Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8872. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 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 28-Jan-2018 ****************************************** %nprocshared=7 Will use up to 7 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\SO2_E_B3_Jmol.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine gfprint pop =full ---------------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 99/5=1,9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 0. 0. 0.37087 O 0. 1.26175 -0.37087 O 0. -1.26175 -0.37087 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.370872 2 8 0 0.000000 1.261746 -0.370872 3 8 0 0.000000 -1.261746 -0.370872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.463621 0.000000 3 O 1.463621 2.523492 0.000000 Stoichiometry O2S Framework group C2V[C2(S),SGV(O2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 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 0.370872 2 8 0 0.000000 1.261746 -0.370872 3 8 0 0.000000 -1.261746 -0.370872 --------------------------------------------------------------------- Rotational constants (GHZ): 57.4444100 9.9234206 8.4616803 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom S1 Shell 1 S 6 bf 1 - 1 0.000000000000 0.000000000000 0.700846510356 0.2191710000D+05 0.1869240849D-02 0.3301490000D+04 0.1423030646D-01 0.7541460000D+03 0.6969623166D-01 0.2127110000D+03 0.2384871083D+00 0.6798960000D+02 0.4833072195D+00 0.2305150000D+02 0.3380741536D+00 Atom S1 Shell 2 SP 6 bf 2 - 5 0.000000000000 0.000000000000 0.700846510356 0.4237350000D+03 -0.2376770499D-02 0.4061009982D-02 0.1007100000D+03 -0.3169300665D-01 0.3068129986D-01 0.3215990000D+02 -0.1133170238D+00 0.1304519994D+00 0.1180790000D+02 0.5609001177D-01 0.3272049985D+00 0.4631100000D+01 0.5922551243D+00 0.4528509980D+00 0.1870250000D+01 0.4550060955D+00 0.2560419989D+00 Atom S1 Shell 3 SP 3 bf 6 - 9 0.000000000000 0.000000000000 0.700846510356 0.2615840000D+01 -0.2503731142D+00 -0.1451048955D-01 0.9221670000D+00 0.6695676310D-01 0.3102627765D+00 0.3412870000D+00 0.1054506269D+01 0.7544824565D+00 Atom S1 Shell 4 SP 1 bf 10 - 13 0.000000000000 0.000000000000 0.700846510356 0.1171670000D+00 0.1000000000D+01 0.1000000000D+01 Atom S1 Shell 5 D 1 bf 14 - 19 0.000000000000 0.000000000000 0.700846510356 0.6500000000D+00 0.1000000000D+01 Atom O2 Shell 6 S 6 bf 20 - 20 0.000000000000 2.384354389264 -0.700846510356 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O2 Shell 7 SP 3 bf 21 - 24 0.000000000000 2.384354389264 -0.700846510356 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O2 Shell 8 SP 1 bf 25 - 28 0.000000000000 2.384354389264 -0.700846510356 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O2 Shell 9 D 1 bf 29 - 34 0.000000000000 2.384354389264 -0.700846510356 0.8000000000D+00 0.1000000000D+01 Atom O3 Shell 10 S 6 bf 35 - 35 0.000000000000 -2.384354389264 -0.700846510356 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O3 Shell 11 SP 3 bf 36 - 39 0.000000000000 -2.384354389264 -0.700846510356 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O3 Shell 12 SP 1 bf 40 - 43 0.000000000000 -2.384354389264 -0.700846510356 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O3 Shell 13 D 1 bf 44 - 49 0.000000000000 -2.384354389264 -0.700846510356 0.8000000000D+00 0.1000000000D+01 There are 21 symmetry adapted cartesian basis functions of A1 symmetry. There are 5 symmetry adapted cartesian basis functions of A2 symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 15 symmetry adapted cartesian basis functions of B2 symmetry. There are 21 symmetry adapted basis functions of A1 symmetry. There are 5 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 15 symmetry adapted basis functions of B2 symmetry. 49 basis functions, 108 primitive gaussians, 49 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 105.9784895022 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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= 49 RedAO= T EigKep= 1.40D-02 NBF= 21 5 8 15 NBsUse= 49 1.00D-06 EigRej= -1.00D+00 NBFU= 21 5 8 15 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 (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=1652468. 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) = -548.587487644 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0049 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -89.08313 -19.21144 -19.21144 -8.12306 -6.08685 Alpha occ. eigenvalues -- -6.08671 -6.08152 -1.13822 -1.04701 -0.64398 Alpha occ. eigenvalues -- -0.49078 -0.48960 -0.48738 -0.36621 -0.35415 Alpha occ. eigenvalues -- -0.33017 Alpha virt. eigenvalues -- -0.13293 0.04743 0.06799 0.23847 0.28661 Alpha virt. eigenvalues -- 0.32726 0.39488 0.65021 0.65445 0.65456 Alpha virt. eigenvalues -- 0.76731 0.78948 0.92174 0.94275 0.99020 Alpha virt. eigenvalues -- 0.99171 1.02726 1.13859 1.24188 1.29483 Alpha virt. eigenvalues -- 1.74005 1.74807 1.75591 1.77052 1.85656 Alpha virt. eigenvalues -- 1.96845 2.02311 2.18645 2.63513 2.76106 Alpha virt. eigenvalues -- 3.55811 3.58256 3.89245 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (B2)--O (A1)--O (A1)--O (B2)--O Eigenvalues -- -89.08313 -19.21144 -19.21144 -8.12306 -6.08685 1 1 S 1S 0.99612 0.00000 0.00002 -0.27987 0.00000 2 2S 0.01485 0.00000 -0.00011 1.02267 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.00001 0.00000 0.00000 0.99037 5 2PZ -0.00009 0.00000 -0.00001 -0.01015 0.00000 6 3S -0.02413 0.00000 0.00079 0.07421 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00040 0.00000 0.00000 0.03450 9 3PZ 0.00006 0.00000 -0.00013 -0.00286 0.00000 10 4S 0.00249 0.00000 -0.00246 -0.01050 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 -0.00153 0.00000 0.00000 -0.00506 13 4PZ 0.00009 0.00000 0.00112 -0.00061 0.00000 14 5XX 0.00856 0.00000 -0.00015 -0.01681 0.00000 15 5YY 0.00857 0.00000 -0.00008 -0.01439 0.00000 16 5ZZ 0.00854 0.00000 -0.00022 -0.01617 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 -0.00016 0.00000 0.00000 -0.00373 20 2 O 1S 0.00003 0.70205 0.70204 -0.00013 -0.00034 21 2S 0.00006 0.01843 0.01841 0.00038 0.00071 22 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00010 -0.00058 -0.00058 -0.00023 -0.00023 24 2PZ -0.00005 0.00026 0.00034 0.00012 0.00015 25 3S 0.00006 0.00741 0.00768 -0.00291 -0.00500 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PY -0.00021 -0.00001 -0.00031 0.00294 0.00425 28 3PZ 0.00009 0.00020 -0.00003 -0.00153 -0.00296 29 4XX 0.00010 -0.00556 -0.00552 0.00020 0.00028 30 4YY -0.00008 -0.00553 -0.00554 -0.00004 0.00002 31 4ZZ 0.00003 -0.00552 -0.00555 0.00013 -0.00004 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00013 0.00003 -0.00001 0.00015 0.00045 35 3 O 1S 0.00003 -0.70205 0.70204 -0.00013 0.00034 36 2S 0.00006 -0.01843 0.01841 0.00038 -0.00071 37 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 2PY -0.00010 -0.00058 0.00058 0.00023 -0.00023 39 2PZ -0.00005 -0.00026 0.00034 0.00012 -0.00015 40 3S 0.00006 -0.00741 0.00768 -0.00291 0.00500 41 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 42 3PY 0.00021 -0.00001 0.00031 -0.00294 0.00425 43 3PZ 0.00009 -0.00020 -0.00003 -0.00153 0.00296 44 4XX 0.00010 0.00556 -0.00552 0.00020 -0.00028 45 4YY -0.00008 0.00553 -0.00554 -0.00004 -0.00002 46 4ZZ 0.00003 0.00552 -0.00555 0.00013 0.00004 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ -0.00013 0.00003 0.00001 -0.00015 0.00045 6 7 8 9 10 (B1)--O (A1)--O (A1)--O (B2)--O (A1)--O Eigenvalues -- -6.08671 -6.08152 -1.13822 -1.04701 -0.64398 1 1 S 1S 0.00000 -0.00306 0.04802 0.00000 0.06177 2 2S 0.00000 0.01127 -0.21799 0.00000 -0.27276 3 2PX 0.99149 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 -0.12926 0.00000 5 2PZ 0.00000 0.99120 0.06136 0.00000 -0.04905 6 3S 0.00000 -0.00131 0.43308 0.00000 0.66332 7 3PX 0.02838 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.28068 0.00000 9 3PZ 0.00000 0.02997 -0.12678 0.00000 0.11526 10 4S 0.00000 -0.00476 0.01484 0.00000 0.21215 11 4PX -0.00745 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.02592 0.00000 13 4PZ 0.00000 -0.00541 0.02213 0.00000 0.04012 14 5XX 0.00000 0.00110 -0.04194 0.00000 0.00523 15 5YY 0.00000 -0.00088 0.03592 0.00000 -0.02661 16 5ZZ 0.00000 -0.00159 -0.01541 0.00000 -0.01785 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ -0.00096 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 -0.07748 0.00000 20 2 O 1S 0.00000 0.00007 -0.12478 -0.14915 0.10417 21 2S 0.00000 -0.00087 0.27890 0.33596 -0.23461 22 2PX -0.00010 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00031 -0.10405 -0.08930 -0.13452 24 2PZ 0.00000 -0.00017 0.05521 0.05953 0.10991 25 3S 0.00000 0.00506 0.23605 0.30137 -0.34718 26 3PX -0.00030 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 -0.00320 -0.03613 -0.02327 -0.05566 28 3PZ 0.00000 0.00096 0.01696 0.01754 0.04530 29 4XX 0.00000 -0.00053 -0.00229 -0.00261 0.00125 30 4YY 0.00000 0.00010 0.01453 0.00540 0.01079 31 4ZZ 0.00000 -0.00108 0.00023 -0.00032 0.00780 32 4XY 0.00066 0.00000 0.00000 0.00000 0.00000 33 4XZ -0.00035 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00038 -0.01151 -0.00803 -0.00895 35 3 O 1S 0.00000 0.00007 -0.12478 0.14915 0.10417 36 2S 0.00000 -0.00087 0.27890 -0.33596 -0.23461 37 2PX -0.00010 0.00000 0.00000 0.00000 0.00000 38 2PY 0.00000 -0.00031 0.10405 -0.08930 0.13452 39 2PZ 0.00000 -0.00017 0.05521 -0.05953 0.10991 40 3S 0.00000 0.00506 0.23605 -0.30137 -0.34718 41 3PX -0.00030 0.00000 0.00000 0.00000 0.00000 42 3PY 0.00000 0.00320 0.03613 -0.02327 0.05566 43 3PZ 0.00000 0.00096 0.01696 -0.01754 0.04530 44 4XX 0.00000 -0.00053 -0.00229 0.00261 0.00125 45 4YY 0.00000 0.00010 0.01453 -0.00540 0.01079 46 4ZZ 0.00000 -0.00108 0.00023 0.00032 0.00780 47 4XY -0.00066 0.00000 0.00000 0.00000 0.00000 48 4XZ -0.00035 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 -0.00038 0.01151 -0.00803 0.00895 11 12 13 14 15 (B2)--O (B1)--O (A1)--O (A2)--O (B2)--O Eigenvalues -- -0.49078 -0.48960 -0.48738 -0.36621 -0.35415 1 1 S 1S 0.00000 0.00000 0.00672 0.00000 0.00000 2 2S 0.00000 0.00000 -0.03433 0.00000 0.00000 3 2PX 0.00000 -0.20041 0.00000 0.00000 0.00000 4 2PY -0.16692 0.00000 0.00000 0.00000 -0.00790 5 2PZ 0.00000 0.00000 -0.19002 0.00000 0.00000 6 3S 0.00000 0.00000 0.05395 0.00000 0.00000 7 3PX 0.00000 0.52327 0.00000 0.00000 0.00000 8 3PY 0.44524 0.00000 0.00000 0.00000 0.01883 9 3PZ 0.00000 0.00000 0.49748 0.00000 0.00000 10 4S 0.00000 0.00000 0.10897 0.00000 0.00000 11 4PX 0.00000 0.16808 0.00000 0.00000 0.00000 12 4PY 0.02956 0.00000 0.00000 0.00000 0.16038 13 4PZ 0.00000 0.00000 0.12960 0.00000 0.00000 14 5XX 0.00000 0.00000 0.02000 0.00000 0.00000 15 5YY 0.00000 0.00000 0.03616 0.00000 0.00000 16 5ZZ 0.00000 0.00000 -0.05526 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.11810 0.00000 18 5XZ 0.00000 -0.04703 0.00000 0.00000 0.00000 19 5YZ -0.04493 0.00000 0.00000 0.00000 0.10387 20 2 O 1S 0.06875 0.00000 -0.03228 0.00000 0.00112 21 2S -0.14448 0.00000 0.06388 0.00000 0.00587 22 2PX 0.00000 0.30474 0.00000 0.45173 0.00000 23 2PY -0.27067 0.00000 0.28934 0.00000 0.34032 24 2PZ 0.25972 0.00000 0.14815 0.00000 0.31598 25 3S -0.29467 0.00000 0.15173 0.00000 -0.06864 26 3PX 0.00000 0.18600 0.00000 0.33793 0.00000 27 3PY -0.12252 0.00000 0.15956 0.00000 0.23338 28 3PZ 0.13376 0.00000 0.10584 0.00000 0.21733 29 4XX 0.00035 0.00000 -0.00093 0.00000 0.00459 30 4YY 0.01264 0.00000 -0.02982 0.00000 -0.01781 31 4ZZ 0.01373 0.00000 0.01067 0.00000 0.02758 32 4XY 0.00000 -0.02379 0.00000 -0.02571 0.00000 33 4XZ 0.00000 0.01296 0.00000 0.01667 0.00000 34 4YZ -0.01501 0.00000 -0.00405 0.00000 -0.01072 35 3 O 1S -0.06875 0.00000 -0.03228 0.00000 -0.00112 36 2S 0.14448 0.00000 0.06388 0.00000 -0.00587 37 2PX 0.00000 0.30474 0.00000 -0.45173 0.00000 38 2PY -0.27067 0.00000 -0.28934 0.00000 0.34032 39 2PZ -0.25972 0.00000 0.14815 0.00000 -0.31598 40 3S 0.29467 0.00000 0.15173 0.00000 0.06864 41 3PX 0.00000 0.18600 0.00000 -0.33793 0.00000 42 3PY -0.12252 0.00000 -0.15956 0.00000 0.23338 43 3PZ -0.13376 0.00000 0.10584 0.00000 -0.21733 44 4XX -0.00035 0.00000 -0.00093 0.00000 -0.00459 45 4YY -0.01264 0.00000 -0.02982 0.00000 0.01781 46 4ZZ -0.01373 0.00000 0.01067 0.00000 -0.02758 47 4XY 0.00000 0.02379 0.00000 -0.02571 0.00000 48 4XZ 0.00000 0.01296 0.00000 -0.01667 0.00000 49 4YZ -0.01501 0.00000 0.00405 0.00000 -0.01072 16 17 18 19 20 (A1)--O (B1)--V (A1)--V (B2)--V (A1)--V Eigenvalues -- -0.33017 -0.13293 0.04743 0.06799 0.23847 1 1 S 1S 0.02049 0.00000 0.02065 0.00000 -0.06744 2 2S -0.10126 0.00000 -0.11352 0.00000 0.10325 3 2PX 0.00000 -0.21386 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 -0.14535 0.00000 5 2PZ -0.11291 0.00000 0.15097 0.00000 0.09172 6 3S 0.19458 0.00000 0.17075 0.00000 -1.49806 7 3PX 0.00000 0.62227 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.45365 0.00000 9 3PZ 0.30502 0.00000 -0.48224 0.00000 -0.40570 10 4S 0.45084 0.00000 1.08250 0.00000 1.95632 11 4PX 0.00000 0.38319 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 1.30130 0.00000 13 4PZ 0.02067 0.00000 -0.90152 0.00000 0.28476 14 5XX 0.05652 0.00000 0.18562 0.00000 -0.04723 15 5YY -0.14156 0.00000 -0.11831 0.00000 0.00380 16 5ZZ 0.07847 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0.00000 0.00005 -0.00004 43 3PZ 0.00000 0.00000 0.00381 0.00000 0.00000 44 4XX 0.00000 0.00005 0.00000 0.00000 0.00000 45 4YY 0.00000 -0.00004 0.00000 0.00000 0.00002 46 4ZZ 0.00000 0.00020 0.00000 0.00000 0.00000 47 4XY -0.00013 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00005 0.00000 0.00000 31 32 33 34 35 31 4ZZ 0.00251 32 4XY 0.00000 0.00246 33 4XZ 0.00000 0.00000 0.00089 34 4YZ 0.00000 0.00000 0.00000 0.00181 35 3 O 1S 0.00000 0.00000 0.00000 0.00000 2.08037 36 2S 0.00000 0.00000 0.00000 0.00000 -0.04463 37 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 3S 0.00008 0.00000 0.00000 0.00000 -0.04199 41 3PX 0.00000 -0.00013 0.00000 0.00000 0.00000 42 3PY 0.00020 0.00000 0.00000 0.00000 0.00000 43 3PZ 0.00000 0.00000 0.00000 0.00005 0.00000 44 4XX 0.00000 0.00000 0.00000 0.00000 -0.00046 45 4YY 0.00000 0.00000 0.00000 0.00000 -0.00050 46 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00043 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 2S 0.54278 37 2PX 0.00000 0.59385 38 2PY 0.00000 0.00000 0.62867 39 2PZ 0.00000 0.00000 0.00000 0.75095 40 3S 0.45981 0.00000 0.00000 0.00000 0.77670 41 3PX 0.00000 0.20997 0.00000 0.00000 0.00000 42 3PY 0.00000 0.00000 0.17541 0.00000 0.00000 43 3PZ 0.00000 0.00000 0.00000 0.25159 0.00000 44 4XX -0.00233 0.00000 0.00000 0.00000 -0.00422 45 4YY -0.00081 0.00000 0.00000 0.00000 -0.00892 46 4ZZ -0.00347 0.00000 0.00000 0.00000 -0.00906 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 3PX 0.29758 42 3PY 0.00000 0.20323 43 3PZ 0.00000 0.00000 0.34380 44 4XX 0.00000 0.00000 0.00000 0.00031 45 4YY 0.00000 0.00000 0.00000 0.00002 0.00367 46 4ZZ 0.00000 0.00000 0.00000 0.00009 -0.00037 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 46 4ZZ 0.00251 47 4XY 0.00000 0.00246 48 4XZ 0.00000 0.00000 0.00089 49 4YZ 0.00000 0.00000 0.00000 0.00181 Gross orbital populations: 1 1 1 S 1S 1.99865 2 2S 1.98941 3 2PX 1.98836 4 2PY 1.98773 5 2PZ 1.99014 6 3S 1.47741 7 3PX 0.77141 8 3PY 0.77989 9 3PZ 0.97729 10 4S 0.47756 11 4PX 0.23967 12 4PY 0.04948 13 4PZ 0.15485 14 5XX -0.00013 15 5YY 0.06802 16 5ZZ 0.01723 17 5XY 0.08269 18 5XZ 0.01229 19 5YZ 0.11941 20 2 O 1S 1.99290 21 2S 0.94696 22 2PX 0.84531 23 2PY 0.92061 24 2PZ 1.05234 25 3S 0.95930 26 3PX 0.59641 27 3PY 0.45331 28 3PZ 0.61931 29 4XX -0.00486 30 4YY 0.01206 31 4ZZ -0.00299 32 4XY 0.00816 33 4XZ 0.00290 34 4YZ 0.00759 35 3 O 1S 1.99290 36 2S 0.94696 37 2PX 0.84531 38 2PY 0.92061 39 2PZ 1.05234 40 3S 0.95930 41 3PX 0.59641 42 3PY 0.45331 43 3PZ 0.61931 44 4XX -0.00486 45 4YY 0.01206 46 4ZZ -0.00299 47 4XY 0.00816 48 4XZ 0.00290 49 4YZ 0.00759 Condensed to atoms (all electrons): 1 2 3 1 S 14.666449 0.257462 0.257462 2 O 0.257462 8.188977 -0.037125 3 O 0.257462 -0.037125 8.188977 Mulliken charges: 1 1 S 0.818627 2 O -0.409314 3 O -0.409314 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.818627 2 O -0.409314 3 O -0.409314 Electronic spatial extent (au): = 158.5411 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.7775 Tot= 1.7775 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.5956 YY= -26.7716 ZZ= -22.3875 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6560 YY= -3.5200 ZZ= 0.8641 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.5661 XYY= 0.0000 XXY= 0.0000 XXZ= -0.1192 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.5388 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -18.0045 YYYY= -129.6106 ZZZZ= -39.4564 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -23.1410 XXZZ= -9.3874 YYZZ= -27.1358 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.059784895022D+02 E-N=-1.511906591201D+03 KE= 5.459054265829D+02 Symmetry A1 KE= 3.930940366667D+02 Symmetry A2 KE= 4.601066507927D+00 Symmetry B1 KE= 3.901943941010D+01 Symmetry B2 KE= 1.091908839982D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -89.083135 120.981390 2 (B2)--O -19.211444 29.031413 3 (A1)--O -19.211439 29.031199 4 (A1)--O -8.123057 18.519102 5 (B2)--O -6.086851 17.499171 6 (B1)--O -6.086712 17.531421 7 (A1)--O -6.081519 17.525098 8 (A1)--O -1.138224 2.770739 9 (B2)--O -1.047013 2.961248 10 (A1)--O -0.643979 3.118679 11 (B2)--O -0.490783 2.720234 12 (B1)--O -0.489597 1.978299 13 (A1)--O -0.487378 2.152092 14 (A2)--O -0.366213 2.300533 15 (B2)--O -0.354154 2.383375 16 (A1)--O -0.330170 2.448719 17 (B1)--V -0.132929 2.632292 18 (A1)--V 0.047428 2.436495 19 (B2)--V 0.067993 1.861861 20 (A1)--V 0.238472 2.044615 21 (B1)--V 0.286609 1.885288 22 (A1)--V 0.327259 2.594531 23 (B2)--V 0.394877 3.109214 24 (B1)--V 0.650209 2.555941 25 (A2)--V 0.654452 2.829450 26 (A1)--V 0.654560 2.719257 27 (A1)--V 0.767307 2.530538 28 (B2)--V 0.789475 2.566812 29 (A2)--V 0.921744 3.081967 30 (A1)--V 0.942747 2.929208 31 (B2)--V 0.990204 3.232987 32 (B1)--V 0.991706 3.268713 33 (A1)--V 1.027264 3.953452 34 (B2)--V 1.138590 3.878513 35 (B2)--V 1.241885 3.004252 36 (A1)--V 1.294829 2.340456 37 (A2)--V 1.740047 2.809841 38 (B1)--V 1.748070 2.834481 39 (B2)--V 1.755905 2.864385 40 (A1)--V 1.770523 2.882688 41 (B2)--V 1.856557 3.191970 42 (B1)--V 1.968455 3.344133 43 (A2)--V 2.023107 3.332700 44 (A1)--V 2.186451 3.641466 45 (A1)--V 2.635127 4.852598 46 (B2)--V 2.761059 5.045372 47 (A1)--V 3.558111 10.011990 48 (B2)--V 3.582559 9.988134 49 (A1)--V 3.892451 12.738456 Total kinetic energy from orbitals= 5.459054265829D+02 1|1| IMPERIAL COLLEGE-CHWS-130|SP|RB3LYP|6-31G(d)|O2S1|OHC15|28-Jan-20 18|0||# b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine gfpri nt pop=full||Title Card Required||0,1|S,0,0.,0.,0.370872|O,0,0.,1.2617 46,-0.370872|O,0,0.,-1.261746,-0.370872||Version=EM64W-G09RevD.01|Stat e=1-A1|HF=-548.5874876|RMSD=6.257e-009|Dipole=0.,0.,0.6993406|Quadrupo le=1.9746414,-2.6170457,0.6424043,0.,0.,0.|PG=C02V [C2(S1),SGV(O2)]||@ QED = W**5 (WHICH WAS WHAT WE WANTED) Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sun Jan 28 21:41:48 2018.