 6 7 0.000427568 0.000004252 0.000290566 7 1 -0.000201901 -0.000000755 -0.000009669 8 1 -0.000095267 0.000003357 0.000219599 9 1 0.000060641 -0.000000194 -0.000140870 10 1 0.000070981 -0.000000808 0.000036891 11 1 -0.000066614 -0.000000443 -0.000023352 12 46 0.000280168 -0.000000282 0.000228651 13 46 -0.000114380 0.000020298 -0.000300648 14 46 0.000354050 -0.000040788 0.000376028 15 46 -0.000101795 0.000022281 -0.000179829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000536630 RMS 0.000197876 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 1. Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of -0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 152 basis functions, 370 primitive gaussians, 160 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 898.5776663423 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2586 LenP2D= 12117. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 152 RedAO= T NBF= 152 NBsUse= 152 1.00D-06 NBFU= 152 Defaulting to unpruned grid for atomic number 46. The nuclear repulsion energy is now 897.6778641436 hartrees. Initial guess read from the read-write file: 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. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. EnCoef did 5 forward-backward iterations SCF Done: E(RB+HF-LYP) = -755.227329739 A.U. after 17 cycles Convg = 0.7032D-08 -V/T = 2.7484 S**2 = 0.0000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 57 NBE= 57 NFC= 0 NFV= 0 NROrb= 152 NOA= 57 NOB= 57 NVA= 95 NVB= 95 **** Warning!!: The smallest alpha delta epsilon is 0.57003912D-01 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2586 LenP2D= 12117. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes doing MaxLOS=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Defaulting to unpruned grid for atomic number 46. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 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. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. 3 vectors were produced by pass 14. 3 vectors were produced by pass 15. 3 vectors were produced by pass 16. 2 vectors were produced by pass 17. 2 vectors were produced by pass 18. 1 vectors were produced by pass 19. Inv2: IOpt= 1 Iter= 1 AM= 1.01D-15 Conv= 1.00D-12. Inverted reduced A of dimension 56 with in-core refinement. Isotropic polarizability for W= 0.000000 239.33 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.39416 -10.26408 -10.25676 -10.24238 -10.23696 Alpha occ. eigenvalues -- -10.23254 -3.29864 -3.27966 -3.26684 -3.24224 Alpha occ. eigenvalues -- -2.03558 -2.02171 -2.01448 -2.00332 -1.99952 Alpha occ. eigenvalues -- -1.99875 -1.99029 -1.98286 -1.97499 -1.97120 Alpha occ. eigenvalues -- -1.96654 -1.96211 -0.98663 -0.83648 -0.79748 Alpha occ. eigenvalues -- -0.66602 -0.66037 -0.56274 -0.51544 -0.50041 Alpha occ. eigenvalues -- -0.46543 -0.44893 -0.43283 -0.39842 -0.35604 Alpha occ. eigenvalues -- -0.32600 -0.29520 -0.28944 -0.25988 -0.25186 Alpha occ. eigenvalues -- -0.24525 -0.23007 -0.22933 -0.22870 -0.21964 Alpha occ. eigenvalues -- -0.20409 -0.19934 -0.19813 -0.19316 -0.19238 Alpha occ. eigenvalues -- -0.18886 -0.18826 -0.18674 -0.18368 -0.17660 Alpha occ. eigenvalues -- -0.17216 -0.16335 Alpha virt. eigenvalues -- -0.10635 -0.09186 -0.06480 -0.04454 -0.03212 Alpha virt. eigenvalues -- -0.01861 -0.00381 0.01345 0.02725 0.03252 Alpha virt. eigenvalues -- 0.03264 0.05276 0.06016 0.06659 0.07538 Alpha virt. eigenvalues -- 0.07778 0.08209 0.09658 0.09689 0.11420 Alpha virt. eigenvalues -- 0.12415 0.12745 0.14142 0.14433 0.15298 Alpha virt. eigenvalues -- 0.15783 0.16000 0.17530 0.19108 0.19724 Alpha virt. eigenvalues -- 0.21253 0.23372 0.23914 0.24487 0.25548 Alpha virt. eigenvalues -- 0.27666 0.29691 0.30547 0.33334 0.33649 Alpha virt. eigenvalues -- 0.35624 0.36579 0.37084 0.38182 0.38595 Alpha virt. eigenvalues -- 0.39610 0.41228 0.42440 0.43215 0.44023 Alpha virt. eigenvalues -- 0.45890 0.48172 0.50256 0.54669 0.55186 Alpha virt. eigenvalues -- 0.56166 0.57158 0.57610 0.60231 0.60610 Alpha virt. eigenvalues -- 0.62449 0.63133 0.64916 0.65211 0.65574 Alpha virt. eigenvalues -- 0.69347 0.70459 0.70718 0.75342 0.75755 Alpha virt. eigenvalues -- 0.78422 0.79626 0.83300 0.83370 0.87712 Alpha virt. eigenvalues -- 0.87942 0.88692 0.92052 0.96409 1.03622 Alpha virt. eigenvalues -- 1.04577 1.07658 1.09497 1.10908 1.13476 Alpha virt. eigenvalues -- 1.15093 1.20514 1.34852 1.48047 1.49181 Alpha virt. eigenvalues -- 1.69675 2.96011 3.57881 3.65526 5.26935 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.268163 0.441389 -0.072095 -0.015696 -0.190502 0.403217 2 C 0.441389 5.100275 0.519142 -0.054978 -0.013368 -0.047230 3 C -0.072095 0.519142 5.020755 0.513935 -0.060665 -0.035110 4 C -0.015696 -0.054978 0.513935 5.100287 0.424249 -0.036275 5 C -0.190502 -0.013368 -0.060665 0.424249 5.265499 0.412990 6 N 0.403217 -0.047230 -0.035110 -0.036275 0.412990 6.454506 7 H 0.003638 -0.025291 0.323208 -0.021806 0.003327 -0.000136 8 H 0.330650 -0.043476 0.004705 -0.000638 0.004821 -0.026926 9 H -0.016469 0.314754 -0.016947 0.003518 0.000885 0.003036 10 H 0.000852 0.003960 -0.023666 0.321550 -0.018421 0.003478 11 H 0.006108 -0.001078 0.004282 -0.036337 0.286127 -0.023616 12 Pd -0.017450 -0.000861 -0.003584 0.003979 -0.024753 0.119429 13 Pd -0.001855 0.000355 -0.000195 -0.000024 -0.000693 -0.003082 14 Pd 0.003478 -0.000038 0.000245 -0.000038 -0.003326 0.006705 15 Pd 0.001121 0.000046 -0.000685 -0.002839 -0.024709 -0.006547 7 8 9 10 11 12 1 C 0.003638 0.330650 -0.016469 0.000852 0.006108 -0.017450 2 C -0.025291 -0.043476 0.314754 0.003960 -0.001078 -0.000861 3 C 0.323208 0.004705 -0.016947 -0.023666 0.004282 -0.003584 4 C -0.021806 -0.000638 0.003518 0.321550 -0.036337 0.003979 5 C 0.003327 0.004821 0.000885 -0.018421 0.286127 -0.024753 6 N -0.000136 -0.026926 0.003036 0.003478 -0.023616 0.119429 7 H 0.475922 -0.000071 -0.001486 -0.001416 -0.000053 0.000828 8 H -0.000071 0.484002 0.001121 0.000002 -0.000072 0.009840 9 H -0.001486 0.001121 0.479146 -0.000093 0.000001 0.001487 10 H -0.001416 0.000002 -0.000093 0.465376 0.000099 -0.000965 11 H -0.000053 -0.000072 0.000001 0.000099 0.463804 -0.000744 12 Pd 0.000828 0.009840 0.001487 -0.000965 -0.000744 17.632263 13 Pd 0.000018 -0.001687 -0.000005 0.000008 0.001010 0.162439 14 Pd -0.000154 0.000629 0.000127 0.000286 -0.004210 0.121642 15 Pd 0.000023 0.000219 -0.000171 0.003801 0.079208 0.011819 13 14 15 1 C -0.001855 0.003478 0.001121 2 C 0.000355 -0.000038 0.000046 3 C -0.000195 0.000245 -0.000685 4 C -0.000024 -0.000038 -0.002839 5 C -0.000693 -0.003326 -0.024709 6 N -0.003082 0.006705 -0.006547 7 H 0.000018 -0.000154 0.000023 8 H -0.001687 0.000629 0.000219 9 H -0.000005 0.000127 -0.000171 10 H 0.000008 0.000286 0.003801 11 H 0.001010 -0.004210 0.079208 12 Pd 0.162439 0.121642 0.011819 13 Pd 17.779126 0.095071 0.027835 14 Pd 0.095071 17.717574 0.102188 15 Pd 0.027835 0.102188 17.880604 Mulliken atomic charges: 1 1 C -0.144549 2 C -0.193600 3 C -0.173325 4 C -0.198888 5 C -0.061460 6 N -0.224439 7 H 0.243448 8 H 0.236882 9 H 0.231094 10 H 0.245151 11 H 0.225470 12 Pd -0.015369 13 Pd -0.058322 14 Pd -0.040180 15 Pd -0.071913 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092333 2 C 0.037494 3 C 0.070123 4 C 0.046263 5 C 0.164011 6 N -0.224439 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Pd -0.015369 13 Pd -0.058322 14 Pd -0.040180 15 Pd -0.071913 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.002136 2 C -0.047352 3 C -0.001066 4 C -0.046804 5 C -0.019287 6 N 0.006942 7 H 0.050279 8 H 0.066968 9 H 0.045136 10 H 0.068333 11 H 0.080038 12 Pd -0.163717 13 Pd -0.002841 14 Pd -0.058860 15 Pd 0.020093 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.069104 2 C -0.002216 3 C 0.049214 4 C 0.021530 5 C 0.060751 6 N 0.006942 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Pd -0.163717 13 Pd -0.002841 14 Pd -0.058860 15 Pd 0.020093 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 7403.3067 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0757 Y= 0.0017 Z= 6.1891 Tot= 6.1896 Quadrupole moment (field-independent basis, Debye-Ang): XX= -100.5619 YY= -120.2019 ZZ= -122.9513 XY= 0.0281 XZ= 10.5030 YZ= 0.0136 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 14.0098 YY= -5.6302 ZZ= -8.3796 XY= 0.0281 XZ= 10.5030 YZ= 0.0136 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -691.2059 YYY= -1.1598 ZZZ= 858.0571 XYY= -269.3859 XXY= -0.1668 XXZ= 273.1805 XZZ= -281.5278 YZZ= -0.4431 YYZ= 279.9982 XYZ= -0.0089 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4934.7965 YYYY= -153.5280 ZZZZ= -7524.8612 XXXY= -4.5620 XXXZ= 1879.5812 YYYX= -6.0884 YYYZ= 2.1489 ZZZX= 2113.5219 ZZZY= 2.5725 XXYY= -960.8169 XXZZ= -2132.2362 YYZZ= -1351.5077 XXYZ= 0.4804 YYXZ= 683.7412 ZZXY= -2.1075 N-N= 8.976778641436D+02 E-N=-3.457709439449D+03 KE= 4.319642434102D+02 Exact polarizability: 271.992 0.584 122.927 27.501 0.320 323.083 Approx polarizability: 811.429 2.210 198.739 227.178 1.633 683.935 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000318674 -0.000001605 0.000492586 2 6 0.000073111 -0.000003121 -0.000389355 3 6 0.000106140 -0.000000909 0.000134124 4 6 0.000194295 0.000000142 0.000304196 5 6 0.000017727 0.000001349 0.000043621 6 7 -0.000442616 0.000004504 -0.000380938 7 1 0.000203497 -0.000000944 0.000007760 8 1 0.000056229 0.000003057 -0.000217543 9 1 -0.000095498 -0.000000169 0.000144609 10 1 -0.000058896 -0.000001370 -0.000024580 11 1 0.000073646 -0.000001334 0.000017636 12 46 -0.000337650 -0.000001020 -0.000308595 13 46 0.000109256 0.000015899 0.000328315 14 46 -0.000360562 -0.000035568 -0.000282843 15 46 0.000142647 0.000021091 0.000131007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000492586 RMS 0.000195176 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 2. Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 152 basis functions, 370 primitive gaussians, 160 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 898.5776663423 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2586 LenP2D= 12117. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 152 RedAO= T NBF= 152 NBsUse= 152 1.00D-06 NBFU= 152 Defaulting to unpruned grid for atomic number 46. The nuclear repulsion energy is now 898.5789775828 hartrees. Initial guess read from the read-write file: 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. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. SCF Done: E(RB+HF-LYP) = -755.228093677 A.U. after 16 cycles Convg = 0.8851D-08 -V/T = 2.7483 S**2 = 0.0000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 57 NBE= 57 NFC= 0 NFV= 0 NROrb= 152 NOA= 57 NOB= 57 NVA= 95 NVB= 95 **** Warning!!: The smallest alpha delta epsilon is 0.57624602D-01 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2586 LenP2D= 12117. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes doing MaxLOS=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Defaulting to unpruned grid for atomic number 46. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 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. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. 3 vectors were produced by pass 14. 3 vectors were produced by pass 15. 3 vectors were produced by pass 16. 3 vectors were produced by pass 17. 2 vectors were produced by pass 18. 1 vectors were produced by pass 19. Inv2: IOpt= 1 Iter= 1 AM= 1.25D-15 Conv= 1.00D-12. Inverted reduced A of dimension 57 with in-core refinement. Isotropic polarizability for W= 0.000000 239.31 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.40065 -10.26929 -10.26352 -10.24835 -10.24157 Alpha occ. eigenvalues -- -10.23948 -3.30738 -3.28812 -3.27580 -3.25139 Alpha occ. eigenvalues -- -2.04448 -2.03049 -2.02287 -2.01187 -2.00810 Alpha occ. eigenvalues -- -2.00778 -1.99920 -1.99128 -1.98414 -1.98023 Alpha occ. eigenvalues -- -1.97571 -1.97127 -0.99284 -0.84239 -0.80336 Alpha occ. eigenvalues -- -0.67196 -0.66621 -0.56854 -0.52133 -0.50607 Alpha occ. eigenvalues -- -0.47121 -0.45515 -0.43892 -0.40426 -0.36280 Alpha occ. eigenvalues -- -0.33208 -0.30103 -0.29823 -0.26858 -0.26058 Alpha occ. eigenvalues -- -0.25376 -0.23865 -0.23808 -0.23744 -0.22846 Alpha occ. eigenvalues -- -0.21309 -0.20852 -0.20723 -0.20210 -0.20125 Alpha occ. eigenvalues -- -0.19782 -0.19710 -0.19574 -0.19263 -0.18535 Alpha occ. eigenvalues -- -0.18106 -0.17255 Alpha virt. eigenvalues -- -0.11492 -0.10244 -0.07092 -0.05033 -0.04177 Alpha virt. eigenvalues -- -0.02637 -0.01294 0.00490 0.01712 0.02212 Alpha virt. eigenvalues -- 0.02406 0.04504 0.05183 0.05833 0.06352 Alpha virt. eigenvalues -- 0.07078 0.07342 0.08815 0.09107 0.10225 Alpha virt. eigenvalues -- 0.11739 0.11777 0.13220 0.13521 0.14550 Alpha virt. eigenvalues -- 0.14737 0.15427 0.16852 0.18424 0.19060 Alpha virt. eigenvalues -- 0.20269 0.22790 0.23248 0.23658 0.24927 Alpha virt. eigenvalues -- 0.27104 0.29146 0.29756 0.32619 0.33069 Alpha virt. eigenvalues -- 0.35038 0.35894 0.36494 0.37445 0.37808 Alpha virt. eigenvalues -- 0.39024 0.40502 0.41830 0.42630 0.43267 Alpha virt. eigenvalues -- 0.45257 0.47444 0.49535 0.53747 0.54599 Alpha virt. eigenvalues -- 0.55301 0.56414 0.56779 0.59577 0.59692 Alpha virt. eigenvalues -- 0.61838 0.62362 0.64120 0.64285 0.64824 Alpha virt. eigenvalues -- 0.68666 0.69769 0.69960 0.74490 0.74883 Alpha virt. eigenvalues -- 0.77582 0.78724 0.82472 0.82587 0.86834 Alpha virt. eigenvalues -- 0.87209 0.87911 0.91158 0.95436 1.03008 Alpha virt. eigenvalues -- 1.03955 1.06983 1.08964 1.10338 1.12678 Alpha virt. eigenvalues -- 1.14760 1.19984 1.34320 1.47467 1.48380 Alpha virt. eigenvalues -- 1.69051 2.95070 3.56824 3.64580 5.26152 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.260521 0.444004 -0.071271 -0.016049 -0.188948 0.401822 2 C 0.444004 5.088492 0.519654 -0.054760 -0.013347 -0.046638 3 C -0.071271 0.519654 5.019913 0.513322 -0.060900 -0.035192 4 C -0.016049 -0.054760 0.513322 5.105583 0.425420 -0.036641 5 C -0.188948 -0.013347 -0.060900 0.425420 5.263458 0.413220 6 N 0.401822 -0.046638 -0.035192 -0.036641 0.413220 6.456462 7 H 0.003703 -0.024266 0.323318 -0.022900 0.003272 -0.000132 8 H 0.331722 -0.041838 0.004767 -0.000578 0.004626 -0.027222 9 H -0.016342 0.316941 -0.017559 0.003470 0.000892 0.002984 10 H 0.000818 0.003954 -0.023597 0.320429 -0.018657 0.003521 11 H 0.006177 -0.001097 0.004242 -0.036857 0.287113 -0.023455 12 Pd -0.016901 -0.000908 -0.003685 0.004219 -0.025663 0.120022 13 Pd -0.001779 0.000325 -0.000197 -0.000029 -0.000981 -0.003131 14 Pd 0.003422 -0.000045 0.000217 -0.000011 -0.003491 0.007188 15 Pd 0.001120 0.000041 -0.000654 -0.003283 -0.024384 -0.006398 7 8 9 10 11 12 1 C 0.003703 0.331722 -0.016342 0.000818 0.006177 -0.016901 2 C -0.024266 -0.041838 0.316941 0.003954 -0.001097 -0.000908 3 C 0.323318 0.004767 -0.017559 -0.023597 0.004242 -0.003685 4 C -0.022900 -0.000578 0.003470 0.320429 -0.036857 0.004219 5 C 0.003272 0.004626 0.000892 -0.018657 0.287113 -0.025663 6 N -0.000132 -0.027222 0.002984 0.003521 -0.023455 0.120022 7 H 0.475448 -0.000069 -0.001527 -0.001389 -0.000053 0.000852 8 H -0.000069 0.477008 0.000949 0.000002 -0.000074 0.009151 9 H -0.001527 0.000949 0.470360 -0.000093 0.000001 0.001431 10 H -0.001389 0.000002 -0.000093 0.472242 0.000144 -0.000980 11 H -0.000053 -0.000074 0.000001 0.000144 0.463942 -0.000544 12 Pd 0.000852 0.009151 0.001431 -0.000980 -0.000544 17.620739 13 Pd 0.000018 -0.001597 -0.000002 0.000011 0.001075 0.161609 14 Pd -0.000153 0.000538 0.000124 0.000285 -0.003987 0.119794 15 Pd -0.000002 0.000201 -0.000173 0.003998 0.078627 0.012341 13 14 15 1 C -0.001779 0.003422 0.001120 2 C 0.000325 -0.000045 0.000041 3 C -0.000197 0.000217 -0.000654 4 C -0.000029 -0.000011 -0.003283 5 C -0.000981 -0.003491 -0.024384 6 N -0.003131 0.007188 -0.006398 7 H 0.000018 -0.000153 -0.000002 8 H -0.001597 0.000538 0.000201 9 H -0.000002 0.000124 -0.000173 10 H 0.000011 0.000285 0.003998 11 H 0.001075 -0.003987 0.078627 12 Pd 0.161609 0.119794 0.012341 13 Pd 17.771652 0.092066 0.029135 14 Pd 0.092066 17.727380 0.102079 15 Pd 0.029135 0.102079 17.906909 Mulliken atomic charges: 1 1 C -0.142019 2 C -0.190513 3 C -0.172378 4 C -0.201333 5 C -0.061629 6 N -0.226411 7 H 0.243881 8 H 0.242412 9 H 0.238543 10 H 0.239312 11 H 0.224748 12 Pd -0.001475 13 Pd -0.048174 14 Pd -0.045405 15 Pd -0.099559 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.100393 2 C 0.048030 3 C 0.071503 4 C 0.037979 5 C 0.163119 6 N -0.226411 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Pd -0.001475 13 Pd -0.048174 14 Pd -0.045405 15 Pd -0.099559 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.007574 2 C -0.048344 3 C 0.006658 4 C -0.055013 5 C -0.016307 6 N -0.011387 7 H 0.050909 8 H 0.072150 9 H 0.053013 10 H 0.062962 11 H 0.077535 12 Pd -0.127931 13 Pd 0.017593 14 Pd -0.086219 15 Pd -0.003193 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.079724 2 C 0.004669 3 C 0.057566 4 C 0.007949 5 C 0.061228 6 N -0.011387 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Pd -0.127931 13 Pd 0.017593 14 Pd -0.086219 15 Pd -0.003193 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 7406.9533 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3900 Y= -0.5938 Z= 6.0605 Tot= 6.2461 Quadrupole moment (field-independent basis, Debye-Ang): XX= -107.1167 YY= -120.2328 ZZ= -121.2704 XY= -1.4146 XZ= 13.4543 YZ= 1.7965 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.0899 YY= -4.0262 ZZ= -5.0637 XY= -1.4146 XZ= 13.4543 YZ= 1.7965 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -728.3894 YYY= -3.2281 ZZZ= 846.9337 XYY= -271.2239 XXY= -5.9713 XXZ= 289.5185 XZZ= -292.7978 YZZ= -9.1159 YYZ= 279.7634 XYZ= 4.2002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5146.7282 YYYY= -153.8693 ZZZZ= -7448.1647 XXXY= -31.1777 XXXZ= 1973.0887 YYYX= -11.1691 YYYZ= 9.0738 ZZZX= 2155.4787 ZZZY= 44.8580 XXYY= -970.2696 XXZZ= -2190.9135 YYZZ= -1348.7830 XXYZ= 16.3853 YYXZ= 688.3007 ZZXY= -20.1828 N-N= 8.985789775828D+02 E-N=-3.458626265193D+03 KE= 4.319663398333D+02 Exact polarizability: 273.912 1.176 123.419 26.364 -0.522 320.586 Approx polarizability: 811.967 2.697 199.292 224.907 1.423 680.282 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011061 0.000052067 -0.000015190 2 6 -0.000000065 0.000247802 0.000017347 3 6 -0.000026236 0.000197228 -0.000004541 4 6 0.000012707 0.000219965 -0.000031376 5 6 0.000048504 -0.000041212 0.000077169 6 7 -0.000008835 0.000119427 -0.000043301 7 1 0.000001252 -0.000290897 -0.000000664 8 1 -0.000008260 -0.000244178 0.000004545 9 1 -0.000002961 -0.000314354 -0.000003498 10 1 -0.000002639 -0.000296183 0.000002595 11 1 0.000000289 -0.000129551 -0.000003473 12 46 0.000003079 0.000275224 -0.000048194 13 46 0.000030084 0.000044812 0.000026566 14 46 -0.000042587 0.000090622 0.000030795 15 46 -0.000015391 0.000069227 -0.000008779 ------------------------------------------------------------------- Cartesian Forces: Max 0.000314354 RMS 0.000117909 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 1. Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 -0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 152 basis functions, 370 primitive gaussians, 160 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 898.5776663423 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2586 LenP2D= 12117. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 152 RedAO= T NBF= 152 NBsUse= 152 1.00D-06 NBFU= 152 Defaulting to unpruned grid for atomic number 46. The nuclear repulsion energy is now 898.5763551018 hartrees. Initial guess read from the read-write file: 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. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. SCF Done: E(RB+HF-LYP) = -755.228091941 A.U. after 16 cycles Convg = 0.8917D-08 -V/T = 2.7483 S**2 = 0.0000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 57 NBE= 57 NFC= 0 NFV= 0 NROrb= 152 NOA= 57 NOB= 57 NVA= 95 NVB= 95 **** Warning!!: The smallest alpha delta epsilon is 0.57615511D-01 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2586 LenP2D= 12117. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes doing MaxLOS=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Defaulting to unpruned grid for atomic number 46. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 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. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. 3 vectors were produced by pass 14. 3 vectors were produced by pass 15. 3 vectors were produced by pass 16. 2 vectors were produced by pass 17. 2 vectors were produced by pass 18. 2 vectors were produced by pass 19. Inv2: IOpt= 1 Iter= 1 AM= 9.89D-16 Conv= 1.00D-12. Inverted reduced A of dimension 57 with in-core refinement. Isotropic polarizability for W= 0.000000 239.31 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.40063 -10.26928 -10.26351 -10.24834 -10.24156 Alpha occ. eigenvalues -- -10.23947 -3.30735 -3.28809 -3.27576 -3.25135 Alpha occ. eigenvalues -- -2.04445 -2.03045 -2.02283 -2.01184 -2.00807 Alpha occ. eigenvalues -- -2.00774 -1.99916 -1.99125 -1.98410 -1.98019 Alpha occ. eigenvalues -- -1.97568 -1.97123 -0.99282 -0.84237 -0.80335 Alpha occ. eigenvalues -- -0.67195 -0.66620 -0.56853 -0.52132 -0.50606 Alpha occ. eigenvalues -- -0.47120 -0.45513 -0.43891 -0.40425 -0.36279 Alpha occ. eigenvalues -- -0.33207 -0.30102 -0.29819 -0.26854 -0.26055 Alpha occ. eigenvalues -- -0.25373 -0.23862 -0.23805 -0.23741 -0.22842 Alpha occ. eigenvalues -- -0.21305 -0.20847 -0.20719 -0.20206 -0.20122 Alpha occ. eigenvalues -- -0.19778 -0.19707 -0.19570 -0.19259 -0.18532 Alpha occ. eigenvalues -- -0.18102 -0.17250 Alpha virt. eigenvalues -- -0.11489 -0.10239 -0.07091 -0.05033 -0.04171 Alpha virt. eigenvalues -- -0.02633 -0.01290 0.00496 0.01732 0.02206 Alpha virt. eigenvalues -- 0.02409 0.04493 0.05197 0.05839 0.06348 Alpha virt. eigenvalues -- 0.07083 0.07347 0.08826 0.09100 0.10230 Alpha virt. eigenvalues -- 0.11743 0.11775 0.13221 0.13525 0.14565 Alpha virt. eigenvalues -- 0.14733 0.15425 0.16853 0.18425 0.19064 Alpha virt. eigenvalues -- 0.20271 0.22792 0.23251 0.23659 0.24929 Alpha virt. eigenvalues -- 0.27105 0.29148 0.29758 0.32626 0.33063 Alpha virt. eigenvalues -- 0.35039 0.35896 0.36495 0.37449 0.37808 Alpha virt. eigenvalues -- 0.39024 0.40502 0.41831 0.42630 0.43271 Alpha virt. eigenvalues -- 0.45259 0.47446 0.49536 0.53753 0.54600 Alpha virt. eigenvalues -- 0.55303 0.56415 0.56782 0.59586 0.59689 Alpha virt. eigenvalues -- 0.61840 0.62365 0.64113 0.64300 0.64827 Alpha virt. eigenvalues -- 0.68668 0.69772 0.69962 0.74493 0.74885 Alpha virt. eigenvalues -- 0.77586 0.78725 0.82467 0.82597 0.86836 Alpha virt. eigenvalues -- 0.87213 0.87913 0.91161 0.95441 1.03010 Alpha virt. eigenvalues -- 1.03957 1.06984 1.08965 1.10340 1.12679 Alpha virt. eigenvalues -- 1.14761 1.19985 1.34320 1.47468 1.48380 Alpha virt. eigenvalues -- 1.69051 2.95075 3.56830 3.64581 5.26155 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.260554 0.443992 -0.071274 -0.016049 -0.188963 0.401833 2 C 0.443992 5.088514 0.519653 -0.054762 -0.013350 -0.046638 3 C -0.071274 0.519653 5.019917 0.513330 -0.060909 -0.035192 4 C -0.016049 -0.054762 0.513330 5.105611 0.425391 -0.036648 5 C -0.188963 -0.013350 -0.060909 0.425391 5.263661 0.413218 6 N 0.401833 -0.046638 -0.035192 -0.036648 0.413218 6.456449 7 H 0.003703 -0.024265 0.323320 -0.022901 0.003272 -0.000133 8 H 0.331723 -0.041840 0.004767 -0.000578 0.004627 -0.027222 9 H -0.016342 0.316940 -0.017558 0.003470 0.000892 0.002984 10 H 0.000818 0.003954 -0.023593 0.320422 -0.018659 0.003522 11 H 0.006175 -0.001098 0.004242 -0.036857 0.287065 -0.023456 12 Pd -0.016904 -0.000907 -0.003685 0.004221 -0.025670 0.120010 13 Pd -0.001780 0.000325 -0.000197 -0.000029 -0.000982 -0.003131 14 Pd 0.003424 -0.000045 0.000218 -0.000014 -0.003470 0.007189 15 Pd 0.001122 0.000041 -0.000654 -0.003286 -0.024426 -0.006398 7 8 9 10 11 12 1 C 0.003703 0.331723 -0.016342 0.000818 0.006175 -0.016904 2 C -0.024265 -0.041840 0.316940 0.003954 -0.001098 -0.000907 3 C 0.323320 0.004767 -0.017558 -0.023593 0.004242 -0.003685 4 C -0.022901 -0.000578 0.003470 0.320422 -0.036857 0.004221 5 C 0.003272 0.004627 0.000892 -0.018659 0.287065 -0.025670 6 N -0.000133 -0.027222 0.002984 0.003522 -0.023456 0.120010 7 H 0.475441 -0.000069 -0.001527 -0.001389 -0.000053 0.000852 8 H -0.000069 0.477011 0.000950 0.000002 -0.000074 0.009150 9 H -0.001527 0.000950 0.470360 -0.000093 0.000001 0.001431 10 H -0.001389 0.000002 -0.000093 0.472250 0.000145 -0.000981 11 H -0.000053 -0.000074 0.000001 0.000145 0.463990 -0.000533 12 Pd 0.000852 0.009150 0.001431 -0.000981 -0.000533 17.620853 13 Pd 0.000018 -0.001598 -0.000002 0.000011 0.001075 0.161644 14 Pd -0.000153 0.000538 0.000124 0.000285 -0.004005 0.119798 15 Pd -0.000002 0.000202 -0.000172 0.004000 0.078667 0.012341 13 14 15 1 C -0.001780 0.003424 0.001122 2 C 0.000325 -0.000045 0.000041 3 C -0.000197 0.000218 -0.000654 4 C -0.000029 -0.000014 -0.003286 5 C -0.000982 -0.003470 -0.024426 6 N -0.003131 0.007189 -0.006398 7 H 0.000018 -0.000153 -0.000002 8 H -0.001598 0.000538 0.000202 9 H -0.000002 0.000124 -0.000172 10 H 0.000011 0.000285 0.004000 11 H 0.001075 -0.004005 0.078667 12 Pd 0.161644 0.119798 0.012341 13 Pd 17.771760 0.092033 0.029125 14 Pd 0.092033 17.727539 0.102024 15 Pd 0.029125 0.102024 17.906559 Mulliken atomic charges: 1 1 C -0.142032 2 C -0.190514 3 C -0.172385 4 C -0.201322 5 C -0.061698 6 N -0.226387 7 H 0.243886 8 H 0.242410 9 H 0.238543 10 H 0.239305 11 H 0.224713 12 Pd -0.001618 13 Pd -0.048273 14 Pd -0.045485 15 Pd -0.099143 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.100378 2 C 0.048029 3 C 0.071501 4 C 0.037983 5 C 0.163015 6 N -0.226387 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Pd -0.001618 13 Pd -0.048273 14 Pd -0.045485 15 Pd -0.099143 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.007542 2 C -0.048308 3 C 0.006603 4 C -0.054983 5 C -0.016353 6 N -0.011235 7 H 0.050915 8 H 0.072140 9 H 0.053014 10 H 0.062963 11 H 0.077515 12 Pd -0.128187 13 Pd 0.017420 14 Pd -0.086202 15 Pd -0.002844 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.079682 2 C 0.004706 3 C 0.057518 4 C 0.007980 5 C 0.061162 6 N -0.011235 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Pd -0.128187 13 Pd 0.017420 14 Pd -0.086202 15 Pd -0.002844 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 7406.9379 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3843 Y= 0.5915 Z= 6.0635 Tot= 6.2476 Quadrupole moment (field-independent basis, Debye-Ang): XX= -107.0794 YY= -120.2238 ZZ= -121.2961 XY= 1.4400 XZ= 13.4465 YZ= -1.7552 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.1204 YY= -4.0240 ZZ= -5.0964 XY= 1.4400 XZ= 13.4465 YZ= -1.7552 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -728.1614 YYY= 0.8826 ZZZ= 847.0962 XYY= -271.1665 XXY= 5.4584 XXZ= 289.4443 XZZ= -292.8092 YZZ= 8.1874 YYZ= 279.7533 XYZ= -4.1465 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5145.3663 YYYY= -153.8121 ZZZZ= -7449.1707 XXXY= 20.9930 XXXZ= 1972.5684 YYYX= -1.1440 YYYZ= -4.7162 ZZZX= 2155.6668 ZZZY= -39.5611 XXYY= -969.9502 XXZZ= -2190.8090 YYZZ= -1348.7934 XXYZ= -15.0045 YYXZ= 688.1982 ZZXY= 15.7681 N-N= 8.985763551018D+02 E-N=-3.458624105994D+03 KE= 4.319663779060D+02 Exact polarizability: 273.901 0.001 123.401 26.376 1.153 320.620 Approx polarizability: 812.105 1.699 199.258 225.034 1.823 680.414 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011270 -0.000055726 -0.000013172 2 6 0.000000052 -0.000253698 0.000017396 3 6 -0.000026725 -0.000199343 -0.000002751 4 6 0.000014046 -0.000220371 -0.000032378 5 6 0.000042914 0.000042029 0.000080347 6 7 -0.000008264 -0.000110636 -0.000043838 7 1 0.000001266 0.000289206 -0.000001011 8 1 -0.000008127 0.000250593 0.000003978 9 1 -0.000003018 0.000313978 -0.000003468 10 1 -0.000002498 0.000294019 0.000003015 11 1 0.000005518 0.000127934 -0.000006705 12 46 0.000003807 -0.000276819 -0.000052671 13 46 0.000030548 -0.000008774 0.000028265 14 46 -0.000046220 -0.000167560 0.000027225 15 46 -0.000014572 -0.000024833 -0.000004233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000313978 RMS 0.000119600 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 2. Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 152 basis functions, 370 primitive gaussians, 160 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 898.5776663423 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2586 LenP2D= 12117. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 152 RedAO= T NBF= 152 NBsUse= 152 1.00D-06 NBFU= 152 Defaulting to unpruned grid for atomic number 46. The nuclear repulsion energy is now 897.7268432405 hartrees. Initial guess read from the read-write file: 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. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Restarting incremental Fock formation. SCF Done: E(RB+HF-LYP) = -755.223938358 A.U. after 20 cycles Convg = 0.2086D-08 -V/T = 2.7483 S**2 = 0.0000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 57 NBE= 57 NFC= 0 NFV= 0 NROrb= 152 NOA= 57 NOB= 57 NVA= 95 NVB= 95 **** Warning!!: The smallest alpha delta epsilon is 0.57669568D-01 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2586 LenP2D= 12117. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes doing MaxLOS=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Defaulting to unpruned grid for atomic number 46. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 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. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. 3 vectors were produced by pass 14. 3 vectors were produced by pass 15. 3 vectors were produced by pass 16. 2 vectors were produced by pass 17. 2 vectors were produced by pass 18. 1 vectors were produced by pass 19. 1 vectors were produced by pass 20. Inv2: IOpt= 1 Iter= 1 AM= 1.18D-15 Conv= 1.00D-12. Inverted reduced A of dimension 57 with in-core refinement. Isotropic polarizability for W= 0.000000 238.32 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.39585 -10.26565 -10.25883 -10.24710 -10.23983 Alpha occ. eigenvalues -- -10.23743 -3.29703 -3.27754 -3.26533 -3.24047 Alpha occ. eigenvalues -- -2.03402 -2.01998 -2.01239 -2.00119 -1.99805 Alpha occ. eigenvalues -- -1.99739 -1.98869 -1.98081 -1.97379 -1.96920 Alpha occ. eigenvalues -- -1.96482 -1.96037 -0.98871 -0.84040 -0.80020 Alpha occ. eigenvalues -- -0.66894 -0.66395 -0.56586 -0.51850 -0.50397 Alpha occ. eigenvalues -- -0.46821 -0.45310 -0.43518 -0.40174 -0.35759 Alpha occ. eigenvalues -- -0.32966 -0.29823 -0.28787 -0.25806 -0.25041 Alpha occ. eigenvalues -- -0.24346 -0.22834 -0.22791 -0.22707 -0.21791 Alpha occ. eigenvalues -- -0.20255 -0.19799 -0.19656 -0.19148 -0.19078 Alpha occ. eigenvalues -- -0.18755 -0.18670 -0.18510 -0.18197 -0.17477 Alpha occ. eigenvalues -- -0.17047 -0.16180 Alpha virt. eigenvalues -- -0.10413 -0.09198 -0.06804 -0.04764 -0.03195 Alpha virt. eigenvalues -- -0.01231 -0.00219 0.01366 0.03000 0.03152 Alpha virt. eigenvalues -- 0.03179 0.05799 0.05832 0.06863 0.07895 Alpha virt. eigenvalues -- 0.08163 0.09004 0.09361 0.10214 0.11264 Alpha virt. eigenvalues -- 0.12068 0.12955 0.13895 0.14420 0.15176 Alpha virt. eigenvalues -- 0.15646 0.15689 0.17609 0.19477 0.19532 Alpha virt. eigenvalues -- 0.21458 0.22799 0.23702 0.24294 0.25400 Alpha virt. eigenvalues -- 0.27470 0.29284 0.30623 0.33092 0.33292 Alpha virt. eigenvalues -- 0.35302 0.36534 0.36710 0.37968 0.38569 Alpha virt. eigenvalues -- 0.39314 0.41186 0.42486 0.42688 0.43882 Alpha virt. eigenvalues -- 0.45652 0.47929 0.50226 0.54819 0.54893 Alpha virt. eigenvalues -- 0.56266 0.56976 0.57774 0.59890 0.60662 Alpha virt. eigenvalues -- 0.62253 0.63086 0.64880 0.65364 0.65518 Alpha virt. eigenvalues -- 0.69238 0.70502 0.70712 0.75440 0.75775 Alpha virt. eigenvalues -- 0.78583 0.79867 0.83385 0.83448 0.87889 Alpha virt. eigenvalues -- 0.88086 0.88804 0.92093 0.96443 1.03269 Alpha virt. eigenvalues -- 1.04467 1.07568 1.09189 1.10724 1.12848 Alpha virt. eigenvalues -- 1.14777 1.20082 1.34452 1.47544 1.49005 Alpha virt. eigenvalues -- 1.69466 2.96093 3.58001 3.65743 5.27131 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.265197 0.440511 -0.072258 -0.015122 -0.191144 0.402643 2 C 0.440511 5.099591 0.519269 -0.056108 -0.012286 -0.047060 3 C -0.072258 0.519269 5.032966 0.512375 -0.061650 -0.035278 4 C -0.015122 -0.056108 0.512375 5.116716 0.420854 -0.036705 5 C -0.191144 -0.012286 -0.061650 0.420854 5.279326 0.412608 6 N 0.402643 -0.047060 -0.035278 -0.036705 0.412608 6.454418 7 H 0.003680 -0.024189 0.320900 -0.022715 0.003273 -0.000139 8 H 0.332455 -0.043122 0.004756 -0.000643 0.004907 -0.026654 9 H -0.015273 0.315533 -0.018184 0.003506 0.000865 0.003003 10 H 0.000789 0.003986 -0.024728 0.319386 -0.017715 0.003544 11 H 0.006336 -0.001136 0.004176 -0.037198 0.283633 -0.022556 12 Pd -0.017103 -0.000880 -0.003601 0.004427 -0.026050 0.118077 13 Pd -0.001645 0.000311 -0.000205 -0.000028 -0.001395 -0.003489 14 Pd 0.003369 0.000009 0.000134 0.000034 -0.004533 0.007162 15 Pd 0.001167 0.000037 -0.000740 -0.003636 -0.026832 -0.006019 7 8 9 10 11 12 1 C 0.003680 0.332455 -0.015273 0.000789 0.006336 -0.017103 2 C -0.024189 -0.043122 0.315533 0.003986 -0.001136 -0.000880 3 C 0.320900 0.004756 -0.018184 -0.024728 0.004176 -0.003601 4 C -0.022715 -0.000643 0.003506 0.319386 -0.037198 0.004427 5 C 0.003273 0.004907 0.000865 -0.017715 0.283633 -0.026050 6 N -0.000139 -0.026654 0.003003 0.003544 -0.022556 0.118077 7 H 0.487224 -0.000071 -0.001434 -0.001255 -0.000053 0.000872 8 H -0.000071 0.474149 0.001050 0.000002 -0.000066 0.009004 9 H -0.001434 0.001050 0.476454 -0.000094 0.000001 0.001498 10 H -0.001255 0.000002 -0.000094 0.477492 0.000298 -0.001015 11 H -0.000053 -0.000066 0.000001 0.000298 0.458383 -0.000158 12 Pd 0.000872 0.009004 0.001498 -0.001015 -0.000158 17.621908 13 Pd 0.000019 -0.001510 -0.000001 0.000016 0.001226 0.162611 14 Pd -0.000147 0.000502 0.000126 0.000322 -0.003472 0.118513 15 Pd 0.000016 0.000213 -0.000179 0.004238 0.080259 0.011528 13 14 15 1 C -0.001645 0.003369 0.001167 2 C 0.000311 0.000009 0.000037 3 C -0.000205 0.000134 -0.000740 4 C -0.000028 0.000034 -0.003636 5 C -0.001395 -0.004533 -0.026832 6 N -0.003489 0.007162 -0.006019 7 H 0.000019 -0.000147 0.000016 8 H -0.001510 0.000502 0.000213 9 H -0.000001 0.000126 -0.000179 10 H 0.000016 0.000322 0.004238 11 H 0.001226 -0.003472 0.080259 12 Pd 0.162611 0.118513 0.011528 13 Pd 17.747657 0.090500 0.029301 14 Pd 0.090500 17.719448 0.103482 15 Pd 0.029301 0.103482 17.917397 Mulliken atomic charges: 1 1 C -0.143601 2 C -0.194465 3 C -0.177932 4 C -0.205142 5 C -0.063860 6 N -0.223553 7 H 0.234018 8 H 0.245028 9 H 0.233129 10 H 0.234733 11 H 0.230327 12 Pd 0.000369 13 Pd -0.023369 14 Pd -0.035450 15 Pd -0.110233 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.101427 2 C 0.038664 3 C 0.056086 4 C 0.029591 5 C 0.166467 6 N -0.223553 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Pd 0.000369 13 Pd -0.023369 14 Pd -0.035450 15 Pd -0.110233 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.006196 2 C -0.043599 3 C -0.011709 4 C -0.042589 5 C -0.025443 6 N 0.026669 7 H 0.039344 8 H 0.072942 9 H 0.046721 10 H 0.058110 11 H 0.083947 12 Pd -0.161188 13 Pd 0.057973 14 Pd -0.074997 15 Pd -0.019985 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.066747 2 C 0.003122 3 C 0.027635 4 C 0.015520 5 C 0.058505 6 N 0.026669 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Pd -0.161188 13 Pd 0.057973 14 Pd -0.074997 15 Pd -0.019985 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 7402.2128 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5066 Y= -0.0026 Z= 4.5241 Tot= 4.7684 Quadrupole moment (field-independent basis, Debye-Ang): XX= -108.1903 YY= -120.1222 ZZ= -113.9313 XY= 0.0064 XZ= 10.9844 YZ= 0.0227 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.8909 YY= -6.0409 ZZ= 0.1500 XY= 0.0064 XZ= 10.9844 YZ= 0.0227 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -735.1410 YYY= -1.1800 ZZZ= 792.7722 XYY= -271.2540 XXY= -0.2848 XXZ= 282.8449 XZZ= -279.2493 YZZ= -0.4718 YYZ= 277.5678 XYZ= 0.0356 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5187.7582 YYYY= -153.1169 ZZZZ= -7122.0250 XXXY= -5.2246 XXXZ= 1954.7152 YYYX= -6.1885 YYYZ= 2.1917 ZZZX= 2060.4113 ZZZY= 2.6758 XXYY= -971.4318 XXZZ= -2150.3544 YYZZ= -1336.7092 XXYZ= 0.7288 YYXZ= 684.7703 ZZXY= -2.2303 N-N= 8.977268432405D+02 E-N=-3.457810588196D+03 KE= 4.319844269086D+02 Exact polarizability: 273.011 0.582 122.624 23.997 0.298 319.312 Approx polarizability: 801.138 2.135 197.555 220.445 1.564 677.358 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000117163 -0.000000884 0.000227261 2 6 0.000064001 -0.000002772 0.000087319 3 6 0.000096033 -0.000000614 -0.000059128 4 6 -0.000458197 0.000000049 0.000198744 5 6 0.000457978 -0.000004145 0.000227532 6 7 -0.000500080 0.000003270 -0.000648845 7 1 -0.000017066 -0.000000764 0.000231754 8 1 0.000098255 0.000003244 -0.000083186 9 1 -0.000181750 -0.000000119 -0.000061208 10 1 0.000193629 -0.000000871 -0.000117328 11 1 0.000196826 0.000003004 -0.000258632 12 46 -0.000055262 -0.000000340 0.000173648 13 46 -0.000316004 0.000017926 -0.000047232 14 46 0.000561222 -0.000038532 0.000011643 15 46 -0.000022421 0.000021548 0.000117658 ------------------------------------------------------------------- Cartesian Forces: Max 0.000648845 RMS 0.000210986 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 1. Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 -0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 152 basis functions, 370 primitive gaussians, 160 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 898.5776663423 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2586 LenP2D= 12117. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 152 RedAO= T NBF= 152 NBsUse= 152 1.00D-06 NBFU= 152 Defaulting to unpruned grid for atomic number 46. The nuclear repulsion energy is now 899.4284894442 hartrees. Initial guess read from the read-write file: 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. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. EnCoef did 3 forward-backward iterations SCF Done: E(RB+HF-LYP) = -755.232951666 A.U. after 19 cycles Convg = 0.6525D-08 -V/T = 2.7484 S**2 = 0.0000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 57 NBE= 57 NFC= 0 NFV= 0 NROrb= 152 NOA= 57 NOB= 57 NVA= 95 NVB= 95 **** Warning!!: The smallest alpha delta epsilon is 0.57591574D-01 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2586 LenP2D= 12117. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes doing MaxLOS=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Defaulting to unpruned grid for atomic number 46. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 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. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. 3 vectors were produced by pass 14. 3 vectors were produced by pass 15. 3 vectors were produced by pass 16. 2 vectors were produced by pass 17. 2 vectors were produced by pass 18. 1 vectors were produced by pass 19. Inv2: IOpt= 1 Iter= 1 AM= 8.93D-16 Conv= 1.00D-12. Inverted reduced A of dimension 56 with in-core refinement. Isotropic polarizability for W= 0.000000 240.92 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.40543 -10.27286 -10.26814 -10.24948 -10.24323 Alpha occ. eigenvalues -- -10.24147 -3.31793 -3.29877 -3.28633 -3.26248 Alpha occ. eigenvalues -- -2.05514 -2.04114 -2.03341 -2.02262 -2.01838 Alpha occ. eigenvalues -- -2.01824 -2.00975 -2.00183 -1.99454 -1.99142 Alpha occ. eigenvalues -- -1.98678 -1.98232 -0.99694 -0.84431 -0.80648 Alpha occ. eigenvalues -- -0.67493 -0.66842 -0.57127 -0.52411 -0.50810 Alpha occ. eigenvalues -- -0.47422 -0.45715 -0.44267 -0.40663 -0.36794 Alpha occ. eigenvalues -- -0.33446 -0.30870 -0.30379 -0.27921 -0.27085 Alpha occ. eigenvalues -- -0.26420 -0.24913 -0.24837 -0.24789 -0.23909 Alpha occ. eigenvalues -- -0.22371 -0.21913 -0.21800 -0.21287 -0.21190 Alpha occ. eigenvalues -- -0.20818 -0.20763 -0.20647 -0.20340 -0.19605 Alpha occ. eigenvalues -- -0.19175 -0.18338 Alpha virt. eigenvalues -- -0.12579 -0.11305 -0.07377 -0.05297 -0.05192 Alpha virt. eigenvalues -- -0.04111 -0.02438 -0.00442 0.00593 0.01052 Alpha virt. eigenvalues -- 0.01577 0.03514 0.04180 0.04556 0.05202 Alpha virt. eigenvalues -- 0.05584 0.05825 0.07609 0.08807 0.09178 Alpha virt. eigenvalues -- 0.10533 0.11096 0.12551 0.12834 0.13665 Alpha virt. eigenvalues -- 0.14213 0.15260 0.16228 0.17307 0.18693 Alpha virt. eigenvalues -- 0.19082 0.22262 0.22776 0.23449 0.24581 Alpha virt. eigenvalues -- 0.26783 0.28874 0.29001 0.32158 0.32815 Alpha virt. eigenvalues -- 0.34786 0.35132 0.36004 0.37112 0.37219 Alpha virt. eigenvalues -- 0.38745 0.39731 0.41283 0.42567 0.42675 Alpha virt. eigenvalues -- 0.44872 0.46920 0.48895 0.52666 0.54272 Alpha virt. eigenvalues -- 0.54324 0.55774 0.55853 0.58699 0.59266 Alpha virt. eigenvalues -- 0.61259 0.61662 0.63197 0.63500 0.64169 Alpha virt. eigenvalues -- 0.68101 0.69058 0.69202 0.73531 0.73994 Alpha virt. eigenvalues -- 0.76574 0.77576 0.81503 0.81765 0.85776 Alpha virt. eigenvalues -- 0.86324 0.87026 0.90220 0.94425 1.02360 Alpha virt. eigenvalues -- 1.03808 1.06287 1.08809 1.09987 1.12536 Alpha virt. eigenvalues -- 1.14745 1.19918 1.34195 1.47392 1.47757 Alpha virt. eigenvalues -- 1.68641 2.94043 3.55646 3.63408 5.25165 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.256374 0.447261 -0.070298 -0.016940 -0.186764 0.400856 2 C 0.447261 5.077822 0.519738 -0.053296 -0.014366 -0.046232 3 C -0.070298 0.519738 5.008054 0.513912 -0.060177 -0.035057 4 C -0.016940 -0.053296 0.513912 5.094802 0.429836 -0.036592 5 C -0.186764 -0.014366 -0.060177 0.429836 5.248742 0.413476 6 N 0.400856 -0.046232 -0.035057 -0.036592 0.413476 6.458873 7 H 0.003723 -0.024308 0.325440 -0.023041 0.003271 -0.000125 8 H 0.330950 -0.040541 0.004784 -0.000512 0.004334 -0.027817 9 H -0.017365 0.318241 -0.016940 0.003440 0.000919 0.002963 10 H 0.000845 0.003927 -0.022496 0.321374 -0.019591 0.003498 11 H 0.006005 -0.001059 0.004308 -0.036482 0.290227 -0.024371 12 Pd -0.016764 -0.000939 -0.003781 0.004025 -0.025414 0.122168 13 Pd -0.001934 0.000345 -0.000189 -0.000028 -0.000500 -0.002634 14 Pd 0.003486 -0.000103 0.000296 -0.000065 -0.002466 0.007212 15 Pd 0.001073 0.000045 -0.000578 -0.002963 -0.022042 -0.006762 7 8 9 10 11 12 1 C 0.003723 0.330950 -0.017365 0.000845 0.006005 -0.016764 2 C -0.024308 -0.040541 0.318241 0.003927 -0.001059 -0.000939 3 C 0.325440 0.004784 -0.016940 -0.022496 0.004308 -0.003781 4 C -0.023041 -0.000512 0.003440 0.321374 -0.036482 0.004025 5 C 0.003271 0.004334 0.000919 -0.019591 0.290227 -0.025414 6 N -0.000125 -0.027817 0.002963 0.003498 -0.024371 0.122168 7 H 0.463998 -0.000067 -0.001615 -0.001513 -0.000054 0.000837 8 H -0.000067 0.479984 0.000849 0.000003 -0.000081 0.009347 9 H -0.001615 0.000849 0.464395 -0.000091 0.000001 0.001372 10 H -0.001513 0.000003 -0.000091 0.467140 -0.000002 -0.000942 11 H -0.000054 -0.000081 0.000001 -0.000002 0.469892 -0.000898 12 Pd 0.000837 0.009347 0.001372 -0.000942 -0.000898 17.620461 13 Pd 0.000017 -0.001700 -0.000003 0.000005 0.000900 0.160279 14 Pd -0.000158 0.000578 0.000122 0.000252 -0.004466 0.121255 15 Pd -0.000018 0.000190 -0.000167 0.003783 0.077170 0.013159 13 14 15 1 C -0.001934 0.003486 0.001073 2 C 0.000345 -0.000103 0.000045 3 C -0.000189 0.000296 -0.000578 4 C -0.000028 -0.000065 -0.002963 5 C -0.000500 -0.002466 -0.022042 6 N -0.002634 0.007212 -0.006762 7 H 0.000017 -0.000158 -0.000018 8 H -0.001700 0.000578 0.000190 9 H -0.000003 0.000122 -0.000167 10 H 0.000005 0.000252 0.003783 11 H 0.000900 -0.004466 0.077170 12 Pd 0.160279 0.121255 0.013159 13 Pd 17.795145 0.093273 0.028524 14 Pd 0.093273 17.736670 0.100445 15 Pd 0.028524 0.100445 17.895580 Mulliken atomic charges: 1 1 C -0.140510 2 C -0.186536 3 C -0.167016 4 C -0.197469 5 C -0.059486 6 N -0.229454 7 H 0.253613 8 H 0.239699 9 H 0.243879 10 H 0.243807 11 H 0.218909 12 Pd -0.004165 13 Pd -0.071501 14 Pd -0.056332 15 Pd -0.087440 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.099189 2 C 0.057344 3 C 0.086598 4 C 0.046338 5 C 0.159423 6 N -0.229454 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Pd -0.004165 13 Pd -0.071501 14 Pd -0.056332 15 Pd -0.087440 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.018586 2 C -0.051520 3 C 0.022281 4 C -0.064412 5 C -0.008109 6 N -0.046709 7 H 0.062362 8 H 0.071150 9 H 0.059182 10 H 0.067702 11 H 0.069935 12 Pd -0.093540 13 Pd -0.025294 14 Pd -0.096971 15 Pd 0.015356 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.089736 2 C 0.007662 3 C 0.084643 4 C 0.003290 5 C 0.061827 6 N -0.046709 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Pd -0.093540 13 Pd -0.025294 14 Pd -0.096971 15 Pd 0.015356 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 7411.7771 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2538 Y= 0.0004 Z= 7.6056 Tot= 7.7082 Quadrupole moment (field-independent basis, Debye-Ang): XX= -105.9284 YY= -120.3058 ZZ= -128.8740 XY= 0.0198 XZ= 15.8804 YZ= 0.0184 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 12.4410 YY= -1.9364 ZZ= -10.5046 XY= 0.0198 XZ= 15.8804 YZ= 0.0184 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -720.9024 YYY= -1.1647 ZZZ= 903.4397 XYY= -271.0429 XXY= -0.2224 XXZ= 295.9297 XZZ= -306.5815 YZZ= -0.4570 YYZ= 281.8716 XYZ= 0.0163 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5101.1152 YYYY= -154.2297 ZZZZ= -7794.5483 XXXY= -4.9255 XXXZ= 1989.6328 YYYX= -6.1194 YYYZ= 2.1650 ZZZX= 2253.5956 ZZZY= 2.6249 XXYY= -968.3804 XXZZ= -2232.0203 YYZZ= -1360.9370 XXYZ= 0.6398 YYXZ= 691.4471 ZZXY= -2.1809 N-N= 8.994284894442D+02 E-N=-3.459431988450D+03 KE= 4.319484171208D+02 Exact polarizability: 275.046 0.593 124.308 28.636 0.331 323.406 Approx polarizability: 822.907 2.257 201.029 229.639 1.679 686.925 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000067900 -0.000002670 -0.000206292 2 6 -0.000090105 -0.000003142 -0.000095853 3 6 -0.000155434 -0.000001478 0.000128330 4 6 0.000516467 -0.000000349 -0.000329744 5 6 -0.000300276 0.000005026 0.000024403 6 7 0.000451984 0.000005410 0.000330141 7 1 0.000019617 -0.000000945 -0.000176968 8 1 -0.000122429 0.000003152 0.000087989 9 1 0.000158513 -0.000000247 0.000067395 10 1 -0.000181044 -0.000001301 0.000135738 11 1 -0.000140248 -0.000004640 0.000220553 12 46 0.000043511 -0.000001026 -0.000105630 13 46 0.000335319 0.000018216 -0.000022804 14 46 -0.000588849 -0.000038059 0.000008159 15 46 -0.000014925 0.000022052 -0.000065417 ------------------------------------------------------------------- Cartesian Forces: Max 0.000588849 RMS 0.000186662 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Max difference between analytic and numerical Dipole moment IMax= 1 EMax= 8.34D-04 Max difference between off-diagonal Polarizability IMax= 1 JMax= 3 EMax= 5.85D-02 Max difference between analytic and numerical Polarizability IMax= 6 EMax= 2.96D-01 Max difference between off-diagonal HyperPolarizability IMax= 1 JMax= 3 KMax= 3 EMax= 6.33D+00 Final packed hyperpolarizability: K= 1 block: 1 1 0.140364D+04 K= 2 block: 1 2 1 0.294880D+01 2 0.311193D+03 0.486793D+01 K= 3 block: 1 2 3 1 -0.536159D+03 2 -0.301563D+01 -0.444179D+03 3 -0.122533D+04 -0.886194D+01 -0.108342D+04 Max difference between off-diagonal Polar Derivs IMax= 1 JMax= 3 KMax= 36 EMax= 4.54D-02 Full mass-weighted force constant matrix: Low frequencies --- -25.3980 -8.0773 -3.2696 -0.0003 -0.0003 0.0002 Low frequencies --- 2.9968 5.1117 37.3388 ****** 2 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 9.0789635 29.5690065 3.0793182 Diagonal vibrational hyperpolarizability: -189.9867076 4.6220660 -157.7201456 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 -- -25.3805 -7.5944 37.3324 Red. masses -- 73.7414 3.8593 13.2180 Frc consts -- 0.0280 0.0001 0.0109 IR Inten -- 0.0123 0.0106 0.9994 Raman Activ -- 0.0349 2.5462 0.3408 Depolar (P) -- 0.7407 0.7500 0.7496 Depolar (U) -- 0.8510 0.8571 0.8569 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.08 0.00 0.00 0.22 0.00 0.00 0.00 0.00 2 6 0.00 0.13 0.00 0.00 0.22 0.00 0.00 0.27 0.00 3 6 0.00 0.20 0.00 0.00 -0.04 0.00 0.00 0.38 0.00 4 6 0.00 0.22 0.00 0.00 -0.28 0.00 0.00 0.19 0.00 5 6 0.00 0.17 0.00 0.00 -0.25 0.00 0.00 -0.07 0.00 6 7 0.00 0.09 0.00 0.00 -0.01 0.00 0.00 -0.16 0.00 7 1 0.00 0.24 0.00 0.00 -0.05 0.00 0.00 0.59 0.00 8 1 0.00 0.03 0.00 0.00 0.42 0.00 0.00 -0.08 0.00 9 1 0.00 0.12 0.00 0.00 0.41 0.00 0.00 0.40 0.00 10 1 0.00 0.27 0.00 0.00 -0.48 0.00 0.00 0.26 0.00 11 1 0.00 0.17 0.00 0.00 -0.43 0.00 0.00 -0.20 0.00 12 46 0.00 -0.11 0.00 0.00 -0.01 0.00 0.00 -0.24 0.00 13 46 0.00 -0.28 0.00 0.00 -0.03 0.00 0.00 0.16 0.00 14 46 0.00 0.66 0.00 0.00 0.02 0.00 0.00 0.00 0.00 15 46 0.00 -0.39 0.00 0.00 0.03 0.00 0.00 0.00 0.00 4 5 6 A A A Frequencies -- 44.1398 57.1961 96.6688 Red. masses -- 35.0642 9.7853 34.2109 Frc consts -- 0.0403 0.0189 0.1884 IR Inten -- 0.1443 0.6506 0.2738 Raman Activ -- 3.8339 4.8326 3.9999 Depolar (P) -- 0.5886 0.6467 0.4695 Depolar (U) -- 0.7411 0.7855 0.6389 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 -0.04 0.15 -0.01 0.06 -0.06 0.00 0.29 2 6 -0.10 -0.01 -0.04 0.28 -0.01 0.07 0.02 0.00 0.30 3 6 -0.18 0.00 0.10 0.34 0.00 -0.04 0.06 0.00 0.23 4 6 -0.10 0.00 0.24 0.27 0.01 -0.15 0.02 0.00 0.16 5 6 0.07 0.00 0.24 0.14 0.01 -0.15 -0.07 0.00 0.16 6 7 0.15 0.00 0.10 0.08 0.00 -0.04 -0.10 0.00 0.21 7 1 -0.31 -0.01 0.10 0.44 0.00 -0.04 0.12 0.00 0.23 8 1 0.13 0.00 -0.14 0.10 -0.01 0.15 -0.10 0.00 0.36 9 1 -0.16 -0.01 -0.15 0.33 -0.01 0.15 0.05 0.00 0.35 10 1 -0.16 0.00 0.36 0.32 0.01 -0.24 0.05 0.00 0.10 11 1 0.13 0.01 0.33 0.10 0.01 -0.23 -0.11 0.00 0.11 12 46 0.28 0.00 0.07 -0.03 0.00 -0.05 -0.06 0.00 0.11 13 46 -0.09 0.00 0.09 0.03 0.00 -0.06 0.36 0.00 -0.03 14 46 0.13 0.00 -0.29 -0.02 0.00 0.01 -0.06 0.00 0.03 15 46 -0.31 0.00 0.05 -0.13 0.00 0.14 -0.22 0.00 -0.28 7 8 9 A A A Frequencies -- 132.5003 136.1566 153.4853 Red. masses -- 5.8675 11.0657 17.9077 Frc consts -- 0.0607 0.1209 0.2486 IR Inten -- 0.0863 0.7674 0.0803 Raman Activ -- 4.3159 3.0500 7.3634 Depolar (P) -- 0.7500 0.7459 0.2708 Depolar (U) -- 0.8571 0.8545 0.4262 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.27 0.00 -0.20 0.00 0.17 0.02 0.00 -0.29 2 6 0.00 -0.04 0.00 0.01 0.00 0.18 0.02 0.00 -0.30 3 6 0.00 -0.25 0.00 0.11 0.00 0.00 0.02 0.00 -0.30 4 6 0.00 -0.03 0.00 0.00 0.00 -0.17 0.03 0.00 -0.28 5 6 0.00 0.27 0.00 -0.21 0.00 -0.16 0.04 0.00 -0.27 6 7 0.00 0.34 0.00 -0.30 0.00 0.00 0.04 0.00 -0.24 7 1 0.00 -0.55 0.00 0.27 -0.01 0.00 0.01 0.00 -0.30 8 1 0.00 0.40 0.00 -0.29 0.00 0.30 0.04 0.00 -0.31 9 1 0.00 -0.15 0.00 0.09 0.00 0.32 0.02 0.00 -0.29 10 1 0.00 -0.13 0.00 0.08 0.00 -0.32 0.02 0.00 -0.26 11 1 0.00 0.40 0.00 -0.29 0.00 -0.29 0.04 0.00 -0.28 12 46 0.00 -0.09 0.00 -0.10 0.00 -0.02 0.04 0.00 -0.06 13 46 0.00 0.03 0.00 0.03 0.00 0.13 0.01 0.00 0.23 14 46 0.00 -0.01 0.00 0.12 0.00 -0.14 0.05 0.00 0.15 15 46 0.00 0.00 0.00 0.03 0.00 0.03 -0.12 0.00 -0.12 10 11 12 A A A Frequencies -- 183.1200 221.3932 243.8986 Red. masses -- 15.7956 15.8750 23.0466 Frc consts -- 0.3121 0.4584 0.8077 IR Inten -- 0.8120 0.1606 0.9178 Raman Activ -- 9.3782 11.0099 38.7145 Depolar (P) -- 0.3620 0.1257 0.3316 Depolar (U) -- 0.5315 0.2233 0.4980 Atom AN X Y Z X Y Z X Y Z 1 6 -0.18 0.00 0.25 -0.22 0.00 0.06 -0.08 0.00 -0.21 2 6 0.01 0.00 0.27 -0.02 0.00 0.07 -0.03 0.00 -0.23 3 6 0.10 0.00 0.12 0.08 0.00 -0.10 0.02 0.00 -0.31 4 6 -0.01 0.00 -0.05 -0.01 0.00 -0.25 0.01 0.00 -0.31 5 6 -0.20 0.00 -0.04 -0.21 0.00 -0.23 -0.02 0.00 -0.29 6 7 -0.27 0.00 0.08 -0.29 0.00 -0.06 -0.07 0.00 -0.16 7 1 0.24 0.00 0.11 0.22 0.00 -0.10 0.05 0.00 -0.31 8 1 -0.27 0.00 0.38 -0.29 0.00 0.17 -0.07 0.00 -0.23 9 1 0.08 0.00 0.39 0.05 0.00 0.21 0.00 0.00 -0.18 10 1 0.07 0.00 -0.19 0.05 0.00 -0.38 0.01 0.00 -0.32 11 1 -0.27 0.00 -0.14 -0.29 0.00 -0.35 -0.06 0.00 -0.36 12 46 0.11 0.00 -0.05 0.22 0.00 0.03 -0.04 0.00 0.36 13 46 -0.14 0.00 -0.12 0.05 0.00 0.02 -0.02 0.00 -0.15 14 46 0.15 0.00 0.16 -0.22 0.00 -0.03 0.10 0.00 -0.01 15 46 -0.05 0.00 -0.07 0.04 0.00 0.04 -0.02 0.00 -0.01 13 14 15 A A A Frequencies -- 399.6436 448.7558 652.5018 Red. masses -- 2.5994 3.6818 6.9973 Frc consts -- 0.2446 0.4369 1.7553 IR Inten -- 0.2557 1.8935 2.4300 Raman Activ -- 0.3686 0.3778 52.1938 Depolar (P) -- 0.7494 0.7498 0.6202 Depolar (U) -- 0.8568 0.8570 0.7656 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.19 0.00 0.00 -0.08 0.00 -0.23 0.00 0.03 2 6 0.00 -0.19 0.00 0.00 -0.17 0.00 -0.24 0.00 -0.01 3 6 0.00 -0.01 0.00 0.00 0.25 0.00 0.01 0.00 -0.38 4 6 0.00 0.20 0.00 0.00 -0.16 0.00 0.28 0.00 0.02 5 6 0.00 -0.19 0.00 0.00 -0.09 0.00 0.20 0.00 0.07 6 7 0.00 -0.01 0.00 0.00 0.30 0.00 0.00 0.00 0.38 7 1 0.00 -0.01 0.00 0.00 0.59 0.00 -0.02 0.00 -0.38 8 1 0.00 0.51 0.00 0.00 -0.23 0.00 -0.05 0.00 -0.24 9 1 0.00 -0.39 0.00 0.00 -0.40 0.00 -0.06 0.00 0.32 10 1 0.00 0.43 0.00 0.00 -0.38 0.00 0.12 0.00 0.33 11 1 0.00 -0.50 0.00 0.00 -0.26 0.00 0.01 0.00 -0.23 12 46 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.02 13 46 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 46 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 46 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 666.4589 716.6320 781.9092 Red. masses -- 6.3945 1.6498 1.7377 Frc consts -- 1.6734 0.4992 0.6260 IR Inten -- 0.8984 45.6869 44.8979 Raman Activ -- 6.5948 0.7835 0.5299 Depolar (P) -- 0.7168 0.7487 0.7500 Depolar (U) -- 0.8351 0.8563 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.00 0.23 0.00 0.08 0.00 0.00 0.12 0.00 2 6 -0.25 0.00 0.25 0.00 -0.12 0.00 0.00 -0.03 0.00 3 6 -0.15 0.00 -0.02 0.00 0.06 0.00 0.00 0.13 0.00 4 6 -0.23 0.00 -0.24 0.00 -0.13 0.00 0.00 -0.02 0.00 5 6 0.23 0.00 -0.23 0.00 0.07 0.00 0.00 0.11 0.00 6 7 0.14 0.00 0.02 0.00 -0.11 0.00 0.00 -0.14 0.00 7 1 0.27 0.00 -0.03 0.00 0.54 0.00 0.00 -0.38 0.00 8 1 0.28 0.00 0.12 0.00 0.53 0.00 0.00 -0.14 0.00 9 1 -0.34 0.00 0.10 0.00 0.17 0.00 0.00 -0.62 0.00 10 1 -0.33 0.00 -0.05 0.00 0.18 0.00 0.00 -0.61 0.00 11 1 0.29 0.00 -0.17 0.00 0.55 0.00 0.00 -0.13 0.00 12 46 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 46 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 46 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 46 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 897.1525 958.1111 1006.4118 Red. masses -- 1.2578 1.3594 1.4388 Frc consts -- 0.5965 0.7352 0.8586 IR Inten -- 1.5514 1.0666 0.4492 Raman Activ -- 2.1548 1.9673 1.2201 Depolar (P) -- 0.7498 0.7496 0.7494 Depolar (U) -- 0.8570 0.8569 0.8567 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.08 0.00 0.00 -0.10 0.00 0.00 -0.11 0.00 2 6 0.00 -0.07 0.00 0.00 0.02 0.00 0.00 0.10 0.00 3 6 0.00 0.00 0.00 0.00 0.08 0.00 0.00 0.02 0.00 4 6 0.00 0.06 0.00 0.00 0.05 0.00 0.00 -0.10 0.00 5 6 0.00 0.09 0.00 0.00 -0.11 0.00 0.00 0.09 0.00 6 7 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.00 0.00 7 1 0.00 0.02 0.00 0.00 -0.51 0.00 0.00 -0.10 0.00 8 1 0.00 0.46 0.00 0.00 0.54 0.00 0.00 0.54 0.00 9 1 0.00 0.51 0.00 0.00 -0.08 0.00 0.00 -0.49 0.00 10 1 0.00 -0.49 0.00 0.00 -0.25 0.00 0.00 0.50 0.00 11 1 0.00 -0.51 0.00 0.00 0.59 0.00 0.00 -0.41 0.00 12 46 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 46 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 46 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 46 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 1017.0145 1043.8415 1054.0842 Red. masses -- 6.8944 1.3518 4.6608 Frc consts -- 4.2015 0.8678 3.0511 IR Inten -- 3.8970 0.4092 2.5697 Raman Activ -- 329.9558 0.0758 2.4325 Depolar (P) -- 0.3327 0.7498 0.2330 Depolar (U) -- 0.4993 0.8570 0.3779 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.00 0.10 0.00 -0.03 0.00 -0.15 0.00 -0.15 2 6 0.28 0.00 -0.17 0.00 0.09 0.00 0.08 0.00 -0.11 3 6 -0.01 0.00 -0.22 0.00 -0.12 0.00 -0.01 0.00 0.33 4 6 -0.28 0.00 -0.16 0.00 0.08 0.00 -0.07 0.00 -0.08 5 6 -0.21 0.00 0.11 0.00 -0.02 0.00 0.17 0.00 -0.18 6 7 -0.01 0.00 0.37 0.00 -0.01 0.00 -0.01 0.00 0.27 7 1 -0.02 0.00 -0.25 0.00 0.68 0.00 -0.06 0.00 0.35 8 1 0.21 0.00 0.18 0.00 0.20 0.00 -0.03 0.00 -0.37 9 1 0.27 0.00 -0.27 0.00 -0.50 0.00 -0.05 0.00 -0.33 10 1 -0.28 0.00 -0.23 0.00 -0.46 0.00 0.03 0.00 -0.24 11 1 -0.22 0.00 0.16 0.00 0.13 0.00 -0.01 0.00 -0.50 12 46 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 46 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 46 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 46 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1083.5691 1089.2663 1197.8970 Red. masses -- 2.0001 1.7988 1.0828 Frc consts -- 1.3836 1.2575 0.9155 IR Inten -- 1.6939 2.1032 2.7598 Raman Activ -- 16.9874 3.0439 5.2769 Depolar (P) -- 0.5556 0.5602 0.6150 Depolar (U) -- 0.7143 0.7181 0.7616 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.00 0.03 -0.05 0.00 -0.10 0.00 0.00 0.00 2 6 -0.13 0.00 -0.02 -0.09 0.00 0.05 -0.02 0.00 -0.03 3 6 -0.02 0.00 0.05 0.10 0.00 0.02 0.06 0.00 0.00 4 6 0.16 0.00 0.00 -0.06 0.00 -0.07 -0.02 0.00 0.04 5 6 -0.13 0.00 0.00 -0.08 0.00 0.10 -0.01 0.00 0.00 6 7 -0.02 0.00 0.04 0.10 0.00 0.02 -0.02 0.00 0.00 7 1 -0.09 0.00 0.06 0.57 0.00 0.02 0.68 0.00 -0.01 8 1 0.23 0.00 -0.08 0.14 0.00 -0.43 -0.06 0.00 0.09 9 1 -0.40 0.00 -0.50 -0.01 0.00 0.22 -0.23 0.00 -0.42 10 1 0.37 0.00 -0.39 0.11 0.00 -0.42 -0.24 0.00 0.46 11 1 -0.29 0.00 -0.23 0.09 0.00 0.38 -0.08 0.00 -0.12 12 46 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 46 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 46 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 46 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1238.4134 1313.0782 1381.9009 Red. masses -- 1.2017 8.3051 1.2230 Frc consts -- 1.0859 8.4368 1.3761 IR Inten -- 3.6537 0.4867 3.5005 Raman Activ -- 58.7693 13.9447 0.4164 Depolar (P) -- 0.2200 0.2386 0.3836 Depolar (U) -- 0.3606 0.3853 0.5545 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 0.05 -0.21 0.00 0.30 -0.01 0.00 0.05 2 6 0.00 0.00 -0.05 -0.11 0.00 -0.22 0.01 0.00 0.02 3 6 0.00 0.00 0.00 0.25 0.00 -0.01 0.07 0.00 0.00 4 6 0.01 0.00 -0.04 -0.12 0.00 0.22 0.02 0.00 -0.02 5 6 0.07 0.00 0.04 -0.23 0.00 -0.27 -0.03 0.00 -0.07 6 7 -0.01 0.00 -0.01 0.42 0.00 0.00 -0.06 0.00 0.01 7 1 0.00 0.00 0.00 -0.44 0.00 -0.01 -0.32 0.00 0.01 8 1 -0.30 0.00 0.43 -0.15 0.00 0.22 0.33 0.00 -0.48 9 1 -0.21 0.00 -0.43 0.03 0.00 0.03 -0.12 0.00 -0.23 10 1 0.17 0.00 -0.36 0.04 0.00 -0.10 -0.15 0.00 0.32 11 1 0.35 0.00 0.45 -0.19 0.00 -0.25 0.34 0.00 0.48 12 46 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 46 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 46 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 46 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1471.1498 1498.8370 1604.1729 Red. masses -- 2.0927 1.8376 5.4838 Frc consts -- 2.6685 2.4322 8.3144 IR Inten -- 23.5820 35.4732 5.4968 Raman Activ -- 7.5976 14.4770 10.9303 Depolar (P) -- 0.3099 0.7273 0.6750 Depolar (U) -- 0.4731 0.8421 0.8059 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 -0.07 0.08 0.00 -0.11 0.16 0.00 -0.09 2 6 0.04 0.00 0.16 -0.09 0.00 -0.05 -0.23 0.00 -0.09 3 6 0.07 0.00 -0.01 0.01 0.00 0.08 0.42 0.00 0.00 4 6 0.00 0.00 -0.15 0.09 0.00 -0.10 -0.22 0.00 0.07 5 6 -0.03 0.00 0.12 -0.10 0.00 -0.06 0.17 0.00 0.10 6 7 0.12 0.00 -0.02 0.03 0.00 0.07 -0.20 0.00 0.00 7 1 -0.56 0.00 -0.01 -0.07 0.00 0.10 -0.59 0.00 0.01 8 1 -0.20 0.00 0.08 -0.32 0.00 0.54 -0.06 0.00 0.27 9 1 -0.29 0.00 -0.41 0.11 0.00 0.35 -0.09 0.00 0.23 10 1 -0.23 0.00 0.25 -0.18 0.00 0.44 -0.11 0.00 -0.21 11 1 -0.32 0.00 -0.27 0.16 0.00 0.36 -0.05 0.00 -0.25 12 46 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 46 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 46 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 46 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1630.1596 2983.9799 3213.9522 Red. masses -- 5.1979 1.1011 1.0878 Frc consts -- 8.1384 5.7766 6.6205 IR Inten -- 4.8677 15.0571 0.1069 Raman Activ -- 202.1058 248.7244 37.7718 Depolar (P) -- 0.5204 0.4693 0.6892 Depolar (U) -- 0.6846 0.6388 0.8160 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 -0.28 0.00 0.00 0.00 0.03 0.00 0.02 2 6 0.08 0.00 0.30 0.00 0.00 0.00 -0.04 0.00 0.02 3 6 0.01 0.00 -0.16 0.00 0.00 0.00 0.00 0.00 -0.06 4 6 -0.09 0.00 0.29 0.00 0.00 0.00 0.02 0.00 0.01 5 6 -0.07 0.00 -0.26 -0.08 0.00 0.05 0.00 0.00 0.00 6 7 0.01 0.00 0.11 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.03 0.00 -0.19 0.00 0.00 0.00 0.01 0.00 0.67 8 1 -0.31 0.00 0.26 0.01 0.00 0.00 -0.37 0.00 -0.23 9 1 -0.27 0.00 -0.30 0.00 0.00 0.00 0.44 0.00 -0.24 10 1 0.24 0.00 -0.30 -0.04 0.00 -0.01 -0.28 0.00 -0.15 11 1 0.27 0.00 0.18 0.83 0.00 -0.55 -0.01 0.00 0.01 12 46 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 46 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 46 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 46 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 3221.9626 3237.2948 3249.0121 Red. masses -- 1.0918 1.0959 1.1017 Frc consts -- 6.6775 6.7667 6.8520 IR Inten -- 3.7465 12.5314 16.3118 Raman Activ -- 54.7341 78.8136 325.4937 Depolar (P) -- 0.7494 0.6970 0.1359 Depolar (U) -- 0.8567 0.8214 0.2393 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 -0.04 -0.02 0.00 -0.02 -0.03 0.00 -0.02 2 6 0.02 0.00 -0.01 -0.03 0.00 0.02 -0.06 0.00 0.03 3 6 0.00 0.00 -0.04 0.00 0.00 -0.02 0.00 0.00 0.05 4 6 0.02 0.00 0.02 -0.06 0.00 -0.03 0.03 0.00 0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 0.00 0.50 0.00 0.00 0.24 -0.01 0.00 -0.48 8 1 0.64 0.00 0.41 0.28 0.00 0.18 0.29 0.00 0.19 9 1 -0.20 0.00 0.11 0.41 0.00 -0.23 0.60 0.00 -0.33 10 1 -0.30 0.00 -0.16 0.69 0.00 0.36 -0.36 0.00 -0.19 11 1 -0.01 0.00 0.01 0.02 0.00 -0.01 -0.01 0.00 0.01 12 46 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 46 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 46 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 46 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 46 and mass 105.90320 Atom 13 has atomic number 46 and mass 105.90320 Atom 14 has atomic number 46 and mass 105.90320 Atom 15 has atomic number 46 and mass 105.90320 Molecular mass: 502.65500 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 4826.648457096.73534********** X 0.20940 0.97782 -0.00425 Y 0.00174 0.00397 0.99999 Z 0.97783 -0.20941 -0.00087 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01794 0.01220 0.00726 Rotational constants (GHZ): 0.37391 0.25431 0.15136 2 imaginary frequencies ignored. Zero-point vibrational energy 241424.7 (Joules/Mol) 57.70188 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 53.71 63.51 82.29 139.08 190.64 (Kelvin) 195.90 220.83 263.47 318.54 350.92 575.00 645.66 938.80 958.88 1031.07 1124.99 1290.80 1378.51 1448.00 1463.26 1501.85 1516.59 1559.01 1567.21 1723.50 1781.80 1889.22 1988.24 2116.65 2156.49 2308.04 2345.43 4293.28 4624.15 4635.68 4657.74 4674.60 Zero-point correction= 0.091954 (Hartree/Particle) Thermal correction to Energy= 0.103019 Thermal correction to Enthalpy= 0.103963 Thermal correction to Gibbs Free Energy= 0.048985 Sum of electronic and zero-point Energies= -755.135919 Sum of electronic and thermal Energies= -755.124853 Sum of electronic and thermal Enthalpies= -755.123909 Sum of electronic and thermal Free Energies= -755.178887 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 64.645 34.956 115.711 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.531 Rotational 0.889 2.981 34.367 Vibrational 62.868 28.994 36.812 Vibration 1 0.594 1.982 5.396 Vibration 2 0.595 1.980 5.064 Vibration 3 0.596 1.975 4.552 Vibration 4 0.603 1.952 3.520 Vibration 5 0.613 1.921 2.909 Vibration 6 0.614 1.917 2.857 Vibration 7 0.619 1.899 2.629 Vibration 8 0.631 1.863 2.296 Vibration 9 0.648 1.809 1.948 Vibration 10 0.659 1.773 1.774 Vibration 11 0.766 1.471 0.964 Vibration 12 0.808 1.364 0.800 Q Log10(Q) Ln(Q) Total Bot 0.293993D-22 -22.531662 -51.881070 Total V=0 0.580848D+20 19.764062 45.508435 Vib (Bot) 0.917446D-38 -38.037419 -87.584395 Vib (Bot) 1 0.554330D+01 0.743769 1.712590 Vib (Bot) 2 0.468587D+01 0.670790 1.544552 Vib (Bot) 3 0.361158D+01 0.557698 1.284146 Vib (Bot) 4 0.212434D+01 0.327225 0.753463 Vib (Bot) 5 0.153763D+01 0.186852 0.430242 Vib (Bot) 6 0.149492D+01 0.174619 0.402075 Vib (Bot) 7 0.131975D+01 0.120493 0.277445 Vib (Bot) 8 0.109564D+01 0.039666 0.091335 Vib (Bot) 9 0.892927D+00 -0.049184 -0.113251 Vib (Bot) 10 0.802506D+00 -0.095552 -0.220016 Vib (Bot) 11 0.446105D+00 -0.350563 -0.807202 Vib (Bot) 12 0.382525D+00 -0.417340 -0.960961 Vib (V=0) 0.181261D+05 4.258305 9.805110 Vib (V=0) 1 0.606581D+01 0.782889 1.802667 Vib (V=0) 2 0.521247D+01 0.717044 1.651054 Vib (V=0) 3 0.414603D+01 0.617632 1.422151 Vib (V=0) 4 0.268239D+01 0.428522 0.986709 Vib (V=0) 5 0.211688D+01 0.325697 0.749944 Vib (V=0) 6 0.207632D+01 0.317295 0.730599 Vib (V=0) 7 0.191129D+01 0.281328 0.647781 Vib (V=0) 8 0.170433D+01 0.231554 0.533174 Vib (V=0) 9 0.152339D+01 0.182810 0.420935 Vib (V=0) 10 0.144552D+01 0.160025 0.368472 Vib (V=0) 11 0.117008D+01 0.068216 0.157073 Vib (V=0) 12 0.112954D+01 0.052903 0.121814 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.442956D+09 8.646360 19.908980 Rotational 0.723431D+07 6.859397 15.794345 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012444 -0.000001820 -0.000011263 2 6 -0.000000714 -0.000002949 0.000015900 3 6 -0.000026287 -0.000001047 -0.000001400 4 6 0.000012819 -0.000000197 -0.000032828 5 6 0.000048011 0.000000454 0.000081915 6 7 -0.000011822 0.000004352 -0.000053749 7 1 0.000001042 -0.000000850 -0.000001454 8 1 -0.000007257 0.000003211 0.000004475 9 1 -0.000002313 -0.000000187 -0.000003294 10 1 -0.000003193 -0.000001085 0.000003090 11 1 0.000003270 -0.000000802 -0.000006369 12 46 0.000006689 -0.000000667 -0.000049503 13 46 0.000030290 0.000018134 0.000031125 14 46 -0.000049875 -0.000038441 0.000024306 15 46 -0.000013104 0.000021895 -0.000000951 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081915 RMS 0.000023400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000064369 RMS 0.000012331 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.00361 0.00000 0.00239 0.00553 0.01017 Eigenvalues --- 0.01114 0.01479 0.01719 0.02018 0.02049 Eigenvalues --- 0.02432 0.02481 0.02568 0.02627 0.03070 Eigenvalues --- 0.03987 0.04903 0.06489 0.06929 0.10136 Eigenvalues --- 0.10944 0.11151 0.12328 0.12779 0.13173 Eigenvalues --- 0.13965 0.20165 0.20901 0.29342 0.31253 Eigenvalues --- 0.36426 0.36698 0.36863 0.36932 0.40546 Eigenvalues --- 0.41174 0.47822 0.49081 0.515711000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.003612 Eigenvector: 1 R1 0.00004 R2 0.00004 R3 -0.00001 R4 0.00002 R5 0.00000 R6 -0.00002 R7 0.00000 R8 -0.00004 R9 0.00000 R10 -0.00009 R11 0.00016 R12 0.00045 R13 0.00057 R14 0.00397 R15 -0.00515 R16 -0.00009 R17 0.00103 R18 0.00038 R19 0.00041 A1 -0.00006 A2 0.00002 A3 0.00004 A4 0.00006 A5 0.00002 A6 -0.00007 A7 -0.00002 A8 0.00004 A9 -0.00003 A10 -0.00008 A11 0.00006 A12 0.00001 A13 0.00015 A14 -0.00015 A15 0.00000 A16 -0.00006 A17 0.00005 A18 -0.00056 A19 -0.00073 A20 -0.00025 A21 0.00003 A22 0.00065 A23 0.00065 A24 -0.00103 A25 0.00122 A26 0.00179 A27 -0.00026 A28 0.00281 A29 0.80931 D1 0.01058 D2 0.00446 D3 0.01694 D4 0.01082 D5 -0.01437 D6 -0.08589 D7 -0.07977 D8 0.33260 D9 0.11914 D10 -0.02043 D11 -0.09196 D12 -0.08583 D13 0.32654 D14 0.11308 D15 -0.00013 D16 -0.00265 D17 0.00611 D18 0.00359 D19 -0.00604 D20 -0.00262 D21 -0.00352 D22 -0.00010 D23 0.00233 D24 0.00868 D25 -0.00102 D26 0.00533 D27 0.00778 D28 0.08411 D29 0.07353 D30 -0.14263 D31 0.04844 D32 0.00175 D33 0.07808 D34 0.06750 D35 -0.14866 D36 0.04241 Quadratic step=4.444D-01 exceeds max=3.000D-01 adjusted using Lamda=-4.713D-07. Angle between NR and scaled steps= 0.99 degrees. Angle between quadratic step and forces= 88.04 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02980702 RMS(Int)= 0.00069042 Iteration 2 RMS(Cart)= 0.00047677 RMS(Int)= 0.00044264 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00044264 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64761 0.00001 0.00000 0.00004 0.00003 2.64764 R2 2.57953 0.00000 0.00000 0.00000 -0.00012 2.57941 R3 2.05195 0.00000 0.00000 0.00002 0.00002 2.05196 R4 2.66233 -0.00001 0.00000 -0.00005 0.00007 2.66239 R5 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R6 2.65789 0.00002 0.00000 0.00005 0.00017 2.65807 R7 2.05300 0.00000 0.00000 0.00000 0.00000 2.05300 R8 2.65245 -0.00003 0.00000 -0.00010 -0.00010 2.65235 R9 2.05120 0.00000 0.00000 0.00000 0.00000 2.05119 R10 2.56828 0.00006 0.00000 0.00014 0.00002 2.56830 R11 2.07507 0.00001 0.00000 0.00007 0.00007 2.07514 R12 3.96712 0.00002 0.00000 0.00013 0.00013 3.96725 R13 8.76874 0.00000 0.00000 -0.00009 -0.00010 8.76864 R14 7.42128 -0.00003 0.00000 -0.00141 -0.00132 7.41996 R15 7.59116 -0.00001 0.00000 -0.00092 -0.00084 7.59032 R16 4.81083 -0.00002 0.00000 -0.00014 -0.00016 4.81066 R17 4.87226 -0.00001 0.00000 -0.00080 -0.00075 4.87151 R18 4.90975 -0.00003 0.00000 -0.00058 -0.00056 4.90919 R19 4.98234 -0.00001 0.00000 -0.00033 -0.00061 4.98173 A1 2.13320 0.00000 0.00000 0.00007 -0.00020 2.13299 A2 2.11792 -0.00001 0.00000 -0.00012 0.00001 2.11794 A3 2.03207 0.00001 0.00000 0.00006 0.00019 2.03226 A4 2.07689 0.00000 0.00000 -0.00002 -0.00005 2.07684 A5 2.08738 0.00000 0.00000 -0.00002 0.00000 2.08737 A6 2.11892 0.00000 0.00000 0.00004 0.00005 2.11898 A7 2.07068 0.00001 0.00000 0.00000 0.00010 2.07077 A8 2.10584 0.00000 0.00000 0.00005 0.00000 2.10584 A9 2.10667 -0.00001 0.00000 -0.00005 -0.00010 2.10657 A10 2.08143 0.00000 0.00000 0.00002 -0.00001 2.08142 A11 2.11796 0.00000 0.00000 -0.00004 -0.00003 2.11793 A12 2.08379 0.00000 0.00000 0.00002 0.00004 2.08383 A13 2.12992 0.00000 0.00000 0.00003 -0.00024 2.12968 A14 2.12351 0.00001 0.00000 0.00003 0.00017 2.12368 A15 2.02975 0.00000 0.00000 -0.00006 0.00007 2.02983 A16 2.07426 -0.00001 0.00000 -0.00009 0.00041 2.07466 A17 2.04955 0.00000 0.00000 -0.00042 -0.00062 2.04893 A18 2.09999 0.00001 0.00000 -0.00022 -0.00048 2.09951 A19 2.69394 0.00000 0.00000 -0.00026 -0.00206 2.69188 A20 2.91297 0.00000 0.00000 0.00118 -0.00209 2.91088 A21 2.15937 0.00001 0.00000 0.00050 0.00020 2.15957 A22 2.10894 0.00000 0.00000 0.00031 0.00007 2.10901 A23 1.51499 0.00001 0.00000 0.00037 0.00089 1.51588 A24 0.83879 0.00001 0.00000 0.00007 0.00119 0.83997 A25 1.32060 0.00001 0.00000 0.00016 0.00007 1.32068 A26 1.27017 0.00000 0.00000 -0.00004 -0.00011 1.27005 A27 1.77591 0.00001 0.00000 0.00023 0.00021 1.77612 A28 3.47898 -0.00001 0.00000 -0.00055 -0.00070 3.47828 A29 3.12949 -0.00005 0.00000 -0.01456 -0.01452 3.11497 D1 -0.00008 0.00000 0.00000 -0.00036 -0.00038 -0.00046 D2 3.14151 0.00000 0.00000 0.00032 0.00031 -3.14137 D3 3.14153 0.00000 0.00000 -0.00113 -0.00114 3.14039 D4 -0.00007 0.00000 0.00000 -0.00044 -0.00045 -0.00052 D5 0.00014 0.00000 0.00000 0.00045 0.00050 0.00065 D6 -3.14100 0.00000 0.00000 0.00659 0.00659 -3.13442 D7 -3.14098 0.00001 0.00000 0.00402 0.00403 -3.13694 D8 -3.14040 -0.00002 0.00000 -0.06385 -0.06381 3.07898 D9 -0.02344 -0.00001 0.00000 0.19133 0.19124 0.16780 D10 -3.14147 0.00000 0.00000 0.00118 0.00123 -3.14024 D11 0.00058 0.00000 0.00000 0.00732 0.00731 0.00789 D12 0.00060 0.00001 0.00000 0.00475 0.00476 0.00536 D13 0.00118 -0.00001 0.00000 -0.06312 -0.06309 -0.06191 D14 3.11814 0.00000 0.00000 0.19206 0.19197 -2.97308 D15 -0.00001 0.00000 0.00000 -0.00010 -0.00012 -0.00012 D16 3.14158 0.00000 0.00000 0.00017 0.00018 -3.14142 D17 -3.14159 0.00000 0.00000 -0.00080 -0.00082 3.14078 D18 0.00000 0.00000 0.00000 -0.00052 -0.00053 -0.00053 D19 0.00002 0.00000 0.00000 0.00045 0.00046 0.00049 D20 -3.14157 0.00000 0.00000 -0.00002 0.00000 -3.14157 D21 -3.14157 0.00000 0.00000 0.00018 0.00017 -3.14139 D22 0.00002 0.00000 0.00000 -0.00030 -0.00029 -0.00027 D23 0.00004 0.00000 0.00000 -0.00038 -0.00035 -0.00031 D24 3.14136 0.00000 0.00000 0.00098 0.00100 -3.14083 D25 -3.14155 0.00000 0.00000 0.00009 0.00010 -3.14144 D26 -0.00023 0.00000 0.00000 0.00144 0.00146 0.00123 D27 -0.00012 0.00000 0.00000 -0.00007 -0.00013 -0.00025 D28 3.14099 0.00000 0.00000 -0.00662 -0.00663 3.13436 D29 3.14099 -0.00001 0.00000 -0.00366 -0.00368 3.13731 D30 3.14101 0.00001 0.00000 0.02780 0.02785 -3.11432 D31 3.13429 0.00000 0.00000 0.05811 0.05817 -3.09073 D32 -3.14145 0.00000 0.00000 -0.00136 -0.00142 3.14032 D33 -0.00034 0.00000 0.00000 -0.00791 -0.00791 -0.00825 D34 -0.00034 -0.00001 0.00000 -0.00495 -0.00497 -0.00531 D35 -0.00032 0.00001 0.00000 0.02651 0.02657 0.02625 D36 -0.00705 0.00000 0.00000 0.05682 0.05688 0.04984 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.164814 0.001800 NO RMS Displacement 0.029878 0.001200 NO Predicted change in Energy=-1.479077D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-M17\Freq\RB3LYP\LANL2DZ\C5H5N1Pd4\VNAMENSKIY\20-Jan-2008\0\\# N Geom=AllCheck Guess=Read SCRF=Check GenChk RB3LYP/LANL2DZ Freq\\Titl e Card Required\\0,1\C,0.1279018209,-0.000385972,-0.1275503973\C,0.102 0347747,0.0003891426,1.273263431\C,1.3214555983,0.0009635766,1.9788492 078\C,2.5231948227,0.0007282602,1.2480568932\C,2.473056257,-0.00003675 88,-0.1546638123\N,1.2959286832,-0.0005143967,-0.8339641409\H,1.332851 3574,0.0015776717,3.0651925158\H,-0.7888456876,-0.0009042717,-0.709470 0963\H,-0.851451091,0.0005429223,1.7918261408\H,3.4873451986,0.0011313 196,1.7466612559\H,3.3864493251,-0.0000251321,-0.7641697341\Pd,1.15919 32382,-0.0006121761,-2.9288169392\Pd,1.2275172125,-0.0006427191,-5.473 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