Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4792. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), 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. 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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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, 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, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 10-Mar-2016 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\dl3715\Desktop\1stYlab\s2_optf_dl3715.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=(full,nbo) ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ------- s2_optf ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -2.9323 -3.76161 0. S -4.2323 -3.76161 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.932298 -3.761610 0.000000 2 16 0 -4.232298 -3.761610 0.000000 --------------------------------------------------------------------- Stoichiometry S2 Framework group D*H[C*(S.S)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.650000 2 16 0 0.000000 0.000000 -0.650000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 18.7063781 18.7063781 Standard basis: 6-31G(d,p) (6D, 7F) There are 10 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 4 symmetry adapted cartesian basis functions of B2G symmetry. There are 4 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 4 symmetry adapted cartesian basis functions of B2U symmetry. There are 4 symmetry adapted cartesian basis functions of B3U symmetry. There are 10 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 4 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 4 symmetry adapted basis functions of B2U symmetry. There are 4 symmetry adapted basis functions of B3U symmetry. 38 basis functions, 104 primitive gaussians, 38 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 104.2072041531 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 38 RedAO= T EigKep= 4.64D-03 NBF= 10 1 4 4 1 10 4 4 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 4 4 1 10 4 4 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) Virtual (PIG) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (DLTG) (DLTG) (PIU) (PIU) (SGU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) Keep R1 ints in memory in symmetry-blocked form, NReq=1164811. 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(RB3LYP) = -795.639367220 A.U. after 9 cycles NFock= 9 Conv=0.73D-08 -V/T= 1.9973 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGU) (SGG) (SGG) (SGU) (SGG) (PIU) (PIG) (SGU) (PIU) (PIG) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) Virtual (PIG) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (SGU) (PIG) (DLTG) (DLTG) (PIU) (PIU) (?A) (?A) (?A) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) Unable to determine electronic state: partially filled degenerate orbitals. Alpha occ. eigenvalues -- -88.88131 -88.88130 -8.00674 -7.99176 -5.98675 Alpha occ. eigenvalues -- -5.95574 -5.95113 -5.94717 -5.94294 -5.93838 Alpha occ. eigenvalues -- -1.03198 -0.53656 -0.50676 -0.48302 -0.38694 Alpha occ. eigenvalues -- -0.13225 Alpha virt. eigenvalues -- -0.09586 0.13916 0.14805 0.19943 0.21978 Alpha virt. eigenvalues -- 0.29063 0.42195 0.43392 0.43413 0.54963 Alpha virt. eigenvalues -- 0.55078 0.56820 0.58520 0.67629 0.88291 Alpha virt. eigenvalues -- 0.88486 0.91711 1.36349 1.38859 2.48262 Alpha virt. eigenvalues -- 3.87140 3.94662 Molecular Orbital Coefficients: 1 2 3 4 5 (SGU)--O (SGG)--O (SGG)--O (SGU)--O (SGG)--O Eigenvalues -- -88.88131 -88.88130 -8.00674 -7.99176 -5.98675 1 1 S 1S 0.70434 0.70435 -0.19714 -0.19777 -0.00669 2 2S 0.01059 0.01062 0.71868 0.72391 0.02721 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00008 -0.00002 -0.01646 -0.01128 0.69410 6 3S -0.01722 -0.01710 0.06039 0.06668 -0.00244 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ -0.00054 0.00009 -0.00353 -0.00821 0.02651 10 4S 0.00449 0.00175 -0.00904 -0.03783 -0.00242 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ -0.00089 -0.00018 0.00196 0.01177 -0.00780 14 5XX 0.00592 0.00618 -0.01619 -0.01399 0.00501 15 5YY 0.00592 0.00618 -0.01672 -0.01455 0.00505 16 5ZZ 0.00652 0.00603 -0.01111 -0.01081 -0.00735 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 S 1S -0.70434 0.70435 -0.19714 0.19777 -0.00669 21 2S -0.01059 0.01062 0.71868 -0.72391 0.02721 22 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PZ -0.00008 0.00002 0.01646 -0.01128 -0.69410 25 3S 0.01722 -0.01710 0.06039 -0.06668 -0.00244 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PZ -0.00054 -0.00009 0.00353 -0.00821 -0.02651 29 4S -0.00449 0.00175 -0.00904 0.03783 -0.00242 30 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 4PZ -0.00089 0.00018 -0.00196 0.01177 0.00780 33 5XX -0.00592 0.00618 -0.01619 0.01399 0.00501 34 5YY -0.00592 0.00618 -0.01672 0.01455 0.00505 35 5ZZ -0.00652 0.00603 -0.01111 0.01081 -0.00735 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (PIU)--O (PIG)--O (SGU)--O (PIU)--O (PIG)--O Eigenvalues -- -5.95574 -5.95113 -5.94717 -5.94294 -5.93838 1 1 S 1S 0.00000 0.00000 -0.00284 0.00000 0.00000 2 2S 0.00000 0.00000 0.00807 0.00000 0.00000 3 2PX 0.69979 0.70043 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.70006 0.70075 5 2PZ 0.00000 0.00000 0.70213 0.00000 0.00000 6 3S 0.00000 0.00000 -0.01135 0.00000 0.00000 7 3PX 0.02193 0.02504 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.02110 0.02388 9 3PZ 0.00000 0.00000 0.03365 0.00000 0.00000 10 4S 0.00000 0.00000 0.00016 0.00000 0.00000 11 4PX -0.00576 -0.00923 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.00546 -0.00865 13 4PZ 0.00000 0.00000 -0.00550 0.00000 0.00000 14 5XX 0.00000 0.00000 0.00215 0.00000 0.00000 15 5YY 0.00000 0.00000 0.00210 0.00000 0.00000 16 5ZZ 0.00000 0.00000 -0.00508 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ -0.00179 -0.00296 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 -0.00187 -0.00282 20 2 S 1S 0.00000 0.00000 0.00284 0.00000 0.00000 21 2S 0.00000 0.00000 -0.00807 0.00000 0.00000 22 2PX 0.69979 -0.70043 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.70006 -0.70075 24 2PZ 0.00000 0.00000 0.70213 0.00000 0.00000 25 3S 0.00000 0.00000 0.01135 0.00000 0.00000 26 3PX 0.02193 -0.02504 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.02110 -0.02388 28 3PZ 0.00000 0.00000 0.03365 0.00000 0.00000 29 4S 0.00000 0.00000 -0.00016 0.00000 0.00000 30 4PX -0.00576 0.00923 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 -0.00546 0.00865 32 4PZ 0.00000 0.00000 -0.00550 0.00000 0.00000 33 5XX 0.00000 0.00000 -0.00215 0.00000 0.00000 34 5YY 0.00000 0.00000 -0.00210 0.00000 0.00000 35 5ZZ 0.00000 0.00000 0.00508 0.00000 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00179 -0.00296 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00187 -0.00282 11 12 13 14 15 (SGG)--O (SGU)--O (PIU)--O (PIU)--O (SGG)--O Eigenvalues -- -1.03198 -0.53656 -0.50676 -0.48302 -0.38694 1 1 S 1S 0.06176 0.05221 0.00000 0.00000 0.01257 2 2S -0.29827 -0.24230 0.00000 0.00000 -0.05124 3 2PX 0.00000 0.00000 -0.21004 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 -0.20987 0.00000 5 2PZ 0.14601 -0.09638 0.00000 0.00000 -0.23055 6 3S 0.47891 0.50892 0.00000 0.00000 0.15252 7 3PX 0.00000 0.00000 0.51267 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.51445 0.00000 9 3PZ -0.23711 0.24196 0.00000 0.00000 0.52788 10 4S 0.06507 0.43028 0.00000 0.00000 0.28360 11 4PX 0.00000 0.00000 0.11611 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.11718 0.00000 13 4PZ 0.02430 -0.00808 0.00000 0.00000 0.11723 14 5XX -0.03224 0.01598 0.00000 0.00000 0.03677 15 5YY -0.04536 0.00327 0.00000 0.00000 0.03011 16 5ZZ 0.06373 -0.04003 0.00000 0.00000 -0.06656 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 -0.11219 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 -0.10563 0.00000 20 2 S 1S 0.06176 -0.05221 0.00000 0.00000 0.01257 21 2S -0.29827 0.24230 0.00000 0.00000 -0.05124 22 2PX 0.00000 0.00000 -0.21004 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 -0.20987 0.00000 24 2PZ -0.14601 -0.09638 0.00000 0.00000 0.23055 25 3S 0.47891 -0.50892 0.00000 0.00000 0.15252 26 3PX 0.00000 0.00000 0.51267 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.51445 0.00000 28 3PZ 0.23711 0.24196 0.00000 0.00000 -0.52788 29 4S 0.06507 -0.43028 0.00000 0.00000 0.28360 30 4PX 0.00000 0.00000 0.11611 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 0.11718 0.00000 32 4PZ -0.02430 -0.00808 0.00000 0.00000 -0.11723 33 5XX -0.03224 -0.01598 0.00000 0.00000 0.03677 34 5YY -0.04536 -0.00327 0.00000 0.00000 0.03011 35 5ZZ 0.06373 0.04003 0.00000 0.00000 -0.06656 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.11219 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.10563 0.00000 16 17 18 19 20 (PIG)--O (PIG)--V (SGG)--V (SGU)--V (PIU)--V Eigenvalues -- -0.13225 -0.09586 0.13916 0.14805 0.19943 1 1 S 1S 0.00000 0.00000 0.03047 0.02701 0.00000 2 2S 0.00000 0.00000 -0.02714 -0.13709 0.00000 3 2PX 0.00000 -0.18679 0.00000 0.00000 0.12733 4 2PY -0.18788 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.04851 0.02755 0.00000 6 3S 0.00000 0.00000 0.71344 0.28227 0.00000 7 3PX 0.00000 0.52930 0.00000 0.00000 -0.52157 8 3PY 0.53580 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -0.14794 -0.03569 0.00000 10 4S 0.00000 0.00000 -0.48252 5.25151 0.00000 11 4PX 0.00000 0.62918 0.00000 0.00000 0.65925 12 4PY 0.61700 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.79036 -2.94162 0.00000 14 5XX 0.00000 0.00000 -0.09192 0.06458 0.00000 15 5YY 0.00000 0.00000 -0.07214 0.04805 0.00000 16 5ZZ 0.00000 0.00000 0.20104 -0.16027 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.06568 0.00000 0.00000 0.24400 19 5YZ 0.06805 0.00000 0.00000 0.00000 0.00000 20 2 S 1S 0.00000 0.00000 0.03047 -0.02701 0.00000 21 2S 0.00000 0.00000 -0.02714 0.13709 0.00000 22 2PX 0.00000 0.18679 0.00000 0.00000 0.12733 23 2PY 0.18788 0.00000 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00000 -0.04851 0.02755 0.00000 25 3S 0.00000 0.00000 0.71344 -0.28227 0.00000 26 3PX 0.00000 -0.52930 0.00000 0.00000 -0.52157 27 3PY -0.53580 0.00000 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.14794 -0.03569 0.00000 29 4S 0.00000 0.00000 -0.48252 -5.25151 0.00000 30 4PX 0.00000 -0.62918 0.00000 0.00000 0.65925 31 4PY -0.61700 0.00000 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 -0.79036 -2.94162 0.00000 33 5XX 0.00000 0.00000 -0.09192 -0.06458 0.00000 34 5YY 0.00000 0.00000 -0.07214 -0.04805 0.00000 35 5ZZ 0.00000 0.00000 0.20104 0.16027 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.06568 0.00000 0.00000 -0.24400 38 5YZ 0.06805 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 (PIU)--V (SGG)--V (PIG)--V (SGU)--V (PIG)--V Eigenvalues -- 0.21978 0.29063 0.42195 0.43392 0.43413 1 1 S 1S 0.00000 -0.03528 0.00000 -0.02861 0.00000 2 2S 0.00000 0.05471 0.00000 -0.01861 0.00000 3 2PX 0.00000 0.00000 0.22286 0.00000 0.00000 4 2PY 0.12814 0.00000 0.00000 0.00000 0.22063 5 2PZ 0.00000 0.14815 0.00000 0.17379 0.00000 6 3S 0.00000 -0.76001 0.00000 -0.82951 0.00000 7 3PX 0.00000 0.00000 -0.92797 0.00000 0.00000 8 3PY -0.52362 0.00000 0.00000 0.00000 -0.92258 9 3PZ 0.00000 -0.54061 0.00000 -0.70093 0.00000 10 4S 0.00000 0.91239 0.00000 5.20097 0.00000 11 4PX 0.00000 0.00000 1.47720 0.00000 0.00000 12 4PY 0.65777 0.00000 0.00000 0.00000 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0.00024 34 5YY 0.00000 0.00000 -0.00240 0.00024 0.00086 35 5ZZ 0.00000 0.00000 0.00515 -0.00178 -0.00220 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00381 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.01587 0.00000 0.00000 0.00000 16 17 18 19 20 16 5ZZ 0.02099 17 5XY 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.02520 19 5YZ 0.00000 0.00000 0.00000 0.03160 20 2 S 1S 0.00021 0.00000 0.00000 0.00000 2.15384 21 2S -0.00916 0.00000 0.00000 0.00000 -0.15860 22 2PX 0.00000 0.00000 -0.00251 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 -0.00366 0.00000 24 2PZ -0.00525 0.00000 0.00000 0.00000 0.00000 25 3S 0.03590 0.00000 0.00000 0.00000 0.00018 26 3PX 0.00000 0.00000 0.03484 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.05502 0.00000 28 3PZ 0.03923 0.00000 0.00000 0.00000 0.00000 29 4S 0.00174 0.00000 0.00000 0.00000 0.00283 30 4PX 0.00000 0.00000 0.00381 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 0.01587 0.00000 32 4PZ 0.00515 0.00000 0.00000 0.00000 0.00000 33 5XX -0.00178 0.00000 0.00000 0.00000 0.00007 34 5YY -0.00220 0.00000 0.00000 0.00000 0.00006 35 5ZZ 0.00684 0.00000 0.00000 0.00000 0.00007 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.01034 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00536 0.00000 21 22 23 24 25 21 2S 2.38375 22 2PX 0.00000 2.04886 23 2PY 0.00000 0.00000 2.12094 24 2PZ 0.00000 0.00000 0.00000 2.11784 25 3S -0.11804 0.00000 0.00000 0.00000 1.04087 26 3PX 0.00000 -0.04645 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 -0.11000 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 -0.08537 0.00000 29 4S -0.08572 0.00000 0.00000 0.00000 0.48080 30 4PX 0.00000 -0.00486 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 -0.02095 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.00000 -0.00448 0.00000 33 5XX -0.00551 0.00000 0.00000 0.00000 -0.00563 34 5YY -0.00346 0.00000 0.00000 0.00000 -0.02582 35 5ZZ -0.00682 0.00000 0.00000 0.00000 -0.00224 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 3PX 0.52788 27 3PY 0.00000 1.10550 28 3PZ 0.00000 0.00000 0.79067 29 4S 0.00000 0.00000 0.00000 0.54270 30 4PX 0.07496 0.00000 0.00000 0.00000 0.02720 31 4PY 0.00000 0.49482 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.06800 0.00000 0.00000 33 5XX 0.00000 0.00000 0.00000 0.01899 0.00000 34 5YY 0.00000 0.00000 0.00000 0.00922 0.00000 35 5ZZ 0.00000 0.00000 0.00000 -0.03748 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 4PY 0.78905 32 4PZ 0.00000 0.02927 33 5XX 0.00000 0.00000 0.00642 34 5YY 0.00000 0.00000 0.00213 0.00714 35 5ZZ 0.00000 0.00000 -0.00319 -0.00310 0.02099 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 36 5XY 0.00000 37 5XZ 0.00000 0.02520 38 5YZ 0.00000 0.00000 0.03160 Gross orbital populations: 1 1 1 S 1S 1.99863 2 2S 1.98834 3 2PX 1.98717 4 2PY 1.99243 5 2PZ 1.99007 6 3S 1.33483 7 3PX 0.77876 8 3PY 1.33266 9 3PZ 1.07237 10 4S 0.61186 11 4PX 0.16239 12 4PY 0.57073 13 4PZ 0.01198 14 5XX -0.01039 15 5YY -0.03660 16 5ZZ 0.03890 17 5XY 0.00000 18 5XZ 0.07168 19 5YZ 0.10419 20 2 S 1S 1.99863 21 2S 1.98834 22 2PX 1.98717 23 2PY 1.99243 24 2PZ 1.99007 25 3S 1.33483 26 3PX 0.77876 27 3PY 1.33266 28 3PZ 1.07237 29 4S 0.61186 30 4PX 0.16239 31 4PY 0.57073 32 4PZ 0.01198 33 5XX -0.01039 34 5YY -0.03660 35 5ZZ 0.03890 36 5XY 0.00000 37 5XZ 0.07168 38 5YZ 0.10419 Condensed to atoms (all electrons): 1 2 1 S 16.618601 -0.618601 2 S -0.618601 16.618601 Mulliken charges: 1 1 S 0.000000 2 S 0.000000 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.000000 2 S 0.000000 Electronic spatial extent (au): = 103.6750 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= -21.0918 YY= -26.7614 ZZ= -26.6539 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.7439 YY= -1.9257 ZZ= -1.8182 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -21.5360 YYYY= -35.4600 ZZZZ= -99.0827 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.4992 XXZZ= -18.8288 YYZZ= -27.4118 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.042072041531D+02 E-N=-2.102675009999D+03 KE= 7.977938559150D+02 Symmetry AG KE= 3.259252901878D+02 Symmetry B1G KE= 3.366982582973D-34 Symmetry B2G KE= 3.502076500136D+01 Symmetry B3G KE= 3.880639313303D+01 Symmetry AU KE= 1.065861587577D-33 Symmetry B1U KE= 3.194964713496D+02 Symmetry B2U KE= 3.927413300391D+01 Symmetry B3U KE= 3.927080323928D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (SGU)--O -88.881314 120.970429 2 (SGG)--O -88.881298 120.972788 3 (SGG)--O -8.006738 18.346235 4 (SGU)--O -7.991758 18.523968 5 (SGG)--O -5.986751 17.212421 6 (PIU)--O -5.955743 17.468417 7 (PIG)--O -5.951125 17.510383 8 (SGU)--O -5.947171 17.623848 9 (PIU)--O -5.942943 17.479956 10 (PIG)--O -5.938380 17.523801 11 (SGG)--O -1.031982 3.842569 12 (SGU)--O -0.536564 2.629990 13 (PIU)--O -0.506763 2.166985 14 (PIU)--O -0.483022 2.157110 15 (SGG)--O -0.386945 2.588632 16 (PIG)--O -0.132250 1.879396 17 (PIG)--V -0.095856 1.858314 18 (SGG)--V 0.139164 1.259973 19 (SGU)--V 0.148051 1.108594 20 (PIU)--V 0.199426 1.375013 21 (PIU)--V 0.219784 1.390040 22 (SGG)--V 0.290630 2.026372 23 (PIG)--V 0.421951 2.566857 24 (SGU)--V 0.433925 2.318243 25 (PIG)--V 0.434128 2.528210 26 (DLTG)--V 0.549634 2.117784 27 (DLTG)--V 0.550784 2.117106 28 (PIU)--V 0.568199 2.550696 29 (PIU)--V 0.585205 2.534003 30 V 0.676286 3.041058 31 V 0.882911 2.483683 32 V 0.884857 2.487994 33 (SGG)--V 0.917105 2.519265 34 (PIG)--V 1.363488 3.354913 35 (PIG)--V 1.388589 3.359060 36 (SGU)--V 2.482618 8.109812 37 (SGG)--V 3.871400 13.216285 38 (SGU)--V 3.946616 12.564395 Total kinetic energy from orbitals= 7.977938559150D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: s2_optf Storage needed: 4604 in NPA, 5913 in NBO ( 268435428 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 S 1 S Cor( 1S) 2.00000 -87.39298 2 S 1 S Cor( 2S) 1.99872 -8.92049 3 S 1 S Val( 3S) 1.60991 -0.96029 4 S 1 S Ryd( 4S) 0.03825 0.36949 5 S 1 S Ryd( 5S) 0.00002 3.88553 6 S 1 px Cor( 2p) 1.99953 -5.94307 7 S 1 px Val( 3p) 0.95915 -0.27500 8 S 1 px Ryd( 4p) 0.00520 0.33686 9 S 1 py Cor( 2p) 1.99986 -5.93065 10 S 1 py Val( 3p) 1.90258 -0.28221 11 S 1 py Ryd( 4p) 0.06126 0.35267 12 S 1 pz Cor( 2p) 1.99842 -5.94169 13 S 1 pz Val( 3p) 1.31511 -0.33443 14 S 1 pz Ryd( 4p) 0.01084 0.43267 15 S 1 dxy Ryd( 3d) 0.00000 0.71627 16 S 1 dxz Ryd( 3d) 0.03612 0.90301 17 S 1 dyz Ryd( 3d) 0.03631 0.92575 18 S 1 dx2y2 Ryd( 3d) 0.00026 0.71742 19 S 1 dz2 Ryd( 3d) 0.02848 1.49022 20 S 2 S Cor( 1S) 2.00000 -87.39298 21 S 2 S Cor( 2S) 1.99872 -8.92049 22 S 2 S Val( 3S) 1.60991 -0.96029 23 S 2 S Ryd( 4S) 0.03825 0.36949 24 S 2 S Ryd( 5S) 0.00002 3.88553 25 S 2 px Cor( 2p) 1.99953 -5.94307 26 S 2 px Val( 3p) 0.95915 -0.27500 27 S 2 px Ryd( 4p) 0.00520 0.33686 28 S 2 py Cor( 2p) 1.99986 -5.93065 29 S 2 py Val( 3p) 1.90258 -0.28221 30 S 2 py Ryd( 4p) 0.06126 0.35267 31 S 2 pz Cor( 2p) 1.99842 -5.94169 32 S 2 pz Val( 3p) 1.31511 -0.33443 33 S 2 pz Ryd( 4p) 0.01084 0.43267 34 S 2 dxy Ryd( 3d) 0.00000 0.71627 35 S 2 dxz Ryd( 3d) 0.03612 0.90301 36 S 2 dyz Ryd( 3d) 0.03631 0.92575 37 S 2 dx2y2 Ryd( 3d) 0.00026 0.71742 38 S 2 dz2 Ryd( 3d) 0.02848 1.49022 WARNING: 2 low occupancy (<1.9990e) core orbitals found on S 1 2 low occupancy (<1.9990e) core orbitals found on S 2 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- S 1 0.00000 9.99652 5.78674 0.21673 16.00000 S 2 0.00000 9.99652 5.78674 0.21673 16.00000 ======================================================================= * Total * 0.00000 19.99305 11.57349 0.43346 32.00000 Natural Population -------------------------------------------------------- Core 19.99305 ( 99.9652% of 20) Valence 11.57349 ( 96.4457% of 12) Natural Minimal Basis 31.56654 ( 98.6454% of 32) Natural Rydberg Basis 0.43346 ( 1.3546% of 32) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- S 1 [core]3S( 1.61)3p( 4.18)4S( 0.04)3d( 0.10)4p( 0.08) S 2 [core]3S( 1.61)3p( 4.18)4S( 0.04)3d( 0.10)4p( 0.08) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 31.82440 0.17560 10 2 0 4 0 0 0.33 2(2) 1.90 31.82440 0.17560 10 2 0 4 0 0 0.33 3(1) 1.80 31.82440 0.17560 10 2 0 4 0 0 0.33 4(2) 1.80 31.82440 0.17560 10 2 0 4 0 0 0.33 5(1) 1.70 31.82440 0.17560 10 2 0 4 0 0 0.33 6(2) 1.70 31.82440 0.17560 10 2 0 4 0 0 0.33 7(1) 1.60 31.82440 0.17560 10 2 0 4 0 0 0.33 8(2) 1.60 31.82440 0.17560 10 2 0 4 0 0 0.33 9(1) 1.50 31.82440 0.17560 10 2 0 4 0 0 0.33 10(2) 1.50 31.82440 0.17560 10 2 0 4 0 0 0.33 11(1) 1.90 31.82440 0.17560 10 2 0 4 0 0 0.33 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 2 low occupancy (<1.9990e) core orbitals found on S 1 2 low occupancy (<1.9990e) core orbitals found on S 2 -------------------------------------------------------- Core 19.99303 ( 99.965% of 20) Valence Lewis 11.83137 ( 98.595% of 12) ================== ============================ Total Lewis 31.82440 ( 99.451% of 32) ----------------------------------------------------- Valence non-Lewis 0.00314 ( 0.010% of 32) Rydberg non-Lewis 0.17247 ( 0.539% of 32) ================== ============================ Total non-Lewis 0.17560 ( 0.549% of 32) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) S 1 - S 2 ( 50.00%) 0.7071* S 1 s( 0.00%)p 1.00( 96.40%)d 0.04( 3.60%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9792 -0.0719 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1899 0.0000 0.0000 0.0000 ( 50.00%) 0.7071* S 2 s( 0.00%)p 1.00( 96.40%)d 0.04( 3.60%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9792 -0.0719 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1899 0.0000 0.0000 0.0000 2. (2.00000) BD ( 2) S 1 - S 2 ( 50.00%) 0.7071* S 1 s( 39.37%)p 1.48( 58.33%)d 0.06( 2.30%) 0.0000 0.0000 -0.6069 0.1593 -0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7574 -0.0984 0.0000 0.0000 0.0000 -0.0083 -0.1514 ( 50.00%) 0.7071* S 2 s( 39.37%)p 1.48( 58.33%)d 0.06( 2.30%) 0.0000 0.0000 -0.6069 0.1593 -0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7574 0.0984 0.0000 0.0000 0.0000 -0.0083 -0.1514 3. (2.00000) CR ( 1) S 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (1.99871) CR ( 2) S 1 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99953) CR ( 3) S 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99985) CR ( 4) S 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0008 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99842) CR ( 5) S 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (2.00000) CR ( 1) S 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99871) CR ( 2) S 2 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99953) CR ( 3) S 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99985) CR ( 4) S 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0008 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99842) CR ( 5) S 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99279) LP ( 1) S 1 s( 62.65%)p 0.59( 37.16%)d 0.00( 0.19%) 0.0000 -0.0006 0.7892 0.0611 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 0.6095 -0.0131 0.0000 0.0000 0.0000 0.0094 -0.0424 14. (1.92289) LP ( 2) S 1 s( 0.00%)p 1.00( 99.66%)d 0.00( 0.34%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0008 0.9947 0.0848 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0584 0.0000 0.0000 15. (1.99279) LP ( 1) S 2 s( 62.65%)p 0.59( 37.16%)d 0.00( 0.19%) 0.0000 -0.0006 0.7892 0.0611 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0004 -0.6095 0.0131 0.0000 0.0000 0.0000 0.0094 -0.0424 16. (1.92289) LP ( 2) S 2 s( 0.00%)p 1.00( 99.66%)d 0.00( 0.34%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0008 0.9947 0.0848 0.0000 0.0000 0.0000 0.0000 0.0000 0.0584 0.0000 0.0000 17. (0.07725) RY*( 1) S 1 s( 0.00%)p 1.00( 61.50%)d 0.63( 38.50%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0304 0.7836 0.0000 0.0000 0.0000 0.0000 0.0000 0.6205 0.0000 0.0000 18. (0.00847) RY*( 2) S 1 s( 64.16%)p 0.21( 13.22%)d 0.35( 22.62%) 0.0000 0.0000 0.0860 0.7956 0.0354 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2301 -0.2816 0.0000 0.0000 0.0000 -0.0126 -0.4754 19. (0.00039) RY*( 3) S 1 s( 30.45%)p 1.32( 40.31%)d 0.96( 29.24%) 0.0000 0.0000 -0.0381 0.5490 0.0411 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0413 0.6336 0.0000 0.0000 0.0000 0.1638 0.5153 20. (0.00008) RY*( 4) S 1 s( 0.00%)p 1.00( 23.47%)d 3.26( 76.53%) 21. (0.00003) RY*( 5) S 1 s( 10.64%)p 4.18( 44.52%)d 4.21( 44.84%) 22. (0.00001) RY*( 6) S 1 s( 0.00%)p 1.00( 38.85%)d 1.57( 61.15%) 23. (0.00000) RY*( 7) S 1 s( 92.19%)p 0.05( 4.39%)d 0.04( 3.42%) 24. (0.00000) RY*( 8) S 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 25. (0.00000) RY*( 9) S 1 s( 0.54%)p 3.87( 2.07%)d99.99( 97.39%) 26. (0.00001) RY*(10) S 1 s( 0.00%)p 1.00( 80.13%)d 0.25( 19.87%) 27. (0.07725) RY*( 1) S 2 s( 0.00%)p 1.00( 61.50%)d 0.63( 38.50%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0304 0.7836 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6205 0.0000 0.0000 28. (0.00847) RY*( 2) S 2 s( 64.16%)p 0.21( 13.22%)d 0.35( 22.62%) 0.0000 0.0000 0.0860 0.7956 0.0354 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2301 0.2816 0.0000 0.0000 0.0000 -0.0126 -0.4754 29. (0.00039) RY*( 3) S 2 s( 30.45%)p 1.32( 40.31%)d 0.96( 29.24%) 0.0000 0.0000 -0.0381 0.5490 0.0411 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0413 -0.6336 0.0000 0.0000 0.0000 0.1638 0.5153 30. (0.00008) RY*( 4) S 2 s( 0.00%)p 1.00( 23.47%)d 3.26( 76.53%) 31. (0.00003) RY*( 5) S 2 s( 10.64%)p 4.18( 44.52%)d 4.21( 44.84%) 32. (0.00001) RY*( 6) S 2 s( 0.00%)p 1.00( 38.85%)d 1.57( 61.15%) 33. (0.00000) RY*( 7) S 2 s( 92.19%)p 0.05( 4.39%)d 0.04( 3.42%) 34. (0.00000) RY*( 8) S 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 35. (0.00000) RY*( 9) S 2 s( 0.54%)p 3.87( 2.07%)d99.99( 97.39%) 36. (0.00001) RY*(10) S 2 s( 0.00%)p 1.00( 80.13%)d 0.25( 19.87%) 37. (0.00077) BD*( 1) S 1 - S 2 ( 50.00%) 0.7071* S 1 s( 0.00%)p 1.00( 96.40%)d 0.04( 3.60%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9792 -0.0719 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1899 0.0000 0.0000 0.0000 ( 50.00%) -0.7071* S 2 s( 0.00%)p 1.00( 96.40%)d 0.04( 3.60%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9792 -0.0719 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1899 0.0000 0.0000 0.0000 38. (0.00237) BD*( 2) S 1 - S 2 ( 50.00%) 0.7071* S 1 s( 39.37%)p 1.48( 58.33%)d 0.06( 2.30%) 0.0000 0.0000 -0.6069 0.1593 -0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7574 -0.0984 0.0000 0.0000 0.0000 -0.0083 -0.1514 ( 50.00%) -0.7071* S 2 s( 39.37%)p 1.48( 58.33%)d 0.06( 2.30%) 0.0000 0.0000 -0.6069 0.1593 -0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7574 0.0984 0.0000 0.0000 0.0000 -0.0083 -0.1514 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) S 1 - S 2 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 13. LP ( 1) S 1 -- -- 0.0 0.0 -- -- -- -- 14. LP ( 2) S 1 -- -- 90.0 90.0 -- -- -- -- 15. LP ( 1) S 2 -- -- 180.0 0.0 -- -- -- -- 16. LP ( 2) S 2 -- -- 90.0 90.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 2. BD ( 2) S 1 - S 2 / 18. RY*( 2) S 1 2.84 1.95 0.067 2. BD ( 2) S 1 - S 2 / 28. RY*( 2) S 2 2.84 1.95 0.067 3. CR ( 1) S 1 / 28. RY*( 2) S 2 1.30 87.84 0.302 4. CR ( 2) S 1 / 19. RY*( 3) S 1 1.12 9.75 0.093 4. CR ( 2) S 1 / 28. RY*( 2) S 2 10.52 9.37 0.281 4. CR ( 2) S 1 / 29. RY*( 3) S 2 0.62 9.75 0.069 5. CR ( 3) S 1 / 37. BD*( 1) S 1 - S 2 1.44 5.99 0.083 7. CR ( 5) S 1 / 28. RY*( 2) S 2 0.87 6.39 0.067 7. CR ( 5) S 1 / 38. BD*( 2) S 1 - S 2 4.64 6.64 0.157 8. CR ( 1) S 2 / 18. RY*( 2) S 1 1.30 87.84 0.302 9. CR ( 2) S 2 / 18. RY*( 2) S 1 10.52 9.37 0.281 9. CR ( 2) S 2 / 19. RY*( 3) S 1 0.62 9.75 0.069 9. CR ( 2) S 2 / 29. RY*( 3) S 2 1.12 9.75 0.093 10. CR ( 3) S 2 / 37. BD*( 1) S 1 - S 2 1.44 5.99 0.083 12. CR ( 5) S 2 / 18. RY*( 2) S 1 0.87 6.39 0.067 12. CR ( 5) S 2 / 38. BD*( 2) S 1 - S 2 4.64 6.64 0.157 13. LP ( 1) S 1 / 28. RY*( 2) S 2 10.88 1.25 0.104 14. LP ( 2) S 1 / 17. RY*( 1) S 1 0.92 0.79 0.024 14. LP ( 2) S 1 / 22. RY*( 6) S 1 1.94 1.07 0.041 14. LP ( 2) S 1 / 27. RY*( 1) S 2 41.94 0.79 0.162 14. LP ( 2) S 1 / 32. RY*( 6) S 2 2.98 1.07 0.051 15. LP ( 1) S 2 / 18. RY*( 2) S 1 10.88 1.25 0.104 16. LP ( 2) S 2 / 17. RY*( 1) S 1 41.94 0.79 0.162 16. LP ( 2) S 2 / 22. RY*( 6) S 1 2.98 1.07 0.051 16. LP ( 2) S 2 / 27. RY*( 1) S 2 0.92 0.79 0.024 16. LP ( 2) S 2 / 32. RY*( 6) S 2 1.94 1.07 0.041 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (S2) 1. BD ( 1) S 1 - S 2 2.00000 -0.52462 2. BD ( 2) S 1 - S 2 2.00000 -1.49658 18(g),28(g) 3. CR ( 1) S 1 2.00000 -87.39294 28(v) 4. CR ( 2) S 1 1.99871 -8.92239 28(v),19(g),29(v) 5. CR ( 3) S 1 1.99953 -5.94307 37(g) 6. CR ( 4) S 1 1.99985 -5.93030 7. CR ( 5) S 1 1.99842 -5.94156 38(g),28(v) 8. CR ( 1) S 2 2.00000 -87.39294 18(v) 9. CR ( 2) S 2 1.99871 -8.92239 18(v),29(g),19(v) 10. CR ( 3) S 2 1.99953 -5.94307 37(g) 11. CR ( 4) S 2 1.99985 -5.93030 12. CR ( 5) S 2 1.99842 -5.94156 38(g),18(v) 13. LP ( 1) S 1 1.99279 -0.80135 28(v) 14. LP ( 2) S 1 1.92289 -0.28542 27(v),32(v),22(g),17(g) 15. LP ( 1) S 2 1.99279 -0.80135 18(v) 16. LP ( 2) S 2 1.92289 -0.28542 17(v),22(v),32(g),27(g) 17. RY*( 1) S 1 0.07725 0.50031 18. RY*( 2) S 1 0.00847 0.45052 19. RY*( 3) S 1 0.00039 0.82753 20. RY*( 4) S 1 0.00008 0.69084 21. RY*( 5) S 1 0.00003 1.09457 22. RY*( 6) S 1 0.00001 0.78096 23. RY*( 7) S 1 0.00000 3.71822 24. RY*( 8) S 1 0.00000 0.71627 25. RY*( 9) S 1 0.00000 0.71339 26. RY*( 10) S 1 0.00001 0.51325 27. RY*( 1) S 2 0.07725 0.50031 28. RY*( 2) S 2 0.00847 0.45052 29. RY*( 3) S 2 0.00039 0.82753 30. RY*( 4) S 2 0.00008 0.69084 31. RY*( 5) S 2 0.00003 1.09457 32. RY*( 6) S 2 0.00001 0.78096 33. RY*( 7) S 2 0.00000 3.71822 34. RY*( 8) S 2 0.00000 0.71627 35. RY*( 9) S 2 0.00000 0.71339 36. RY*( 10) S 2 0.00001 0.51325 37. BD*( 1) S 1 - S 2 0.00077 0.04616 38. BD*( 2) S 1 - S 2 0.00237 0.69552 ------------------------------- Total Lewis 31.82440 ( 99.4512%) Valence non-Lewis 0.00314 ( 0.0098%) Rydberg non-Lewis 0.17247 ( 0.5390%) ------------------------------- Total unit 1 32.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 1.946200742 0.000000000 0.000000000 2 16 -1.946200742 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 1.946200742 RMS 1.123639522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 1.946200742 RMS 1.946200742 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R1 17.34000 ITU= 0 Eigenvalues --- 17.34000 RFO step: Lambda=-2.15752491D-01 EMin= 1.73400000D+01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07838865 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.39D-18 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.45664 1.94620 0.00000 0.11086 0.11086 2.56750 Item Value Threshold Converged? Maximum Force 1.946201 0.000450 NO RMS Force 1.946201 0.000300 NO Maximum Displacement 0.055429 0.001800 NO RMS Displacement 0.078389 0.001200 NO Predicted change in Energy=-1.092020D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902967 -3.761610 0.000000 2 16 0 -4.261630 -3.761610 0.000000 --------------------------------------------------------------------- Stoichiometry S2 Framework group D*H[C*(S.S)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.679332 2 16 0 0.000000 0.000000 -0.679332 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 17.1258635 17.1258635 Standard basis: 6-31G(d,p) (6D, 7F) There are 10 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 4 symmetry adapted cartesian basis functions of B2G symmetry. There are 4 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 4 symmetry adapted cartesian basis functions of B2U symmetry. There are 4 symmetry adapted cartesian basis functions of B3U symmetry. There are 10 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 4 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 4 symmetry adapted basis functions of B2U symmetry. There are 4 symmetry adapted basis functions of B3U symmetry. 38 basis functions, 104 primitive gaussians, 38 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 99.7077990854 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 38 RedAO= T EigKep= 5.82D-03 NBF= 10 1 4 4 1 10 4 4 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 4 4 1 10 4 4 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\dl3715\Desktop\1stYlab\s2_optf_dl3715.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGU) (SGG) (SGG) (SGU) (SGG) (PIU) (PIG) (SGU) (PIU) (PIG) (SGG) (SGU) (PIU) (PIU) (SGG) (?A) Virtual (?B) (?B) (?B) (?B) (?B) (?B) (?A) (?A) (?A) (?A) (?A) (?C) (?C) (SGU) (?C) (?C) (SGU) (SGU) (PIU) (PIU) (PIU) (PIU) ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=1164811. 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(RB3LYP) = -795.828462318 A.U. after 9 cycles NFock= 9 Conv=0.24D-08 -V/T= 1.9985 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 1.483795142 0.000000000 0.000000000 2 16 -1.483795142 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 1.483795142 RMS 0.856669525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 1.483795142 RMS 1.483795142 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.89D-01 DEPred=-1.09D-01 R= 1.73D+00 TightC=F SS= 1.41D+00 RLast= 1.11D-01 DXNew= 5.0454D-01 3.3257D-01 Trust test= 1.73D+00 RLast= 1.11D-01 DXMaxT set to 3.33D-01 The second derivative matrix: R1 R1 4.17114 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 1.502 exceeds DXMaxT= 0.333 scaled by 0.443 Quartic linear search produced a step of 6.00000. Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.46514975 Iteration 2 RMS(Cart)= 0.14142136 RMS(Int)= 0.26514975 Iteration 3 RMS(Cart)= 0.14142136 RMS(Int)= 0.06514975 Iteration 4 RMS(Cart)= 0.04606783 RMS(Int)= 0.00000000 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.04D-17 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56750 1.48380 0.66515 0.00000 0.66515 3.23265 Item Value Threshold Converged? Maximum Force 1.483795 0.000450 NO RMS Force 1.483795 0.000300 NO Maximum Displacement 0.332575 0.001800 NO RMS Displacement 0.470332 0.001200 NO Predicted change in Energy=-6.423906D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.726976 -3.761610 0.000000 2 16 0 -4.437621 -3.761610 0.000000 --------------------------------------------------------------------- Stoichiometry S2 Framework group D*H[C*(S.S)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.855323 2 16 0 0.000000 0.000000 -0.855323 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 10.8032950 10.8032950 Standard basis: 6-31G(d,p) (6D, 7F) There are 10 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 4 symmetry adapted cartesian basis functions of B2G symmetry. There are 4 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 4 symmetry adapted cartesian basis functions of B2U symmetry. There are 4 symmetry adapted cartesian basis functions of B3U symmetry. There are 10 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 4 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 4 symmetry adapted basis functions of B2U symmetry. There are 4 symmetry adapted basis functions of B3U symmetry. 38 basis functions, 104 primitive gaussians, 38 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 79.1919447190 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 38 RedAO= T EigKep= 1.67D-02 NBF= 10 1 4 4 1 10 4 4 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 4 4 1 10 4 4 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\dl3715\Desktop\1stYlab\s2_optf_dl3715.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGU) (SGG) (SGG) (SGU) (SGG) (PIU) (PIG) (SGU) (PIU) (PIG) (SGG) (SGU) (PIU) (PIU) (SGG) (?A) Virtual (?B) (?B) (?B) (?B) (?B) (?B) (?A) (?A) (?A) (?A) (?A) (?C) (?C) (?C) (?C) (SGU) (?C) (SGU) (PIU) (PIU) (PIU) (PIU) ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=1164811. 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(RB3LYP) = -796.289475668 A.U. after 11 cycles NFock= 11 Conv=0.20D-08 -V/T= 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.211568372 0.000000000 0.000000000 2 16 -0.211568372 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.211568372 RMS 0.122149057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.211568372 RMS 0.211568372 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 The second derivative matrix: R1 R1 1.91269 ITU= 0 1 Use linear search instead of GDIIS. Linear search step of 1.014 exceeds DXMaxT= 0.333 scaled by 0.656 Quartic linear search produced a step of 1.00000. Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.46514975 Iteration 2 RMS(Cart)= 0.14142136 RMS(Int)= 0.26514975 Iteration 3 RMS(Cart)= 0.14142136 RMS(Int)= 0.06514975 Iteration 4 RMS(Cart)= 0.04606783 RMS(Int)= 0.00000000 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.78D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.23265 0.21157 0.66515 0.00000 0.66515 3.89780 Item Value Threshold Converged? Maximum Force 0.211568 0.000450 NO RMS Force 0.211568 0.000300 NO Maximum Displacement 0.332575 0.001800 NO RMS Displacement 0.470332 0.001200 NO Predicted change in Energy=-2.823860D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.550984 -3.761610 0.000000 2 16 0 -4.613612 -3.761610 0.000000 --------------------------------------------------------------------- Stoichiometry S2 Framework group D*H[C*(S.S)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 1.031314 2 16 0 0.000000 0.000000 -1.031314 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 7.4307843 7.4307843 Standard basis: 6-31G(d,p) (6D, 7F) There are 10 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 4 symmetry adapted cartesian basis functions of B2G symmetry. There are 4 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 4 symmetry adapted cartesian basis functions of B2U symmetry. There are 4 symmetry adapted cartesian basis functions of B3U symmetry. There are 10 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 4 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 4 symmetry adapted basis functions of B2U symmetry. There are 4 symmetry adapted basis functions of B3U symmetry. 38 basis functions, 104 primitive gaussians, 38 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 65.6780449314 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 38 RedAO= T EigKep= 2.11D-02 NBF= 10 1 4 4 1 10 4 4 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 4 4 1 10 4 4 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\dl3715\Desktop\1stYlab\s2_optf_dl3715.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGU) (SGG) (SGG) (SGU) (PIU) (PIG) (SGG) (SGU) (PIU) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) (?A) Virtual (?B) (?B) (?B) (?B) (?B) (?B) (?A) (?A) (?A) (?A) (?A) (?C) (?C) (?C) (?C) (SGU) (?C) (SGU) (PIU) (PIU) (PIU) (PIU) ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=1164811. 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(RB3LYP) = -796.318443023 A.U. after 11 cycles NFock= 11 Conv=0.26D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.053890237 0.000000000 0.000000000 2 16 0.053890237 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.053890237 RMS 0.031113543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.053890237 RMS 0.053890237 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 The second derivative matrix: R1 R1 0.39910 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.39910 RFO step: Lambda= 0.00000000D+00 EMin= 3.99096004D-01 Quartic linear search produced a step of -0.38597. Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.05672648 Iteration 2 RMS(Cart)= 0.04011168 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.86D-18 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.89780 -0.05389 -0.25673 0.00000 -0.25673 3.64108 Item Value Threshold Converged? Maximum Force 0.053890 0.000450 NO RMS Force 0.053890 0.000300 NO Maximum Displacement 0.128363 0.001800 NO RMS Displacement 0.181533 0.001200 NO Predicted change in Energy=-6.831440D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.618911 -3.761610 0.000000 2 16 0 -4.545685 -3.761610 0.000000 --------------------------------------------------------------------- Stoichiometry S2 Framework group D*H[C*(S.S)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.963387 2 16 0 0.000000 0.000000 -0.963387 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 8.5155917 8.5155917 Standard basis: 6-31G(d,p) (6D, 7F) There are 10 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 4 symmetry adapted cartesian basis functions of B2G symmetry. There are 4 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 4 symmetry adapted cartesian basis functions of B2U symmetry. There are 4 symmetry adapted cartesian basis functions of B3U symmetry. There are 10 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 4 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 4 symmetry adapted basis functions of B2U symmetry. There are 4 symmetry adapted basis functions of B3U symmetry. 38 basis functions, 104 primitive gaussians, 38 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 70.3089004295 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 38 RedAO= T EigKep= 2.04D-02 NBF= 10 1 4 4 1 10 4 4 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 4 4 1 10 4 4 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\dl3715\Desktop\1stYlab\s2_optf_dl3715.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGU) (SGG) (SGG) (SGU) (PIG) (PIU) (SGG) (SGU) (PIG) (PIU) (SGG) (SGU) (SGG) (PIU) (PIU) (?A) Virtual (?B) (?B) (SGG) (?B) (SGG) (?B) (?A) (?A) (?A) (?A) (?A) (?C) (?C) (?C) (SGU) (?C) (?C) (SGU) (PIU) (PIU) (PIU) (PIU) ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=1164811. 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(RB3LYP) = -796.325994031 A.U. after 10 cycles NFock= 10 Conv=0.14D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001493312 0.000000000 0.000000000 2 16 -0.001493312 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001493312 RMS 0.000862164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001493312 RMS 0.001493312 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -7.55D-03 DEPred=-6.83D-04 R= 1.11D+01 TightC=F SS= 1.41D+00 RLast= 2.57D-01 DXNew= 5.5932D-01 7.7018D-01 Trust test= 1.11D+01 RLast= 2.57D-01 DXMaxT set to 5.59D-01 The second derivative matrix: R1 R1 0.21573 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.21573 RFO step: Lambda= 0.00000000D+00 EMin= 2.15729785D-01 Quartic linear search produced a step of -0.01982. Iteration 1 RMS(Cart)= 0.00359764 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.56D-19 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.64108 0.00149 0.00509 0.00000 0.00509 3.64616 Item Value Threshold Converged? Maximum Force 0.001493 0.000450 NO RMS Force 0.001493 0.000300 NO Maximum Displacement 0.002544 0.001800 NO RMS Displacement 0.003598 0.001200 NO Predicted change in Energy=-4.805528D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.617565 -3.761610 0.000000 2 16 0 -4.547032 -3.761610 0.000000 --------------------------------------------------------------------- Stoichiometry S2 Framework group D*H[C*(S.S)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.964733 2 16 0 0.000000 0.000000 -0.964733 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 8.4918431 8.4918431 Standard basis: 6-31G(d,p) (6D, 7F) There are 10 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 4 symmetry adapted cartesian basis functions of B2G symmetry. There are 4 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 4 symmetry adapted cartesian basis functions of B2U symmetry. There are 4 symmetry adapted cartesian basis functions of B3U symmetry. There are 10 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 4 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 4 symmetry adapted basis functions of B2U symmetry. There are 4 symmetry adapted basis functions of B3U symmetry. 38 basis functions, 104 primitive gaussians, 38 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 70.2107918640 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 38 RedAO= T EigKep= 2.04D-02 NBF= 10 1 4 4 1 10 4 4 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 4 4 1 10 4 4 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\dl3715\Desktop\1stYlab\s2_optf_dl3715.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGU) (SGG) (SGG) (SGU) (PIU) (PIG) (SGG) (SGU) (PIU) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) (?A) Virtual (?B) (?B) (SGG) (?B) (SGG) (?B) (?A) (?A) (?A) (?A) (?A) (?C) (?C) (SGU) (SGU) (?C) (?C) (SGU) (PIU) (PIU) (PIU) (PIU) Keep R1 ints in memory in symmetry-blocked form, NReq=1164811. 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(RB3LYP) = -796.325997792 A.U. after 6 cycles NFock= 6 Conv=0.71D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000011601 0.000000000 0.000000000 2 16 0.000011601 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011601 RMS 0.000006698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000011601 RMS 0.000011601 Search for a local minimum. Step number 6 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 DE= -3.76D-06 DEPred=-4.81D-06 R= 7.83D-01 TightC=F SS= 1.41D+00 RLast= 5.09D-03 DXNew= 9.4066D-01 1.5263D-02 Trust test= 7.83D-01 RLast= 5.09D-03 DXMaxT set to 5.59D-01 The second derivative matrix: R1 R1 0.29579 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.29579 RFO step: Lambda= 0.00000000D+00 EMin= 2.95786718D-01 Quartic linear search produced a step of -0.00776. Iteration 1 RMS(Cart)= 0.00002791 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.21D-21 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.64616 -0.00001 -0.00004 0.00000 -0.00004 3.64612 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000020 0.001800 YES RMS Displacement 0.000028 0.001200 YES Predicted change in Energy=-2.274748D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9295 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.617565 -3.761610 0.000000 2 16 0 -4.547032 -3.761610 0.000000 --------------------------------------------------------------------- Stoichiometry S2 Framework group D*H[C*(S.S)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.964733 2 16 0 0.000000 0.000000 -0.964733 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 8.4918431 8.4918431 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGU) (SGG) (SGG) (SGU) (PIU) (PIG) (SGG) (SGU) (PIU) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) Virtual (PIG) (SGU) (SGG) (SGG) (PIU) (SGU) (PIU) (PIG) (PIG) (SGU) (PIU) (PIU) (?A) (?A) (?A) (DLTU) (DLTU) (PIG) (PIG) (SGU) (SGG) (SGU) Unable to determine electronic state: partially filled degenerate orbitals. Alpha occ. eigenvalues -- -88.93663 -88.93662 -7.99779 -7.99769 -5.96349 Alpha occ. eigenvalues -- -5.96349 -5.96135 -5.96078 -5.94946 -5.94945 Alpha occ. eigenvalues -- -0.83211 -0.61535 -0.39516 -0.36283 -0.34958 Alpha occ. eigenvalues -- -0.21843 Alpha virt. eigenvalues -- -0.18463 -0.01306 0.22030 0.28201 0.32398 Alpha virt. eigenvalues -- 0.32720 0.34267 0.37359 0.38766 0.47623 Alpha virt. eigenvalues -- 0.56899 0.58845 0.70642 0.70692 0.76241 Alpha virt. eigenvalues -- 0.76646 0.76778 0.92621 0.94774 1.26464 Alpha virt. eigenvalues -- 3.75665 3.92230 Molecular Orbital Coefficients: 1 2 3 4 5 (SGU)--O (SGG)--O (SGG)--O (SGU)--O (PIU)--O Eigenvalues -- -88.93663 -88.93662 -7.99779 -7.99769 -5.96349 1 1 S 1S 0.70435 0.70436 -0.19784 -0.19781 0.00000 2 2S 0.01050 0.01051 0.72265 0.72282 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.70085 5 2PZ -0.00006 -0.00005 -0.00463 -0.00432 0.00000 6 3S -0.01725 -0.01685 0.05504 0.05588 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.02076 9 3PZ 0.00022 -0.00006 -0.00014 -0.00194 0.00000 10 4S 0.00291 0.00182 -0.00933 -0.01819 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 -0.00534 13 4PZ -0.00055 -0.00003 0.00042 0.00507 0.00000 14 5XX 0.00600 0.00597 -0.01298 -0.01271 0.00000 15 5YY 0.00600 0.00598 -0.01241 -0.01214 0.00000 16 5ZZ 0.00596 0.00600 -0.01307 -0.01132 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 -0.00003 20 2 S 1S -0.70435 0.70436 -0.19784 0.19781 0.00000 21 2S -0.01050 0.01051 0.72265 -0.72282 0.00000 22 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00000 0.70085 24 2PZ -0.00006 0.00005 0.00463 -0.00432 0.00000 25 3S 0.01725 -0.01685 0.05504 -0.05588 0.00000 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00000 0.02076 28 3PZ 0.00022 0.00006 0.00014 -0.00194 0.00000 29 4S -0.00291 0.00182 -0.00933 0.01819 0.00000 30 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 0.00000 -0.00534 32 4PZ -0.00055 0.00003 -0.00042 0.00507 0.00000 33 5XX -0.00600 0.00597 -0.01298 0.01271 0.00000 34 5YY -0.00600 0.00598 -0.01241 0.01214 0.00000 35 5ZZ -0.00596 0.00600 -0.01307 0.01132 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00003 6 7 8 9 10 (PIG)--O (SGG)--O (SGU)--O (PIU)--O (PIG)--O Eigenvalues -- -5.96349 -5.96135 -5.96078 -5.94946 -5.94945 1 1 S 1S 0.00000 -0.00139 -0.00133 0.00000 0.00000 2 2S 0.00000 0.00516 0.00495 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.70114 0.70100 4 2PY 0.70069 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.70070 0.70036 0.00000 0.00000 6 3S 0.00000 -0.00139 0.00029 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.01980 0.02047 8 3PY 0.02150 0.00000 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0.38171 12 4PY 0.00000 0.10708 13 4PZ 0.00000 0.00000 0.04891 14 5XX 0.00000 0.00000 0.00000 0.00259 15 5YY 0.00000 0.00000 0.00000 0.00062 0.00184 16 5ZZ 0.00000 0.00000 0.00000 -0.00078 -0.00087 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 S 1S 0.00000 0.00000 -0.00012 0.00000 0.00000 21 2S 0.00000 0.00000 0.00373 0.00000 0.00000 22 2PX 0.00105 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 -0.00131 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00000 -0.00188 0.00000 0.00000 25 3S 0.00000 0.00000 -0.02047 -0.00047 -0.00052 26 3PX -0.03491 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 0.04354 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.04297 -0.00180 -0.00173 29 4S 0.00000 0.00000 -0.03123 0.00030 -0.00004 30 4PX -0.07966 0.00000 0.00000 0.00000 0.00000 31 4PY 0.00000 0.04904 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.01240 -0.00148 -0.00198 33 5XX 0.00000 0.00000 -0.00148 0.00002 0.00001 34 5YY 0.00000 0.00000 -0.00198 0.00001 0.00001 35 5ZZ 0.00000 0.00000 0.00669 -0.00016 -0.00012 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00433 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00252 0.00000 0.00000 0.00000 16 17 18 19 20 16 5ZZ 0.01100 17 5XY 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00571 19 5YZ 0.00000 0.00000 0.00000 0.00536 20 2 S 1S 0.00000 0.00000 0.00000 0.00000 2.15427 21 2S -0.00021 0.00000 0.00000 0.00000 -0.15832 22 2PX 0.00000 0.00000 -0.00005 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 -0.00004 0.00000 24 2PZ -0.00039 0.00000 0.00000 0.00000 0.00000 25 3S 0.00657 0.00000 0.00000 0.00000 0.00037 26 3PX 0.00000 0.00000 0.00562 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00379 0.00000 28 3PZ 0.01773 0.00000 0.00000 0.00000 0.00000 29 4S 0.00014 0.00000 0.00000 0.00000 0.00235 30 4PX 0.00000 0.00000 0.00433 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 0.00252 0.00000 32 4PZ 0.00669 0.00000 0.00000 0.00000 0.00000 33 5XX -0.00016 0.00000 0.00000 0.00000 0.00006 34 5YY -0.00012 0.00000 0.00000 0.00000 0.00007 35 5ZZ 0.00232 0.00000 0.00000 0.00000 0.00007 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00029 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00054 0.00000 21 22 23 24 25 21 2S 2.36434 22 2PX 0.00000 2.11746 23 2PY 0.00000 0.00000 2.03425 24 2PZ 0.00000 0.00000 0.00000 2.05525 25 3S -0.13650 0.00000 0.00000 0.00000 1.25051 26 3PX 0.00000 -0.10807 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 -0.03834 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 -0.05475 0.00000 29 4S -0.07281 0.00000 0.00000 0.00000 0.44309 30 4PX 0.00000 -0.01756 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 -0.00726 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.00000 -0.00573 0.00000 33 5XX -0.00347 0.00000 0.00000 0.00000 -0.02488 34 5YY -0.00542 0.00000 0.00000 0.00000 -0.00298 35 5ZZ -0.00520 0.00000 0.00000 0.00000 -0.00556 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 3PX 1.08229 27 3PY 0.00000 0.47922 28 3PZ 0.00000 0.00000 0.61676 29 4S 0.00000 0.00000 0.00000 0.27566 30 4PX 0.39948 0.00000 0.00000 0.00000 0.38171 31 4PY 0.00000 0.14279 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.10394 0.00000 0.00000 33 5XX 0.00000 0.00000 0.00000 -0.00373 0.00000 34 5YY 0.00000 0.00000 0.00000 0.00418 0.00000 35 5ZZ 0.00000 0.00000 0.00000 -0.01293 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 4PY 0.10708 32 4PZ 0.00000 0.04891 33 5XX 0.00000 0.00000 0.00259 34 5YY 0.00000 0.00000 0.00062 0.00184 35 5ZZ 0.00000 0.00000 -0.00078 -0.00087 0.01100 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 36 5XY 0.00000 37 5XZ 0.00000 0.00571 38 5YZ 0.00000 0.00000 0.00536 Gross orbital populations: 1 1 1 S 1S 1.99865 2 2S 1.98883 3 2PX 1.99293 4 2PY 1.98676 5 2PZ 1.98808 6 3S 1.48475 7 3PX 1.33674 8 3PY 0.66465 9 3PZ 0.87539 10 4S 0.53033 11 4PX 0.65444 12 4PY 0.33640 13 4PZ 0.15577 14 5XX -0.03318 15 5YY -0.00693 16 5ZZ 0.01831 17 5XY 0.00000 18 5XZ 0.01590 19 5YZ 0.01218 20 2 S 1S 1.99865 21 2S 1.98883 22 2PX 1.99293 23 2PY 1.98676 24 2PZ 1.98808 25 3S 1.48475 26 3PX 1.33674 27 3PY 0.66465 28 3PZ 0.87539 29 4S 0.53033 30 4PX 0.65444 31 4PY 0.33640 32 4PZ 0.15577 33 5XX -0.03318 34 5YY -0.00693 35 5ZZ 0.01831 36 5XY 0.00000 37 5XZ 0.01590 38 5YZ 0.01218 Condensed to atoms (all electrons): 1 2 1 S 15.857905 0.142095 2 S 0.142095 15.857905 Mulliken charges: 1 1 S 0.000000 2 S 0.000000 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.000000 2 S 0.000000 Electronic spatial extent (au): = 163.2578 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= -28.4366 YY= -23.3782 ZZ= -24.7200 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9250 YY= 2.1333 ZZ= 0.7916 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -39.1582 YYYY= -28.1730 ZZZZ= -163.2352 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.2218 XXZZ= -40.0153 YYZZ= -31.2211 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.021079186404D+01 E-N=-2.032722698716D+03 KE= 7.938287341433D+02 Symmetry AG KE= 3.231627218318D+02 Symmetry B1G KE= 6.506346964953D-35 Symmetry B2G KE= 3.912005694918D+01 Symmetry B3G KE= 3.502913212810D+01 Symmetry AU KE= 1.603550129515D-34 Symmetry B1U KE= 3.195445478131D+02 Symmetry B2U KE= 3.846351777672D+01 Symmetry B3U KE= 3.850875764440D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (SGU)--O -88.936634 120.978081 2 (SGG)--O -88.936617 120.980768 3 (SGG)--O -7.997787 18.504161 4 (SGU)--O -7.997693 18.501243 5 (PIU)--O -5.963493 17.520715 6 (PIG)--O -5.963489 17.514566 7 (SGG)--O -5.961350 17.512765 8 (SGU)--O -5.960782 17.503955 9 (PIU)--O -5.949461 17.533202 10 (PIG)--O -5.949455 17.527850 11 (SGG)--O -0.832109 2.413003 12 (SGU)--O -0.615353 2.788995 13 (SGG)--O -0.395159 2.170664 14 (PIU)--O -0.362834 1.711044 15 (PIU)--O -0.349584 1.721177 16 (PIG)--O -0.218426 2.032178 17 (PIG)--V -0.184632 2.010452 18 (SGU)--V -0.013065 2.151421 19 (SGG)--V 0.220295 1.388538 20 (SGG)--V 0.282009 1.840816 21 (PIU)--V 0.323979 2.158703 22 (SGU)--V 0.327201 2.422703 23 (PIU)--V 0.342675 2.141939 24 (PIG)--V 0.373593 2.238258 25 (PIG)--V 0.387662 2.202866 26 (SGU)--V 0.476229 2.300869 27 (PIU)--V 0.568988 2.149915 28 (PIU)--V 0.588452 2.144059 29 V 0.706423 2.251050 30 V 0.706920 2.238164 31 V 0.762407 2.653476 32 (DLTU)--V 0.766457 2.312828 33 (DLTU)--V 0.767781 2.313977 34 (PIG)--V 0.926207 2.533671 35 (PIG)--V 0.947742 2.534052 36 (SGU)--V 1.264645 3.251010 37 (SGG)--V 3.756654 13.090046 38 (SGU)--V 3.922305 13.052219 Total kinetic energy from orbitals= 7.938287341433D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: s2_optf Storage needed: 4604 in NPA, 5913 in NBO ( 268435428 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 S 1 S Cor( 1S) 2.00000 -88.22379 2 S 1 S Cor( 2S) 1.99978 -8.54938 3 S 1 S Val( 3S) 1.87030 -0.79341 4 S 1 S Ryd( 4S) 0.00993 0.37294 5 S 1 S Ryd( 5S) 0.00000 3.79945 6 S 1 px Cor( 2p) 1.99999 -5.94862 7 S 1 px Val( 3p) 1.98726 -0.27998 8 S 1 px Ryd( 4p) 0.00681 0.36607 9 S 1 py Cor( 2p) 1.99995 -5.96255 10 S 1 py Val( 3p) 0.99418 -0.26906 11 S 1 py Ryd( 4p) 0.00001 0.34960 12 S 1 pz Cor( 2p) 1.99989 -5.95886 13 S 1 pz Val( 3p) 1.10354 -0.25856 14 S 1 pz Ryd( 4p) 0.00755 0.33939 15 S 1 dxy Ryd( 3d) 0.00000 0.73669 16 S 1 dxz Ryd( 3d) 0.00593 0.76233 17 S 1 dyz Ryd( 3d) 0.00586 0.74116 18 S 1 dx2y2 Ryd( 3d) 0.00024 0.73793 19 S 1 dz2 Ryd( 3d) 0.00877 0.95400 20 S 2 S Cor( 1S) 2.00000 -88.22379 21 S 2 S Cor( 2S) 1.99978 -8.54938 22 S 2 S Val( 3S) 1.87030 -0.79341 23 S 2 S Ryd( 4S) 0.00993 0.37294 24 S 2 S Ryd( 5S) 0.00000 3.79945 25 S 2 px Cor( 2p) 1.99999 -5.94862 26 S 2 px Val( 3p) 1.98726 -0.27998 27 S 2 px Ryd( 4p) 0.00681 0.36607 28 S 2 py Cor( 2p) 1.99995 -5.96255 29 S 2 py Val( 3p) 0.99418 -0.26906 30 S 2 py Ryd( 4p) 0.00001 0.34960 31 S 2 pz Cor( 2p) 1.99989 -5.95886 32 S 2 pz Val( 3p) 1.10354 -0.25856 33 S 2 pz Ryd( 4p) 0.00755 0.33939 34 S 2 dxy Ryd( 3d) 0.00000 0.73669 35 S 2 dxz Ryd( 3d) 0.00593 0.76233 36 S 2 dyz Ryd( 3d) 0.00586 0.74116 37 S 2 dx2y2 Ryd( 3d) 0.00024 0.73793 38 S 2 dz2 Ryd( 3d) 0.00877 0.95400 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- S 1 0.00000 9.99962 5.95528 0.04511 16.00000 S 2 0.00000 9.99962 5.95528 0.04511 16.00000 ======================================================================= * Total * 0.00000 19.99923 11.91056 0.09021 32.00000 Natural Population -------------------------------------------------------- Core 19.99923 ( 99.9962% of 20) Valence 11.91056 ( 99.2547% of 12) Natural Minimal Basis 31.90979 ( 99.7181% of 32) Natural Rydberg Basis 0.09021 ( 0.2819% of 32) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- S 1 [core]3S( 1.87)3p( 4.08)4S( 0.01)3d( 0.02)4p( 0.01) S 2 [core]3S( 1.87)3p( 4.08)4S( 0.01)3d( 0.02)4p( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 31.98067 0.01933 10 2 0 4 0 0 0.04 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 19.99923 ( 99.996% of 20) Valence Lewis 11.98144 ( 99.845% of 12) ================== ============================ Total Lewis 31.98067 ( 99.940% of 32) ----------------------------------------------------- Valence non-Lewis 0.00019 ( 0.001% of 32) Rydberg non-Lewis 0.01914 ( 0.060% of 32) ================== ============================ Total non-Lewis 0.01933 ( 0.060% of 32) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) S 1 - S 2 ( 50.00%) 0.7071* S 1 s( 0.00%)p 1.00( 99.41%)d 0.01( 0.59%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9971 0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0765 0.0000 0.0000 ( 50.00%) 0.7071* S 2 s( 0.00%)p 1.00( 99.41%)d 0.01( 0.59%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9971 0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0765 0.0000 0.0000 2. (2.00000) BD ( 2) S 1 - S 2 ( 50.00%) 0.7071* S 1 s( 13.55%)p 6.32( 85.61%)d 0.06( 0.84%) 0.0000 0.0000 -0.3555 0.0954 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9214 -0.0847 0.0000 0.0000 0.0000 0.0036 -0.0918 ( 50.00%) 0.7071* S 2 s( 13.55%)p 6.32( 85.61%)d 0.06( 0.84%) 0.0000 0.0000 -0.3555 0.0954 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9214 0.0847 0.0000 0.0000 0.0000 0.0036 -0.0918 3. (2.00000) CR ( 1) S 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (1.99978) CR ( 2) S 1 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99999) CR ( 3) S 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99995) CR ( 4) S 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99989) CR ( 5) S 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (2.00000) CR ( 1) S 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99978) CR ( 2) S 2 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99999) CR ( 3) S 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99995) CR ( 4) S 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99989) CR ( 5) S 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99971) LP ( 1) S 1 s( 87.24%)p 0.15( 12.73%)d 0.00( 0.02%) 0.0000 0.0000 0.9339 0.0182 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3568 -0.0062 0.0000 0.0000 0.0000 -0.0107 -0.0112 14. (1.99101) LP ( 2) S 1 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.9991 0.0402 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0163 0.0000 0.0000 0.0000 15. (1.99971) LP ( 1) S 2 s( 87.24%)p 0.15( 12.73%)d 0.00( 0.02%) 0.0000 0.0000 0.9339 0.0182 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3568 0.0062 0.0000 0.0000 0.0000 -0.0107 -0.0112 16. (1.99101) LP ( 2) S 2 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.9991 0.0402 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0163 0.0000 0.0000 0.0000 17. (0.00899) RY*( 1) S 1 s( 0.00%)p 1.00( 39.95%)d 1.50( 60.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0128 0.6319 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7749 0.0000 0.0000 0.0000 18. (0.00047) RY*( 2) S 1 s( 33.90%)p 1.90( 64.47%)d 0.05( 1.63%) 0.0000 0.0000 0.0330 0.5808 -0.0249 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1328 -0.7919 0.0000 0.0000 0.0000 0.0235 -0.1253 19. (0.00009) RY*( 3) S 1 s( 4.28%)p 0.12( 0.49%)d22.27( 95.23%) 20. (0.00000) RY*( 4) S 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 21. (0.00000) RY*( 5) S 1 s( 61.24%)p 0.60( 36.61%)d 0.04( 2.15%) 22. (0.00000) RY*( 6) S 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 23. (0.00000) RY*( 7) S 1 s( 99.79%)p 0.00( 0.04%)d 0.00( 0.17%) 24. (0.00000) RY*( 8) S 1 s( 0.00%)p 1.00( 0.59%)d99.99( 99.41%) 25. (0.00000) RY*( 9) S 1 s( 0.01%)p 3.10( 0.04%)d99.99( 99.95%) 26. (0.00000) RY*(10) S 1 s( 0.00%)p 1.00( 60.08%)d 0.66( 39.92%) 27. (0.00899) RY*( 1) S 2 s( 0.00%)p 1.00( 39.95%)d 1.50( 60.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0128 -0.6319 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7749 0.0000 0.0000 0.0000 28. (0.00047) RY*( 2) S 2 s( 33.90%)p 1.90( 64.47%)d 0.05( 1.63%) 0.0000 0.0000 0.0330 0.5808 -0.0249 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1328 0.7919 0.0000 0.0000 0.0000 0.0235 -0.1253 29. (0.00009) RY*( 3) S 2 s( 4.28%)p 0.12( 0.49%)d22.27( 95.23%) 30. (0.00000) RY*( 4) S 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 31. (0.00000) RY*( 5) S 2 s( 61.24%)p 0.60( 36.61%)d 0.04( 2.15%) 32. (0.00000) RY*( 6) S 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 33. (0.00000) RY*( 7) S 2 s( 99.79%)p 0.00( 0.04%)d 0.00( 0.17%) 34. (0.00000) RY*( 8) S 2 s( 0.00%)p 1.00( 0.59%)d99.99( 99.41%) 35. (0.00000) RY*( 9) S 2 s( 0.01%)p 3.10( 0.04%)d99.99( 99.95%) 36. (0.00000) RY*(10) S 2 s( 0.00%)p 1.00( 60.08%)d 0.66( 39.92%) 37. (0.00008) BD*( 1) S 1 - S 2 ( 50.00%) 0.7071* S 1 s( 0.00%)p 1.00( 99.41%)d 0.01( 0.59%) ( 50.00%) -0.7071* S 2 s( 0.00%)p 1.00( 99.41%)d 0.01( 0.59%) 38. (0.00011) BD*( 2) S 1 - S 2 ( 50.00%) 0.7071* S 1 s( 13.55%)p 6.32( 85.61%)d 0.06( 0.84%) 0.0000 0.0000 -0.3555 0.0954 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9214 -0.0847 0.0000 0.0000 0.0000 0.0036 -0.0918 ( 50.00%) -0.7071* S 2 s( 13.55%)p 6.32( 85.61%)d 0.06( 0.84%) 0.0000 0.0000 -0.3555 0.0954 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9214 0.0847 0.0000 0.0000 0.0000 0.0036 -0.0918 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) S 1 - S 2 180.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 14. LP ( 2) S 1 -- -- 90.0 0.0 -- -- -- -- 16. LP ( 2) S 2 -- -- 90.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 4. CR ( 2) S 1 / 28. RY*( 2) S 2 1.20 8.90 0.092 9. CR ( 2) S 2 / 18. RY*( 2) S 1 1.20 8.90 0.092 13. LP ( 1) S 1 / 28. RY*( 2) S 2 0.54 1.10 0.022 14. LP ( 2) S 1 / 27. RY*( 1) S 2 4.84 0.85 0.057 15. LP ( 1) S 2 / 18. RY*( 2) S 1 0.54 1.10 0.022 16. LP ( 2) S 2 / 17. RY*( 1) S 1 4.84 0.85 0.057 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (S2) 1. BD ( 1) S 1 - S 2 2.00000 -0.36445 2. BD ( 2) S 1 - S 2 2.00000 -0.66846 3. CR ( 1) S 1 2.00000 -88.22379 4. CR ( 2) S 1 1.99978 -8.54947 28(v) 5. CR ( 3) S 1 1.99999 -5.94861 6. CR ( 4) S 1 1.99995 -5.96255 7. CR ( 5) S 1 1.99989 -5.95886 8. CR ( 1) S 2 2.00000 -88.22379 9. CR ( 2) S 2 1.99978 -8.54947 18(v) 10. CR ( 3) S 2 1.99999 -5.94861 11. CR ( 4) S 2 1.99995 -5.96255 12. CR ( 5) S 2 1.99989 -5.95886 13. LP ( 1) S 1 1.99971 -0.74873 28(v) 14. LP ( 2) S 1 1.99101 -0.28099 27(v) 15. LP ( 1) S 2 1.99971 -0.74873 18(v) 16. LP ( 2) S 2 1.99101 -0.28099 17(v) 17. RY*( 1) S 1 0.00899 0.56937 18. RY*( 2) S 1 0.00047 0.35455 19. RY*( 3) S 1 0.00009 0.97935 20. RY*( 4) S 1 0.00000 0.34972 21. RY*( 5) S 1 0.00000 0.33431 22. RY*( 6) S 1 0.00000 0.73669 23. RY*( 7) S 1 0.00000 3.77258 24. RY*( 8) S 1 0.00000 0.73798 25. RY*( 9) S 1 0.00000 0.73711 26. RY*( 10) S 1 0.00000 0.56003 27. RY*( 1) S 2 0.00899 0.56937 28. RY*( 2) S 2 0.00047 0.35455 29. RY*( 3) S 2 0.00009 0.97935 30. RY*( 4) S 2 0.00000 0.34972 31. RY*( 5) S 2 0.00000 0.33431 32. RY*( 6) S 2 0.00000 0.73669 33. RY*( 7) S 2 0.00000 3.77258 34. RY*( 8) S 2 0.00000 0.73798 35. RY*( 9) S 2 0.00000 0.73711 36. RY*( 10) S 2 0.00000 0.56003 37. BD*( 1) S 1 - S 2 0.00008 -0.16753 38. BD*( 2) S 1 - S 2 0.00011 0.11376 ------------------------------- Total Lewis 31.98067 ( 99.9396%) Valence non-Lewis 0.00019 ( 0.0006%) Rydberg non-Lewis 0.01914 ( 0.0598%) ------------------------------- Total unit 1 32.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-139|FOpt|RB3LYP|6-31G(d,p)|S2|DL3715|10-Mar -2016|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=u ltrafine pop=(full,nbo)||s2_optf||0,1|S,-2.6175652187,-3.76160985,0.|S ,-4.5470316413,-3.76160985,0.||Version=EM64W-G09RevD.01|HF=-796.325997 8|RMSD=7.131e-009|RMSF=6.698e-006|Dipole=0.,0.,0.|Quadrupole=0.5885507 ,1.586093,-2.1746437,0.,0.,0.|PG=D*H [C*(S1.S1)]||@ THE TEST OF A FIRST RATE INTELLIGENCE IS THE ABILITY TO HOLD TWO OPPOSED IDEAS IN THE MIND AT THE SAME TIME, AND STILL RETAIN THE ABILITY TO FUNCTION. ONE SHOULD, FOR EXAMPLE, BE ABLE TO SEE THAT THINGS ARE HOPELESS AND YET BE DETERMINED TO MAKE THEM OTHERWISE. -- F. SCOTT FITZGERALD Job cpu time: 0 days 0 hours 0 minutes 23.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 10 15:03:10 2016. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\dl3715\Desktop\1stYlab\s2_optf_dl3715.chk" ------- s2_optf ------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. S,0,-2.6175652187,-3.76160985,0. S,0,-4.5470316413,-3.76160985,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9295 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.617565 -3.761610 0.000000 2 16 0 -4.547032 -3.761610 0.000000 --------------------------------------------------------------------- Stoichiometry S2 Framework group D*H[C*(S.S)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.964733 2 16 0 0.000000 0.000000 -0.964733 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 8.4918431 8.4918431 Standard basis: 6-31G(d,p) (6D, 7F) There are 10 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 4 symmetry adapted cartesian basis functions of B2G symmetry. There are 4 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 4 symmetry adapted cartesian basis functions of B2U symmetry. There are 4 symmetry adapted cartesian basis functions of B3U symmetry. There are 10 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 4 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 4 symmetry adapted basis functions of B2U symmetry. There are 4 symmetry adapted basis functions of B3U symmetry. 38 basis functions, 104 primitive gaussians, 38 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 70.2107918640 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 38 RedAO= T EigKep= 2.04D-02 NBF= 10 1 4 4 1 10 4 4 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 4 4 1 10 4 4 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\dl3715\Desktop\1stYlab\s2_optf_dl3715.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGU) (SGG) (SGG) (SGU) (PIU) (PIG) (SGG) (SGU) (PIU) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) Virtual (PIG) (SGU) (SGG) (SGG) (PIU) (SGU) (PIU) (PIG) (PIG) (SGU) (PIU) (PIU) (?A) (?A) (?A) (DLTU) (DLTU) (PIG) (PIG) (SGU) (SGG) (SGU) Keep R1 ints in memory in symmetry-blocked form, NReq=1164811. 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(RB3LYP) = -796.325997792 A.U. after 1 cycles NFock= 1 Conv=0.33D-09 -V/T= 2.0031 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 38 NOA= 16 NOB= 16 NVA= 22 NVB= 22 **** Warning!!: The smallest alpha delta epsilon is 0.33794304D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 3 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=1139318. There are 6 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 6. 6 vectors produced by pass 0 Test12= 5.87D-15 1.67D-08 XBig12= 1.32D+02 1.02D+01. AX will form 6 AO Fock derivatives at one time. 6 vectors produced by pass 1 Test12= 5.87D-15 1.67D-08 XBig12= 5.83D+01 3.58D+00. 6 vectors produced by pass 2 Test12= 5.87D-15 1.67D-08 XBig12= 1.35D+00 5.75D-01. 6 vectors produced by pass 3 Test12= 5.87D-15 1.67D-08 XBig12= 1.11D-02 4.27D-02. 6 vectors produced by pass 4 Test12= 5.87D-15 1.67D-08 XBig12= 5.17D-05 3.32D-03. 6 vectors produced by pass 5 Test12= 5.87D-15 1.67D-08 XBig12= 1.53D-07 1.09D-04. 3 vectors produced by pass 6 Test12= 5.87D-15 1.67D-08 XBig12= 7.06D-10 1.33D-05. 1 vectors produced by pass 7 Test12= 5.87D-15 1.67D-08 XBig12= 3.09D-12 9.82D-07. 1 vectors produced by pass 8 Test12= 5.87D-15 1.67D-08 XBig12= 2.49D-15 1.93D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 41 with 6 vectors. Isotropic polarizability for W= 0.000000 26.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGU) (SGG) (SGG) (SGU) (PIU) (PIG) (SGG) (SGU) (PIU) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) Virtual (PIG) (SGU) (SGG) (SGG) (PIU) (SGU) (PIU) (PIG) (PIG) (SGU) (PIU) (PIU) (?A) (?A) (?A) (DLTU) (DLTU) (PIG) (PIG) (SGU) (SGG) (SGU) Unable to determine electronic state: partially filled degenerate orbitals. Alpha occ. eigenvalues -- -88.93663 -88.93662 -7.99779 -7.99769 -5.96349 Alpha occ. eigenvalues -- -5.96349 -5.96135 -5.96078 -5.94946 -5.94945 Alpha occ. eigenvalues -- -0.83211 -0.61535 -0.39516 -0.36283 -0.34958 Alpha occ. eigenvalues -- -0.21843 Alpha virt. eigenvalues -- -0.18463 -0.01306 0.22030 0.28201 0.32398 Alpha virt. eigenvalues -- 0.32720 0.34267 0.37359 0.38766 0.47623 Alpha virt. eigenvalues -- 0.56899 0.58845 0.70642 0.70692 0.76241 Alpha virt. eigenvalues -- 0.76646 0.76778 0.92621 0.94774 1.26464 Alpha virt. eigenvalues -- 3.75665 3.92230 Molecular Orbital Coefficients: 1 2 3 4 5 (SGU)--O (SGG)--O (SGG)--O (SGU)--O (PIU)--O Eigenvalues -- -88.93663 -88.93662 -7.99779 -7.99769 -5.96349 1 1 S 1S 0.70435 0.70436 -0.19784 -0.19781 0.00000 2 2S 0.01050 0.01051 0.72265 0.72282 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.70085 5 2PZ -0.00006 -0.00005 -0.00463 -0.00432 0.00000 6 3S -0.01725 -0.01685 0.05504 0.05588 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.02076 9 3PZ 0.00022 -0.00006 -0.00014 -0.00194 0.00000 10 4S 0.00291 0.00182 -0.00933 -0.01819 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 -0.00534 13 4PZ -0.00055 -0.00003 0.00042 0.00507 0.00000 14 5XX 0.00600 0.00597 -0.01298 -0.01271 0.00000 15 5YY 0.00600 0.00598 -0.01241 -0.01214 0.00000 16 5ZZ 0.00596 0.00600 -0.01307 -0.01132 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 -0.00003 20 2 S 1S -0.70435 0.70436 -0.19784 0.19781 0.00000 21 2S -0.01050 0.01051 0.72265 -0.72282 0.00000 22 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00000 0.70085 24 2PZ -0.00006 0.00005 0.00463 -0.00432 0.00000 25 3S 0.01725 -0.01685 0.05504 -0.05588 0.00000 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 3PX 1.08229 27 3PY 0.00000 0.47922 28 3PZ 0.00000 0.00000 0.61676 29 4S 0.00000 0.00000 0.00000 0.27566 30 4PX 0.39948 0.00000 0.00000 0.00000 0.38171 31 4PY 0.00000 0.14279 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.10394 0.00000 0.00000 33 5XX 0.00000 0.00000 0.00000 -0.00373 0.00000 34 5YY 0.00000 0.00000 0.00000 0.00418 0.00000 35 5ZZ 0.00000 0.00000 0.00000 -0.01293 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 4PY 0.10708 32 4PZ 0.00000 0.04891 33 5XX 0.00000 0.00000 0.00259 34 5YY 0.00000 0.00000 0.00062 0.00184 35 5ZZ 0.00000 0.00000 -0.00078 -0.00087 0.01100 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 36 5XY 0.00000 37 5XZ 0.00000 0.00571 38 5YZ 0.00000 0.00000 0.00536 Gross orbital populations: 1 1 1 S 1S 1.99865 2 2S 1.98883 3 2PX 1.99293 4 2PY 1.98676 5 2PZ 1.98808 6 3S 1.48475 7 3PX 1.33674 8 3PY 0.66465 9 3PZ 0.87539 10 4S 0.53033 11 4PX 0.65444 12 4PY 0.33640 13 4PZ 0.15577 14 5XX -0.03318 15 5YY -0.00693 16 5ZZ 0.01831 17 5XY 0.00000 18 5XZ 0.01590 19 5YZ 0.01218 20 2 S 1S 1.99865 21 2S 1.98883 22 2PX 1.99293 23 2PY 1.98676 24 2PZ 1.98808 25 3S 1.48475 26 3PX 1.33674 27 3PY 0.66465 28 3PZ 0.87539 29 4S 0.53033 30 4PX 0.65444 31 4PY 0.33640 32 4PZ 0.15577 33 5XX -0.03318 34 5YY -0.00693 35 5ZZ 0.01831 36 5XY 0.00000 37 5XZ 0.01590 38 5YZ 0.01218 Condensed to atoms (all electrons): 1 2 1 S 15.857905 0.142095 2 S 0.142095 15.857905 Mulliken charges: 1 1 S 0.000000 2 S 0.000000 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.000000 2 S 0.000000 APT charges: 1 1 S 0.000000 2 S 0.000000 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.000000 2 S 0.000000 Electronic spatial extent (au): = 163.2578 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= -28.4366 YY= -23.3782 ZZ= -24.7200 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9250 YY= 2.1333 ZZ= 0.7916 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -39.1582 YYYY= -28.1730 ZZZZ= -163.2352 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.2218 XXZZ= -40.0153 YYZZ= -31.2211 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.021079186404D+01 E-N=-2.032722698494D+03 KE= 7.938287340647D+02 Symmetry AG KE= 3.231627218104D+02 Symmetry B1G KE= 6.506347070383D-35 Symmetry B2G KE= 3.912005693376D+01 Symmetry B3G KE= 3.502913212663D+01 Symmetry AU KE= 1.603550097880D-34 Symmetry B1U KE= 3.195445477980D+02 Symmetry B2U KE= 3.846351776031D+01 Symmetry B3U KE= 3.850875763568D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (SGU)--O -88.936634 120.978081 2 (SGG)--O -88.936617 120.980768 3 (SGG)--O -7.997787 18.504161 4 (SGU)--O -7.997693 18.501243 5 (PIU)--O -5.963493 17.520715 6 (PIG)--O -5.963489 17.514566 7 (SGG)--O -5.961350 17.512765 8 (SGU)--O -5.960782 17.503955 9 (PIU)--O -5.949461 17.533202 10 (PIG)--O -5.949455 17.527850 11 (SGG)--O -0.832109 2.413003 12 (SGU)--O -0.615353 2.788995 13 (SGG)--O -0.395159 2.170664 14 (PIU)--O -0.362834 1.711044 15 (PIU)--O -0.349584 1.721177 16 (PIG)--O -0.218426 2.032178 17 (PIG)--V -0.184632 2.010452 18 (SGU)--V -0.013065 2.151421 19 (SGG)--V 0.220295 1.388538 20 (SGG)--V 0.282009 1.840816 21 (PIU)--V 0.323979 2.158703 22 (SGU)--V 0.327201 2.422703 23 (PIU)--V 0.342675 2.141939 24 (PIG)--V 0.373593 2.238258 25 (PIG)--V 0.387662 2.202866 26 (SGU)--V 0.476229 2.300869 27 (PIU)--V 0.568988 2.149915 28 (PIU)--V 0.588452 2.144059 29 V 0.706423 2.251050 30 V 0.706920 2.238164 31 V 0.762407 2.653476 32 (DLTU)--V 0.766457 2.312828 33 (DLTU)--V 0.767781 2.313977 34 (PIG)--V 0.926207 2.533671 35 (PIG)--V 0.947742 2.534052 36 (SGU)--V 1.264645 3.251010 37 (SGG)--V 3.756654 13.090046 38 (SGU)--V 3.922305 13.052219 Total kinetic energy from orbitals= 7.938287340647D+02 Exact polarizability: 15.339 0.000 15.149 0.000 0.000 48.964 Approx polarizability: 19.159 0.000 23.719 0.000 0.000 120.046 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: s2_optf Storage needed: 4604 in NPA, 5913 in NBO ( 268435428 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 S 1 S Cor( 1S) 2.00000 -88.22379 2 S 1 S Cor( 2S) 1.99978 -8.54938 3 S 1 S Val( 3S) 1.87030 -0.79341 4 S 1 S Ryd( 4S) 0.00993 0.37294 5 S 1 S Ryd( 5S) 0.00000 3.79945 6 S 1 px Cor( 2p) 1.99999 -5.94862 7 S 1 px Val( 3p) 1.98726 -0.27998 8 S 1 px Ryd( 4p) 0.00681 0.36607 9 S 1 py Cor( 2p) 1.99995 -5.96255 10 S 1 py Val( 3p) 0.99418 -0.26906 11 S 1 py Ryd( 4p) 0.00001 0.34960 12 S 1 pz Cor( 2p) 1.99989 -5.95886 13 S 1 pz Val( 3p) 1.10354 -0.25856 14 S 1 pz Ryd( 4p) 0.00755 0.33939 15 S 1 dxy Ryd( 3d) 0.00000 0.73669 16 S 1 dxz Ryd( 3d) 0.00593 0.76233 17 S 1 dyz Ryd( 3d) 0.00586 0.74116 18 S 1 dx2y2 Ryd( 3d) 0.00024 0.73793 19 S 1 dz2 Ryd( 3d) 0.00877 0.95400 20 S 2 S Cor( 1S) 2.00000 -88.22379 21 S 2 S Cor( 2S) 1.99978 -8.54938 22 S 2 S Val( 3S) 1.87030 -0.79341 23 S 2 S Ryd( 4S) 0.00993 0.37294 24 S 2 S Ryd( 5S) 0.00000 3.79945 25 S 2 px Cor( 2p) 1.99999 -5.94862 26 S 2 px Val( 3p) 1.98726 -0.27998 27 S 2 px Ryd( 4p) 0.00681 0.36607 28 S 2 py Cor( 2p) 1.99995 -5.96255 29 S 2 py Val( 3p) 0.99418 -0.26906 30 S 2 py Ryd( 4p) 0.00001 0.34960 31 S 2 pz Cor( 2p) 1.99989 -5.95886 32 S 2 pz Val( 3p) 1.10354 -0.25856 33 S 2 pz Ryd( 4p) 0.00755 0.33939 34 S 2 dxy Ryd( 3d) 0.00000 0.73669 35 S 2 dxz Ryd( 3d) 0.00593 0.76233 36 S 2 dyz Ryd( 3d) 0.00586 0.74116 37 S 2 dx2y2 Ryd( 3d) 0.00024 0.73793 38 S 2 dz2 Ryd( 3d) 0.00877 0.95400 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- S 1 0.00000 9.99962 5.95528 0.04511 16.00000 S 2 0.00000 9.99962 5.95528 0.04511 16.00000 ======================================================================= * Total * 0.00000 19.99923 11.91056 0.09021 32.00000 Natural Population -------------------------------------------------------- Core 19.99923 ( 99.9962% of 20) Valence 11.91056 ( 99.2547% of 12) Natural Minimal Basis 31.90979 ( 99.7181% of 32) Natural Rydberg Basis 0.09021 ( 0.2819% of 32) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- S 1 [core]3S( 1.87)3p( 4.08)4S( 0.01)3d( 0.02)4p( 0.01) S 2 [core]3S( 1.87)3p( 4.08)4S( 0.01)3d( 0.02)4p( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 31.98067 0.01933 10 2 0 4 0 0 0.04 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 19.99923 ( 99.996% of 20) Valence Lewis 11.98144 ( 99.845% of 12) ================== ============================ Total Lewis 31.98067 ( 99.940% of 32) ----------------------------------------------------- Valence non-Lewis 0.00019 ( 0.001% of 32) Rydberg non-Lewis 0.01914 ( 0.060% of 32) ================== ============================ Total non-Lewis 0.01933 ( 0.060% of 32) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) S 1 - S 2 ( 50.00%) 0.7071* S 1 s( 0.00%)p 1.00( 99.41%)d 0.01( 0.59%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9971 0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0765 0.0000 0.0000 ( 50.00%) 0.7071* S 2 s( 0.00%)p 1.00( 99.41%)d 0.01( 0.59%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9971 0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0765 0.0000 0.0000 2. (2.00000) BD ( 2) S 1 - S 2 ( 50.00%) 0.7071* S 1 s( 13.55%)p 6.32( 85.61%)d 0.06( 0.84%) 0.0000 0.0000 -0.3555 0.0954 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9214 -0.0847 0.0000 0.0000 0.0000 0.0036 -0.0918 ( 50.00%) 0.7071* S 2 s( 13.55%)p 6.32( 85.61%)d 0.06( 0.84%) 0.0000 0.0000 -0.3555 0.0954 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9214 0.0847 0.0000 0.0000 0.0000 0.0036 -0.0918 3. (2.00000) CR ( 1) S 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (1.99978) CR ( 2) S 1 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99999) CR ( 3) S 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99995) CR ( 4) S 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99989) CR ( 5) S 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (2.00000) CR ( 1) S 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99978) CR ( 2) S 2 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99999) CR ( 3) S 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99995) CR ( 4) S 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99989) CR ( 5) S 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99971) LP ( 1) S 1 s( 87.24%)p 0.15( 12.73%)d 0.00( 0.02%) 0.0000 0.0000 0.9339 0.0182 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3568 -0.0062 0.0000 0.0000 0.0000 -0.0107 -0.0112 14. (1.99101) LP ( 2) S 1 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.9991 0.0402 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0163 0.0000 0.0000 0.0000 15. (1.99971) LP ( 1) S 2 s( 87.24%)p 0.15( 12.73%)d 0.00( 0.02%) 0.0000 0.0000 0.9339 0.0182 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3568 0.0062 0.0000 0.0000 0.0000 -0.0107 -0.0112 16. (1.99101) LP ( 2) S 2 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.9991 0.0402 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0163 0.0000 0.0000 0.0000 17. (0.00899) RY*( 1) S 1 s( 0.00%)p 1.00( 39.95%)d 1.50( 60.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0128 0.6319 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7749 0.0000 0.0000 0.0000 18. (0.00047) RY*( 2) S 1 s( 33.90%)p 1.90( 64.47%)d 0.05( 1.63%) 0.0000 0.0000 0.0330 0.5808 -0.0249 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1328 -0.7919 0.0000 0.0000 0.0000 0.0235 -0.1253 19. (0.00009) RY*( 3) S 1 s( 4.28%)p 0.12( 0.49%)d22.27( 95.23%) 20. (0.00000) RY*( 4) S 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 21. (0.00000) RY*( 5) S 1 s( 61.24%)p 0.60( 36.61%)d 0.04( 2.15%) 22. (0.00000) RY*( 6) S 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 23. (0.00000) RY*( 7) S 1 s( 99.79%)p 0.00( 0.04%)d 0.00( 0.17%) 24. (0.00000) RY*( 8) S 1 s( 0.00%)p 1.00( 0.59%)d99.99( 99.41%) 25. (0.00000) RY*( 9) S 1 s( 0.01%)p 3.10( 0.04%)d99.99( 99.95%) 26. (0.00000) RY*(10) S 1 s( 0.00%)p 1.00( 60.08%)d 0.66( 39.92%) 27. (0.00899) RY*( 1) S 2 s( 0.00%)p 1.00( 39.95%)d 1.50( 60.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0128 -0.6319 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7749 0.0000 0.0000 0.0000 28. (0.00047) RY*( 2) S 2 s( 33.90%)p 1.90( 64.47%)d 0.05( 1.63%) 0.0000 0.0000 0.0330 0.5808 -0.0249 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1328 0.7919 0.0000 0.0000 0.0000 0.0235 -0.1253 29. (0.00009) RY*( 3) S 2 s( 4.28%)p 0.12( 0.49%)d22.27( 95.23%) 30. (0.00000) RY*( 4) S 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 31. (0.00000) RY*( 5) S 2 s( 61.24%)p 0.60( 36.61%)d 0.04( 2.15%) 32. (0.00000) RY*( 6) S 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 33. (0.00000) RY*( 7) S 2 s( 99.79%)p 0.00( 0.04%)d 0.00( 0.17%) 34. (0.00000) RY*( 8) S 2 s( 0.00%)p 1.00( 0.59%)d99.99( 99.41%) 35. (0.00000) RY*( 9) S 2 s( 0.01%)p 3.10( 0.04%)d99.99( 99.95%) 36. (0.00000) RY*(10) S 2 s( 0.00%)p 1.00( 60.08%)d 0.66( 39.92%) 37. (0.00008) BD*( 1) S 1 - S 2 ( 50.00%) 0.7071* S 1 s( 0.00%)p 1.00( 99.41%)d 0.01( 0.59%) ( 50.00%) -0.7071* S 2 s( 0.00%)p 1.00( 99.41%)d 0.01( 0.59%) 38. (0.00011) BD*( 2) S 1 - S 2 ( 50.00%) 0.7071* S 1 s( 13.55%)p 6.32( 85.61%)d 0.06( 0.84%) 0.0000 0.0000 -0.3555 0.0954 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9214 -0.0847 0.0000 0.0000 0.0000 0.0036 -0.0918 ( 50.00%) -0.7071* S 2 s( 13.55%)p 6.32( 85.61%)d 0.06( 0.84%) 0.0000 0.0000 -0.3555 0.0954 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9214 0.0847 0.0000 0.0000 0.0000 0.0036 -0.0918 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) S 1 - S 2 180.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 14. LP ( 2) S 1 -- -- 90.0 0.0 -- -- -- -- 16. LP ( 2) S 2 -- -- 90.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 4. CR ( 2) S 1 / 28. RY*( 2) S 2 1.20 8.90 0.092 9. CR ( 2) S 2 / 18. RY*( 2) S 1 1.20 8.90 0.092 13. LP ( 1) S 1 / 28. RY*( 2) S 2 0.54 1.10 0.022 14. LP ( 2) S 1 / 27. RY*( 1) S 2 4.84 0.85 0.057 15. LP ( 1) S 2 / 18. RY*( 2) S 1 0.54 1.10 0.022 16. LP ( 2) S 2 / 17. RY*( 1) S 1 4.84 0.85 0.057 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (S2) 1. BD ( 1) S 1 - S 2 2.00000 -0.36445 2. BD ( 2) S 1 - S 2 2.00000 -0.66846 3. CR ( 1) S 1 2.00000 -88.22379 4. CR ( 2) S 1 1.99978 -8.54947 28(v) 5. CR ( 3) S 1 1.99999 -5.94861 6. CR ( 4) S 1 1.99995 -5.96255 7. CR ( 5) S 1 1.99989 -5.95886 8. CR ( 1) S 2 2.00000 -88.22379 9. CR ( 2) S 2 1.99978 -8.54947 18(v) 10. CR ( 3) S 2 1.99999 -5.94861 11. CR ( 4) S 2 1.99995 -5.96255 12. CR ( 5) S 2 1.99989 -5.95886 13. LP ( 1) S 1 1.99971 -0.74873 28(v) 14. LP ( 2) S 1 1.99101 -0.28099 27(v) 15. LP ( 1) S 2 1.99971 -0.74873 18(v) 16. LP ( 2) S 2 1.99101 -0.28099 17(v) 17. RY*( 1) S 1 0.00899 0.56937 18. RY*( 2) S 1 0.00047 0.35455 19. RY*( 3) S 1 0.00009 0.97935 20. RY*( 4) S 1 0.00000 0.34972 21. RY*( 5) S 1 0.00000 0.33431 22. RY*( 6) S 1 0.00000 0.73669 23. RY*( 7) S 1 0.00000 3.77258 24. RY*( 8) S 1 0.00000 0.73798 25. RY*( 9) S 1 0.00000 0.73711 26. RY*( 10) S 1 0.00000 0.56003 27. RY*( 1) S 2 0.00899 0.56937 28. RY*( 2) S 2 0.00047 0.35455 29. RY*( 3) S 2 0.00009 0.97935 30. RY*( 4) S 2 0.00000 0.34972 31. RY*( 5) S 2 0.00000 0.33431 32. RY*( 6) S 2 0.00000 0.73669 33. RY*( 7) S 2 0.00000 3.77258 34. RY*( 8) S 2 0.00000 0.73798 35. RY*( 9) S 2 0.00000 0.73711 36. RY*( 10) S 2 0.00000 0.56003 37. BD*( 1) S 1 - S 2 0.00008 -0.16753 38. BD*( 2) S 1 - S 2 0.00011 0.11376 ------------------------------- Total Lewis 31.98067 ( 99.9396%) Valence non-Lewis 0.00019 ( 0.0006%) Rydberg non-Lewis 0.01914 ( 0.0598%) ------------------------------- Total unit 1 32.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0023 -0.0020 0.0063 2.2804 3.6476 696.9751 Diagonal vibrational polarizability: 0.0000000 0.0000000 0.0000000 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 SGG Frequencies -- 696.9751 Red. masses -- 31.9721 Frc consts -- 9.1507 IR Inten -- 0.0000 Atom AN X Y Z 1 16 0.00 0.00 0.71 2 16 0.00 0.00 -0.71 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 16 and mass 31.97207 Molecular mass: 63.94414 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 0.00000 212.52644 212.52644 X 0.00000 1.00000 0.00000 Y 0.00000 0.00000 1.00000 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 2. Rotational temperature (Kelvin) 0.40754 Rotational constant (GHZ): 8.491843 Zero-point vibrational energy 4168.8 (Joules/Mol) 0.99638 (Kcal/Mol) Vibrational temperatures: 1002.79 (Kelvin) Zero-point correction= 0.001588 (Hartree/Particle) Thermal correction to Energy= 0.004062 Thermal correction to Enthalpy= 0.005006 Thermal correction to Gibbs Free Energy= -0.019896 Sum of electronic and zero-point Energies= -796.324410 Sum of electronic and thermal Energies= -796.321936 Sum of electronic and thermal Enthalpies= -796.320991 Sum of electronic and thermal Free Energies= -796.345893 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 2.549 5.803 52.411 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.385 Rotational 0.592 1.987 13.716 Vibrational 1.068 0.835 0.310 Q Log10(Q) Ln(Q) Total Bot 0.141690D+10 9.151340 21.071739 Total V=0 0.761532D+10 9.881688 22.753427 Vib (Bot) 0.192732D+00 -0.715047 -1.646456 Vib (V=0) 0.103586D+01 0.015301 0.035232 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.200982D+08 7.303156 16.816139 Rotational 0.365789D+03 2.563231 5.902057 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000011603 0.000000000 0.000000000 2 16 0.000011603 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011603 RMS 0.000006699 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011603 RMS 0.000011603 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. The second derivative matrix: R1 R1 0.29388 ITU= 0 Eigenvalues --- 0.29388 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00002792 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.21D-21 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.64616 -0.00001 0.00000 -0.00004 -0.00004 3.64612 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000020 0.001800 YES RMS Displacement 0.000028 0.001200 YES Predicted change in Energy=-2.290670D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9295 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-139|Freq|RB3LYP|6-31G(d,p)|S2|DL3715|10-Mar -2016|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d,p) Freq||s2_optf||0,1|S,-2.6175652187,-3.76160985,0.|S,-4.5470316413 ,-3.76160985,0.||Version=EM64W-G09RevD.01|HF=-796.3259978|RMSD=3.293e- 010|RMSF=6.699e-006|ZeroPoint=0.0015878|Thermal=0.0040622|Dipole=0.,0. ,0.|DipoleDeriv=0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.| Polar=48.9644122,0.,15.1490989,0.,0.,15.339037|PG=D*H [C*(S1.S1)]|NIma g=0||0.29387780,0.,0.00000315,0.,0.,0.00000805,-0.29387780,0.,0.,0.293 87780,0.,-0.00000315,0.,0.,0.00000315,0.,0.,-0.00000805,0.,0.,0.000008 05||0.00001160,0.,0.,-0.00001160,0.,0.|||@ THE TEST OF A FIRST RATE INTELLIGENCE IS THE ABILITY TO HOLD TWO OPPOSED IDEAS IN THE MIND AT THE SAME TIME, AND STILL RETAIN THE ABILITY TO FUNCTION. ONE SHOULD, FOR EXAMPLE, BE ABLE TO SEE THAT THINGS ARE HOPELESS AND YET BE DETERMINED TO MAKE THEM OTHERWISE. -- F. SCOTT FITZGERALD Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 10 15:03:18 2016.