Entering Gaussian System, Link 0=g03 Input=d0002.gjf Output=d0002.log Initial command: l1.exe .\gxx.inp d0002.log /scrdir=.\ Entering Link 1 = l1.exe PID= 3872. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA 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 subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision B.04, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 15-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # b3lyp/6-31g* pop=full gfprint freq=raman ------------------------------------------ 1/10=4,30=1,38=1121/1,3,6; 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=-5/1,2,3; 4/69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; ---------------------- 2H,6H-1,5,2-Dithiazine ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -1.1919 0.70444 -0.81319 N -1.17303 0.60026 0.9345 C 0.06595 0.6105 1.58288 C 1.18699 0.02808 1.12242 S 1.40552 -0.85016 -0.4016 C -0.31123 -0.88191 -1.04585 H 2.09447 0.06744 1.71384 H -0.24488 -1.07695 -2.11931 H -1.89345 1.17932 1.34581 H 0.07467 1.09056 2.55894 H -0.88778 -1.67075 -0.56092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.191903 0.704441 -0.813188 2 7 0 -1.173029 0.600258 0.934501 3 6 0 0.065946 0.610499 1.582881 4 6 0 1.186995 0.028081 1.122415 5 16 0 1.405522 -0.850156 -0.401597 6 6 0 -0.311228 -0.881910 -1.045846 7 1 0 2.094471 0.067437 1.713836 8 1 0 -0.244880 -1.076954 -2.119313 9 1 0 -1.893453 1.179319 1.345815 10 1 0 0.074671 1.090556 2.558937 11 1 0 -0.887785 -1.670750 -0.560921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 N 1.750893 0.000000 3 C 2.707796 1.398414 0.000000 4 C 3.140569 2.435654 1.344615 0.000000 5 S 3.054961 3.246195 2.804662 1.772475 0.000000 6 C 1.829269 2.619408 3.046269 2.788210 1.833929 7 H 4.194267 3.401149 2.104038 1.083900 2.406592 8 H 2.403368 3.605590 4.080484 3.712165 2.392866 9 H 2.319262 1.011682 2.054021 3.296122 4.249170 10 H 3.622778 2.106167 1.087757 2.104688 3.781837 11 H 2.407833 2.734068 3.272551 3.166127 2.440904 6 7 8 9 10 6 C 0.000000 7 H 3.782128 0.000000 8 H 1.093057 4.634136 0.000000 9 H 3.531592 4.156352 4.451479 0.000000 10 H 4.127227 2.416725 5.165872 2.313668 0.000000 11 H 1.090798 4.133964 1.787318 3.573500 4.276055 11 11 H 0.000000 Stoichiometry C3H5NS2 Framework group C1[X(C3H5NS2)] Deg. of freedom 27 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.407395 -0.693641 -0.340945 2 7 0 -1.288253 0.898557 0.377621 3 6 0 -0.179856 1.687398 0.053972 4 6 0 1.068686 1.227857 -0.140847 5 16 0 1.627059 -0.453335 -0.081858 6 6 0 0.107278 -1.316041 0.474290 7 1 0 1.869141 1.924713 -0.361084 8 1 0 0.224473 -2.370028 0.209430 9 1 0 -2.183198 1.370336 0.378156 10 1 0 -0.367579 2.758196 0.017003 11 1 0 -0.016337 -1.216781 1.553505 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6541883 2.4588196 1.5757918 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom S1 Shell 1 S 6 bf 1 - 1 -2.659592056531 -1.310791752375 -0.644292428960 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 -2.659592056531 -1.310791752375 -0.644292428960 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 -2.659592056531 -1.310791752375 -0.644292428960 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 -2.659592056531 -1.310791752375 -0.644292428960 0.1171670000D+00 0.1000000000D+01 0.1000000000D+01 Atom S1 Shell 5 D 1 bf 14 - 19 -2.659592056531 -1.310791752375 -0.644292428960 0.6500000000D+00 0.1000000000D+01 Atom N2 Shell 6 S 6 bf 20 - 20 -2.434445770589 1.698027488965 0.713600141410 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 Atom N2 Shell 7 SP 3 bf 21 - 24 -2.434445770589 1.698027488965 0.713600141410 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 Atom N2 Shell 8 SP 1 bf 25 - 28 -2.434445770589 1.698027488965 0.713600141410 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N2 Shell 9 D 1 bf 29 - 34 -2.434445770589 1.698027488965 0.713600141410 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 10 S 6 bf 35 - 35 -0.339878342311 3.188719282465 0.101991699371 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 11 SP 3 bf 36 - 39 -0.339878342311 3.188719282465 0.101991699371 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 12 SP 1 bf 40 - 43 -0.339878342311 3.188719282465 0.101991699371 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 13 D 1 bf 44 - 49 -0.339878342311 3.188719282465 0.101991699371 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 14 S 6 bf 50 - 50 2.019524708757 2.320313360967 -0.266162801342 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 15 SP 3 bf 51 - 54 2.019524708757 2.320313360967 -0.266162801342 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 16 SP 1 bf 55 - 58 2.019524708757 2.320313360967 -0.266162801342 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 17 D 1 bf 59 - 64 2.019524708757 2.320313360967 -0.266162801342 0.8000000000D+00 0.1000000000D+01 Atom S5 Shell 18 S 6 bf 65 - 65 3.074696498946 -0.856679352599 -0.154688696597 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 S5 Shell 19 SP 6 bf 66 - 69 3.074696498946 -0.856679352599 -0.154688696597 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 S5 Shell 20 SP 3 bf 70 - 73 3.074696498946 -0.856679352599 -0.154688696597 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 S5 Shell 21 SP 1 bf 74 - 77 3.074696498946 -0.856679352599 -0.154688696597 0.1171670000D+00 0.1000000000D+01 0.1000000000D+01 Atom S5 Shell 22 D 1 bf 78 - 83 3.074696498946 -0.856679352599 -0.154688696597 0.6500000000D+00 0.1000000000D+01 Atom C6 Shell 23 S 6 bf 84 - 84 0.202726423482 -2.486956570935 0.896277744008 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 24 SP 3 bf 85 - 88 0.202726423482 -2.486956570935 0.896277744008 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 25 SP 1 bf 89 - 92 0.202726423482 -2.486956570935 0.896277744008 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 26 D 1 bf 93 - 98 0.202726423482 -2.486956570935 0.896277744008 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 27 S 3 bf 99 - 99 3.532163663881 3.637180710824 -0.682350125554 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 28 S 1 bf 100 - 100 3.532163663881 3.637180710824 -0.682350125554 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 29 S 3 bf 101 - 101 0.424192138570 -4.478703636416 0.395766158693 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 30 S 1 bf 102 - 102 0.424192138570 -4.478703636416 0.395766158693 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 31 S 3 bf 103 - 103 -4.125646483017 2.589559471578 0.714610748695 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 32 S 1 bf 104 - 104 -4.125646483017 2.589559471578 0.714610748695 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 33 S 3 bf 105 - 105 -0.694624189884 5.212234659358 0.032130828482 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 34 S 1 bf 106 - 106 -0.694624189884 5.212234659358 0.032130828482 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 35 S 3 bf 107 - 107 -0.030872553645 -2.299382383492 2.935699556506 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 36 S 1 bf 108 - 108 -0.030872553645 -2.299382383492 2.935699556506 0.1612777588D+00 0.1000000000D+01 There are 108 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 108 basis functions, 236 primitive gaussians, 108 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 357.9968371497 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 108 RedAO= T NBF= 108 NBsUse= 108 1.00D-06 NBFU= 108 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -968.406216031 A.U. after 15 cycles Convg = 0.4368D-08 -V/T = 2.0045 S**2 = 0.0000 Range of M.O.s used for correlation: 1 108 NBasis= 108 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 108 NOA= 31 NOB= 31 NVA= 77 NVB= 77 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 36 IRICut= 36 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 36 degrees of freedom in the 1st order CPHF. 33 vectors were produced by pass 0. AX will form 33 AO Fock derivatives at one time. 33 vectors were produced by pass 1. 33 vectors were produced by pass 2. 33 vectors were produced by pass 3. 33 vectors were produced by pass 4. 25 vectors were produced by pass 5. 6 vectors were produced by pass 6. 2 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.51D-15 Conv= 1.00D-12. Inverted reduced A of dimension 198 with in-core refinement. Isotropic polarizability for W= 0.000000 66.77 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -88.90773 -88.88549 -14.37091 -10.24729 -10.22410 Alpha occ. eigenvalues -- -10.20361 -7.96589 -7.94646 -5.93205 -5.92807 Alpha occ. eigenvalues -- -5.91912 -5.91157 -5.90776 -5.90131 -0.93707 Alpha occ. eigenvalues -- -0.80990 -0.77530 -0.67142 -0.64589 -0.55274 Alpha occ. eigenvalues -- -0.51056 -0.46455 -0.45358 -0.42510 -0.39206 Alpha occ. eigenvalues -- -0.37068 -0.35809 -0.32542 -0.27255 -0.23196 Alpha occ. eigenvalues -- -0.18552 Alpha virt. eigenvalues -- -0.01390 0.02272 0.04356 0.07324 0.07731 Alpha virt. eigenvalues -- 0.09860 0.12272 0.13392 0.14207 0.18574 Alpha virt. eigenvalues -- 0.26905 0.31590 0.32802 0.35252 0.35724 Alpha virt. eigenvalues -- 0.38131 0.39964 0.40091 0.41892 0.43823 Alpha virt. eigenvalues -- 0.47991 0.51877 0.53970 0.56562 0.60364 Alpha virt. eigenvalues -- 0.62459 0.63625 0.67892 0.71854 0.77944 Alpha virt. eigenvalues -- 0.80563 0.82492 0.83500 0.85107 0.86078 Alpha virt. eigenvalues -- 0.87632 0.89046 0.89770 0.90655 0.94002 Alpha virt. eigenvalues -- 0.97448 0.98324 1.00415 1.01716 1.03962 Alpha virt. eigenvalues -- 1.06061 1.11996 1.19711 1.27252 1.34613 Alpha virt. eigenvalues -- 1.44340 1.48305 1.51537 1.70259 1.74658 Alpha virt. eigenvalues -- 1.77243 1.79772 1.89847 1.92107 2.09081 Alpha virt. eigenvalues -- 2.12344 2.14710 2.17117 2.21087 2.22716 Alpha virt. eigenvalues -- 2.24992 2.37896 2.50061 2.59271 2.75971 Alpha virt. eigenvalues -- 2.90948 3.78963 3.90211 3.98303 4.14578 Alpha virt. eigenvalues -- 4.20430 4.33926 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -88.90773 -88.88549 -14.37091 -10.24729 -10.22410 1 1 S 1S 0.99611 0.00004 0.00000 0.00000 -0.00001 2 2S 0.01485 0.00000 -0.00001 -0.00002 -0.00006 3 2PX 0.00007 0.00001 -0.00001 -0.00002 0.00000 4 2PY 0.00005 0.00000 -0.00005 0.00002 0.00001 5 2PZ 0.00006 0.00001 -0.00002 0.00000 -0.00001 6 3S -0.02420 0.00008 -0.00018 0.00023 -0.00030 7 3PX -0.00013 -0.00005 0.00003 0.00031 -0.00003 8 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0.00505 88 2PZ 0.00786 0.00214 -0.00099 -0.00185 0.00174 89 3S 0.04649 0.00940 0.00177 -0.04228 0.02195 90 3PX 0.02426 0.01629 0.01247 -0.01975 0.00234 91 3PY 0.02413 -0.00227 0.00310 -0.00655 0.00771 92 3PZ 0.01045 0.00296 0.00368 -0.00397 0.00335 93 4XX -0.00006 0.00152 0.00111 0.00140 -0.00036 94 4YY 0.00042 -0.00028 0.00021 -0.00119 0.00031 95 4ZZ -0.00047 -0.00004 -0.00016 0.00031 -0.00022 96 4XY 0.00125 0.00003 0.00042 -0.00004 0.00010 97 4XZ 0.00085 0.00042 0.00043 0.00002 0.00010 98 4YZ 0.00039 0.00001 0.00010 0.00000 0.00006 99 7 H 1S -0.00001 -0.00122 0.00000 -0.00307 0.00007 100 2S -0.00031 -0.01217 0.00000 -0.00851 -0.00019 101 8 H 1S -0.00027 -0.00071 0.00003 -0.00278 -0.00100 102 2S -0.00238 -0.00848 0.00060 -0.00861 -0.00229 103 9 H 1S 0.00000 0.00000 0.00000 0.00001 -0.00001 104 2S -0.00001 0.00000 0.00000 0.00009 -0.00018 105 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00007 106 2S 0.00016 0.00058 0.00000 -0.00068 0.00071 107 11 H 1S -0.00042 -0.00008 -0.00088 0.00061 -0.00095 108 2S -0.00425 -0.00025 -0.01254 0.00577 -0.00201 76 77 78 79 80 76 4PY 0.04263 77 4PZ 0.00000 0.31379 78 5XX 0.00000 0.00000 0.00599 79 5YY 0.00000 0.00000 -0.00087 0.00788 80 5ZZ 0.00000 0.00000 0.00001 -0.00053 0.00301 81 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 6 C 1S 0.00010 0.00014 -0.00004 0.00000 0.00000 85 2S -0.00077 -0.00117 0.00173 -0.00017 -0.00014 86 2PX 0.00203 0.00291 0.00146 -0.00003 -0.00029 87 2PY -0.00056 -0.00016 0.00266 -0.00030 -0.00002 88 2PZ 0.00034 -0.00373 0.00097 0.00004 0.00003 89 3S -0.00034 -0.00406 0.00562 -0.00084 -0.00115 90 3PX 0.00117 0.00676 0.00196 -0.00041 -0.00053 91 3PY 0.00067 0.00066 0.00356 -0.00109 -0.00027 92 3PZ 0.00066 0.00436 0.00145 -0.00004 -0.00041 93 4XX 0.00071 0.00100 0.00010 -0.00010 0.00000 94 4YY -0.00035 0.00042 -0.00005 0.00002 -0.00002 95 4ZZ -0.00004 -0.00076 -0.00002 -0.00002 0.00001 96 4XY 0.00000 0.00008 0.00007 0.00000 -0.00002 97 4XZ 0.00008 0.00064 0.00004 0.00000 0.00000 98 4YZ 0.00000 0.00014 0.00006 0.00000 0.00000 99 7 H 1S -0.00413 0.00011 0.00000 0.00005 0.00000 100 2S -0.01012 0.00043 0.00015 -0.00013 0.00003 101 8 H 1S -0.00174 0.00037 -0.00003 0.00010 0.00000 102 2S -0.00717 0.00178 -0.00068 0.00134 -0.00015 103 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00005 0.00001 0.00000 0.00000 0.00000 105 10 H 1S 0.00033 0.00000 0.00000 0.00000 0.00000 106 2S 0.00293 0.00002 0.00000 0.00002 0.00000 107 11 H 1S -0.00026 -0.00666 -0.00001 -0.00001 0.00003 108 2S 0.00009 -0.02591 -0.00036 -0.00020 0.00046 81 82 83 84 85 81 5XY 0.00700 82 5XZ 0.00000 0.00257 83 5YZ 0.00000 0.00000 0.00355 84 6 C 1S -0.00004 -0.00002 0.00000 2.05229 85 2S 0.00129 0.00055 0.00013 -0.01265 0.30941 86 2PX 0.00249 0.00111 0.00066 0.00000 0.00000 87 2PY 0.00019 0.00069 0.00001 0.00000 0.00000 88 2PZ 0.00066 0.00012 0.00006 0.00000 0.00000 89 3S 0.00164 0.00074 -0.00003 -0.03789 0.27575 90 3PX 0.00106 0.00042 0.00057 0.00000 0.00000 91 3PY -0.00011 0.00041 0.00000 0.00000 0.00000 92 3PZ 0.00041 0.00030 0.00024 0.00000 0.00000 93 4XX 0.00016 0.00004 -0.00001 -0.00130 -0.00347 94 4YY -0.00001 -0.00002 0.00000 -0.00149 0.00088 95 4ZZ -0.00004 0.00000 0.00000 -0.00150 0.00111 96 4XY 0.00002 0.00007 0.00001 0.00000 0.00000 97 4XZ 0.00006 -0.00001 -0.00001 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 7 H 1S 0.00002 0.00000 0.00001 0.00000 0.00000 100 2S 0.00017 0.00000 0.00004 0.00000 0.00002 101 8 H 1S 0.00003 0.00000 0.00000 -0.00180 0.02976 102 2S -0.00014 -0.00004 -0.00001 -0.00083 0.01281 103 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00004 105 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00001 0.00000 0.00000 0.00000 0.00000 107 11 H 1S -0.00001 0.00004 0.00001 -0.00190 0.03172 108 2S -0.00011 0.00002 0.00009 -0.00081 0.01335 86 87 88 89 90 86 2PX 0.34385 87 2PY 0.00000 0.40849 88 2PZ 0.00000 0.00000 0.41344 89 3S 0.00000 0.00000 0.00000 0.43183 90 3PX 0.11473 0.00000 0.00000 0.00000 0.12863 91 3PY 0.00000 0.11742 0.00000 0.00000 0.00000 92 3PZ 0.00000 0.00000 0.12082 0.00000 0.00000 93 4XX 0.00000 0.00000 0.00000 -0.00044 0.00000 94 4YY 0.00000 0.00000 0.00000 0.00067 0.00000 95 4ZZ 0.00000 0.00000 0.00000 0.00042 0.00000 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 7 H 1S 0.00000 0.00000 0.00000 0.00003 0.00004 100 2S 0.00004 0.00010 0.00001 0.00062 0.00056 101 8 H 1S 0.00129 0.09142 0.00627 0.03257 0.00088 102 2S 0.00086 0.05093 0.00338 -0.00180 0.00114 103 9 H 1S 0.00000 0.00000 0.00000 0.00006 0.00012 104 2S 0.00011 0.00010 0.00000 0.00060 0.00109 105 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 -0.00001 0.00000 -0.00005 -0.00003 107 11 H 1S 0.00130 0.00112 0.09577 0.03807 0.00089 108 2S 0.00053 0.00037 0.05222 -0.00105 0.00026 91 92 93 94 95 91 3PY 0.11007 92 3PZ 0.00000 0.11499 93 4XX 0.00000 0.00000 0.00203 94 4YY 0.00000 0.00000 -0.00015 0.00158 95 4ZZ 0.00000 0.00000 -0.00029 -0.00024 0.00196 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 7 H 1S 0.00004 0.00001 0.00000 0.00000 0.00000 100 2S 0.00087 0.00015 0.00000 -0.00001 0.00000 101 8 H 1S 0.05991 0.00406 -0.00094 0.00627 -0.00092 102 2S 0.05116 0.00288 -0.00229 0.00512 -0.00210 103 9 H 1S 0.00005 0.00000 0.00000 0.00000 0.00000 104 2S 0.00062 0.00002 0.00000 -0.00001 0.00000 105 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00005 0.00000 0.00000 0.00000 0.00000 107 11 H 1S 0.00057 0.06424 -0.00112 -0.00089 0.00726 108 2S 0.00012 0.05228 -0.00354 -0.00207 0.00644 96 97 98 99 100 96 4XY 0.00064 97 4XZ 0.00000 0.00115 98 4YZ 0.00000 0.00000 0.00059 99 7 H 1S 0.00000 0.00000 0.00000 0.21231 100 2S 0.00000 0.00000 0.00000 0.09932 0.11839 101 8 H 1S 0.00017 0.00000 0.00106 0.00000 0.00000 102 2S 0.00003 0.00000 0.00019 0.00000 -0.00006 103 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 -0.00013 105 10 H 1S 0.00000 0.00000 0.00000 -0.00002 -0.00108 106 2S 0.00000 0.00000 0.00000 -0.00102 -0.00455 107 11 H 1S 0.00001 0.00023 0.00007 0.00000 0.00000 108 2S 0.00000 0.00005 0.00000 0.00000 -0.00006 101 102 103 104 105 101 8 H 1S 0.21027 102 2S 0.09576 0.11683 103 9 H 1S 0.00000 0.00000 0.20521 104 2S 0.00000 -0.00006 0.06503 0.05987 105 10 H 1S 0.00000 0.00000 -0.00003 -0.00087 0.21539 106 2S 0.00000 0.00001 -0.00127 -0.00347 0.10773 107 11 H 1S -0.00041 -0.00559 0.00000 0.00001 0.00000 108 2S -0.00483 -0.01198 0.00001 0.00018 0.00000 106 107 108 106 2S 0.14613 107 11 H 1S 0.00000 0.20957 108 2S 0.00000 0.09633 0.13520 Gross orbital populations: 1 1 1 S 1S 1.99863 2 2S 1.98861 3 2PX 1.98945 4 2PY 1.98685 5 2PZ 1.99090 6 3S 1.43069 7 3PX 1.02051 8 3PY 0.76275 9 3PZ 1.14012 10 4S 0.46936 11 4PX 0.33574 12 4PY 0.13626 13 4PZ 0.45888 14 5XX 0.00054 15 5YY 0.01384 16 5ZZ -0.01849 17 5XY 0.01297 18 5XZ 0.01194 19 5YZ 0.02477 20 2 N 1S 1.99171 21 2S 0.77679 22 2PX 0.78858 23 2PY 0.74558 24 2PZ 0.96148 25 3S 0.88826 26 3PX 0.40823 27 3PY 0.39704 28 3PZ 0.69799 29 4XX 0.01529 30 4YY 0.00927 31 4ZZ -0.02263 32 4XY 0.01153 33 4XZ 0.00452 34 4YZ 0.00750 35 3 C 1S 1.99164 36 2S 0.71055 37 2PX 0.71964 38 2PY 0.71739 39 2PZ 0.61869 40 3S 0.39636 41 3PX 0.14983 42 3PY 0.18601 43 3PZ 0.41278 44 4XX 0.00501 45 4YY 0.01290 46 4ZZ -0.02490 47 4XY 0.01517 48 4XZ 0.01262 49 4YZ 0.00305 50 4 C 1S 1.99179 51 2S 0.69246 52 2PX 0.75155 53 2PY 0.65149 54 2PZ 0.65225 55 3S 0.57833 56 3PX 0.28003 57 3PY 0.23597 58 3PZ 0.48936 59 4XX 0.00885 60 4YY 0.00777 61 4ZZ -0.02443 62 4XY 0.01207 63 4XZ 0.00575 64 4YZ 0.00492 65 5 S 1S 1.99863 66 2S 1.98827 67 2PX 1.98866 68 2PY 1.98730 69 2PZ 1.99166 70 3S 1.41556 71 3PX 0.95444 72 3PY 0.83956 73 3PZ 1.21052 74 4S 0.44967 75 4PX 0.25226 76 4PY 0.12872 77 4PZ 0.58566 78 5XX -0.00082 79 5YY 0.01747 80 5ZZ -0.02267 81 5XY 0.02300 82 5XZ 0.00779 83 5YZ 0.01126 84 6 C 1S 1.99200 85 2S 0.68279 86 2PX 0.60456 87 2PY 0.71152 88 2PZ 0.72031 89 3S 0.73110 90 3PX 0.32267 91 3PY 0.37234 92 3PZ 0.39055 93 4XX 0.00197 94 4YY 0.00840 95 4ZZ 0.01005 96 4XY 0.00487 97 4XZ 0.00776 98 4YZ 0.00348 99 7 H 1S 0.52490 100 2S 0.30646 101 8 H 1S 0.52020 102 2S 0.27534 103 9 H 1S 0.50487 104 2S 0.15111 105 10 H 1S 0.52947 106 2S 0.32096 107 11 H 1S 0.51907 108 2S 0.25593 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.593792 0.157294 -0.035833 -0.009778 -0.059743 0.199365 2 N 0.157294 7.033656 0.323967 -0.057389 -0.010693 -0.039805 3 C -0.035833 0.323967 4.727808 0.657237 -0.048670 -0.017199 4 C -0.009778 -0.057389 0.657237 5.160911 0.267089 -0.011590 5 S -0.059743 -0.010693 -0.048670 0.267089 15.548727 0.255696 6 C 0.199365 -0.039805 -0.017199 -0.011590 0.255696 5.465713 7 H -0.000415 0.003521 -0.021383 0.368511 -0.043796 0.002490 8 H -0.019742 0.002547 0.000227 0.001905 -0.036577 0.351478 9 H -0.029899 0.318988 -0.030407 0.004996 -0.000032 0.002808 10 H 0.004743 -0.050782 0.368655 -0.040999 0.004174 -0.000040 11 H -0.045480 -0.000150 0.002350 -0.002740 -0.049222 0.355460 7 8 9 10 11 1 S -0.000415 -0.019742 -0.029899 0.004743 -0.045480 2 N 0.003521 0.002547 0.318988 -0.050782 -0.000150 3 C -0.021383 0.000227 -0.030407 0.368655 0.002350 4 C 0.368511 0.001905 0.004996 -0.040999 -0.002740 5 S -0.043796 -0.036577 -0.000032 0.004174 -0.049222 6 C 0.002490 0.351478 0.002808 -0.000040 0.355460 7 H 0.529350 -0.000061 -0.000133 -0.006667 -0.000057 8 H -0.000061 0.518614 -0.000062 0.000011 -0.022800 9 H -0.000133 -0.000062 0.395154 -0.005645 0.000205 10 H -0.006667 0.000011 -0.005645 0.576980 0.000003 11 H -0.000057 -0.022800 0.000205 0.000003 0.537428 Mulliken atomic charges: 1 1 S 0.245695 2 N -0.681156 3 C 0.073248 4 C -0.338153 5 S 0.173047 6 C -0.564376 7 H 0.168640 8 H 0.204459 9 H 0.344027 10 H 0.149565 11 H 0.225004 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.245695 2 N -0.337129 3 C 0.222813 4 C -0.169513 5 S 0.173047 6 C -0.134912 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S 0.007065 2 N -0.447618 3 C 0.208481 4 C -0.035282 5 S -0.156204 6 C 0.175197 7 H 0.046092 8 H 0.027403 9 H 0.182199 10 H 0.016830 11 H -0.024163 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.007065 2 N -0.265419 3 C 0.225311 4 C 0.010810 5 S -0.156204 6 C 0.178437 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 756.7400 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2399 Y= 0.9460 Z= 0.5846 Tot= 1.6655 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.4067 YY= -41.7394 ZZ= -53.1955 XY= -2.2735 XZ= -0.4796 YZ= -1.3608 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2928 YY= 6.3745 ZZ= -5.0817 XY= -2.2735 XZ= -0.4796 YZ= -1.3608 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.4383 YYY= 2.8301 ZZZ= 3.7754 XYY= -2.7374 XXY= 15.6491 XXZ= -2.2998 XZZ= -1.9394 YZZ= -2.4883 YYZ= -0.0484 XYZ= -2.5770 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -516.8143 YYYY= -350.6347 ZZZZ= -95.0627 XXXY= -15.6301 XXXZ= -6.3209 YYYX= -12.0776 YYYZ= 0.9432 ZZZX= -0.0645 ZZZY= -3.5548 XXYY= -141.7220 XXZZ= -111.1672 YYZZ= -86.4589 XXYZ= 0.7579 YYXZ= -2.1836 ZZXY= -0.2567 N-N= 3.579968371497D+02 E-N=-3.007613922840D+03 KE= 9.640730481544D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -88.90773 120.97899 2 (A)--O -88.88549 120.97869 3 (A)--O -14.37091 21.95906 4 (A)--O -10.24729 15.88524 5 (A)--O -10.22410 15.88100 6 (A)--O -10.20361 15.88178 7 (A)--O -7.96589 18.50221 8 (A)--O -7.94646 18.49978 9 (A)--O -5.93205 17.50140 10 (A)--O -5.92807 17.50994 11 (A)--O -5.91912 17.52844 12 (A)--O -5.91157 17.50088 13 (A)--O -5.90776 17.50758 14 (A)--O -5.90131 17.52632 15 (A)--O -0.93707 1.88135 16 (A)--O -0.80990 1.82976 17 (A)--O -0.77530 1.84403 18 (A)--O -0.67142 2.14015 19 (A)--O -0.64589 1.74330 20 (A)--O -0.55274 1.42185 21 (A)--O -0.51056 1.51374 22 (A)--O -0.46455 1.56602 23 (A)--O -0.45358 1.13788 24 (A)--O -0.42510 1.51072 25 (A)--O -0.39206 1.54347 26 (A)--O -0.37068 1.47452 27 (A)--O -0.35809 1.72499 28 (A)--O -0.32542 1.73850 29 (A)--O -0.27255 1.70082 30 (A)--O -0.23196 1.84961 31 (A)--O -0.18552 1.77452 32 (A)--V -0.01390 1.86628 33 (A)--V 0.02272 1.90420 34 (A)--V 0.04356 1.48680 35 (A)--V 0.07324 1.34907 36 (A)--V 0.07731 1.79526 37 (A)--V 0.09860 1.83639 38 (A)--V 0.12272 1.04512 39 (A)--V 0.13392 1.03686 40 (A)--V 0.14207 1.06213 41 (A)--V 0.18574 1.39732 42 (A)--V 0.26905 1.57510 43 (A)--V 0.31590 1.65453 44 (A)--V 0.32802 1.92982 45 (A)--V 0.35252 2.15960 46 (A)--V 0.35724 2.00837 47 (A)--V 0.38131 2.23930 48 (A)--V 0.39964 2.29752 49 (A)--V 0.40091 2.43576 50 (A)--V 0.41892 2.51989 51 (A)--V 0.43823 2.07219 52 (A)--V 0.47991 2.05692 53 (A)--V 0.51877 1.97014 54 (A)--V 0.53970 1.95736 55 (A)--V 0.56562 2.10365 56 (A)--V 0.60364 2.28117 57 (A)--V 0.62459 1.98746 58 (A)--V 0.63625 2.23069 59 (A)--V 0.67892 2.27781 60 (A)--V 0.71854 2.55629 61 (A)--V 0.77944 2.58667 62 (A)--V 0.80563 2.34865 63 (A)--V 0.82492 2.39783 64 (A)--V 0.83500 2.37852 65 (A)--V 0.85107 2.58802 66 (A)--V 0.86078 2.51904 67 (A)--V 0.87632 2.80708 68 (A)--V 0.89046 2.65177 69 (A)--V 0.89770 2.66455 70 (A)--V 0.90655 2.58079 71 (A)--V 0.94002 2.58850 72 (A)--V 0.97448 2.82809 73 (A)--V 0.98324 2.53302 74 (A)--V 1.00415 2.50825 75 (A)--V 1.01716 2.53687 76 (A)--V 1.03962 2.64462 77 (A)--V 1.06061 2.51512 78 (A)--V 1.11996 2.23730 79 (A)--V 1.19711 2.46443 80 (A)--V 1.27252 2.44461 81 (A)--V 1.34613 2.60173 82 (A)--V 1.44340 2.69483 83 (A)--V 1.48305 2.67013 84 (A)--V 1.51537 2.77825 85 (A)--V 1.70259 2.96383 86 (A)--V 1.74658 3.02983 87 (A)--V 1.77243 3.01344 88 (A)--V 1.79772 3.18139 89 (A)--V 1.89847 3.19580 90 (A)--V 1.92107 3.54039 91 (A)--V 2.09081 3.92687 92 (A)--V 2.12344 3.76527 93 (A)--V 2.14710 3.64826 94 (A)--V 2.17117 3.57049 95 (A)--V 2.21087 3.62855 96 (A)--V 2.22716 3.65433 97 (A)--V 2.24992 3.65448 98 (A)--V 2.37896 4.03958 99 (A)--V 2.50061 3.91559 100 (A)--V 2.59271 4.15058 101 (A)--V 2.75971 4.74749 102 (A)--V 2.90948 4.85500 103 (A)--V 3.78963 10.46839 104 (A)--V 3.90211 12.07035 105 (A)--V 3.98303 12.50100 106 (A)--V 4.14578 10.32121 107 (A)--V 4.20430 10.62764 108 (A)--V 4.33926 10.19416 Total kinetic energy from orbitals= 9.640730481544D+02 Exact polarizability: 84.029 -1.503 75.934 -1.002 -0.240 40.356 Approx polarizability: 144.956 -7.048 119.994 -4.230 1.457 64.039 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000087869 -0.000247800 0.000189689 2 7 -0.000023570 0.000139392 -0.000389306 3 6 0.000172118 0.000124902 0.000501757 4 6 -0.000126818 -0.000162622 -0.000389407 5 16 -0.000018506 0.000032410 0.000186792 6 6 -0.000022293 0.000242692 0.000123278 7 1 0.000012775 0.000022783 0.000008798 8 1 -0.000089718 -0.000015534 -0.000046193 9 1 0.000037508 -0.000054692 -0.000008215 10 1 -0.000099406 -0.000049987 -0.000123044 11 1 0.000070042 -0.000031544 -0.000054148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000501757 RMS 0.000167936 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 S 0.000088( 1) -0.000248( 12) 0.000190( 23) 2 N -0.000024( 2) 0.000139( 13) -0.000389( 24) 3 C 0.000172( 3) 0.000125( 14) 0.000502( 25) 4 C -0.000127( 4) -0.000163( 15) -0.000389( 26) 5 S -0.000019( 5) 0.000032( 16) 0.000187( 27) 6 C -0.000022( 6) 0.000243( 17) 0.000123( 28) 7 H 0.000013( 7) 0.000023( 18) 0.000009( 29) 8 H -0.000090( 8) -0.000016( 19) -0.000046( 30) 9 H 0.000038( 9) -0.000055( 20) -0.000008( 31) 10 H -0.000099( 10) -0.000050( 21) -0.000123( 32) 11 H 0.000070( 11) -0.000032( 22) -0.000054( 33) ------------------------------------------------------------------------ Internal Forces: Max 0.000501757 RMS 0.000167936 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 D2Numr ... symmetry will be used. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 108 basis functions, 236 primitive gaussians, 108 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 357.9968371497 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 108 RedAO= T NBF= 108 NBsUse= 108 1.00D-06 NBFU= 108 The nuclear repulsion energy is now 357.9968371497 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -968.407287877 A.U. after 11 cycles Convg = 0.2801D-08 -V/T = 2.0045 S**2 = 0.0000 Range of M.O.s used for correlation: 1 108 NBasis= 108 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 108 NOA= 31 NOB= 31 NVA= 77 NVB= 77 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 6.30D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 66.71 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.90615 -88.88730 -14.36933 -10.24754 -10.22483 Alpha occ. eigenvalues -- -10.20468 -7.96427 -7.94834 -5.93044 -5.92647 Alpha occ. eigenvalues -- -5.91744 -5.91342 -5.90964 -5.90321 -0.93577 Alpha occ. eigenvalues -- -0.81061 -0.77536 -0.67151 -0.64594 -0.55241 Alpha occ. eigenvalues -- -0.51037 -0.46490 -0.45386 -0.42501 -0.39225 Alpha occ. eigenvalues -- -0.37034 -0.35788 -0.32694 -0.27327 -0.23099 Alpha occ. eigenvalues -- -0.18588 Alpha virt. eigenvalues -- -0.01257 0.02183 0.04368 0.07393 0.07741 Alpha virt. eigenvalues -- 0.09794 0.12238 0.13388 0.14188 0.18521 Alpha virt. eigenvalues -- 0.26868 0.31377 0.32931 0.35332 0.35820 Alpha virt. eigenvalues -- 0.38050 0.39948 0.40042 0.41743 0.43783 Alpha virt. eigenvalues -- 0.48017 0.51845 0.53914 0.56499 0.60395 Alpha virt. eigenvalues -- 0.62465 0.63642 0.67823 0.71868 0.77897 Alpha virt. eigenvalues -- 0.80535 0.82468 0.83464 0.85170 0.85972 Alpha virt. eigenvalues -- 0.87659 0.89128 0.89892 0.90541 0.93971 Alpha virt. eigenvalues -- 0.97515 0.98222 1.00499 1.01607 1.03998 Alpha virt. eigenvalues -- 1.06045 1.11879 1.19701 1.27373 1.34604 Alpha virt. eigenvalues -- 1.44376 1.48322 1.51526 1.70261 1.74639 Alpha virt. eigenvalues -- 1.77166 1.79805 1.89825 1.92082 2.09118 Alpha virt. eigenvalues -- 2.12339 2.14696 2.17113 2.21074 2.22703 Alpha virt. eigenvalues -- 2.24970 2.37959 2.50058 2.59284 2.75947 Alpha virt. eigenvalues -- 2.90930 3.79130 3.90110 3.98385 4.14489 Alpha virt. eigenvalues -- 4.20409 4.33843 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.576017 0.158680 -0.035835 -0.009929 -0.060201 0.200492 2 N 0.158680 7.027676 0.327167 -0.057650 -0.010693 -0.039049 3 C -0.035835 0.327167 4.719551 0.657366 -0.048423 -0.016916 4 C -0.009929 -0.057650 0.657366 5.166833 0.264416 -0.012256 5 S -0.060201 -0.010693 -0.048423 0.264416 15.571224 0.255403 6 C 0.200492 -0.039049 -0.016916 -0.012256 0.255403 5.464510 7 H -0.000412 0.003558 -0.021385 0.367502 -0.044713 0.002496 8 H -0.019675 0.002552 0.000225 0.001888 -0.036763 0.351374 9 H -0.029462 0.319531 -0.029928 0.004967 -0.000039 0.002741 10 H 0.004765 -0.049745 0.369095 -0.042244 0.004240 -0.000043 11 H -0.044505 -0.000162 0.002349 -0.002710 -0.050045 0.355419 7 8 9 10 11 1 S -0.000412 -0.019675 -0.029462 0.004765 -0.044505 2 N 0.003558 0.002552 0.319531 -0.049745 -0.000162 3 C -0.021385 0.000225 -0.029928 0.369095 0.002349 4 C 0.367502 0.001888 0.004967 -0.042244 -0.002710 5 S -0.044713 -0.036763 -0.000039 0.004240 -0.050045 6 C 0.002496 0.351374 0.002741 -0.000043 0.355419 7 H 0.539006 -0.000062 -0.000132 -0.006717 -0.000058 8 H -0.000062 0.519570 -0.000060 0.000011 -0.022640 9 H -0.000132 -0.000060 0.387616 -0.005541 0.000206 10 H -0.006717 0.000011 -0.005541 0.574530 0.000005 11 H -0.000058 -0.022640 0.000206 0.000005 0.536553 Mulliken atomic charges: 1 1 S 0.260063 2 N -0.681867 3 C 0.076733 4 C -0.338184 5 S 0.155594 6 C -0.564169 7 H 0.160918 8 H 0.203580 9 H 0.350102 10 H 0.151643 11 H 0.225587 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.260063 2 N -0.331765 3 C 0.228376 4 C -0.177266 5 S 0.155594 6 C -0.135002 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S 0.025651 2 N -0.457333 3 C 0.221021 4 C -0.043867 5 S -0.172470 6 C 0.175907 7 H 0.039572 8 H 0.026824 9 H 0.189930 10 H 0.018733 11 H -0.023969 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.025651 2 N -0.267403 3 C 0.239754 4 C -0.004295 5 S -0.172470 6 C 0.178762 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 756.7648 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6434 Y= 0.9531 Z= 0.5896 Tot= 1.9891 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.4789 YY= -41.7060 ZZ= -53.1900 XY= -2.3080 XZ= -0.4439 YZ= -1.3215 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3540 YY= 6.4190 ZZ= -5.0650 XY= -2.3080 XZ= -0.4439 YZ= -1.3215 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.8113 YYY= 2.9193 ZZZ= 3.7724 XYY= -3.4726 XXY= 15.5984 XXZ= -2.2947 XZZ= -2.2748 YZZ= -2.4954 YYZ= -0.0145 XYZ= -2.5992 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -517.5295 YYYY= -350.3313 ZZZZ= -95.0298 XXXY= -15.6172 XXXZ= -6.0843 YYYX= -12.5498 YYYZ= 1.0907 ZZZX= 0.0317 ZZZY= -3.4853 XXYY= -141.8624 XXZZ= -111.2109 YYZZ= -86.4207 XXYZ= 0.9393 YYXZ= -2.1153 ZZXY= -0.2142 N-N= 3.579968371497D+02 E-N=-3.007608908230D+03 KE= 9.640709005261D+02 Exact polarizability: 83.978 -1.449 75.816 -1.095 -0.287 40.342 Approx polarizability: 144.754 -6.914 119.614 -4.405 1.367 64.036 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000740758 0.000194379 0.000478478 2 7 0.000933078 0.000220794 -0.001084441 3 6 -0.001158235 -0.000264719 0.000387568 4 6 0.000317648 0.000066087 -0.000146875 5 16 0.000407087 -0.000073849 0.000112992 6 6 -0.000920817 -0.000010647 -0.000119828 7 1 -0.000040427 0.000109504 -0.000029732 8 1 -0.000159512 -0.000055532 0.000036399 9 1 -0.000245037 -0.000000668 0.000255030 10 1 -0.000090630 -0.000162375 0.000139701 11 1 0.000216087 -0.000022973 -0.000029294 ------------------------------------------------------------------- Cartesian Forces: Max 0.001158235 RMS 0.000423457 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of -0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 108 basis functions, 236 primitive gaussians, 108 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 357.9968371497 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 108 RedAO= T NBF= 108 NBsUse= 108 1.00D-06 NBFU= 108 The nuclear repulsion energy is now 357.9968371497 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -968.405444282 A.U. after 11 cycles Convg = 0.2963D-08 -V/T = 2.0045 S**2 = 0.0000 Range of M.O.s used for correlation: 1 108 NBasis= 108 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 108 NOA= 31 NOB= 31 NVA= 77 NVB= 77 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 4.89D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 66.85 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.90934 -88.88373 -14.37253 -10.24707 -10.22337 Alpha occ. eigenvalues -- -10.20256 -7.96754 -7.94463 -5.93368 -5.92970 Alpha occ. eigenvalues -- -5.92084 -5.90977 -5.90592 -5.89944 -0.93841 Alpha occ. eigenvalues -- -0.80924 -0.77525 -0.67137 -0.64584 -0.55312 Alpha occ. eigenvalues -- -0.51078 -0.46423 -0.45331 -0.42520 -0.39200 Alpha occ. eigenvalues -- -0.37107 -0.35824 -0.32390 -0.27184 -0.23298 Alpha occ. eigenvalues -- -0.18511 Alpha virt. eigenvalues -- -0.01536 0.02345 0.04342 0.07175 0.07759 Alpha virt. eigenvalues -- 0.09936 0.12303 0.13400 0.14235 0.18655 Alpha virt. eigenvalues -- 0.26941 0.31757 0.32656 0.35175 0.35595 Alpha virt. eigenvalues -- 0.38210 0.39911 0.40260 0.42060 0.43877 Alpha virt. eigenvalues -- 0.47966 0.51908 0.54026 0.56619 0.60331 Alpha virt. eigenvalues -- 0.62453 0.63611 0.67961 0.71837 0.77984 Alpha virt. eigenvalues -- 0.80588 0.82492 0.83544 0.85039 0.86171 Alpha virt. eigenvalues -- 0.87595 0.88967 0.89668 0.90778 0.94031 Alpha virt. eigenvalues -- 0.97373 0.98425 1.00324 1.01835 1.03934 Alpha virt. eigenvalues -- 1.06077 1.12113 1.19721 1.27126 1.34623 Alpha virt. eigenvalues -- 1.44301 1.48287 1.51546 1.70254 1.74676 Alpha virt. eigenvalues -- 1.77317 1.79739 1.89866 1.92132 2.09042 Alpha virt. eigenvalues -- 2.12348 2.14720 2.17120 2.21098 2.22728 Alpha virt. eigenvalues -- 2.25012 2.37831 2.50062 2.59255 2.75994 Alpha virt. eigenvalues -- 2.90964 3.78794 3.90304 3.98224 4.14665 Alpha virt. eigenvalues -- 4.20450 4.34007 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.612032 0.155749 -0.035853 -0.009638 -0.059300 0.198028 2 N 0.155749 7.039830 0.320768 -0.057131 -0.010701 -0.040557 3 C -0.035853 0.320768 4.736385 0.656844 -0.048881 -0.017498 4 C -0.009638 -0.057131 0.656844 5.155401 0.269646 -0.010903 5 S -0.059300 -0.010701 -0.048881 0.269646 15.526587 0.255793 6 C 0.198028 -0.040557 -0.017498 -0.010903 0.255793 5.467304 7 H -0.000417 0.003485 -0.021380 0.369406 -0.042897 0.002484 8 H -0.019809 0.002543 0.000229 0.001922 -0.036405 0.351590 9 H -0.030315 0.318310 -0.030894 0.005025 -0.000026 0.002878 10 H 0.004720 -0.051828 0.368200 -0.039742 0.004109 -0.000037 11 H -0.046457 -0.000145 0.002351 -0.002774 -0.048412 0.355505 7 8 9 10 11 1 S -0.000417 -0.019809 -0.030315 0.004720 -0.046457 2 N 0.003485 0.002543 0.318310 -0.051828 -0.000145 3 C -0.021380 0.000229 -0.030894 0.368200 0.002351 4 C 0.369406 0.001922 0.005025 -0.039742 -0.002774 5 S -0.042897 -0.036405 -0.000026 0.004109 -0.048412 6 C 0.002484 0.351590 0.002878 -0.000037 0.355505 7 H 0.519889 -0.000060 -0.000134 -0.006617 -0.000056 8 H -0.000060 0.517645 -0.000064 0.000011 -0.022962 9 H -0.000134 -0.000064 0.402871 -0.005750 0.000203 10 H -0.006617 0.000011 -0.005750 0.579434 0.000002 11 H -0.000056 -0.022962 0.000203 0.000002 0.538302 Mulliken atomic charges: 1 1 S 0.231260 2 N -0.680322 3 C 0.069730 4 C -0.338056 5 S 0.190487 6 C -0.564588 7 H 0.176297 8 H 0.205358 9 H 0.337894 10 H 0.147497 11 H 0.224443 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.231260 2 N -0.342428 3 C 0.217227 4 C -0.161759 5 S 0.190487 6 C -0.134787 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S -0.011916 2 N -0.437296 3 C 0.195510 4 C -0.026603 5 S -0.140128 6 C 0.174721 7 H 0.052603 8 H 0.028026 9 H 0.174369 10 H 0.014992 11 H -0.024278 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S -0.011916 2 N -0.262927 3 C 0.210502 4 C 0.026000 5 S -0.140128 6 C 0.178469 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 756.7204 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8361 Y= 0.9386 Z= 0.5800 Tot= 1.3844 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.3397 YY= -41.7741 ZZ= -53.2014 XY= -2.2396 XZ= -0.5155 YZ= -1.4002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2346 YY= 6.3310 ZZ= -5.0964 XY= -2.2396 XZ= -0.5155 YZ= -1.4002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -11.0645 YYY= 2.7395 ZZZ= 3.7795 XYY= -2.0016 XXY= 15.6978 XXZ= -2.3020 XZZ= -1.6037 YZZ= -2.4816 YYZ= -0.0814 XYZ= -2.5542 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -516.1645 YYYY= -350.9463 ZZZZ= -95.0967 XXXY= -15.6438 XXXZ= -6.5571 YYYX= -11.6080 YYYZ= 0.7946 ZZZX= -0.1617 ZZZY= -3.6248 XXYY= -141.5945 XXZZ= -111.1293 YYZZ= -86.4988 XXYZ= 0.5762 YYXZ= -2.2517 ZZXY= -0.3003 N-N= 3.579968371497D+02 E-N=-3.007617695580D+03 KE= 9.640750067369D+02 Exact polarizability: 84.117 -1.551 76.057 -0.906 -0.192 40.372 Approx polarizability: 145.240 -7.159 120.396 -4.045 1.549 64.046 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000395629 -0.000009222 -0.000030963 2 7 -0.001089080 -0.000841510 0.000601620 3 6 0.001322390 0.001334606 -0.000367015 4 6 -0.000379215 -0.000960235 0.000242613 5 16 -0.000404148 0.000448092 -0.000019292 6 6 0.000654746 0.000393150 -0.000153191 7 1 0.000060990 -0.000065709 -0.000015123 8 1 0.000013516 -0.000066876 0.000032090 9 1 0.000332220 -0.000028652 -0.000207960 10 1 -0.000049698 -0.000127261 -0.000061696 11 1 -0.000066092 -0.000076383 -0.000021085 ------------------------------------------------------------------- Cartesian Forces: Max 0.001334606 RMS 0.000503797 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 108 basis functions, 236 primitive gaussians, 108 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 357.9968371497 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 108 RedAO= T NBF= 108 NBsUse= 108 1.00D-06 NBFU= 108 The nuclear repulsion energy is now 357.9968371497 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -968.405648343 A.U. after 10 cycles Convg = 0.9987D-08 -V/T = 2.0045 S**2 = 0.0000 Range of M.O.s used for correlation: 1 108 NBasis= 108 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 108 NOA= 31 NOB= 31 NVA= 77 NVB= 77 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 4.82D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 66.80 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.90685 -88.88518 -14.37205 -10.24532 -10.22669 Alpha occ. eigenvalues -- -10.20584 -7.96501 -7.94613 -5.93123 -5.92715 Alpha occ. eigenvalues -- -5.91820 -5.91123 -5.90743 -5.90097 -0.93829 Alpha occ. eigenvalues -- -0.80952 -0.77619 -0.67216 -0.64568 -0.55421 Alpha occ. eigenvalues -- -0.51196 -0.46536 -0.45273 -0.42589 -0.39155 Alpha occ. eigenvalues -- -0.37155 -0.35848 -0.32556 -0.27282 -0.23144 Alpha occ. eigenvalues -- -0.18629 Alpha virt. eigenvalues -- -0.01336 0.02304 0.04180 0.07049 0.07751 Alpha virt. eigenvalues -- 0.09874 0.12661 0.13401 0.14021 0.18038 Alpha virt. eigenvalues -- 0.26774 0.31525 0.32825 0.35383 0.35909 Alpha virt. eigenvalues -- 0.38222 0.39962 0.40098 0.42031 0.43917 Alpha virt. eigenvalues -- 0.47934 0.51856 0.53881 0.56321 0.60344 Alpha virt. eigenvalues -- 0.62219 0.63481 0.67919 0.71809 0.77874 Alpha virt. eigenvalues -- 0.80614 0.82483 0.83314 0.85087 0.85999 Alpha virt. eigenvalues -- 0.87488 0.88918 0.89811 0.90600 0.94021 Alpha virt. eigenvalues -- 0.97529 0.98314 1.00380 1.01700 1.03971 Alpha virt. eigenvalues -- 1.06117 1.11668 1.19764 1.27033 1.34463 Alpha virt. eigenvalues -- 1.44185 1.48183 1.51390 1.70356 1.74803 Alpha virt. eigenvalues -- 1.77080 1.79629 1.89634 1.91898 2.09088 Alpha virt. eigenvalues -- 2.12430 2.14659 2.16961 2.20988 2.22554 Alpha virt. eigenvalues -- 2.25158 2.37734 2.49851 2.59044 2.75735 Alpha virt. eigenvalues -- 2.90724 3.78868 3.90235 3.98350 4.14364 Alpha virt. eigenvalues -- 4.20589 4.33693 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.585778 0.155693 -0.035595 -0.010272 -0.059285 0.201577 2 N 0.155693 7.035358 0.324269 -0.057303 -0.010397 -0.039279 3 C -0.035595 0.324269 4.732804 0.655778 -0.048071 -0.017635 4 C -0.010272 -0.057303 0.655778 5.162802 0.267373 -0.010906 5 S -0.059285 -0.010397 -0.048071 0.267373 15.540182 0.255638 6 C 0.201577 -0.039279 -0.017635 -0.010906 0.255638 5.462859 7 H -0.000421 0.003584 -0.022843 0.367857 -0.044012 0.002532 8 H -0.019619 0.002478 0.000245 0.001866 -0.035855 0.353294 9 H -0.029942 0.318595 -0.030914 0.005073 -0.000033 0.002854 10 H 0.004820 -0.051817 0.366823 -0.042625 0.004179 -0.000044 11 H -0.044846 -0.000345 0.002417 -0.002865 -0.048876 0.355628 7 8 9 10 11 1 S -0.000421 -0.019619 -0.029942 0.004820 -0.044846 2 N 0.003584 0.002478 0.318595 -0.051817 -0.000345 3 C -0.022843 0.000245 -0.030914 0.366823 0.002417 4 C 0.367857 0.001866 0.005073 -0.042625 -0.002865 5 S -0.044012 -0.035855 -0.000033 0.004179 -0.048876 6 C 0.002532 0.353294 0.002854 -0.000044 0.355628 7 H 0.539198 -0.000061 -0.000137 -0.006905 -0.000060 8 H -0.000061 0.505665 -0.000062 0.000011 -0.021956 9 H -0.000137 -0.000062 0.399872 -0.005816 0.000204 10 H -0.006905 0.000011 -0.005816 0.593213 0.000004 11 H -0.000060 -0.021956 0.000204 0.000004 0.534274 Mulliken atomic charges: 1 1 S 0.252112 2 N -0.680835 3 C 0.072721 4 C -0.336778 5 S 0.179156 6 C -0.566519 7 H 0.161268 8 H 0.213993 9 H 0.340306 10 H 0.138155 11 H 0.226421 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.252112 2 N -0.340529 3 C 0.210876 4 C -0.175510 5 S 0.179156 6 C -0.126104 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S 0.017400 2 N -0.453066 3 C 0.209475 4 C -0.032462 5 S -0.153373 6 C 0.172695 7 H 0.040063 8 H 0.036431 9 H 0.178176 10 H 0.006443 11 H -0.021781 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.017400 2 N -0.274891 3 C 0.215919 4 C 0.007601 5 S -0.153373 6 C 0.187345 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 756.8042 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2324 Y= 0.5811 Z= 0.5859 Tot= 1.4831 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.3952 YY= -41.8679 ZZ= -53.1648 XY= -2.2801 XZ= -0.4438 YZ= -1.3646 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2526 YY= 6.2747 ZZ= -5.0221 XY= -2.2801 XZ= -0.4438 YZ= -1.3646 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.4456 YYY= 0.5910 ZZZ= 3.7870 XYY= -2.7064 XXY= 14.9196 XXZ= -2.3057 XZZ= -1.9378 YZZ= -2.7378 YYZ= -0.0238 XYZ= -2.5550 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -516.7764 YYYY= -352.5840 ZZZZ= -94.9048 XXXY= -15.8025 XXXZ= -6.1343 YYYX= -12.0651 YYYZ= 0.8901 ZZZX= -0.0103 ZZZY= -3.5864 XXYY= -141.8871 XXZZ= -111.0968 YYZZ= -86.4497 XXYZ= 0.8309 YYXZ= -2.0194 ZZXY= -0.2402 N-N= 3.579968371497D+02 E-N=-3.007604879758D+03 KE= 9.640757369286D+02 Exact polarizability: 84.088 -1.624 75.995 -1.050 -0.290 40.313 Approx polarizability: 145.143 -7.443 120.102 -4.331 1.365 63.974 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000389622 -0.000367179 0.000209343 2 7 -0.000061420 0.000343849 -0.000173140 3 6 -0.000224771 0.000574398 0.000136697 4 6 0.000117447 -0.001059235 0.000127201 5 16 0.000106834 0.000573462 0.000009412 6 6 -0.000423990 0.000078482 -0.000236505 7 1 0.000039741 0.000100016 -0.000086261 8 1 -0.000055596 0.000018949 0.000067220 9 1 0.000144952 -0.000182020 0.000006265 10 1 -0.000155201 0.000080148 0.000038459 11 1 0.000122382 -0.000160870 -0.000098691 ------------------------------------------------------------------- Cartesian Forces: Max 0.001059235 RMS 0.000290220 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 -0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 108 basis functions, 236 primitive gaussians, 108 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 357.9968371497 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 108 RedAO= T NBF= 108 NBsUse= 108 1.00D-06 NBFU= 108 The nuclear repulsion energy is now 357.9968371497 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -968.407054885 A.U. after 10 cycles Convg = 0.9682D-08 -V/T = 2.0045 S**2 = 0.0000 Range of M.O.s used for correlation: 1 108 NBasis= 108 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 108 NOA= 31 NOB= 31 NVA= 77 NVB= 77 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 6.29D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 66.76 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.90862 -88.88585 -14.36980 -10.24929 -10.22152 Alpha occ. eigenvalues -- -10.20141 -7.96679 -7.94683 -5.93288 -5.92901 Alpha occ. eigenvalues -- -5.92006 -5.91196 -5.90812 -5.90168 -0.93589 Alpha occ. eigenvalues -- -0.81036 -0.77442 -0.67068 -0.64615 -0.55130 Alpha occ. eigenvalues -- -0.50927 -0.46388 -0.45437 -0.42431 -0.39252 Alpha occ. eigenvalues -- -0.36987 -0.35764 -0.32528 -0.27233 -0.23249 Alpha occ. eigenvalues -- -0.18473 Alpha virt. eigenvalues -- -0.01451 0.02228 0.04528 0.07452 0.07814 Alpha virt. eigenvalues -- 0.09832 0.11910 0.13230 0.14561 0.19120 Alpha virt. eigenvalues -- 0.27032 0.31642 0.32778 0.35116 0.35542 Alpha virt. eigenvalues -- 0.38040 0.39951 0.40099 0.41764 0.43728 Alpha virt. eigenvalues -- 0.48049 0.51852 0.54100 0.56798 0.60366 Alpha virt. eigenvalues -- 0.62705 0.63771 0.67872 0.71898 0.78002 Alpha virt. eigenvalues -- 0.80508 0.82482 0.83663 0.85097 0.86130 Alpha virt. eigenvalues -- 0.87839 0.89150 0.89750 0.90744 0.93984 Alpha virt. eigenvalues -- 0.97362 0.98343 1.00447 1.01728 1.03959 Alpha virt. eigenvalues -- 1.06004 1.12324 1.19659 1.27470 1.34763 Alpha virt. eigenvalues -- 1.44492 1.48422 1.51687 1.70155 1.74507 Alpha virt. eigenvalues -- 1.77409 1.79918 1.90058 1.92315 2.09064 Alpha virt. eigenvalues -- 2.12253 2.14761 2.17275 2.21177 2.22878 Alpha virt. eigenvalues -- 2.24836 2.38056 2.50269 2.59496 2.76205 Alpha virt. eigenvalues -- 2.91170 3.79055 3.90184 3.98255 4.14789 Alpha virt. eigenvalues -- 4.20271 4.34158 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.602090 0.158803 -0.036079 -0.009288 -0.060208 0.197013 2 N 0.158803 7.032075 0.323621 -0.057477 -0.010990 -0.040341 3 C -0.036079 0.323621 4.723240 0.658618 -0.049289 -0.016767 4 C -0.009288 -0.057477 0.658618 5.159312 0.266709 -0.012272 5 S -0.060208 -0.010990 -0.049289 0.266709 15.557364 0.255723 6 C 0.197013 -0.040341 -0.016767 -0.012272 0.255723 5.468964 7 H -0.000408 0.003460 -0.019962 0.369057 -0.043579 0.002448 8 H -0.019844 0.002619 0.000209 0.001943 -0.037308 0.349399 9 H -0.029858 0.319340 -0.029905 0.004922 -0.000032 0.002763 10 H 0.004668 -0.049756 0.370178 -0.039427 0.004168 -0.000036 11 H -0.046127 0.000051 0.002284 -0.002615 -0.049569 0.355279 7 8 9 10 11 1 S -0.000408 -0.019844 -0.029858 0.004668 -0.046127 2 N 0.003460 0.002619 0.319340 -0.049756 0.000051 3 C -0.019962 0.000209 -0.029905 0.370178 0.002284 4 C 0.369057 0.001943 0.004922 -0.039427 -0.002615 5 S -0.043579 -0.037308 -0.000032 0.004168 -0.049569 6 C 0.002448 0.349399 0.002763 -0.000036 0.355279 7 H 0.519697 -0.000061 -0.000129 -0.006439 -0.000055 8 H -0.000061 0.531920 -0.000062 0.000011 -0.023655 9 H -0.000129 -0.000062 0.390495 -0.005479 0.000206 10 H -0.006439 0.000011 -0.005479 0.561290 0.000003 11 H -0.000055 -0.023655 0.000206 0.000003 0.540599 Mulliken atomic charges: 1 1 S 0.239237 2 N -0.681406 3 C 0.073853 4 C -0.339484 5 S 0.167011 6 C -0.562173 7 H 0.175972 8 H 0.194831 9 H 0.347741 10 H 0.160819 11 H 0.223599 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.239237 2 N -0.333665 3 C 0.234672 4 C -0.163512 5 S 0.167011 6 C -0.143742 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S -0.003458 2 N -0.441877 3 C 0.207275 4 C -0.037905 5 S -0.159018 6 C 0.177771 7 H 0.052119 8 H 0.018283 9 H 0.186218 10 H 0.027101 11 H -0.026507 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S -0.003458 2 N -0.255659 3 C 0.234375 4 C 0.014214 5 S -0.159018 6 C 0.169547 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 756.6808 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2468 Y= 1.3106 Z= 0.5836 Tot= 1.9007 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.4182 YY= -41.6174 ZZ= -53.2263 XY= -2.2671 XZ= -0.5157 YZ= -1.3571 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3309 YY= 6.4699 ZZ= -5.1390 XY= -2.2671 XZ= -0.5157 YZ= -1.3571 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.4285 YYY= 5.0632 ZZZ= 3.7642 XYY= -2.7676 XXY= 16.3774 XXZ= -2.2932 XZZ= -1.9403 YZZ= -2.2392 YYZ= -0.0721 XYZ= -2.5983 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -516.8569 YYYY= -348.7732 ZZZZ= -95.2209 XXXY= -15.4605 XXXZ= -6.5074 YYYX= -12.0859 YYYZ= 0.9963 ZZZX= -0.1193 ZZZY= -3.5235 XXYY= -141.5675 XXZZ= -111.2375 YYZZ= -86.4728 XXYZ= 0.6853 YYXZ= -2.3486 ZZXY= -0.2741 N-N= 3.579968371497D+02 E-N=-3.007622037668D+03 KE= 9.640703058544D+02 Exact polarizability: 83.986 -1.383 75.892 -0.954 -0.188 40.400 Approx polarizability: 144.795 -6.650 119.940 -4.127 1.555 64.107 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000707 0.000548408 0.000239068 2 7 -0.000124726 -0.000968759 -0.000304512 3 6 0.000433008 0.000486650 -0.000125307 4 6 -0.000206622 0.000178510 -0.000034822 5 16 -0.000154352 -0.000217061 0.000091198 6 6 0.000162229 0.000320970 -0.000041534 7 1 -0.000026402 -0.000048334 0.000041289 8 1 -0.000088916 -0.000179607 0.000000922 9 1 -0.000037183 0.000149857 0.000043039 10 1 0.000014369 -0.000326441 0.000039442 11 1 0.000029302 0.000055808 0.000051217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000968759 RMS 0.000264937 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 108 basis functions, 236 primitive gaussians, 108 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 357.9968371497 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 108 RedAO= T NBF= 108 NBsUse= 108 1.00D-06 NBFU= 108 The nuclear repulsion energy is now 357.9968371497 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -968.405853484 A.U. after 10 cycles Convg = 0.5827D-08 -V/T = 2.0045 S**2 = 0.0000 Range of M.O.s used for correlation: 1 108 NBasis= 108 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 108 NOA= 31 NOB= 31 NVA= 77 NVB= 77 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 4.95D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 66.74 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.90749 -88.88548 -14.37113 -10.24802 -10.22403 Alpha occ. eigenvalues -- -10.20347 -7.96561 -7.94644 -5.93178 -5.92780 Alpha occ. eigenvalues -- -5.91881 -5.91156 -5.90773 -5.90128 -0.93722 Alpha occ. eigenvalues -- -0.81016 -0.77530 -0.67142 -0.64624 -0.55298 Alpha occ. eigenvalues -- -0.51071 -0.46463 -0.45428 -0.42522 -0.39222 Alpha occ. eigenvalues -- -0.37089 -0.35786 -0.32528 -0.27270 -0.23164 Alpha occ. eigenvalues -- -0.18553 Alpha virt. eigenvalues -- -0.01348 0.02287 0.04366 0.07310 0.07736 Alpha virt. eigenvalues -- 0.09854 0.12231 0.13124 0.14195 0.18600 Alpha virt. eigenvalues -- 0.26942 0.31604 0.32918 0.35343 0.35636 Alpha virt. eigenvalues -- 0.38130 0.40015 0.40120 0.41883 0.43985 Alpha virt. eigenvalues -- 0.47972 0.51840 0.53954 0.56539 0.60364 Alpha virt. eigenvalues -- 0.62429 0.63639 0.67876 0.71835 0.77930 Alpha virt. eigenvalues -- 0.80498 0.82490 0.83491 0.85016 0.86031 Alpha virt. eigenvalues -- 0.87559 0.89000 0.89745 0.90662 0.93994 Alpha virt. eigenvalues -- 0.97439 0.98317 1.00412 1.01724 1.03925 Alpha virt. eigenvalues -- 1.06050 1.12014 1.19683 1.27252 1.34594 Alpha virt. eigenvalues -- 1.44338 1.48274 1.51496 1.70204 1.74600 Alpha virt. eigenvalues -- 1.77240 1.79755 1.89839 1.92103 2.09041 Alpha virt. eigenvalues -- 2.12291 2.14680 2.17101 2.21059 2.22705 Alpha virt. eigenvalues -- 2.24916 2.37872 2.50054 2.59257 2.75969 Alpha virt. eigenvalues -- 2.90945 3.78933 3.90206 3.98324 4.14584 Alpha virt. eigenvalues -- 4.20369 4.33933 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.585640 0.156582 -0.035262 -0.009706 -0.058426 0.199382 2 N 0.156582 7.039204 0.322566 -0.057482 -0.010634 -0.039589 3 C -0.035262 0.322566 4.728457 0.657598 -0.048615 -0.017321 4 C -0.009706 -0.057482 0.657598 5.159925 0.267215 -0.011442 5 S -0.058426 -0.010634 -0.048615 0.267215 15.546746 0.254727 6 C 0.199382 -0.039589 -0.017321 -0.011442 0.254727 5.468005 7 H -0.000396 0.003514 -0.021201 0.368779 -0.043727 0.002486 8 H -0.019727 0.002550 0.000221 0.001898 -0.036397 0.352063 9 H -0.030113 0.319091 -0.030523 0.004988 -0.000031 0.002824 10 H 0.004698 -0.050959 0.368634 -0.040686 0.004179 -0.000035 11 H -0.046288 -0.000022 0.002423 -0.002725 -0.050527 0.353626 7 8 9 10 11 1 S -0.000396 -0.019727 -0.030113 0.004698 -0.046288 2 N 0.003514 0.002550 0.319091 -0.050959 -0.000022 3 C -0.021201 0.000221 -0.030523 0.368634 0.002423 4 C 0.368779 0.001898 0.004988 -0.040686 -0.002725 5 S -0.043727 -0.036397 -0.000031 0.004179 -0.050527 6 C 0.002486 0.352063 0.002824 -0.000035 0.353626 7 H 0.526857 -0.000060 -0.000133 -0.006655 -0.000058 8 H -0.000060 0.517219 -0.000062 0.000011 -0.023506 9 H -0.000133 -0.000062 0.395936 -0.005621 0.000209 10 H -0.006655 0.000011 -0.005621 0.576829 0.000004 11 H -0.000058 -0.023506 0.000209 0.000004 0.550504 Mulliken atomic charges: 1 1 S 0.253615 2 N -0.684820 3 C 0.073024 4 C -0.338363 5 S 0.175489 6 C -0.564726 7 H 0.170595 8 H 0.205791 9 H 0.343435 10 H 0.149599 11 H 0.216361 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.253615 2 N -0.341386 3 C 0.222623 4 C -0.167768 5 S 0.175489 6 C -0.142574 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S 0.015000 2 N -0.451106 3 C 0.207635 4 C -0.034617 5 S -0.154224 6 C 0.175512 7 H 0.047743 8 H 0.028001 9 H 0.181382 10 H 0.016874 11 H -0.032200 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.015000 2 N -0.269724 3 C 0.224509 4 C 0.013127 5 S -0.154224 6 C 0.171313 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 756.7250 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2351 Y= 0.9472 Z= 0.3907 Tot= 1.6047 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.3489 YY= -41.7447 ZZ= -53.2277 XY= -2.2225 XZ= -0.4764 YZ= -1.3136 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2418 YY= 6.3624 ZZ= -5.1206 XY= -2.2225 XZ= -0.4764 YZ= -1.3136 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.4264 YYY= 2.8379 ZZZ= 3.3123 XYY= -2.6930 XXY= 15.6121 XXZ= -2.6907 XZZ= -1.9535 YZZ= -2.4333 YYZ= -0.3563 XYZ= -2.5978 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -516.3416 YYYY= -350.5463 ZZZZ= -95.2899 XXXY= -15.3760 XXXZ= -6.3333 YYYX= -11.8833 YYYZ= 0.9865 ZZZX= -0.0402 ZZZY= -3.3040 XXYY= -141.6153 XXZZ= -111.0653 YYZZ= -86.5699 XXYZ= 0.8448 YYXZ= -2.1645 ZZXY= -0.1827 N-N= 3.579968371497D+02 E-N=-3.007611872505D+03 KE= 9.640742851704D+02 Exact polarizability: 83.939 -1.552 75.882 -1.017 -0.284 40.396 Approx polarizability: 144.748 -7.141 119.895 -4.247 1.416 64.087 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000052465 -0.000142811 0.000073618 2 7 -0.000149457 -0.000489203 0.000627509 3 6 0.000367495 0.000755217 0.000022132 4 6 -0.000095046 -0.000367000 0.000514174 5 16 0.000100269 0.000173594 0.000133798 6 6 -0.000220390 0.000373347 -0.000235075 7 1 -0.000044509 -0.000040230 -0.000306948 8 1 -0.000083980 -0.000043671 -0.000132443 9 1 0.000074883 0.000023799 -0.000553164 10 1 -0.000081585 -0.000158327 -0.000238494 11 1 0.000079855 -0.000084714 0.000094893 ------------------------------------------------------------------- Cartesian Forces: Max 0.000755217 RMS 0.000283214 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 -0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 108 basis functions, 236 primitive gaussians, 108 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 357.9968371497 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 108 RedAO= T NBF= 108 NBsUse= 108 1.00D-06 NBFU= 108 The nuclear repulsion energy is now 357.9968371497 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -968.406722695 A.U. after 10 cycles Convg = 0.5836D-08 -V/T = 2.0045 S**2 = 0.0000 Range of M.O.s used for correlation: 1 108 NBasis= 108 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 108 NOA= 31 NOB= 31 NVA= 77 NVB= 77 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 5.04D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 66.81 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.90799 -88.88552 -14.37071 -10.24658 -10.22417 Alpha occ. eigenvalues -- -10.20377 -7.96619 -7.94650 -5.93233 -5.92836 Alpha occ. eigenvalues -- -5.91945 -5.91160 -5.90779 -5.90135 -0.93694 Alpha occ. eigenvalues -- -0.80966 -0.77531 -0.67143 -0.64555 -0.55251 Alpha occ. eigenvalues -- -0.51042 -0.46450 -0.45288 -0.42499 -0.39191 Alpha occ. eigenvalues -- -0.37049 -0.35832 -0.32558 -0.27242 -0.23228 Alpha occ. eigenvalues -- -0.18552 Alpha virt. eigenvalues -- -0.01434 0.02254 0.04344 0.07335 0.07725 Alpha virt. eigenvalues -- 0.09858 0.12304 0.13631 0.14261 0.18549 Alpha virt. eigenvalues -- 0.26866 0.31571 0.32681 0.35160 0.35811 Alpha virt. eigenvalues -- 0.38134 0.39908 0.40073 0.41904 0.43661 Alpha virt. eigenvalues -- 0.48011 0.51911 0.53987 0.56582 0.60362 Alpha virt. eigenvalues -- 0.62487 0.63616 0.67906 0.71873 0.77956 Alpha virt. eigenvalues -- 0.80629 0.82494 0.83509 0.85187 0.86120 Alpha virt. eigenvalues -- 0.87716 0.89091 0.89795 0.90648 0.94010 Alpha virt. eigenvalues -- 0.97454 0.98332 1.00419 1.01707 1.04000 Alpha virt. eigenvalues -- 1.06071 1.11979 1.19740 1.27251 1.34631 Alpha virt. eigenvalues -- 1.44341 1.48335 1.51578 1.70312 1.74716 Alpha virt. eigenvalues -- 1.77244 1.79789 1.89855 1.92111 2.09120 Alpha virt. eigenvalues -- 2.12397 2.14739 2.17132 2.21114 2.22726 Alpha virt. eigenvalues -- 2.25068 2.37919 2.50067 2.59283 2.75972 Alpha virt. eigenvalues -- 2.90950 3.78992 3.90214 3.98281 4.14571 Alpha virt. eigenvalues -- 4.20490 4.33918 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.602157 0.157927 -0.036399 -0.009857 -0.061066 0.199259 2 N 0.157927 7.028207 0.325315 -0.057289 -0.010757 -0.040009 3 C -0.036399 0.325315 4.727257 0.656848 -0.048737 -0.017079 4 C -0.009857 -0.057289 0.656848 5.162025 0.266838 -0.011712 5 S -0.061066 -0.010757 -0.048737 0.266838 15.550981 0.256576 6 C 0.199259 -0.040009 -0.017079 -0.011712 0.256576 5.463714 7 H -0.000434 0.003529 -0.021564 0.368233 -0.043874 0.002494 8 H -0.019759 0.002545 0.000234 0.001911 -0.036755 0.350896 9 H -0.029687 0.318887 -0.030291 0.005004 -0.000034 0.002792 10 H 0.004788 -0.050605 0.368674 -0.041312 0.004170 -0.000045 11 H -0.044688 -0.000274 0.002279 -0.002753 -0.047940 0.357081 7 8 9 10 11 1 S -0.000434 -0.019759 -0.029687 0.004788 -0.044688 2 N 0.003529 0.002545 0.318887 -0.050605 -0.000274 3 C -0.021564 0.000234 -0.030291 0.368674 0.002279 4 C 0.368233 0.001911 0.005004 -0.041312 -0.002753 5 S -0.043874 -0.036755 -0.000034 0.004170 -0.047940 6 C 0.002494 0.350896 0.002792 -0.000045 0.357081 7 H 0.531855 -0.000061 -0.000133 -0.006679 -0.000056 8 H -0.000061 0.520003 -0.000062 0.000011 -0.022102 9 H -0.000133 -0.000062 0.394366 -0.005668 0.000201 10 H -0.006679 0.000011 -0.005668 0.577124 0.000003 11 H -0.000056 -0.022102 0.000201 0.000003 0.524682 Mulliken atomic charges: 1 1 S 0.237758 2 N -0.677477 3 C 0.073463 4 C -0.337935 5 S 0.170599 6 C -0.563968 7 H 0.166689 8 H 0.203139 9 H 0.344626 10 H 0.149539 11 H 0.233568 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.237758 2 N -0.332851 3 C 0.223002 4 C -0.171246 5 S 0.170599 6 C -0.127262 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S -0.000871 2 N -0.444124 3 C 0.209226 4 C -0.035918 5 S -0.158190 6 C 0.174952 7 H 0.044462 8 H 0.026832 9 H 0.183032 10 H 0.016823 11 H -0.016224 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S -0.000871 2 N -0.261092 3 C 0.226049 4 C 0.008543 5 S -0.158190 6 C 0.185561 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 756.7564 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2447 Y= 0.9449 Z= 0.7783 Tot= 1.7458 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.4646 YY= -41.7339 ZZ= -53.1651 XY= -2.3247 XZ= -0.4830 YZ= -1.4076 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3434 YY= 6.3873 ZZ= -5.0439 XY= -2.3247 XZ= -0.4830 YZ= -1.4076 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.4496 YYY= 2.8232 ZZZ= 4.2366 XYY= -2.7815 XXY= 15.6866 XXZ= -1.9086 XZZ= -1.9252 YZZ= -2.5419 YYZ= 0.2592 XYZ= -2.5561 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -517.2906 YYYY= -350.7221 ZZZZ= -94.8459 XXXY= -15.8851 XXXZ= -6.3099 YYYX= -12.2729 YYYZ= 0.9006 ZZZX= -0.0893 ZZZY= -3.8030 XXYY= -141.8292 XXZZ= -111.2716 YYZZ= -86.3508 XXYZ= 0.6709 YYXZ= -2.2032 ZZXY= -0.3310 N-N= 3.579968371497D+02 E-N=-3.007615359759D+03 KE= 9.640716791919D+02 Exact polarizability: 84.128 -1.456 75.984 -0.987 -0.197 40.318 Approx polarizability: 145.168 -6.954 120.095 -4.212 1.498 63.996 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000343470 0.000352996 0.000373747 2 7 -0.000045934 -0.000147239 -0.001111701 3 6 -0.000150337 0.000315053 -0.000007843 4 6 -0.000000392 -0.000507697 -0.000426430 5 16 -0.000150246 0.000190527 -0.000035936 6 6 -0.000036181 0.000014249 -0.000066071 7 1 0.000047056 0.000077180 0.000262654 8 1 -0.000062954 -0.000079883 0.000203739 9 1 0.000041272 -0.000065076 0.000603400 10 1 -0.000054572 -0.000132384 0.000318033 11 1 0.000068818 -0.000017725 -0.000113590 ------------------------------------------------------------------- Cartesian Forces: Max 0.001111701 RMS 0.000296859 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 2 J= 1 Difference= 8.0898519475D-04 Isotropic polarizability= 66.78 Bohr**3. 1 2 3 1 0.840377D+02 2 -0.150302D+01 0.759361D+02 3 -0.100109D+01 -0.239987D+00 0.403568D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 2.1831812914D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 10 D= 1.3465474671D-03 Max difference in off-diagonal hyperpolarizabilities= 3.3401762167D-02 YXX Final packed hyperpolarizability: K= 1 block: 1 1 -0.368444D+02 K= 2 block: 1 2 1 0.269771D+02 2 -0.638383D+02 0.272350D+02 K= 3 block: 1 2 3 1 -0.500712D+02 2 -0.253199D+02 -0.269457D+02 3 -0.793025D+01 -0.229860D+02 0.206686D+02 Full mass-weighted force constant matrix: Low frequencies --- -3.6938 -0.0046 -0.0027 -0.0023 6.8104 15.0919 Low frequencies --- 123.0410 253.2732 288.3023 Diagonal vibrational polarizability: 11.9702779 2.0528800 41.4222544 Diagonal vibrational hyperpolarizability: 64.9742101 -36.5081500 -48.8843773 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 123.0382 253.2730 288.3010 Red. masses -- 3.1775 3.6362 1.8388 Frc consts -- 0.0283 0.1374 0.0900 IR Inten -- 5.7245 1.4418 94.1650 Raman Activ -- 1.2146 3.6238 5.9114 Depolar (P) -- 0.6061 0.6233 0.3877 Depolar (U) -- 0.7548 0.7680 0.5587 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.04 -0.02 -0.12 -0.05 0.13 -0.02 0.00 -0.01 2 7 0.08 -0.04 0.20 -0.01 0.08 -0.17 -0.10 0.06 0.16 3 6 -0.02 0.01 -0.10 0.04 0.03 -0.09 -0.01 -0.06 -0.02 4 6 -0.05 -0.01 -0.18 0.08 0.05 0.13 -0.01 -0.05 0.00 5 16 0.01 0.03 0.13 0.06 0.04 0.03 0.07 -0.01 -0.01 6 6 -0.03 -0.11 -0.14 0.03 -0.11 -0.20 0.00 0.07 -0.04 7 1 -0.09 -0.06 -0.51 0.12 0.06 0.29 -0.04 0.00 0.02 8 1 0.00 -0.05 -0.40 0.02 -0.01 -0.59 -0.05 0.05 0.01 9 1 0.07 -0.06 0.29 0.01 0.10 -0.24 -0.06 0.18 -0.93 10 1 -0.08 -0.01 -0.37 0.05 0.03 -0.10 0.03 -0.05 -0.10 11 1 -0.05 -0.39 -0.12 0.16 -0.52 -0.15 0.01 0.11 -0.04 4 5 6 A A A Frequencies -- 356.8413 373.8974 482.8054 Red. masses -- 5.0552 4.9798 3.0649 Frc consts -- 0.3793 0.4102 0.4209 IR Inten -- 1.6127 36.0065 1.4119 Raman Activ -- 9.2614 4.7340 3.2482 Depolar (P) -- 0.5501 0.6609 0.7492 Depolar (U) -- 0.7098 0.7959 0.8566 Atom AN X Y Z X Y Z X Y Z 1 16 0.23 0.09 0.07 -0.07 0.12 0.02 0.01 0.05 0.00 2 7 -0.15 0.14 -0.07 -0.18 0.00 -0.15 0.00 -0.03 0.08 3 6 -0.11 0.09 -0.01 -0.12 -0.10 0.08 -0.10 -0.02 -0.23 4 6 -0.17 -0.06 0.00 -0.13 -0.14 -0.10 0.00 -0.01 0.31 5 16 -0.08 -0.08 -0.02 0.22 -0.06 0.03 0.02 -0.03 -0.05 6 6 0.07 -0.19 0.01 0.07 0.07 -0.04 0.02 0.02 0.01 7 1 -0.11 -0.10 0.07 -0.23 -0.01 -0.06 -0.07 -0.02 0.00 8 1 -0.08 -0.11 -0.40 -0.07 0.04 0.03 -0.01 -0.01 0.11 9 1 -0.21 0.03 -0.38 -0.18 -0.05 0.78 -0.03 -0.10 0.42 10 1 -0.01 0.11 0.04 0.01 -0.08 0.21 -0.15 -0.05 -0.76 11 1 0.19 -0.58 0.06 0.08 0.15 -0.05 0.03 0.13 0.00 7 8 9 A A A Frequencies -- 637.8730 663.0466 675.3382 Red. masses -- 6.5911 2.1218 5.7043 Frc consts -- 1.5801 0.5496 1.5328 IR Inten -- 1.4015 20.3929 13.3874 Raman Activ -- 23.5940 0.4514 3.3148 Depolar (P) -- 0.0826 0.4990 0.5744 Depolar (U) -- 0.1526 0.6658 0.7297 Atom AN X Y Z X Y Z X Y Z 1 16 -0.10 -0.09 -0.09 0.00 -0.05 -0.01 -0.12 0.11 -0.08 2 7 0.01 0.19 0.06 -0.03 0.10 -0.04 0.00 0.00 0.02 3 6 -0.06 0.36 0.08 0.05 0.02 0.14 0.05 -0.15 -0.05 4 6 -0.09 0.19 0.02 0.00 -0.10 0.06 0.01 -0.17 0.00 5 16 0.14 -0.09 -0.03 -0.06 0.00 0.02 -0.05 0.12 -0.01 6 6 0.03 -0.29 0.16 0.13 0.09 -0.07 0.33 -0.24 0.24 7 1 -0.06 0.06 -0.34 -0.11 -0.23 -0.73 0.06 -0.16 0.21 8 1 0.03 -0.35 0.41 0.17 0.08 -0.03 0.50 -0.19 0.13 9 1 -0.05 0.08 0.07 -0.02 0.11 0.11 0.06 0.12 -0.22 10 1 -0.11 0.35 -0.15 0.10 0.01 -0.48 0.19 -0.12 0.07 11 1 -0.03 0.03 0.12 0.10 0.08 -0.07 0.19 -0.27 0.23 10 11 12 A A A Frequencies -- 695.2184 767.6487 823.3731 Red. masses -- 2.9848 3.4590 2.0249 Frc consts -- 0.8500 1.2010 0.8088 IR Inten -- 20.1170 18.6471 2.6593 Raman Activ -- 6.6790 3.8459 4.9831 Depolar (P) -- 0.7325 0.5390 0.1259 Depolar (U) -- 0.8456 0.7005 0.2237 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 0.03 0.01 -0.04 0.09 0.01 0.00 0.05 0.05 2 7 -0.04 -0.04 -0.07 -0.02 -0.16 -0.06 0.12 -0.09 -0.07 3 6 0.05 -0.11 0.11 -0.04 -0.05 0.07 -0.01 0.06 0.04 4 6 0.06 0.00 0.05 0.10 0.28 -0.02 -0.10 -0.07 0.03 5 16 0.06 0.09 -0.05 -0.03 -0.12 0.02 0.00 0.03 0.01 6 6 -0.24 -0.12 0.13 0.15 0.04 0.02 0.00 -0.10 -0.12 7 1 -0.14 0.01 -0.67 -0.05 0.30 -0.48 -0.06 -0.16 -0.10 8 1 -0.25 -0.06 -0.10 0.19 0.07 -0.12 -0.04 -0.25 0.50 9 1 0.00 0.03 -0.16 0.01 -0.10 -0.45 0.07 -0.18 -0.43 10 1 -0.04 -0.15 -0.38 -0.41 -0.12 -0.14 -0.12 0.04 -0.05 11 1 -0.11 -0.26 0.16 0.08 -0.13 0.03 -0.04 0.53 -0.19 13 14 15 A A A Frequencies -- 880.4728 909.6949 1074.9358 Red. masses -- 1.2174 2.6190 2.4090 Frc consts -- 0.5561 1.2770 1.6400 IR Inten -- 0.9430 17.7273 30.0854 Raman Activ -- 0.8616 2.2377 5.7944 Depolar (P) -- 0.6738 0.6678 0.6412 Depolar (U) -- 0.8051 0.8008 0.7814 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 -0.04 0.00 -0.02 0.01 -0.02 -0.01 2 7 -0.01 0.00 0.00 0.17 -0.09 -0.03 0.18 0.15 -0.03 3 6 0.02 -0.01 0.10 -0.03 0.12 0.04 -0.07 -0.19 0.02 4 6 -0.01 0.01 -0.08 -0.15 -0.11 0.03 -0.12 0.05 0.02 5 16 0.00 0.00 0.00 0.04 -0.01 -0.02 -0.01 -0.02 0.00 6 6 0.00 -0.01 0.00 -0.01 0.15 0.12 0.01 -0.01 -0.01 7 1 0.10 0.10 0.59 -0.10 -0.15 0.10 -0.54 0.52 0.04 8 1 -0.01 -0.03 0.04 -0.03 0.31 -0.53 -0.01 -0.02 0.04 9 1 0.00 0.01 0.05 0.14 -0.14 -0.31 0.32 0.40 0.01 10 1 -0.11 -0.06 -0.76 -0.12 0.10 -0.12 -0.05 -0.19 0.06 11 1 0.01 0.04 -0.01 0.08 -0.48 0.19 -0.10 0.01 -0.02 16 17 18 A A A Frequencies -- 1161.4071 1227.7735 1258.7080 Red. masses -- 1.0525 1.1200 1.1290 Frc consts -- 0.8364 0.9948 1.0539 IR Inten -- 4.7070 3.5796 7.9301 Raman Activ -- 7.8059 3.7361 12.5868 Depolar (P) -- 0.6541 0.7500 0.6159 Depolar (U) -- 0.7909 0.8571 0.7623 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.01 0.02 0.00 -0.01 0.01 -0.01 0.00 0.00 2 7 -0.01 0.00 0.00 0.01 0.01 0.00 -0.02 -0.05 0.00 3 6 0.01 0.02 0.00 -0.03 -0.02 0.01 0.05 0.03 -0.01 4 6 0.00 -0.02 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 5 16 0.01 -0.01 -0.01 0.01 0.01 -0.01 -0.01 0.00 0.00 6 6 -0.04 0.00 -0.01 0.09 0.01 0.01 0.06 0.00 0.01 7 1 -0.09 0.09 0.02 0.27 -0.30 -0.01 -0.34 0.39 0.00 8 1 0.75 0.08 0.04 -0.43 -0.04 -0.05 -0.40 -0.04 -0.05 9 1 -0.07 -0.11 -0.02 0.08 0.14 0.01 -0.11 -0.21 -0.04 10 1 0.08 0.03 -0.03 -0.25 -0.05 0.03 0.63 0.13 -0.10 11 1 -0.61 -0.10 -0.06 -0.74 -0.07 -0.08 -0.27 0.00 -0.03 19 20 21 A A A Frequencies -- 1385.0700 1421.1826 1456.3888 Red. masses -- 1.3321 1.3849 1.0848 Frc consts -- 1.5056 1.6480 1.3556 IR Inten -- 6.1231 33.4515 3.4906 Raman Activ -- 2.3118 14.9697 16.7765 Depolar (P) -- 0.2198 0.5635 0.7049 Depolar (U) -- 0.3603 0.7208 0.8269 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 2 7 -0.01 0.04 0.01 0.07 0.11 0.00 -0.01 -0.01 0.00 3 6 0.05 0.06 -0.01 -0.07 -0.08 0.02 0.01 0.01 0.00 4 6 0.09 -0.11 -0.01 0.02 0.03 -0.01 0.00 -0.01 0.00 5 16 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.02 -0.01 0.01 0.00 0.02 0.00 0.00 0.06 -0.05 7 1 -0.36 0.42 0.02 0.19 -0.17 -0.02 -0.04 0.05 0.01 8 1 -0.15 -0.01 -0.06 -0.06 -0.01 0.06 -0.08 -0.15 0.68 9 1 -0.17 -0.27 0.01 -0.41 -0.83 -0.08 0.03 0.05 0.01 10 1 -0.71 -0.07 0.11 0.11 -0.06 -0.01 -0.04 0.00 0.00 11 1 -0.06 0.05 -0.01 0.04 -0.10 0.02 0.05 -0.70 0.05 22 23 24 A A A Frequencies -- 1690.1017 3101.5572 3170.3426 Red. masses -- 5.7219 1.0557 1.1115 Frc consts -- 9.6298 5.9834 6.5825 IR Inten -- 23.8885 7.7353 0.7573 Raman Activ -- 38.4626 112.0276 72.6186 Depolar (P) -- 0.1477 0.1351 0.7493 Depolar (U) -- 0.2574 0.2381 0.8567 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 7 -0.07 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.49 -0.09 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.37 0.17 0.06 0.00 0.00 0.00 0.00 0.00 0.00 5 16 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.01 0.00 0.00 -0.05 0.04 -0.01 0.06 0.08 7 1 -0.03 -0.32 0.02 0.00 0.00 0.00 0.01 0.01 0.00 8 1 0.02 0.02 -0.03 -0.08 0.72 0.20 0.07 -0.63 -0.16 9 1 -0.25 -0.32 0.10 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.44 -0.30 0.09 0.00 0.00 0.00 0.01 -0.03 0.00 11 1 -0.01 0.00 0.00 0.08 -0.08 -0.65 0.08 -0.07 -0.74 25 26 27 A A A Frequencies -- 3180.2472 3232.2691 3609.8792 Red. masses -- 1.0886 1.0927 1.0769 Frc consts -- 6.4867 6.7263 8.2681 IR Inten -- 8.7564 5.3084 33.4054 Raman Activ -- 131.4691 127.5980 125.7988 Depolar (P) -- 0.3958 0.2702 0.2579 Depolar (U) -- 0.5671 0.4254 0.4101 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.03 0.00 3 6 0.02 -0.08 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 4 6 0.01 0.01 0.00 -0.07 -0.05 0.02 0.00 0.00 0.00 5 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.13 -0.12 0.04 0.73 0.63 -0.20 0.00 0.00 0.00 8 1 0.00 -0.02 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 9 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.88 -0.46 -0.01 10 1 -0.17 0.96 -0.03 -0.03 0.17 -0.01 0.00 -0.01 0.00 11 1 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 7 and mass 14.00307 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 16 and mass 31.97207 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Molecular mass: 118.98634 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 493.88293 733.986821145.29164 X 0.99987 -0.01403 -0.00795 Y 0.01386 0.99968 -0.02125 Z 0.00824 0.02114 0.99974 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.17537 0.11800 0.07563 Rotational constants (GHZ): 3.65419 2.45882 1.57579 Zero-point vibrational energy 208752.5 (Joules/Mol) 49.89303 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 177.02 364.40 414.80 513.41 537.95 (Kelvin) 694.65 917.76 953.98 971.66 1000.26 1104.47 1184.65 1266.80 1308.85 1546.59 1671.00 1766.49 1811.00 1992.80 2044.76 2095.42 2431.68 4462.44 4561.41 4575.66 4650.51 5193.80 Zero-point correction= 0.079510 (Hartree/Particle) Thermal correction to Energy= 0.085752 Thermal correction to Enthalpy= 0.086696 Thermal correction to Gibbs Free Energy= 0.049045 Sum of electronic and zero-point Energies= -968.326706 Sum of electronic and thermal Energies= -968.320464 Sum of electronic and thermal Enthalpies= -968.319520 Sum of electronic and thermal Free Energies= -968.357171 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 53.810 22.848 79.244 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.236 Rotational 0.889 2.981 27.520 Vibrational 52.033 16.886 11.488 Vibration 1 0.610 1.930 3.052 Vibration 2 0.664 1.757 1.708 Vibration 3 0.685 1.695 1.484 Vibration 4 0.732 1.561 1.136 Vibration 5 0.745 1.526 1.064 Vibration 6 0.839 1.288 0.703 Q Log10(Q) Ln(Q) Total Bot 0.276130D-22 -22.558886 -51.943755 Total V=0 0.103019D+15 14.012919 32.265938 Vib (Bot) 0.234667D-35 -35.629548 -82.040066 Vib (Bot) 1 0.165974D+01 0.220041 0.506664 Vib (Bot) 2 0.769397D+00 -0.113850 -0.262149 Vib (Bot) 3 0.663924D+00 -0.177881 -0.409587 Vib (Bot) 4 0.514725D+00 -0.288425 -0.664123 Vib (Bot) 5 0.485623D+00 -0.313701 -0.722323 Vib (Bot) 6 0.345571D+00 -0.461462 -1.062556 Vib (V=0) 0.875503D+01 0.942257 2.169628 Vib (V=0) 1 0.223342D+01 0.348971 0.803535 Vib (V=0) 2 0.141759D+01 0.151551 0.348958 Vib (V=0) 3 0.133114D+01 0.124224 0.286037 Vib (V=0) 4 0.121759D+01 0.085503 0.196877 Vib (V=0) 5 0.119701D+01 0.078100 0.179831 Vib (V=0) 6 0.110780D+01 0.044461 0.102375 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.510153D+08 7.707701 17.747637 Rotational 0.230654D+06 5.362961 12.348673 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000087869 -0.000247800 0.000189689 2 7 -0.000023570 0.000139392 -0.000389306 3 6 0.000172118 0.000124902 0.000501757 4 6 -0.000126818 -0.000162622 -0.000389407 5 16 -0.000018506 0.000032410 0.000186792 6 6 -0.000022293 0.000242692 0.000123278 7 1 0.000012775 0.000022783 0.000008798 8 1 -0.000089718 -0.000015534 -0.000046193 9 1 0.000037508 -0.000054692 -0.000008215 10 1 -0.000099406 -0.000049987 -0.000123044 11 1 0.000070042 -0.000031544 -0.000054148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000501757 RMS 0.000167936 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 S 0.000088( 1) -0.000248( 12) 0.000190( 23) 2 N -0.000024( 2) 0.000139( 13) -0.000389( 24) 3 C 0.000172( 3) 0.000125( 14) 0.000502( 25) 4 C -0.000127( 4) -0.000163( 15) -0.000389( 26) 5 S -0.000019( 5) 0.000032( 16) 0.000187( 27) 6 C -0.000022( 6) 0.000243( 17) 0.000123( 28) 7 H 0.000013( 7) 0.000023( 18) 0.000009( 29) 8 H -0.000090( 8) -0.000016( 19) -0.000046( 30) 9 H 0.000038( 9) -0.000055( 20) -0.000008( 31) 10 H -0.000099( 10) -0.000050( 21) -0.000123( 32) 11 H 0.000070( 11) -0.000032( 22) -0.000054( 33) ------------------------------------------------------------------------ Internal Forces: Max 0.000501757 RMS 0.000167936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- 0.00222 0.00589 0.01337 0.02366 0.04283 Eigenvalues --- 0.05059 0.05257 0.05763 0.06322 0.07162 Eigenvalues --- 0.08239 0.10316 0.11903 0.12214 0.15569 Eigenvalues --- 0.17228 0.21912 0.27418 0.34491 0.39129 Eigenvalues --- 0.54572 0.66028 0.74480 0.84447 0.92926 Eigenvalues --- 1.08512 1.38993 Angle between quadratic step and forces= 72.11 degrees. Linear search not attempted -- first point. TrRot= 0.000504 0.000530 -0.000162 -1.314119 -0.000211 1.313824 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.25237 0.00009 0.00000 0.00050 0.00148 -2.25089 Y1 1.33120 -0.00025 0.00000 -0.00086 0.00002 1.33122 Z1 -1.53670 0.00019 0.00000 0.00046 -0.00010 -1.53680 X2 -2.21670 -0.00002 0.00000 0.00296 0.00371 -2.21300 Y2 1.13432 0.00014 0.00000 0.00531 0.00686 1.14118 Z2 1.76595 -0.00039 0.00000 -0.00271 -0.00323 1.76272 X3 0.12462 0.00017 0.00000 0.00060 0.00129 0.12591 Y3 1.15368 0.00012 0.00000 0.00092 0.00202 1.15570 Z3 2.99121 0.00050 0.00000 0.00114 0.00075 2.99196 X4 2.24310 -0.00013 0.00000 -0.00044 -0.00003 2.24306 Y4 0.05307 -0.00016 0.00000 -0.00025 0.00005 0.05312 Z4 2.12106 -0.00039 0.00000 -0.00060 -0.00065 2.12041 X5 2.65605 -0.00002 0.00000 -0.00037 -0.00030 2.65575 Y5 -1.60656 0.00003 0.00000 0.00039 -0.00002 -1.60658 Z5 -0.75891 0.00019 0.00000 -0.00005 0.00026 -0.75865 X6 -0.58814 -0.00002 0.00000 -0.00035 -0.00023 -0.58837 Y6 -1.66657 0.00024 0.00000 -0.00022 0.00008 -1.66649 Z6 -1.97636 0.00012 0.00000 0.00045 0.00060 -1.97576 X7 3.95798 0.00001 0.00000 -0.00048 -0.00012 3.95786 Y7 0.12744 0.00002 0.00000 -0.00202 -0.00199 0.12545 Z7 3.23868 0.00001 0.00000 -0.00023 -0.00021 3.23847 X8 -0.46276 -0.00009 0.00000 -0.00228 -0.00216 -0.46492 Y8 -2.03515 -0.00002 0.00000 -0.00002 -0.00017 -2.03532 Z8 -4.00492 -0.00005 0.00000 0.00011 0.00034 -4.00458 X9 -3.57811 0.00004 0.00000 -0.00475 -0.00373 -3.58184 Y9 2.22859 -0.00005 0.00000 -0.00809 -0.00598 2.22261 Z9 2.54322 -0.00001 0.00000 0.00146 0.00065 2.54387 X10 0.14111 -0.00010 0.00000 -0.00166 -0.00081 0.14030 Y10 2.06085 -0.00005 0.00000 -0.00149 -0.00002 2.06084 Z10 4.83569 -0.00012 0.00000 0.00183 0.00126 4.83695 X11 -1.67767 0.00007 0.00000 0.00127 0.00090 -1.67677 Y11 -3.15726 -0.00003 0.00000 -0.00166 -0.00085 -3.15811 Z11 -1.05999 -0.00005 0.00000 -0.00007 0.00032 -1.05967 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Wed Dec 15 22:37:44 2010.