Entering Link 1 = C:\G03W\l1.exe PID= 1496. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, 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. 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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 E.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: IA32W-G03RevE.01 11-Sep-2007 10-Mar-2011 ****************************************** --------------------------------------- # opt b3lyp/6-311g(d) geom=connectivity --------------------------------------- 1/14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=4,6=6,7=1,11=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//1,2,3,16; 1/14=-1,18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=4,6=6,7=1,11=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//1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------ Geometry Optimisation for alpha-P4S4 ------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 P 0. 1.18047 1.36579 S -1.57261 1.57185 -0.00001 S 1.57261 1.57185 -0.00001 P -1.18058 0. -1.36576 S -1.57261 -1.57185 -0.00001 P 0. -1.18047 1.36579 S 1.57261 -1.57185 -0.00001 P 1.18058 0. -1.36576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1194 estimate D2E/DX2 ! ! R2 R(1,3) 2.1194 estimate D2E/DX2 ! ! R3 R(1,6) 2.3609 estimate D2E/DX2 ! ! R4 R(2,4) 2.1189 estimate D2E/DX2 ! ! R5 R(3,8) 2.1189 estimate D2E/DX2 ! ! R6 R(4,5) 2.1189 estimate D2E/DX2 ! ! R7 R(4,8) 2.3612 estimate D2E/DX2 ! ! R8 R(5,6) 2.1194 estimate D2E/DX2 ! ! R9 R(6,7) 2.1194 estimate D2E/DX2 ! ! R10 R(7,8) 2.1189 estimate D2E/DX2 ! ! A1 A(2,1,3) 95.8078 estimate D2E/DX2 ! ! A2 A(2,1,6) 100.6418 estimate D2E/DX2 ! ! A3 A(3,1,6) 100.6418 estimate D2E/DX2 ! ! A4 A(1,2,4) 98.1114 estimate D2E/DX2 ! ! A5 A(1,3,8) 98.1114 estimate D2E/DX2 ! ! A6 A(2,4,5) 95.7752 estimate D2E/DX2 ! ! A7 A(2,4,8) 100.6622 estimate D2E/DX2 ! ! A8 A(5,4,8) 100.6622 estimate D2E/DX2 ! ! A9 A(4,5,6) 98.1114 estimate D2E/DX2 ! ! A10 A(1,6,5) 100.6418 estimate D2E/DX2 ! ! A11 A(1,6,7) 100.6418 estimate D2E/DX2 ! ! A12 A(5,6,7) 95.8078 estimate D2E/DX2 ! ! A13 A(6,7,8) 98.1114 estimate D2E/DX2 ! ! A14 A(3,8,4) 100.6622 estimate D2E/DX2 ! ! A15 A(3,8,7) 95.7752 estimate D2E/DX2 ! ! A16 A(4,8,7) 100.6622 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 64.1169 estimate D2E/DX2 ! ! D2 D(6,1,2,4) -37.8872 estimate D2E/DX2 ! ! D3 D(2,1,3,8) -64.1169 estimate D2E/DX2 ! ! D4 D(6,1,3,8) 37.8872 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,6,7) 98.052 estimate D2E/DX2 ! ! D7 D(3,1,6,5) -98.052 estimate D2E/DX2 ! ! D8 D(3,1,6,7) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,4,5) 64.1617 estimate D2E/DX2 ! ! D10 D(1,2,4,8) -37.8593 estimate D2E/DX2 ! ! D11 D(1,3,8,4) 37.8593 estimate D2E/DX2 ! ! D12 D(1,3,8,7) -64.1617 estimate D2E/DX2 ! ! D13 D(2,4,5,6) -64.1617 estimate D2E/DX2 ! ! D14 D(8,4,5,6) 37.8593 estimate D2E/DX2 ! ! D15 D(2,4,8,3) 0.0 estimate D2E/DX2 ! ! D16 D(2,4,8,7) 98.0269 estimate D2E/DX2 ! ! D17 D(5,4,8,3) -98.0269 estimate D2E/DX2 ! ! D18 D(5,4,8,7) 0.0 estimate D2E/DX2 ! ! D19 D(4,5,6,1) 37.8872 estimate D2E/DX2 ! ! D20 D(4,5,6,7) -64.1169 estimate D2E/DX2 ! ! D21 D(1,6,7,8) -37.8872 estimate D2E/DX2 ! ! D22 D(5,6,7,8) 64.1169 estimate D2E/DX2 ! ! D23 D(6,7,8,3) 64.1617 estimate D2E/DX2 ! ! D24 D(6,7,8,4) -37.8593 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 60 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 1.180472 1.365786 2 16 0 -1.572612 1.571852 -0.000014 3 16 0 1.572612 1.571852 -0.000014 4 15 0 -1.180581 0.000000 -1.365757 5 16 0 -1.572612 -1.571852 -0.000014 6 15 0 0.000000 -1.180472 1.365786 7 16 0 1.572612 -1.571852 -0.000014 8 15 0 1.180581 0.000000 -1.365757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 S 2.119362 0.000000 3 S 2.119362 3.145225 0.000000 4 P 3.201345 2.118882 3.451963 0.000000 5 S 3.451638 3.143704 4.446945 2.118882 0.000000 6 P 2.360945 3.451638 3.451638 3.201345 2.119362 7 S 3.451638 4.446945 3.143704 3.451963 3.145225 8 P 3.201345 3.451963 2.118882 2.361163 3.451963 6 7 8 6 P 0.000000 7 S 2.119362 0.000000 8 P 3.201345 2.118882 0.000000 Stoichiometry P4S4 Framework group C2V[SGV(P2),SGV'(P2),X(S4)] Deg. of freedom 6 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 1.180472 1.365786 2 16 0 -1.572612 1.571852 -0.000014 3 16 0 1.572612 1.571852 -0.000014 4 15 0 -1.180581 0.000000 -1.365757 5 16 0 -1.572612 -1.571852 -0.000014 6 15 0 0.000000 -1.180472 1.365786 7 16 0 1.572612 -1.571852 -0.000014 8 15 0 1.180581 0.000000 -1.365757 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7978752 0.7974702 0.6278598 Standard basis: 6-311G(d) (5D, 7F) There are 64 symmetry adapted basis functions of A1 symmetry. There are 40 symmetry adapted basis functions of A2 symmetry. There are 52 symmetry adapted basis functions of B1 symmetry. There are 52 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 208 basis functions, 368 primitive gaussians, 216 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1256.6787005624 Hartrees. NAtoms= 8 NActive= 8 NUniq= 3 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 208 RedAO= T NBF= 64 40 52 52 NBsUse= 208 1.00D-06 NBFU= 64 40 52 52 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 6.85D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A2) (B2) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B1) (B2) (A2) (A1) Virtual (B1) (B2) (A1) (A2) (A1) (B2) (B1) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (A2) (A2) (B1) (B2) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (B1) (A2) (A2) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (B1) (B2) (A1) (A1) (A2) (A1) (B1) (B2) (A2) (B1) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (A2) (A1) (A2) (B1) (B2) (A2) (B1) (B2) (A1) (A1) (A1) (B2) (B1) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (B1) (B2) (A1) (A1) (B1) (B2) (A2) (A2) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (A2) (B1) (B2) (A1) (B2) (B1) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (A1) (A2) (A2) (B2) (B1) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (A2) (B1) (B2) (A1) (B2) (B1) (A1) (A1) (B1) (B2) (A2) The electronic state of the initial guess is 1-A1. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2958.46521207 A.U. after 13 cycles Convg = 0.6937D-08 -V/T = 2.0012 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (B1) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (A1) (A2) (B2) (B1) (A1) (A2) (B2) (B1) (A1) (B1) (B2) (A2) (A2) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (A2) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A2) Virtual (B1) (B2) (A1) (A2) (A1) (B2) (B1) (B2) (B1) (A2) (A1) (A1) (B1) (B2) (A2) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (A1) (A1) (B2) (B1) (A2) (A2) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (B1) (B2) (A1) (A1) (A1) (A2) (B1) (B2) (A2) (B1) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (A2) (A2) (B1) (B2) (A2) (B1) (B2) (A1) (A1) (A1) (B2) (B1) (A2) (B2) (B1) (A1) (A1) (B2) (B1) (A2) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (A2) (B1) (B2) (A1) (B2) (B1) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (A1) (A2) (A2) (B2) (B1) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (A2) (B1) (B2) (A1) (B2) (B1) (A1) (A1) (B1) (B2) (A2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -88.89049 -88.89049 -88.89049 -88.89049 -77.12870 Alpha occ. eigenvalues -- -77.12870 -77.12869 -77.12869 -7.97821 -7.97817 Alpha occ. eigenvalues -- -7.97817 -7.97813 -6.62257 -6.62255 -6.62255 Alpha occ. eigenvalues -- -6.62252 -5.94143 -5.94143 -5.94143 -5.94143 Alpha occ. eigenvalues -- -5.93820 -5.93820 -5.93820 -5.93819 -5.93229 Alpha occ. eigenvalues -- -5.93229 -5.93229 -5.93228 -4.78425 -4.78424 Alpha occ. eigenvalues -- -4.78424 -4.78423 -4.78323 -4.78323 -4.78312 Alpha occ. eigenvalues -- -4.78311 -4.77905 -4.77905 -4.77900 -4.77899 Alpha occ. eigenvalues -- -0.87171 -0.80325 -0.80312 -0.74192 -0.70369 Alpha occ. eigenvalues -- -0.59104 -0.56840 -0.56840 -0.46092 -0.43670 Alpha occ. eigenvalues -- -0.41284 -0.40801 -0.40800 -0.33854 -0.33309 Alpha occ. eigenvalues -- -0.33298 -0.32528 -0.31888 -0.29903 -0.29896 Alpha occ. eigenvalues -- -0.27066 -0.25997 Alpha virt. eigenvalues -- -0.09210 -0.09202 -0.07322 -0.05847 -0.05048 Alpha virt. eigenvalues -- -0.04915 -0.04915 -0.01843 -0.01831 0.02593 Alpha virt. eigenvalues -- 0.09787 0.10377 0.10652 0.10655 0.11373 Alpha virt. eigenvalues -- 0.13780 0.13783 0.13786 0.15614 0.16003 Alpha virt. eigenvalues -- 0.16003 0.16453 0.18256 0.19771 0.20734 Alpha virt. eigenvalues -- 0.20743 0.22402 0.22923 0.23982 0.23987 Alpha virt. eigenvalues -- 0.24576 0.27703 0.27707 0.32316 0.33441 Alpha virt. eigenvalues -- 0.42413 0.45210 0.45213 0.45492 0.49994 Alpha virt. eigenvalues -- 0.52618 0.52661 0.53964 0.53979 0.56311 Alpha virt. eigenvalues -- 0.57425 0.57427 0.57991 0.59101 0.59111 Alpha virt. eigenvalues -- 0.60433 0.64652 0.65734 0.65746 0.66859 Alpha virt. eigenvalues -- 0.68927 0.68982 0.68983 0.69122 0.71227 Alpha virt. eigenvalues -- 0.75397 0.77131 0.77139 0.81953 0.82184 Alpha virt. eigenvalues -- 0.82192 0.84059 0.84110 0.87225 0.87612 Alpha virt. eigenvalues -- 0.87634 0.88051 0.88240 0.88244 0.98763 Alpha virt. eigenvalues -- 0.99724 1.00525 1.00535 1.03858 1.06655 Alpha virt. eigenvalues -- 1.06676 1.09578 1.38712 1.44437 1.50871 Alpha virt. eigenvalues -- 1.50881 1.53846 1.54679 1.55102 1.55113 Alpha virt. eigenvalues -- 1.55704 1.57847 1.57855 1.65444 1.65538 Alpha virt. eigenvalues -- 1.67025 1.67962 1.69201 1.69215 1.72613 Alpha virt. eigenvalues -- 1.81696 1.81700 1.85680 1.87366 1.95914 Alpha virt. eigenvalues -- 1.95957 6.57727 6.75535 6.75539 6.77576 Alpha virt. eigenvalues -- 7.55140 7.64603 7.64607 7.77194 13.67325 Alpha virt. eigenvalues -- 13.75713 13.75718 13.81401 13.82929 13.82941 Alpha virt. eigenvalues -- 13.83216 13.84326 13.86286 13.86365 13.90676 Alpha virt. eigenvalues -- 13.90679 17.16903 17.19293 17.19314 17.23137 Alpha virt. eigenvalues -- 17.27559 17.28984 17.30410 17.30422 17.30962 Alpha virt. eigenvalues -- 17.32424 17.34694 17.34723 162.71821 162.90545 Alpha virt. eigenvalues -- 162.90551 162.92284 188.65568 188.80236 188.80246 Alpha virt. eigenvalues -- 188.95137 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 14.717429 0.146669 0.146669 -0.081561 -0.050903 0.146851 2 S 0.146669 16.100344 -0.091133 0.146655 -0.091441 -0.050903 3 S 0.146669 -0.091133 16.100344 -0.050854 -0.002010 -0.050903 4 P -0.081561 0.146655 -0.050854 14.717282 0.146655 -0.081561 5 S -0.050903 -0.091441 -0.002010 0.146655 16.100344 0.146669 6 P 0.146851 -0.050903 -0.050903 -0.081561 0.146669 14.717429 7 S -0.050903 -0.002010 -0.091441 -0.050854 -0.091133 0.146669 8 P -0.081561 -0.050854 0.146655 0.146894 -0.050854 -0.081561 7 8 1 P -0.050903 -0.081561 2 S -0.002010 -0.050854 3 S -0.091441 0.146655 4 P -0.050854 0.146894 5 S -0.091133 -0.050854 6 P 0.146669 -0.081561 7 S 16.100344 0.146655 8 P 0.146655 14.717282 Mulliken atomic charges: 1 1 P 0.107312 2 S -0.107327 3 S -0.107327 4 P 0.107343 5 S -0.107327 6 P 0.107312 7 S -0.107327 8 P 0.107343 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 P 0.107312 2 S -0.107327 3 S -0.107327 4 P 0.107343 5 S -0.107327 6 P 0.107312 7 S -0.107327 8 P 0.107343 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 2071.5061 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -110.2803 YY= -110.2917 ZZ= -106.7052 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1879 YY= -1.1993 ZZ= 2.3872 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0030 XYY= 0.0000 XXY= 0.0000 XXZ= -0.5137 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.5169 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1198.6908 YYYY= -1198.0750 ZZZZ= -805.2273 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -396.8747 XXZZ= -324.2084 YYZZ= -324.0897 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.256678700562D+03 E-N=-9.549462195912D+03 KE= 2.954870778018D+03 Symmetry A1 KE= 1.019046496360D+03 Symmetry A2 KE= 4.611822095782D+02 Symmetry B1 KE= 7.373199629776D+02 Symmetry B2 KE= 7.373221091018D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000000000 0.007211308 0.015917175 2 16 -0.007796560 0.007977399 0.000047846 3 16 0.007796560 0.007977399 0.000047846 4 15 -0.007198332 0.000000000 -0.016012868 5 16 -0.007796560 -0.007977399 0.000047846 6 15 0.000000000 -0.007211308 0.015917175 7 16 0.007796560 -0.007977399 0.000047846 8 15 0.007198332 0.000000000 -0.016012868 ------------------------------------------------------------------- Cartesian Forces: Max 0.016012868 RMS 0.008477629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010320515 RMS 0.004705240 Search for a local minimum. Step number 1 out of a maximum of 60 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.02038 0.05894 0.05900 0.06757 0.12173 Eigenvalues --- 0.12280 0.14393 0.14817 0.14822 0.16241 Eigenvalues --- 0.21157 0.22471 0.23134 0.23138 0.23287 Eigenvalues --- 0.23524 0.23529 0.237411000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.34564994D-03. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01865714 RMS(Int)= 0.00012145 Iteration 2 RMS(Cart)= 0.00012656 RMS(Int)= 0.00003642 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003642 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.00501 0.01019 0.00000 0.04290 0.04289 4.04791 R2 4.00501 0.01019 0.00000 0.04290 0.04289 4.04791 R3 4.46154 0.00991 0.00000 0.06734 0.06736 4.52890 R4 4.00411 0.01032 0.00000 0.04344 0.04344 4.04754 R5 4.00411 0.01032 0.00000 0.04344 0.04344 4.04754 R6 4.00411 0.01032 0.00000 0.04344 0.04344 4.04754 R7 4.46195 0.00982 0.00000 0.06700 0.06701 4.52897 R8 4.00501 0.01019 0.00000 0.04290 0.04289 4.04791 R9 4.00501 0.01019 0.00000 0.04290 0.04289 4.04791 R10 4.00411 0.01032 0.00000 0.04344 0.04344 4.04754 A1 1.67216 -0.00203 0.00000 -0.01103 -0.01109 1.66107 A2 1.75653 -0.00046 0.00000 -0.00578 -0.00579 1.75074 A3 1.75653 -0.00046 0.00000 -0.00578 -0.00579 1.75074 A4 1.71237 0.00214 0.00000 0.01763 0.01765 1.73002 A5 1.71237 0.00214 0.00000 0.01763 0.01765 1.73002 A6 1.67159 -0.00196 0.00000 -0.00996 -0.01004 1.66155 A7 1.75689 -0.00050 0.00000 -0.00623 -0.00624 1.75065 A8 1.75689 -0.00050 0.00000 -0.00623 -0.00624 1.75065 A9 1.71237 0.00214 0.00000 0.01763 0.01765 1.73002 A10 1.75653 -0.00046 0.00000 -0.00578 -0.00579 1.75074 A11 1.75653 -0.00046 0.00000 -0.00578 -0.00579 1.75074 A12 1.67216 -0.00203 0.00000 -0.01103 -0.01109 1.66107 A13 1.71237 0.00214 0.00000 0.01763 0.01765 1.73002 A14 1.75689 -0.00050 0.00000 -0.00623 -0.00624 1.75065 A15 1.67159 -0.00196 0.00000 -0.00996 -0.01004 1.66155 A16 1.75689 -0.00050 0.00000 -0.00623 -0.00624 1.75065 D1 1.11905 -0.00124 0.00000 -0.00883 -0.00875 1.11030 D2 -0.66126 -0.00027 0.00000 0.00030 0.00030 -0.66096 D3 -1.11905 0.00124 0.00000 0.00883 0.00875 -1.11030 D4 0.66126 0.00027 0.00000 -0.00030 -0.00030 0.66096 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 1.71133 -0.00231 0.00000 -0.01397 -0.01397 1.69736 D7 -1.71133 0.00231 0.00000 0.01397 0.01397 -1.69736 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 1.11983 -0.00134 0.00000 -0.00993 -0.00986 1.10997 D10 -0.66077 -0.00033 0.00000 -0.00050 -0.00051 -0.66128 D11 0.66077 0.00033 0.00000 0.00050 0.00051 0.66128 D12 -1.11983 0.00134 0.00000 0.00993 0.00986 -1.10997 D13 -1.11983 0.00134 0.00000 0.00993 0.00986 -1.10997 D14 0.66077 0.00033 0.00000 0.00050 0.00051 0.66128 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 1.71089 -0.00226 0.00000 -0.01306 -0.01307 1.69782 D17 -1.71089 0.00226 0.00000 0.01306 0.01307 -1.69782 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.66126 0.00027 0.00000 -0.00030 -0.00030 0.66096 D20 -1.11905 0.00124 0.00000 0.00883 0.00875 -1.11030 D21 -0.66126 -0.00027 0.00000 0.00030 0.00030 -0.66096 D22 1.11905 -0.00124 0.00000 -0.00883 -0.00875 1.11030 D23 1.11983 -0.00134 0.00000 -0.00993 -0.00986 1.10997 D24 -0.66077 -0.00033 0.00000 -0.00050 -0.00051 -0.66128 Item Value Threshold Converged? Maximum Force 0.010321 0.000450 NO RMS Force 0.004705 0.000300 NO Maximum Displacement 0.051181 0.001800 NO RMS Displacement 0.018660 0.001200 NO Predicted change in Energy=-2.744848D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 1.198295 1.392869 2 16 0 -1.581464 1.581674 -0.000117 3 16 0 1.581464 1.581674 -0.000117 4 15 0 -1.198313 0.000000 -1.392633 5 16 0 -1.581464 -1.581674 -0.000117 6 15 0 0.000000 -1.198295 1.392869 7 16 0 1.581464 -1.581674 -0.000117 8 15 0 1.198313 0.000000 -1.392633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 S 2.142060 0.000000 3 S 2.142060 3.162929 0.000000 4 P 3.260504 2.141868 3.488259 0.000000 5 S 3.488505 3.163348 4.473353 2.141868 0.000000 6 P 2.396590 3.488505 3.488505 3.260504 2.142060 7 S 3.488505 4.473353 3.163348 3.488259 3.162929 8 P 3.260504 3.488259 2.141868 2.396625 3.488259 6 7 8 6 P 0.000000 7 S 2.142060 0.000000 8 P 3.260504 2.141868 0.000000 Stoichiometry P4S4 Framework group C2V[SGV(P2),SGV'(P2),X(S4)] Deg. of freedom 6 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 1.198295 1.392872 2 16 0 -1.581464 1.581674 -0.000114 3 16 0 1.581464 1.581674 -0.000114 4 15 0 -1.198313 0.000000 -1.392630 5 16 0 -1.581464 -1.581674 -0.000114 6 15 0 0.000000 -1.198295 1.392872 7 16 0 1.581464 -1.581674 -0.000114 8 15 0 1.198313 0.000000 -1.392630 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7785455 0.7784468 0.6180536 Standard basis: 6-311G(d) (5D, 7F) There are 64 symmetry adapted basis functions of A1 symmetry. There are 40 symmetry adapted basis functions of A2 symmetry. There are 52 symmetry adapted basis functions of B1 symmetry. There are 52 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 208 basis functions, 368 primitive gaussians, 216 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1242.9065412980 Hartrees. NAtoms= 8 NActive= 8 NUniq= 3 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 208 RedAO= T NBF= 64 40 52 52 NBsUse= 208 1.00D-06 NBFU= 64 40 52 52 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (B1) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (A1) (A2) (B2) (B1) (A1) (A2) (B2) (B1) (A1) (B1) (B2) (A2) (A2) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (A2) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A2) Virtual (B1) (B2) (A1) (A2) (A1) (B2) (B1) (B2) (B1) (A2) (A1) (A1) (B1) (B2) (A2) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (A1) (A1) (B2) (B1) (A2) (A2) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (B1) (B2) (A1) (A1) (A1) (A2) (B1) (B2) (A2) (B1) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (A2) (A2) (B1) (B2) (A2) (B1) (B2) (A1) (A1) (A1) (B2) (B1) (A2) (B2) (B1) (A1) (A1) (B2) (B1) (A2) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (A2) (B1) (B2) (A1) (B2) (B1) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (A1) (A2) (A2) (B2) (B1) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (A2) (B1) (B2) (A1) (B2) (B1) (A1) (A1) (B1) (B2) (A2) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 6.85D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2958.46879171 A.U. after 12 cycles Convg = 0.4987D-08 -V/T = 2.0013 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000000000 0.003605128 0.004499430 2 16 -0.003323159 0.003298181 0.000028656 3 16 0.003323159 0.003298181 0.000028656 4 15 -0.003593976 0.000000000 -0.004556742 5 16 -0.003323159 -0.003298181 0.000028656 6 15 0.000000000 -0.003605128 0.004499430 7 16 0.003323159 -0.003298181 0.000028656 8 15 0.003593976 0.000000000 -0.004556742 ------------------------------------------------------------------- Cartesian Forces: Max 0.004556742 RMS 0.003038185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004841691 RMS 0.001726134 Search for a local minimum. Step number 2 out of a maximum of 60 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 1.30D+00 RLast= 1.65D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.02031 0.05793 0.05793 0.06628 0.09695 Eigenvalues --- 0.12319 0.14510 0.15001 0.15004 0.16224 Eigenvalues --- 0.19978 0.21103 0.22556 0.23168 0.23171 Eigenvalues --- 0.23301 0.23519 0.235261000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.94136910D-04. Quartic linear search produced a step of 0.58149. Iteration 1 RMS(Cart)= 0.01395451 RMS(Int)= 0.00002738 Iteration 2 RMS(Cart)= 0.00001103 RMS(Int)= 0.00002470 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002470 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.04791 0.00356 0.02494 0.00184 0.02677 4.07468 R2 4.04791 0.00356 0.02494 0.00184 0.02677 4.07468 R3 4.52890 0.00482 0.03917 0.02273 0.06193 4.59083 R4 4.04754 0.00358 0.02526 0.00162 0.02687 4.07442 R5 4.04754 0.00358 0.02526 0.00162 0.02687 4.07442 R6 4.04754 0.00358 0.02526 0.00162 0.02687 4.07442 R7 4.52897 0.00484 0.03897 0.02321 0.06221 4.59117 R8 4.04791 0.00356 0.02494 0.00184 0.02677 4.07468 R9 4.04791 0.00356 0.02494 0.00184 0.02677 4.07468 R10 4.04754 0.00358 0.02526 0.00162 0.02687 4.07442 A1 1.66107 0.00017 -0.00645 0.01075 0.00424 1.66531 A2 1.75074 -0.00006 -0.00337 0.00062 -0.00273 1.74801 A3 1.75074 -0.00006 -0.00337 0.00062 -0.00273 1.74801 A4 1.73002 0.00000 0.01026 -0.00786 0.00240 1.73242 A5 1.73002 0.00000 0.01026 -0.00786 0.00240 1.73242 A6 1.66155 0.00013 -0.00584 0.00951 0.00361 1.66516 A7 1.75065 -0.00005 -0.00363 0.00104 -0.00258 1.74808 A8 1.75065 -0.00005 -0.00363 0.00104 -0.00258 1.74808 A9 1.73002 0.00000 0.01026 -0.00786 0.00240 1.73242 A10 1.75074 -0.00006 -0.00337 0.00062 -0.00273 1.74801 A11 1.75074 -0.00006 -0.00337 0.00062 -0.00273 1.74801 A12 1.66107 0.00017 -0.00645 0.01075 0.00424 1.66531 A13 1.73002 0.00000 0.01026 -0.00786 0.00240 1.73242 A14 1.75065 -0.00005 -0.00363 0.00104 -0.00258 1.74808 A15 1.66155 0.00013 -0.00584 0.00951 0.00361 1.66516 A16 1.75065 -0.00005 -0.00363 0.00104 -0.00258 1.74808 D1 1.11030 0.00002 -0.00509 0.00464 -0.00041 1.10989 D2 -0.66096 0.00005 0.00017 0.00173 0.00189 -0.65907 D3 -1.11030 -0.00002 0.00509 -0.00464 0.00041 -1.10989 D4 0.66096 -0.00005 -0.00017 -0.00173 -0.00189 0.65907 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 1.69736 0.00015 -0.00812 0.01140 0.00327 1.70063 D7 -1.69736 -0.00015 0.00812 -0.01140 -0.00327 -1.70063 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 1.10997 0.00004 -0.00573 0.00578 0.00008 1.11005 D10 -0.66128 0.00007 -0.00030 0.00264 0.00232 -0.65896 D11 0.66128 -0.00007 0.00030 -0.00264 -0.00232 0.65896 D12 -1.10997 -0.00004 0.00573 -0.00578 -0.00008 -1.11005 D13 -1.10997 -0.00004 0.00573 -0.00578 -0.00008 -1.11005 D14 0.66128 -0.00007 0.00030 -0.00264 -0.00232 0.65896 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 1.69782 0.00012 -0.00760 0.01029 0.00268 1.70051 D17 -1.69782 -0.00012 0.00760 -0.01029 -0.00268 -1.70051 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.66096 -0.00005 -0.00017 -0.00173 -0.00189 0.65907 D20 -1.11030 -0.00002 0.00509 -0.00464 0.00041 -1.10989 D21 -0.66096 0.00005 0.00017 0.00173 0.00189 -0.65907 D22 1.11030 0.00002 -0.00509 0.00464 -0.00041 1.10989 D23 1.10997 0.00004 -0.00573 0.00578 0.00008 1.11005 D24 -0.66128 0.00007 -0.00030 0.00264 0.00232 -0.65896 Item Value Threshold Converged? Maximum Force 0.004842 0.000450 NO RMS Force 0.001726 0.000300 NO Maximum Displacement 0.031103 0.001800 NO RMS Displacement 0.013956 0.001200 NO Predicted change in Energy=-6.379985D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 1.214681 1.400282 2 16 0 -1.595001 1.594794 -0.000002 3 16 0 1.595001 1.594794 -0.000002 4 15 0 -1.214771 0.000000 -1.400277 5 16 0 -1.595001 -1.594794 -0.000002 6 15 0 0.000000 -1.214681 1.400282 7 16 0 1.595001 -1.594794 -0.000002 8 15 0 1.214771 0.000000 -1.400277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 S 2.156226 0.000000 3 S 2.156226 3.190003 0.000000 4 P 3.285461 2.156088 3.521216 0.000000 5 S 3.521076 3.189589 4.511052 2.156088 0.000000 6 P 2.429362 3.521076 3.521076 3.285461 2.156226 7 S 3.521076 4.511052 3.189589 3.521216 3.190003 8 P 3.285461 3.521216 2.156088 2.429543 3.521216 6 7 8 6 P 0.000000 7 S 2.156226 0.000000 8 P 3.285461 2.156088 0.000000 Stoichiometry P4S4 Framework group C2V[SGV(P2),SGV'(P2),X(S4)] Deg. of freedom 6 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 1.214681 1.400282 2 16 0 -1.595001 1.594794 -0.000002 3 16 0 1.595001 1.594794 -0.000002 4 15 0 -1.214771 0.000000 -1.400277 5 16 0 -1.595001 -1.594794 -0.000002 6 15 0 0.000000 -1.214681 1.400282 7 16 0 1.595001 -1.594794 -0.000002 8 15 0 1.214771 0.000000 -1.400277 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7661914 0.7660775 0.6063821 Standard basis: 6-311G(d) (5D, 7F) There are 64 symmetry adapted basis functions of A1 symmetry. There are 40 symmetry adapted basis functions of A2 symmetry. There are 52 symmetry adapted basis functions of B1 symmetry. There are 52 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 208 basis functions, 368 primitive gaussians, 216 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1232.6833935563 Hartrees. NAtoms= 8 NActive= 8 NUniq= 3 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 208 RedAO= T NBF= 64 40 52 52 NBsUse= 208 1.00D-06 NBFU= 64 40 52 52 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (A2) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (A2) (B2) (A2) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (A2) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (A2) Virtual (B1) (B2) (A1) (A2) (A1) (B1) (B2) (B2) (B1) (A2) (A1) (A1) (B1) (B2) (A2) (B2) (B1) (A2) (A1) (B2) (B1) (A1) (A1) (A1) (B1) (B2) (A2) (A2) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (A1) (B1) (B2) (A1) (A1) (A2) (B2) (B1) (A2) (A1) (B2) (B1) (B1) (B2) (A1) (A2) (B2) (B1) (A2) (A1) (A1) (B2) (B1) (A2) (A2) (B2) (B1) (A2) (B1) (B2) (A1) (A1) (A1) (B1) (B2) (A2) (B2) (B1) (A1) (A1) (B2) (B1) (A2) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (B2) (B1) (A1) (A2) (A2) (A1) (B2) (B1) (A1) (B1) (B2) (A2) (A2) (B2) (B1) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (B1) (A2) (A2) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (B1) (A2) (A2) (B2) (B1) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A2) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 6.85D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2958.46946786 A.U. after 12 cycles Convg = 0.5749D-09 -V/T = 2.0014 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000000000 0.001065215 -0.000149209 2 16 0.000641011 -0.000597166 0.000009823 3 16 -0.000641011 -0.000597166 0.000009823 4 15 -0.001056564 0.000000000 0.000129564 5 16 0.000641011 0.000597166 0.000009823 6 15 0.000000000 -0.001065215 -0.000149209 7 16 -0.000641011 0.000597166 0.000009823 8 15 0.001056564 0.000000000 0.000129564 ------------------------------------------------------------------- Cartesian Forces: Max 0.001065215 RMS 0.000564598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000631121 RMS 0.000272024 Search for a local minimum. Step number 3 out of a maximum of 60 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 1.06D+00 RLast= 1.17D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.02020 0.05778 0.05780 0.06605 0.08480 Eigenvalues --- 0.12327 0.14138 0.15010 0.15012 0.16318 Eigenvalues --- 0.21128 0.21718 0.22575 0.23185 0.23189 Eigenvalues --- 0.23315 0.23525 0.235311000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.17410633D-05. Quartic linear search produced a step of -0.00075. Iteration 1 RMS(Cart)= 0.00139108 RMS(Int)= 0.00000194 Iteration 2 RMS(Cart)= 0.00000139 RMS(Int)= 0.00000070 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.07468 -0.00039 -0.00002 -0.00111 -0.00113 4.07355 R2 4.07468 -0.00039 -0.00002 -0.00111 -0.00113 4.07355 R3 4.59083 0.00063 -0.00005 0.00551 0.00547 4.59630 R4 4.07442 -0.00036 -0.00002 -0.00096 -0.00098 4.07343 R5 4.07442 -0.00036 -0.00002 -0.00096 -0.00098 4.07343 R6 4.07442 -0.00036 -0.00002 -0.00096 -0.00098 4.07343 R7 4.59117 0.00060 -0.00005 0.00537 0.00532 4.59650 R8 4.07468 -0.00039 -0.00002 -0.00111 -0.00113 4.07355 R9 4.07468 -0.00039 -0.00002 -0.00111 -0.00113 4.07355 R10 4.07442 -0.00036 -0.00002 -0.00096 -0.00098 4.07343 A1 1.66531 -0.00017 0.00000 -0.00127 -0.00128 1.66403 A2 1.74801 -0.00018 0.00000 -0.00116 -0.00116 1.74685 A3 1.74801 -0.00018 0.00000 -0.00116 -0.00116 1.74685 A4 1.73242 0.00044 0.00000 0.00292 0.00292 1.73534 A5 1.73242 0.00044 0.00000 0.00292 0.00292 1.73534 A6 1.66516 -0.00016 0.00000 -0.00100 -0.00100 1.66416 A7 1.74808 -0.00019 0.00000 -0.00127 -0.00127 1.74681 A8 1.74808 -0.00019 0.00000 -0.00127 -0.00127 1.74681 A9 1.73242 0.00044 0.00000 0.00292 0.00292 1.73534 A10 1.74801 -0.00018 0.00000 -0.00116 -0.00116 1.74685 A11 1.74801 -0.00018 0.00000 -0.00116 -0.00116 1.74685 A12 1.66531 -0.00017 0.00000 -0.00127 -0.00128 1.66403 A13 1.73242 0.00044 0.00000 0.00292 0.00292 1.73534 A14 1.74808 -0.00019 0.00000 -0.00127 -0.00127 1.74681 A15 1.66516 -0.00016 0.00000 -0.00100 -0.00100 1.66416 A16 1.74808 -0.00019 0.00000 -0.00127 -0.00127 1.74681 D1 1.10989 -0.00020 0.00000 -0.00127 -0.00126 1.10862 D2 -0.65907 0.00004 0.00000 0.00033 0.00033 -0.65874 D3 -1.10989 0.00020 0.00000 0.00127 0.00126 -1.10862 D4 0.65907 -0.00004 0.00000 -0.00033 -0.00033 0.65874 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 1.70063 -0.00025 0.00000 -0.00179 -0.00179 1.69884 D7 -1.70063 0.00025 0.00000 0.00179 0.00179 -1.69884 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 1.11005 -0.00022 0.00000 -0.00155 -0.00155 1.10851 D10 -0.65896 0.00003 0.00000 0.00012 0.00012 -0.65884 D11 0.65896 -0.00003 0.00000 -0.00012 -0.00012 0.65884 D12 -1.11005 0.00022 0.00000 0.00155 0.00155 -1.10851 D13 -1.11005 0.00022 0.00000 0.00155 0.00155 -1.10851 D14 0.65896 -0.00003 0.00000 -0.00012 -0.00012 0.65884 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 1.70051 -0.00024 0.00000 -0.00155 -0.00155 1.69895 D17 -1.70051 0.00024 0.00000 0.00155 0.00155 -1.69895 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.65907 -0.00004 0.00000 -0.00033 -0.00033 0.65874 D20 -1.10989 0.00020 0.00000 0.00127 0.00126 -1.10862 D21 -0.65907 0.00004 0.00000 0.00033 0.00033 -0.65874 D22 1.10989 -0.00020 0.00000 -0.00127 -0.00126 1.10862 D23 1.11005 -0.00022 0.00000 -0.00155 -0.00155 1.10851 D24 -0.65896 0.00003 0.00000 0.00012 0.00012 -0.65884 Item Value Threshold Converged? Maximum Force 0.000631 0.000450 NO RMS Force 0.000272 0.000300 YES Maximum Displacement 0.002734 0.001800 NO RMS Displacement 0.001391 0.001200 NO Predicted change in Energy=-1.086801D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 1.216128 1.401585 2 16 0 -1.593633 1.593682 -0.000030 3 16 0 1.593633 1.593682 -0.000030 4 15 0 -1.216180 0.000000 -1.401523 5 16 0 -1.593633 -1.593682 -0.000030 6 15 0 0.000000 -1.216128 1.401585 7 16 0 1.593633 -1.593682 -0.000030 8 15 0 1.216180 0.000000 -1.401523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 S 2.155630 0.000000 3 S 2.155630 3.187267 0.000000 4 P 3.288689 2.155569 3.521230 0.000000 5 S 3.521253 3.187365 4.507545 2.155569 0.000000 6 P 2.432256 3.521253 3.521253 3.288689 2.155630 7 S 3.521253 4.507545 3.187365 3.521230 3.187267 8 P 3.288689 3.521230 2.155569 2.432361 3.521230 6 7 8 6 P 0.000000 7 S 2.155630 0.000000 8 P 3.288689 2.155569 0.000000 Stoichiometry P4S4 Framework group C2V[SGV(P2),SGV'(P2),X(S4)] Deg. of freedom 6 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 1.216128 1.401586 2 16 0 -1.593633 1.593682 -0.000030 3 16 0 1.593633 1.593682 -0.000030 4 15 0 -1.216180 0.000000 -1.401523 5 16 0 -1.593633 -1.593682 -0.000030 6 15 0 0.000000 -1.216128 1.401586 7 16 0 1.593633 -1.593682 -0.000030 8 15 0 1.216180 0.000000 -1.401523 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7659652 0.7659512 0.6068053 Standard basis: 6-311G(d) (5D, 7F) There are 64 symmetry adapted basis functions of A1 symmetry. There are 40 symmetry adapted basis functions of A2 symmetry. There are 52 symmetry adapted basis functions of B1 symmetry. There are 52 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 208 basis functions, 368 primitive gaussians, 216 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1232.7190020052 Hartrees. NAtoms= 8 NActive= 8 NUniq= 3 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 208 RedAO= T NBF= 64 40 52 52 NBsUse= 208 1.00D-06 NBFU= 64 40 52 52 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (A1) (A2) (B2) (B1) (A1) (A2) (B2) (B1) (A1) (B1) (B2) (A2) (A2) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A1) (A2) Virtual (B1) (B2) (A1) (A2) (A1) (B1) (B2) (B2) (B1) (A2) (A1) (A1) (B1) (B2) (A2) (B1) (B2) (A2) (B1) (B2) (A1) (A1) (A1) (A1) (B2) (B1) (A2) (A2) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (A1) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (B1) (B2) (A2) (B1) (B2) (A1) (A1) (A2) (A2) (B1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (B1) (A1) (A2) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (B1) (B2) (A2) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (A2) (B1) (B2) (A1) (B2) (B1) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (A1) (A1) (B2) (B1) (A2) (A2) (B2) (B1) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (A2) (B1) (B2) (A1) (B2) (B1) (A1) (A1) (B1) (B2) (A2) 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. SCF Done: E(RB+HF-LYP) = -2958.46948278 A.U. after 8 cycles Convg = 0.4834D-08 -V/T = 2.0014 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000000000 0.000636353 -0.000403073 2 16 0.000268612 -0.000274623 0.000007561 3 16 -0.000268612 -0.000274623 0.000007561 4 15 -0.000626180 0.000000000 0.000387951 5 16 0.000268612 0.000274623 0.000007561 6 15 0.000000000 -0.000636353 -0.000403073 7 16 -0.000268612 0.000274623 0.000007561 8 15 0.000626180 0.000000000 0.000387951 ------------------------------------------------------------------- Cartesian Forces: Max 0.000636353 RMS 0.000342208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000451703 RMS 0.000151510 Search for a local minimum. Step number 4 out of a maximum of 60 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 Trust test= 1.37D+00 RLast= 1.21D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.02017 0.05499 0.05760 0.05761 0.06591 Eigenvalues --- 0.12332 0.14472 0.15039 0.15040 0.16321 Eigenvalues --- 0.20775 0.21113 0.22599 0.23188 0.23192 Eigenvalues --- 0.23316 0.23523 0.235301000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.40997007D-06. Quartic linear search produced a step of 0.59379. Iteration 1 RMS(Cart)= 0.00122585 RMS(Int)= 0.00000136 Iteration 2 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000068 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.07355 -0.00028 -0.00067 -0.00124 -0.00191 4.07164 R2 4.07355 -0.00028 -0.00067 -0.00124 -0.00191 4.07164 R3 4.59630 0.00045 0.00325 0.00509 0.00834 4.60464 R4 4.07343 -0.00028 -0.00058 -0.00123 -0.00182 4.07162 R5 4.07343 -0.00028 -0.00058 -0.00123 -0.00182 4.07162 R6 4.07343 -0.00028 -0.00058 -0.00123 -0.00182 4.07162 R7 4.59650 0.00045 0.00316 0.00511 0.00827 4.60476 R8 4.07355 -0.00028 -0.00067 -0.00124 -0.00191 4.07164 R9 4.07355 -0.00028 -0.00067 -0.00124 -0.00191 4.07164 R10 4.07343 -0.00028 -0.00058 -0.00123 -0.00182 4.07162 A1 1.66403 0.00009 -0.00076 0.00131 0.00056 1.66458 A2 1.74685 -0.00007 -0.00069 -0.00043 -0.00112 1.74573 A3 1.74685 -0.00007 -0.00069 -0.00043 -0.00112 1.74573 A4 1.73534 0.00007 0.00174 -0.00003 0.00171 1.73705 A5 1.73534 0.00007 0.00174 -0.00003 0.00171 1.73705 A6 1.66416 0.00008 -0.00060 0.00110 0.00050 1.66466 A7 1.74681 -0.00007 -0.00075 -0.00036 -0.00111 1.74570 A8 1.74681 -0.00007 -0.00075 -0.00036 -0.00111 1.74570 A9 1.73534 0.00007 0.00174 -0.00003 0.00171 1.73705 A10 1.74685 -0.00007 -0.00069 -0.00043 -0.00112 1.74573 A11 1.74685 -0.00007 -0.00069 -0.00043 -0.00112 1.74573 A12 1.66403 0.00009 -0.00076 0.00131 0.00056 1.66458 A13 1.73534 0.00007 0.00174 -0.00003 0.00171 1.73705 A14 1.74681 -0.00007 -0.00075 -0.00036 -0.00111 1.74570 A15 1.66416 0.00008 -0.00060 0.00110 0.00050 1.66466 A16 1.74681 -0.00007 -0.00075 -0.00036 -0.00111 1.74570 D1 1.10862 -0.00001 -0.00075 0.00015 -0.00060 1.10802 D2 -0.65874 0.00005 0.00019 0.00039 0.00058 -0.65816 D3 -1.10862 0.00001 0.00075 -0.00015 0.00060 -1.10802 D4 0.65874 -0.00005 -0.00019 -0.00039 -0.00058 0.65816 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 1.69884 0.00006 -0.00106 0.00119 0.00012 1.69896 D7 -1.69884 -0.00006 0.00106 -0.00119 -0.00012 -1.69896 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 1.10851 -0.00001 -0.00092 0.00035 -0.00057 1.10794 D10 -0.65884 0.00005 0.00007 0.00055 0.00062 -0.65822 D11 0.65884 -0.00005 -0.00007 -0.00055 -0.00062 0.65822 D12 -1.10851 0.00001 0.00092 -0.00035 0.00057 -1.10794 D13 -1.10851 0.00001 0.00092 -0.00035 0.00057 -1.10794 D14 0.65884 -0.00005 -0.00007 -0.00055 -0.00062 0.65822 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 1.69895 0.00006 -0.00092 0.00099 0.00007 1.69902 D17 -1.69895 -0.00006 0.00092 -0.00099 -0.00007 -1.69902 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.65874 -0.00005 -0.00019 -0.00039 -0.00058 0.65816 D20 -1.10862 0.00001 0.00075 -0.00015 0.00060 -1.10802 D21 -0.65874 0.00005 0.00019 0.00039 0.00058 -0.65816 D22 1.10862 -0.00001 -0.00075 0.00015 -0.00060 1.10802 D23 1.10851 -0.00001 -0.00092 0.00035 -0.00057 1.10794 D24 -0.65884 0.00005 0.00007 0.00055 0.00062 -0.65822 Item Value Threshold Converged? Maximum Force 0.000452 0.000450 NO RMS Force 0.000152 0.000300 YES Maximum Displacement 0.004170 0.001800 NO RMS Displacement 0.001226 0.001200 NO Predicted change in Energy=-6.607838D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 1.218335 1.401128 2 16 0 -1.593289 1.593333 -0.000011 3 16 0 1.593289 1.593333 -0.000011 4 15 0 -1.218368 0.000000 -1.401103 5 16 0 -1.593289 -1.593333 -0.000011 6 15 0 0.000000 -1.218335 1.401128 7 16 0 1.593289 -1.593333 -0.000011 8 15 0 1.218368 0.000000 -1.401103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 S 2.154620 0.000000 3 S 2.154620 3.186579 0.000000 4 P 3.289567 2.154608 3.522383 0.000000 5 S 3.522391 3.186667 4.506565 2.154608 0.000000 6 P 2.436669 3.522391 3.522391 3.289567 2.154620 7 S 3.522391 4.506565 3.186667 3.522383 3.186579 8 P 3.289567 3.522383 2.154608 2.436736 3.522383 6 7 8 6 P 0.000000 7 S 2.154620 0.000000 8 P 3.289567 2.154608 0.000000 Stoichiometry P4S4 Framework group C2V[SGV(P2),SGV'(P2),X(S4)] Deg. of freedom 6 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 1.218335 1.401127 2 16 0 -1.593289 1.593333 -0.000012 3 16 0 1.593289 1.593333 -0.000012 4 15 0 -1.218368 0.000000 -1.401103 5 16 0 -1.593289 -1.593333 -0.000012 6 15 0 0.000000 -1.218335 1.401127 7 16 0 1.593289 -1.593333 -0.000012 8 15 0 1.218368 0.000000 -1.401103 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7659219 0.7659070 0.6065284 Standard basis: 6-311G(d) (5D, 7F) There are 64 symmetry adapted basis functions of A1 symmetry. There are 40 symmetry adapted basis functions of A2 symmetry. There are 52 symmetry adapted basis functions of B1 symmetry. There are 52 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 208 basis functions, 368 primitive gaussians, 216 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1232.6756202786 Hartrees. NAtoms= 8 NActive= 8 NUniq= 3 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 208 RedAO= T NBF= 64 40 52 52 NBsUse= 208 1.00D-06 NBFU= 64 40 52 52 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (A2) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (A2) (B2) (A2) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (B1) (A1) (A2) (A1) (B1) (B2) (B2) (B1) (A2) (A1) (A1) (B2) (B1) (A1) (A2) Virtual (B1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (B1) (B2) (A2) (B2) (B1) (A2) (B2) (B1) (A1) (A1) (A1) (A1) (B1) (B2) (A2) (A2) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (A1) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (B1) (B2) (A1) (B1) (B2) (A2) (A2) (B2) (B1) (A1) (A1) (A2) (A2) (B2) (B1) (A2) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (B1) (A1) (A2) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (B2) (B1) (A1) (A2) (A2) (A1) (B2) (B1) (A1) (B1) (B2) (A2) (A2) (B2) (B1) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (B1) (A2) (A2) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (B1) (A2) (A2) (B2) (B1) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A2) 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. SCF Done: E(RB+HF-LYP) = -2958.46949094 A.U. after 8 cycles Convg = 0.8482D-08 -V/T = 2.0014 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000000000 0.000137141 -0.000213299 2 16 0.000030250 -0.000038152 0.000001901 3 16 -0.000030250 -0.000038152 0.000001901 4 15 -0.000130533 0.000000000 0.000209497 5 16 0.000030250 0.000038152 0.000001901 6 15 0.000000000 -0.000137141 -0.000213299 7 16 -0.000030250 0.000038152 0.000001901 8 15 0.000130533 0.000000000 0.000209497 ------------------------------------------------------------------- Cartesian Forces: Max 0.000213299 RMS 0.000104075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000121056 RMS 0.000060103 Search for a local minimum. Step number 5 out of a maximum of 60 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 Trust test= 1.23D+00 RLast= 1.39D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.02012 0.04615 0.05749 0.05750 0.06576 Eigenvalues --- 0.12334 0.13715 0.15051 0.15053 0.16341 Eigenvalues --- 0.21107 0.21109 0.22608 0.23191 0.23195 Eigenvalues --- 0.23317 0.23523 0.235291000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.51870794D-07. Quartic linear search produced a step of 0.30931. Iteration 1 RMS(Cart)= 0.00050238 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.07164 -0.00009 -0.00059 -0.00020 -0.00079 4.07085 R2 4.07164 -0.00009 -0.00059 -0.00020 -0.00079 4.07085 R3 4.60464 0.00012 0.00258 0.00015 0.00273 4.60736 R4 4.07162 -0.00009 -0.00056 -0.00020 -0.00077 4.07085 R5 4.07162 -0.00009 -0.00056 -0.00020 -0.00077 4.07085 R6 4.07162 -0.00009 -0.00056 -0.00020 -0.00077 4.07085 R7 4.60476 0.00012 0.00256 0.00012 0.00268 4.60744 R8 4.07164 -0.00009 -0.00059 -0.00020 -0.00079 4.07085 R9 4.07164 -0.00009 -0.00059 -0.00020 -0.00079 4.07085 R10 4.07162 -0.00009 -0.00056 -0.00020 -0.00077 4.07085 A1 1.66458 0.00009 0.00017 0.00042 0.00059 1.66517 A2 1.74573 0.00000 -0.00035 0.00009 -0.00026 1.74547 A3 1.74573 0.00000 -0.00035 0.00009 -0.00026 1.74547 A4 1.73705 -0.00005 0.00053 -0.00042 0.00011 1.73716 A5 1.73705 -0.00005 0.00053 -0.00042 0.00011 1.73716 A6 1.66466 0.00008 0.00015 0.00039 0.00054 1.66520 A7 1.74570 0.00000 -0.00034 0.00010 -0.00025 1.74545 A8 1.74570 0.00000 -0.00034 0.00010 -0.00025 1.74545 A9 1.73705 -0.00005 0.00053 -0.00042 0.00011 1.73716 A10 1.74573 0.00000 -0.00035 0.00009 -0.00026 1.74547 A11 1.74573 0.00000 -0.00035 0.00009 -0.00026 1.74547 A12 1.66458 0.00009 0.00017 0.00042 0.00059 1.66517 A13 1.73705 -0.00005 0.00053 -0.00042 0.00011 1.73716 A14 1.74570 0.00000 -0.00034 0.00010 -0.00025 1.74545 A15 1.66466 0.00008 0.00015 0.00039 0.00054 1.66520 A16 1.74570 0.00000 -0.00034 0.00010 -0.00025 1.74545 D1 1.10802 0.00004 -0.00019 0.00023 0.00005 1.10807 D2 -0.65816 0.00002 0.00018 0.00005 0.00023 -0.65793 D3 -1.10802 -0.00004 0.00019 -0.00023 -0.00005 -1.10807 D4 0.65816 -0.00002 -0.00018 -0.00005 -0.00023 0.65793 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 1.69896 0.00009 0.00004 0.00047 0.00050 1.69946 D7 -1.69896 -0.00009 -0.00004 -0.00047 -0.00050 -1.69946 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 1.10794 0.00004 -0.00018 0.00026 0.00009 1.10803 D10 -0.65822 0.00002 0.00019 0.00007 0.00026 -0.65795 D11 0.65822 -0.00002 -0.00019 -0.00007 -0.00026 0.65795 D12 -1.10794 -0.00004 0.00018 -0.00026 -0.00009 -1.10803 D13 -1.10794 -0.00004 0.00018 -0.00026 -0.00009 -1.10803 D14 0.65822 -0.00002 -0.00019 -0.00007 -0.00026 0.65795 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 1.69902 0.00009 0.00002 0.00044 0.00047 1.69949 D17 -1.69902 -0.00009 -0.00002 -0.00044 -0.00047 -1.69949 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.65816 -0.00002 -0.00018 -0.00005 -0.00023 0.65793 D20 -1.10802 -0.00004 0.00019 -0.00023 -0.00005 -1.10807 D21 -0.65816 0.00002 0.00018 0.00005 0.00023 -0.65793 D22 1.10802 0.00004 -0.00019 0.00023 0.00005 1.10807 D23 1.10794 0.00004 -0.00018 0.00026 0.00009 1.10803 D24 -0.65822 0.00002 0.00019 0.00007 0.00026 -0.65795 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.001363 0.001800 YES RMS Displacement 0.000502 0.001200 YES Predicted change in Energy=-8.033240D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1546 -DE/DX = -0.0001 ! ! R2 R(1,3) 2.1546 -DE/DX = -0.0001 ! ! R3 R(1,6) 2.4367 -DE/DX = 0.0001 ! ! R4 R(2,4) 2.1546 -DE/DX = -0.0001 ! ! R5 R(3,8) 2.1546 -DE/DX = -0.0001 ! ! R6 R(4,5) 2.1546 -DE/DX = -0.0001 ! ! R7 R(4,8) 2.4367 -DE/DX = 0.0001 ! ! R8 R(5,6) 2.1546 -DE/DX = -0.0001 ! ! R9 R(6,7) 2.1546 -DE/DX = -0.0001 ! ! R10 R(7,8) 2.1546 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 95.3736 -DE/DX = 0.0001 ! ! A2 A(2,1,6) 100.023 -DE/DX = 0.0 ! ! A3 A(3,1,6) 100.023 -DE/DX = 0.0 ! ! A4 A(1,2,4) 99.5257 -DE/DX = -0.0001 ! ! A5 A(1,3,8) 99.5257 -DE/DX = -0.0001 ! ! A6 A(2,4,5) 95.3778 -DE/DX = 0.0001 ! ! A7 A(2,4,8) 100.021 -DE/DX = 0.0 ! ! A8 A(5,4,8) 100.021 -DE/DX = 0.0 ! ! A9 A(4,5,6) 99.5257 -DE/DX = -0.0001 ! ! A10 A(1,6,5) 100.023 -DE/DX = 0.0 ! ! A11 A(1,6,7) 100.023 -DE/DX = 0.0 ! ! A12 A(5,6,7) 95.3736 -DE/DX = 0.0001 ! ! A13 A(6,7,8) 99.5257 -DE/DX = -0.0001 ! ! A14 A(3,8,4) 100.021 -DE/DX = 0.0 ! ! A15 A(3,8,7) 95.3778 -DE/DX = 0.0001 ! ! A16 A(4,8,7) 100.021 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 63.4851 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -37.7098 -DE/DX = 0.0 ! ! D3 D(2,1,3,8) -63.4851 -DE/DX = 0.0 ! ! D4 D(6,1,3,8) 37.7098 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 97.3432 -DE/DX = 0.0001 ! ! D7 D(3,1,6,5) -97.3432 -DE/DX = -0.0001 ! ! D8 D(3,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,4,5) 63.4802 -DE/DX = 0.0 ! ! D10 D(1,2,4,8) -37.7132 -DE/DX = 0.0 ! ! D11 D(1,3,8,4) 37.7132 -DE/DX = 0.0 ! ! D12 D(1,3,8,7) -63.4802 -DE/DX = 0.0 ! ! D13 D(2,4,5,6) -63.4802 -DE/DX = 0.0 ! ! D14 D(8,4,5,6) 37.7132 -DE/DX = 0.0 ! ! D15 D(2,4,8,3) 0.0 -DE/DX = 0.0 ! ! D16 D(2,4,8,7) 97.3467 -DE/DX = 0.0001 ! ! D17 D(5,4,8,3) -97.3467 -DE/DX = -0.0001 ! ! D18 D(5,4,8,7) 0.0 -DE/DX = 0.0 ! ! D19 D(4,5,6,1) 37.7098 -DE/DX = 0.0 ! ! D20 D(4,5,6,7) -63.4851 -DE/DX = 0.0 ! ! D21 D(1,6,7,8) -37.7098 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 63.4851 -DE/DX = 0.0 ! ! D23 D(6,7,8,3) 63.4802 -DE/DX = 0.0 ! ! D24 D(6,7,8,4) -37.7132 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 1.218335 1.401128 2 16 0 -1.593289 1.593333 -0.000011 3 16 0 1.593289 1.593333 -0.000011 4 15 0 -1.218368 0.000000 -1.401103 5 16 0 -1.593289 -1.593333 -0.000011 6 15 0 0.000000 -1.218335 1.401128 7 16 0 1.593289 -1.593333 -0.000011 8 15 0 1.218368 0.000000 -1.401103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 S 2.154620 0.000000 3 S 2.154620 3.186579 0.000000 4 P 3.289567 2.154608 3.522383 0.000000 5 S 3.522391 3.186667 4.506565 2.154608 0.000000 6 P 2.436669 3.522391 3.522391 3.289567 2.154620 7 S 3.522391 4.506565 3.186667 3.522383 3.186579 8 P 3.289567 3.522383 2.154608 2.436736 3.522383 6 7 8 6 P 0.000000 7 S 2.154620 0.000000 8 P 3.289567 2.154608 0.000000 Stoichiometry P4S4 Framework group C2V[SGV(P2),SGV'(P2),X(S4)] Deg. of freedom 6 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 1.218335 1.401127 2 16 0 -1.593289 1.593333 -0.000012 3 16 0 1.593289 1.593333 -0.000012 4 15 0 -1.218368 0.000000 -1.401103 5 16 0 -1.593289 -1.593333 -0.000012 6 15 0 0.000000 -1.218335 1.401127 7 16 0 1.593289 -1.593333 -0.000012 8 15 0 1.218368 0.000000 -1.401103 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7659219 0.7659070 0.6065284 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A2) (B1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (A2) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A2) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (B1) (A1) (A2) (A1) (B1) (B2) (B2) (B1) (A2) (A1) (A1) (B2) (B1) (A1) (A2) Virtual (B1) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (A2) (B2) (B1) (A2) (B2) (B1) (A1) (A1) (A1) (A1) (B1) (B2) (A2) (A2) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (A1) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (B1) (B2) (A1) (B1) (B2) (A2) (A2) (B2) (B1) (A1) (A1) (A2) (A2) (B2) (B1) (A2) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (B1) (A1) (A2) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (B2) (B1) (A1) (A2) (A2) (A1) (B2) (B1) (A1) (B1) (B2) (A2) (A2) (B2) (B1) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (B1) (A2) (A2) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (B1) (A2) (A2) (B2) (B1) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -88.89118 -88.89118 -88.89118 -88.89118 -77.13401 Alpha occ. eigenvalues -- -77.13401 -77.13401 -77.13401 -7.97783 -7.97779 Alpha occ. eigenvalues -- -7.97779 -7.97775 -6.62634 -6.62632 -6.62632 Alpha occ. eigenvalues -- -6.62628 -5.94114 -5.94114 -5.94114 -5.94114 Alpha occ. eigenvalues -- -5.93793 -5.93793 -5.93793 -5.93793 -5.93198 Alpha occ. eigenvalues -- -5.93197 -5.93197 -5.93197 -4.78804 -4.78804 Alpha occ. eigenvalues -- -4.78804 -4.78803 -4.78695 -4.78695 -4.78688 Alpha occ. eigenvalues -- -4.78687 -4.78307 -4.78306 -4.78303 -4.78303 Alpha occ. eigenvalues -- -0.85532 -0.79308 -0.79308 -0.73591 -0.69498 Alpha occ. eigenvalues -- -0.58463 -0.56820 -0.56820 -0.44938 -0.43129 Alpha occ. eigenvalues -- -0.40605 -0.40117 -0.40117 -0.33541 -0.33540 Alpha occ. eigenvalues -- -0.33412 -0.32277 -0.31389 -0.29807 -0.29807 Alpha occ. eigenvalues -- -0.27261 -0.25932 Alpha virt. eigenvalues -- -0.09790 -0.09790 -0.07593 -0.06920 -0.05801 Alpha virt. eigenvalues -- -0.05801 -0.05726 -0.02853 -0.02853 0.01540 Alpha virt. eigenvalues -- 0.09932 0.10784 0.10784 0.10790 0.11371 Alpha virt. eigenvalues -- 0.13589 0.13589 0.13941 0.15807 0.15808 Alpha virt. eigenvalues -- 0.15951 0.17056 0.18301 0.19777 0.20449 Alpha virt. eigenvalues -- 0.20450 0.21837 0.23082 0.23761 0.23761 Alpha virt. eigenvalues -- 0.24066 0.27173 0.27173 0.31831 0.33450 Alpha virt. eigenvalues -- 0.44786 0.46885 0.47059 0.47059 0.50432 Alpha virt. eigenvalues -- 0.52854 0.53397 0.54706 0.54706 0.56360 Alpha virt. eigenvalues -- 0.56499 0.57647 0.57648 0.58399 0.58400 Alpha virt. eigenvalues -- 0.61015 0.64961 0.64961 0.64985 0.66116 Alpha virt. eigenvalues -- 0.68292 0.68292 0.68393 0.68402 0.69949 Alpha virt. eigenvalues -- 0.75551 0.77136 0.77136 0.81151 0.81410 Alpha virt. eigenvalues -- 0.81411 0.83013 0.83451 0.85701 0.85703 Alpha virt. eigenvalues -- 0.86113 0.86132 0.86517 0.86518 0.97347 Alpha virt. eigenvalues -- 0.98927 0.98927 0.99136 1.02265 1.04152 Alpha virt. eigenvalues -- 1.04153 1.06838 1.40897 1.43284 1.51065 Alpha virt. eigenvalues -- 1.51065 1.51758 1.52833 1.52900 1.54250 Alpha virt. eigenvalues -- 1.54250 1.55795 1.55796 1.63220 1.63305 Alpha virt. eigenvalues -- 1.65431 1.67982 1.68164 1.68165 1.72375 Alpha virt. eigenvalues -- 1.81146 1.81147 1.83087 1.86984 1.94131 Alpha virt. eigenvalues -- 1.94134 6.55904 6.74624 6.74624 6.76938 Alpha virt. eigenvalues -- 7.54091 7.63823 7.63824 7.76594 13.68964 Alpha virt. eigenvalues -- 13.75363 13.75364 13.78337 13.79862 13.80311 Alpha virt. eigenvalues -- 13.83022 13.83023 13.85074 13.85397 13.89015 Alpha virt. eigenvalues -- 13.89015 17.17232 17.19273 17.19275 17.22461 Alpha virt. eigenvalues -- 17.27385 17.28800 17.29810 17.29811 17.30287 Alpha virt. eigenvalues -- 17.31078 17.33928 17.33930 162.68995 162.89432 Alpha virt. eigenvalues -- 162.89432 162.91083 188.64826 188.79260 188.79261 Alpha virt. eigenvalues -- 188.94205 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 14.691503 0.144705 0.144705 -0.076679 -0.047571 0.144642 2 S 0.144705 16.108459 -0.088843 0.144710 -0.088829 -0.047571 3 S 0.144705 -0.088843 16.108459 -0.047575 -0.002111 -0.047571 4 P -0.076679 0.144710 -0.047575 14.691500 0.144710 -0.076679 5 S -0.047571 -0.088829 -0.002111 0.144710 16.108459 0.144705 6 P 0.144642 -0.047571 -0.047571 -0.076679 0.144705 14.691503 7 S -0.047571 -0.002111 -0.088829 -0.047575 -0.088843 0.144705 8 P -0.076679 -0.047575 0.144710 0.144646 -0.047575 -0.076679 7 8 1 P -0.047571 -0.076679 2 S -0.002111 -0.047575 3 S -0.088829 0.144710 4 P -0.047575 0.144646 5 S -0.088843 -0.047575 6 P 0.144705 -0.076679 7 S 16.108459 0.144710 8 P 0.144710 14.691500 Mulliken atomic charges: 1 1 P 0.122946 2 S -0.122944 3 S -0.122944 4 P 0.122943 5 S -0.122944 6 P 0.122946 7 S -0.122944 8 P 0.122943 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 P 0.122946 2 S -0.122944 3 S -0.122944 4 P 0.122943 5 S -0.122944 6 P 0.122946 7 S -0.122944 8 P 0.122943 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 2143.2380 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -111.3214 YY= -111.3206 ZZ= -105.7604 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.8540 YY= -1.8531 ZZ= 3.7071 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0001 XYY= 0.0000 XXY= 0.0000 XXZ= -1.2328 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.2330 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1245.6379 YYYY= -1245.6542 ZZZZ= -829.4463 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -413.7217 XXZZ= -335.4219 YYZZ= -335.4257 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.232675620279D+03 E-N=-9.501132079164D+03 KE= 2.954432027430D+03 Symmetry A1 KE= 1.018890474204D+03 Symmetry A2 KE= 4.610360155227D+02 Symmetry B1 KE= 7.372527909324D+02 Symmetry B2 KE= 7.372527467714D+02 1|1|UNPC-UNK|FOpt|RB3LYP|6-311G(d)|P4S4|PCUSER|10-Mar-2011|0||# opt b3 lyp/6-311g(d) geom=connectivity||Geometry Optimisation for alpha-P4S4| |0,1|P,0.,1.218334665,1.4011275398|S,-1.593289363,1.5933332815,-0.0000 114924|S,1.593289363,1.5933332815,-0.0000114924|P,-1.2183679075,0.,-1. 4011027521|S,-1.593289363,-1.5933332815,-0.0000114924|P,0.,-1.21833466 5,1.4011275398|S,1.593289363,-1.5933332815,-0.0000114924|P,1.218367907 5,0.,-1.4011027521||Version=IA32W-G03RevE.01|State=1-A1|HF=-2958.46949 09|RMSD=8.482e-009|RMSF=1.041e-004|Thermal=0.|Dipole=0.,0.,0.000055|PG =C02V [SGV(P2),SGV'(P2),X(S4)]||@ QED = W**5 (WHICH WAS WHAT WE WANTED) Job cpu time: 0 days 0 hours 4 minutes 26.0 seconds. File lengths (MBytes): RWF= 34 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Thu Mar 10 13:39:14 2011.