Entering Gaussian System, Link 0=g03 Input=d0005.gjf Output=d0005.log Initial command: l1.exe .\gxx.inp d0005.log /scrdir=.\ Entering Link 1 = l1.exe PID= 2480. 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 16-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; ------------ Thiazolidine ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -0.94491 0.18487 -0.90495 C -0.85543 0.23131 0.98998 N 0.53325 0.2806 1.37288 C 1.26923 -0.58822 0.45501 C 0.83583 -0.28828 -1.00245 H 1.41069 0.5408 -1.42716 H 1.02538 -1.62829 0.70111 H -1.31927 -0.68355 1.36745 H 0.95593 -1.1616 -1.64927 H 2.34647 -0.45184 0.59458 H 0.87429 1.23555 1.26682 H -1.40548 1.09804 1.36041 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 -0.944908 0.184870 -0.904955 2 6 0 -0.855429 0.231306 0.989978 3 7 0 0.533245 0.280595 1.372876 4 6 0 1.269231 -0.588224 0.455007 5 6 0 0.835833 -0.288283 -1.002451 6 1 0 1.410689 0.540799 -1.427163 7 1 0 1.025380 -1.628286 0.701113 8 1 0 -1.319270 -0.683545 1.367453 9 1 0 0.955929 -1.161597 -1.649274 10 1 0 2.346475 -0.451840 0.594582 11 1 0 0.874286 1.235551 1.266820 12 1 0 -1.405482 1.098044 1.360412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.897612 0.000000 3 N 2.717097 1.441339 0.000000 4 C 2.711012 2.339232 1.462534 0.000000 5 C 1.845107 2.664604 2.461171 1.549833 0.000000 6 H 2.438899 3.327709 2.945816 2.199379 1.094631 7 H 3.122343 2.660633 2.082616 1.096249 2.175700 8 H 2.461326 1.092972 2.088398 2.746267 3.227560 9 H 2.445438 3.490967 3.375199 2.203387 1.093380 10 H 3.672495 3.297759 2.104758 1.094777 2.204383 11 H 3.021589 2.019174 1.019557 2.034988 2.733704 12 H 2.485538 1.091336 2.104053 3.288974 3.539564 6 7 8 9 10 6 H 0.000000 7 H 3.063161 0.000000 8 H 4.094090 2.614178 0.000000 9 H 1.776033 2.397279 3.808636 0.000000 10 H 2.438951 1.772192 3.753492 2.733545 0.000000 11 H 2.833364 2.923083 2.916289 3.775790 2.338061 12 H 4.001489 3.711690 1.783688 4.443022 4.131079 11 12 11 H 0.000000 12 H 2.285828 0.000000 Stoichiometry C3H7NS Framework group C1[X(C3H7NS)] Deg. of freedom 30 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 1.321248 -0.002273 -0.016404 2 6 0 -0.034200 -1.318488 0.160428 3 7 0 -1.286685 -0.730261 -0.242968 4 6 0 -1.297502 0.648475 0.244859 5 6 0 0.049529 1.331805 -0.102345 6 1 0 0.033516 1.755854 -1.111375 7 1 0 -1.423725 0.623678 1.333534 8 1 0 -0.076477 -1.613304 1.212038 9 1 0 0.294628 2.128352 0.605412 10 1 0 -2.148787 1.188856 -0.181565 11 1 0 -1.336950 -0.719488 -1.261228 12 1 0 0.217646 -2.186508 -0.451233 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2640700 4.3372794 2.8113414 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom S1 Shell 1 S 6 bf 1 - 1 2.496797793674 -0.004295100608 -0.030998603297 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 2.496797793674 -0.004295100608 -0.030998603297 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 2.496797793674 -0.004295100608 -0.030998603297 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 2.496797793674 -0.004295100608 -0.030998603297 0.1171670000D+00 0.1000000000D+01 0.1000000000D+01 Atom S1 Shell 5 D 1 bf 14 - 19 2.496797793674 -0.004295100608 -0.030998603297 0.6500000000D+00 0.1000000000D+01 Atom C2 Shell 6 S 6 bf 20 - 20 -0.064628104825 -2.491581362121 0.303164296394 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 C2 Shell 7 SP 3 bf 21 - 24 -0.064628104825 -2.491581362121 0.303164296394 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 C2 Shell 8 SP 1 bf 25 - 28 -0.064628104825 -2.491581362121 0.303164296394 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 9 D 1 bf 29 - 34 -0.064628104825 -2.491581362121 0.303164296394 0.8000000000D+00 0.1000000000D+01 Atom N3 Shell 10 S 6 bf 35 - 35 -2.431481587808 -1.379994061980 -0.459142148286 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 N3 Shell 11 SP 3 bf 36 - 39 -2.431481587808 -1.379994061980 -0.459142148286 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 N3 Shell 12 SP 1 bf 40 - 43 -2.431481587808 -1.379994061980 -0.459142148286 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N3 Shell 13 D 1 bf 44 - 49 -2.431481587808 -1.379994061980 -0.459142148286 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 14 S 6 bf 50 - 50 -2.451923047774 1.225440530141 0.462715756412 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 -2.451923047774 1.225440530141 0.462715756412 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 -2.451923047774 1.225440530141 0.462715756412 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 17 D 1 bf 59 - 64 -2.451923047774 1.225440530141 0.462715756412 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 18 S 6 bf 65 - 65 0.093596268899 2.516747269875 -0.193403211573 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 C5 Shell 19 SP 3 bf 66 - 69 0.093596268899 2.516747269875 -0.193403211573 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 C5 Shell 20 SP 1 bf 70 - 73 0.093596268899 2.516747269875 -0.193403211573 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 21 D 1 bf 74 - 79 0.093596268899 2.516747269875 -0.193403211573 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 22 S 3 bf 80 - 80 0.063336627350 3.318083942532 -2.100194753812 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 23 S 1 bf 81 - 81 0.063336627350 3.318083942532 -2.100194753812 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 24 S 3 bf 82 - 82 -2.690450405063 1.178580742142 2.520014040810 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 25 S 1 bf 83 - 83 -2.690450405063 1.178580742142 2.520014040810 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 26 S 3 bf 84 - 84 -0.144520517113 -3.048702249348 2.290419943384 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 27 S 1 bf 85 - 85 -0.144520517113 -3.048702249348 2.290419943384 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 28 S 3 bf 86 - 86 0.556767125280 4.022003062986 1.144062700821 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 29 S 1 bf 87 - 87 0.556767125280 4.022003062986 1.144062700821 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 30 S 3 bf 88 - 88 -4.060619725126 2.246612858810 -0.343107647208 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 31 S 1 bf 89 - 89 -4.060619725126 2.246612858810 -0.343107647208 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 32 S 3 bf 90 - 90 -2.526468719043 -1.359635163500 -2.383375903891 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 33 S 1 bf 91 - 91 -2.526468719043 -1.359635163500 -2.383375903891 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 34 S 3 bf 92 - 92 0.411291331793 -4.131901777395 -0.852706736747 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 35 S 1 bf 93 - 93 0.411291331793 -4.131901777395 -0.852706736747 0.1612777588D+00 0.1000000000D+01 There are 93 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. 93 basis functions, 192 primitive gaussians, 93 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 236.2420880560 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 93 RedAO= T NBF= 93 NBsUse= 93 1.00D-06 NBFU= 93 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) 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) 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) = -571.462984423 A.U. after 14 cycles Convg = 0.3281D-08 -V/T = 2.0053 S**2 = 0.0000 Range of M.O.s used for correlation: 1 93 NBasis= 93 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 93 NOA= 24 NOB= 24 NVA= 69 NVB= 69 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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= 39 IRICut= 39 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 39 degrees of freedom in the 1st order CPHF. 36 vectors were produced by pass 0. AX will form 36 AO Fock derivatives at one time. 36 vectors were produced by pass 1. 36 vectors were produced by pass 2. 36 vectors were produced by pass 3. 36 vectors were produced by pass 4. 18 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.57D-15 Conv= 1.00D-12. Inverted reduced A of dimension 201 with in-core refinement. Isotropic polarizability for W= 0.000000 52.52 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -88.85679 -14.34024 -10.23770 -10.22468 -10.21331 Alpha occ. eigenvalues -- -7.91856 -5.88353 -5.88026 -5.87301 -0.93427 Alpha occ. eigenvalues -- -0.76656 -0.73202 -0.61732 -0.58963 -0.51656 Alpha occ. eigenvalues -- -0.45954 -0.44858 -0.41458 -0.39089 -0.37023 Alpha occ. eigenvalues -- -0.35598 -0.31624 -0.24372 -0.21439 Alpha virt. eigenvalues -- 0.02975 0.06006 0.08813 0.11917 0.13371 Alpha virt. eigenvalues -- 0.13998 0.15985 0.16430 0.18920 0.20360 Alpha virt. eigenvalues -- 0.22169 0.27255 0.37853 0.40553 0.41110 Alpha virt. eigenvalues -- 0.41496 0.50933 0.52501 0.54785 0.56817 Alpha virt. eigenvalues -- 0.58826 0.59702 0.62137 0.66357 0.71784 Alpha virt. eigenvalues -- 0.78540 0.80005 0.81011 0.85491 0.86901 Alpha virt. eigenvalues -- 0.87827 0.88200 0.90916 0.92251 0.93380 Alpha virt. eigenvalues -- 0.94231 0.95290 0.99456 1.06575 1.13263 Alpha virt. eigenvalues -- 1.14881 1.31158 1.37630 1.45588 1.51439 Alpha virt. eigenvalues -- 1.65399 1.69936 1.82498 1.88842 1.94406 Alpha virt. eigenvalues -- 1.96008 2.01408 2.05229 2.07136 2.15198 Alpha virt. eigenvalues -- 2.18957 2.20269 2.31737 2.34539 2.41302 Alpha virt. eigenvalues -- 2.45624 2.59135 2.61614 2.79435 3.87187 Alpha virt. eigenvalues -- 3.96161 4.16999 4.29143 4.42971 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -88.85679 -14.34024 -10.23770 -10.22468 -10.21331 1 1 S 1S 0.99611 0.00000 0.00000 0.00000 0.00000 2 2S 0.01487 0.00000 -0.00006 -0.00002 -0.00005 3 2PX -0.00009 -0.00001 0.00005 -0.00003 0.00003 4 2PY 0.00001 -0.00001 0.00003 0.00001 -0.00003 5 2PZ 0.00000 0.00000 -0.00001 0.00001 0.00000 6 3S -0.02415 0.00006 -0.00007 -0.00005 0.00003 7 3PX 0.00017 0.00006 -0.00045 0.00024 -0.00039 8 3PY -0.00001 0.00003 -0.00033 -0.00008 0.00037 9 3PZ -0.00001 0.00001 0.00010 -0.00004 -0.00003 10 4S 0.00297 -0.00017 0.00350 -0.00057 0.00354 11 4PX -0.00019 0.00005 -0.00180 0.00034 -0.00180 12 4PY 0.00000 0.00004 -0.00071 0.00012 0.00085 13 4PZ 0.00001 0.00001 0.00009 -0.00007 0.00001 14 5XX 0.00846 -0.00005 0.00007 -0.00008 0.00000 15 5YY 0.00847 -0.00004 -0.00001 -0.00008 -0.00007 16 5ZZ 0.00849 -0.00001 -0.00019 -0.00007 -0.00019 17 5XY 0.00000 -0.00002 0.00007 0.00001 -0.00002 18 5XZ 0.00000 -0.00001 -0.00002 0.00000 0.00000 19 5YZ 0.00000 0.00000 -0.00001 0.00003 -0.00001 20 2 C 1S -0.00002 0.00000 0.99303 0.00030 0.00003 21 2S -0.00003 0.00016 0.04956 -0.00048 0.00011 22 2PX 0.00008 -0.00028 -0.00009 -0.00002 0.00001 23 2PY 0.00008 0.00010 0.00048 -0.00008 -0.00001 24 2PZ -0.00002 -0.00006 -0.00009 -0.00012 0.00001 25 3S 0.00045 -0.00006 -0.01643 0.00199 -0.00127 26 3PX -0.00012 0.00029 0.00026 -0.00054 -0.00008 27 3PY 0.00000 0.00009 -0.00149 0.00120 -0.00056 28 3PZ 0.00005 -0.00015 -0.00013 0.00080 0.00010 29 4XX -0.00001 0.00004 -0.00898 -0.00008 0.00001 30 4YY -0.00001 -0.00001 -0.00897 0.00002 0.00006 31 4ZZ -0.00003 -0.00003 -0.00883 -0.00013 -0.00002 32 4XY 0.00000 -0.00003 -0.00017 -0.00011 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0.00002 0.00004 93 2S -0.00016 -0.00007 0.00213 0.00060 -0.00006 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -7.91856 -5.88353 -5.88026 -5.87301 -0.93427 1 1 S 1S -0.27974 0.00034 -0.00219 0.00002 0.01158 2 2S 1.02204 -0.00127 0.00828 -0.00006 -0.05282 3 2PX -0.00725 -0.05980 0.98781 0.04526 0.02033 4 2PY 0.00075 0.98396 0.05502 0.10058 0.00296 5 2PZ 0.00033 -0.09773 -0.05099 0.98515 -0.00027 6 3S 0.07879 -0.00003 -0.00027 0.00006 0.09916 7 3PX -0.00202 -0.00202 0.03160 0.00129 -0.04513 8 3PY 0.00012 0.03163 0.00165 0.00299 -0.00653 9 3PZ 0.00009 -0.00308 -0.00162 0.02891 0.00050 10 4S -0.01735 0.00069 -0.00530 -0.00002 0.01470 11 4PX 0.00260 0.00023 -0.00609 -0.00035 0.00305 12 4PY -0.00002 -0.00863 -0.00067 -0.00078 0.00180 13 4PZ -0.00008 0.00091 0.00037 -0.00816 -0.00061 14 5XX -0.01728 0.00010 -0.00151 -0.00005 0.00962 15 5YY -0.01712 0.00020 -0.00018 0.00002 0.00185 16 5ZZ -0.01792 -0.00010 0.00082 0.00006 -0.00656 17 5XY -0.00006 -0.00167 0.00001 -0.00008 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-0.00010 0.00000 -0.00021 -0.00131 91 92 93 91 2S 0.09442 92 12 H 1S -0.00107 0.21490 93 2S -0.00501 0.10346 0.13396 Gross orbital populations: 1 1 1 S 1S 1.99863 2 2S 1.98832 3 2PX 1.98857 4 2PY 1.98716 5 2PZ 1.99210 6 3S 1.40821 7 3PX 0.95225 8 3PY 0.79089 9 3PZ 1.25229 10 4S 0.50176 11 4PX 0.25736 12 4PY 0.16182 13 4PZ 0.68004 14 5XX -0.00279 15 5YY 0.00491 16 5ZZ -0.02496 17 5XY 0.03216 18 5XZ 0.00406 19 5YZ 0.00434 20 2 C 1S 1.99208 21 2S 0.69021 22 2PX 0.60149 23 2PY 0.68323 24 2PZ 0.74979 25 3S 0.62400 26 3PX 0.22353 27 3PY 0.31224 28 3PZ 0.35962 29 4XX 0.00030 30 4YY 0.00269 31 4ZZ 0.00918 32 4XY 0.01262 33 4XZ 0.00715 34 4YZ 0.01060 35 3 N 1S 1.99185 36 2S 0.78923 37 2PX 0.87863 38 2PY 0.80808 39 2PZ 0.80232 40 3S 0.86384 41 3PX 0.52715 42 3PY 0.41997 43 3PZ 0.40120 44 4XX -0.00969 45 4YY -0.00223 46 4ZZ 0.01733 47 4XY 0.00634 48 4XZ 0.00276 49 4YZ 0.00368 50 4 C 1S 1.99214 51 2S 0.68757 52 2PX 0.70572 53 2PY 0.63924 54 2PZ 0.73055 55 3S 0.56672 56 3PX 0.26790 57 3PY 0.19853 58 3PZ 0.33106 59 4XX 0.00083 60 4YY 0.00153 61 4ZZ 0.00885 62 4XY 0.01453 63 4XZ 0.00512 64 4YZ 0.00808 65 5 C 1S 1.99208 66 2S 0.68299 67 2PX 0.64134 68 2PY 0.68135 69 2PZ 0.73588 70 3S 0.66668 71 3PX 0.28797 72 3PY 0.33583 73 3PZ 0.36635 74 4XX -0.00476 75 4YY 0.00227 76 4ZZ 0.00713 77 4XY 0.00835 78 4XZ 0.00431 79 4YZ 0.01212 80 6 H 1S 0.52856 81 2S 0.30218 82 7 H 1S 0.53140 83 2S 0.30435 84 8 H 1S 0.53048 85 2S 0.28543 86 9 H 1S 0.52535 87 2S 0.29808 88 10 H 1S 0.53055 89 2S 0.31344 90 11 H 1S 0.51332 91 2S 0.17840 92 12 H 1S 0.52941 93 2S 0.29448 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.748971 0.256582 -0.066990 -0.054008 0.280117 -0.051223 2 C 0.256582 5.106765 0.325868 -0.083488 -0.026068 0.000800 3 N -0.066990 0.325868 6.795941 0.355449 -0.088293 0.000716 4 C -0.054008 -0.083488 0.355449 4.949921 0.319146 -0.027904 5 C 0.280117 -0.026068 -0.088293 0.319146 5.314334 0.359806 6 H -0.051223 0.000800 0.000716 -0.027904 0.359806 0.588767 7 H -0.000519 -0.004010 -0.043771 0.388065 -0.056224 0.004814 8 H -0.061751 0.370362 -0.042602 -0.003653 -0.002102 -0.000183 9 H -0.039973 0.002213 0.004961 -0.019146 0.353097 -0.041352 10 H 0.004257 0.007486 -0.031794 0.371659 -0.032898 -0.005233 11 H 0.002076 -0.045073 0.313978 -0.044951 -0.003046 0.001612 12 H -0.040421 0.367296 -0.023016 0.007291 0.002016 0.000123 7 8 9 10 11 12 1 S -0.000519 -0.061751 -0.039973 0.004257 0.002076 -0.040421 2 C -0.004010 0.370362 0.002213 0.007486 -0.045073 0.367296 3 N -0.043771 -0.042602 0.004961 -0.031794 0.313978 -0.023016 4 C 0.388065 -0.003653 -0.019146 0.371659 -0.044951 0.007291 5 C -0.056224 -0.002102 0.353097 -0.032898 -0.003046 0.002016 6 H 0.004814 -0.000183 -0.041352 -0.005233 0.001612 0.000123 7 H 0.571805 0.004969 -0.003827 -0.032252 0.006726 -0.000027 8 H 0.004969 0.581329 0.000407 -0.000224 0.006765 -0.037407 9 H -0.003827 0.000407 0.565936 0.001179 0.000036 -0.000104 10 H -0.032252 -0.000224 0.001179 0.567735 -0.005707 -0.000223 11 H 0.006726 0.006765 0.000036 -0.005707 0.466737 -0.007425 12 H -0.000027 -0.037407 -0.000104 -0.000223 -0.007425 0.555789 Mulliken atomic charges: 1 1 S 0.022882 2 C -0.278733 3 N -0.500449 4 C -0.158380 5 C -0.419886 6 H 0.169258 7 H 0.164252 8 H 0.184089 9 H 0.176573 10 H 0.156014 11 H 0.308272 12 H 0.176108 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.022882 2 C 0.081464 3 N -0.192177 4 C 0.161886 5 C -0.074055 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S -0.302168 2 C 0.500079 3 N -0.538297 4 C 0.325012 5 C 0.108335 6 H -0.055079 7 H -0.034725 8 H -0.058637 9 H -0.023487 10 H -0.024627 11 H 0.124751 12 H -0.021157 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S -0.302168 2 C 0.420284 3 N -0.413545 4 C 0.265660 5 C 0.029769 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 480.7352 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5905 Y= 0.5520 Z= -0.5558 Tot= 1.7729 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.4830 YY= -35.1446 ZZ= -37.0702 XY= -2.5639 XZ= 1.2258 YZ= 0.4488 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.9171 YY= 3.4213 ZZ= 1.4958 XY= -2.5639 XZ= 1.2258 YZ= 0.4488 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.0584 YYY= -1.8400 ZZZ= -2.1076 XYY= 3.3242 XXY= 4.8564 XXZ= -2.3618 XZZ= -6.3410 YZZ= -1.5443 YYZ= -0.9064 XYZ= -1.0238 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -338.4954 YYYY= -242.9442 ZZZZ= -70.8873 XXXY= -11.4339 XXXZ= 4.5706 YYYX= -3.0849 YYYZ= 4.0440 ZZZX= 3.8062 ZZZY= 0.7353 XXYY= -97.5835 XXZZ= -67.0606 YYZZ= -50.1067 XXYZ= 0.4119 YYXZ= 1.6402 ZZXY= 1.8553 N-N= 2.362420880560D+02 E-N=-1.820550422101D+03 KE= 5.684681162961D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -88.85679 120.97865 2 (A)--O -14.34024 21.95993 3 (A)--O -10.23770 15.88627 4 (A)--O -10.22468 15.88610 5 (A)--O -10.21331 15.88523 6 (A)--O -7.91856 18.49929 7 (A)--O -5.88353 17.50510 8 (A)--O -5.88026 17.50751 9 (A)--O -5.87301 17.52564 10 (A)--O -0.93427 1.70891 11 (A)--O -0.76656 1.71802 12 (A)--O -0.73202 1.66433 13 (A)--O -0.61732 1.44106 14 (A)--O -0.58963 1.82178 15 (A)--O -0.51656 1.15956 16 (A)--O -0.45954 1.11344 17 (A)--O -0.44858 1.22445 18 (A)--O -0.41458 1.30668 19 (A)--O -0.39089 1.35657 20 (A)--O -0.37023 1.28684 21 (A)--O -0.35598 1.40370 22 (A)--O -0.31624 1.75735 23 (A)--O -0.24372 1.83465 24 (A)--O -0.21439 1.80301 25 (A)--V 0.02975 1.69986 26 (A)--V 0.06006 1.20958 27 (A)--V 0.08813 1.39274 28 (A)--V 0.11917 1.19145 29 (A)--V 0.13371 1.06589 30 (A)--V 0.13998 1.20593 31 (A)--V 0.15985 1.20810 32 (A)--V 0.16430 1.11895 33 (A)--V 0.18920 1.06603 34 (A)--V 0.20360 1.39384 35 (A)--V 0.22169 1.68859 36 (A)--V 0.27255 1.91166 37 (A)--V 0.37853 2.42751 38 (A)--V 0.40553 2.11436 39 (A)--V 0.41110 2.01588 40 (A)--V 0.41496 2.39628 41 (A)--V 0.50933 2.00527 42 (A)--V 0.52501 1.91862 43 (A)--V 0.54785 1.82643 44 (A)--V 0.56817 2.06061 45 (A)--V 0.58826 1.98866 46 (A)--V 0.59702 2.06009 47 (A)--V 0.62137 2.19677 48 (A)--V 0.66357 2.37136 49 (A)--V 0.71784 2.29763 50 (A)--V 0.78540 2.46553 51 (A)--V 0.80005 2.51140 52 (A)--V 0.81011 2.80788 53 (A)--V 0.85491 2.51055 54 (A)--V 0.86901 2.57844 55 (A)--V 0.87827 2.57283 56 (A)--V 0.88200 2.59335 57 (A)--V 0.90916 2.40459 58 (A)--V 0.92251 2.67693 59 (A)--V 0.93380 2.77180 60 (A)--V 0.94231 2.64322 61 (A)--V 0.95290 2.44828 62 (A)--V 0.99456 2.80310 63 (A)--V 1.06575 2.29296 64 (A)--V 1.13263 2.42037 65 (A)--V 1.14881 2.36062 66 (A)--V 1.31158 2.34954 67 (A)--V 1.37630 2.49963 68 (A)--V 1.45588 2.64587 69 (A)--V 1.51439 2.67968 70 (A)--V 1.65399 2.77712 71 (A)--V 1.69936 2.96281 72 (A)--V 1.82498 3.25722 73 (A)--V 1.88842 3.18759 74 (A)--V 1.94406 3.33148 75 (A)--V 1.96008 3.34181 76 (A)--V 2.01408 3.54080 77 (A)--V 2.05229 3.50438 78 (A)--V 2.07136 3.58889 79 (A)--V 2.15198 3.51336 80 (A)--V 2.18957 3.61840 81 (A)--V 2.20269 3.69459 82 (A)--V 2.31737 3.65880 83 (A)--V 2.34539 3.75058 84 (A)--V 2.41302 3.80166 85 (A)--V 2.45624 3.89829 86 (A)--V 2.59135 4.23695 87 (A)--V 2.61614 4.17870 88 (A)--V 2.79435 4.49145 89 (A)--V 3.87187 10.59353 90 (A)--V 3.96161 12.28736 91 (A)--V 4.16999 10.31002 92 (A)--V 4.29143 10.39041 93 (A)--V 4.42971 10.42169 Total kinetic energy from orbitals= 5.684681162961D+02 Exact polarizability: 57.682 -1.530 56.483 0.548 -0.203 43.396 Approx polarizability: 86.364 -0.192 82.144 1.575 -0.374 64.699 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000017772 0.000003070 0.000029468 2 6 -0.000007700 0.000001204 -0.000051021 3 7 0.000028338 -0.000005796 -0.000019289 4 6 -0.000014024 -0.000007902 0.000029504 5 6 -0.000003844 0.000007760 -0.000010304 6 1 0.000013150 0.000006049 0.000006268 7 1 -0.000015022 -0.000012676 -0.000007295 8 1 -0.000010750 0.000012985 -0.000000465 9 1 -0.000005723 0.000010732 -0.000004167 10 1 -0.000009357 -0.000015837 0.000000686 11 1 -0.000002831 -0.000010085 0.000015442 12 1 0.000009991 0.000010495 0.000011173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051021 RMS 0.000015399 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 S 0.000018( 1) 0.000003( 13) 0.000029( 25) 2 C -0.000008( 2) 0.000001( 14) -0.000051( 26) 3 N 0.000028( 3) -0.000006( 15) -0.000019( 27) 4 C -0.000014( 4) -0.000008( 16) 0.000030( 28) 5 C -0.000004( 5) 0.000008( 17) -0.000010( 29) 6 H 0.000013( 6) 0.000006( 18) 0.000006( 30) 7 H -0.000015( 7) -0.000013( 19) -0.000007( 31) 8 H -0.000011( 8) 0.000013( 20) 0.000000( 32) 9 H -0.000006( 9) 0.000011( 21) -0.000004( 33) 10 H -0.000009( 10) -0.000016( 22) 0.000001( 34) 11 H -0.000003( 11) -0.000010( 23) 0.000015( 35) 12 H 0.000010( 12) 0.000010( 24) 0.000011( 36) ------------------------------------------------------------------------ Internal Forces: Max 0.000051021 RMS 0.000015399 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. 93 basis functions, 192 primitive gaussians, 93 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 236.2420880560 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 93 RedAO= T NBF= 93 NBsUse= 93 1.00D-06 NBFU= 93 The nuclear repulsion energy is now 236.2420880560 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) = -571.464270048 A.U. after 9 cycles Convg = 0.9480D-08 -V/T = 2.0053 S**2 = 0.0000 Range of M.O.s used for correlation: 1 93 NBasis= 93 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 93 NOA= 24 NOB= 24 NVA= 69 NVB= 69 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.65D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 52.60 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.85839 -14.33846 -10.23798 -10.22208 -10.21368 Alpha occ. eigenvalues -- -7.92024 -5.88516 -5.88192 -5.87475 -0.93279 Alpha occ. eigenvalues -- -0.76665 -0.73153 -0.61605 -0.58990 -0.51507 Alpha occ. eigenvalues -- -0.45869 -0.44791 -0.41401 -0.38974 -0.36949 Alpha occ. eigenvalues -- -0.35564 -0.31716 -0.24242 -0.21643 Alpha virt. eigenvalues -- 0.02789 0.06058 0.08905 0.12002 0.13457 Alpha virt. eigenvalues -- 0.14095 0.16052 0.16548 0.19130 0.20476 Alpha virt. eigenvalues -- 0.22273 0.27366 0.37418 0.40313 0.40875 Alpha virt. eigenvalues -- 0.41219 0.50993 0.52546 0.54847 0.56931 Alpha virt. eigenvalues -- 0.58853 0.59805 0.62241 0.66521 0.71983 Alpha virt. eigenvalues -- 0.78674 0.80096 0.81124 0.85554 0.86893 Alpha virt. eigenvalues -- 0.87807 0.88236 0.91028 0.92414 0.93512 Alpha virt. eigenvalues -- 0.94244 0.95415 0.99339 1.06645 1.13254 Alpha virt. eigenvalues -- 1.14915 1.31153 1.37778 1.45685 1.51533 Alpha virt. eigenvalues -- 1.65483 1.69980 1.82632 1.88946 1.94496 Alpha virt. eigenvalues -- 1.96127 2.01446 2.05335 2.07279 2.15279 Alpha virt. eigenvalues -- 2.19017 2.20307 2.31819 2.34605 2.41456 Alpha virt. eigenvalues -- 2.45794 2.59265 2.61791 2.79615 3.87305 Alpha virt. eigenvalues -- 3.96069 4.17052 4.29145 4.43130 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.774173 0.254197 -0.068045 -0.055137 0.279765 -0.051248 2 C 0.254197 5.103651 0.329426 -0.082692 -0.028122 0.000828 3 N -0.068045 0.329426 6.785457 0.355841 -0.087169 0.000765 4 C -0.055137 -0.082692 0.355841 4.947900 0.318257 -0.027595 5 C 0.279765 -0.028122 -0.087169 0.318257 5.316015 0.360068 6 H -0.051248 0.000828 0.000765 -0.027595 0.360068 0.587389 7 H -0.000517 -0.003997 -0.043641 0.388852 -0.056616 0.004771 8 H -0.062433 0.370893 -0.042570 -0.003379 -0.002118 -0.000175 9 H -0.040053 0.002270 0.004939 -0.018797 0.352513 -0.041023 10 H 0.004309 0.007344 -0.031236 0.373728 -0.032917 -0.005194 11 H 0.001975 -0.045104 0.314431 -0.044558 -0.003154 0.001640 12 H -0.040668 0.367065 -0.022959 0.007234 0.002052 0.000115 7 8 9 10 11 12 1 S -0.000517 -0.062433 -0.040053 0.004309 0.001975 -0.040668 2 C -0.003997 0.370893 0.002270 0.007344 -0.045104 0.367065 3 N -0.043641 -0.042570 0.004939 -0.031236 0.314431 -0.022959 4 C 0.388852 -0.003379 -0.018797 0.373728 -0.044558 0.007234 5 C -0.056616 -0.002118 0.352513 -0.032917 -0.003154 0.002052 6 H 0.004771 -0.000175 -0.041023 -0.005194 0.001640 0.000115 7 H 0.567590 0.004975 -0.003758 -0.031157 0.006653 -0.000028 8 H 0.004975 0.580311 0.000401 -0.000216 0.006734 -0.037175 9 H -0.003758 0.000401 0.567354 0.001157 0.000034 -0.000102 10 H -0.031157 -0.000216 0.001157 0.555508 -0.005598 -0.000221 11 H 0.006653 0.006734 0.000034 -0.005598 0.464180 -0.007373 12 H -0.000028 -0.037175 -0.000102 -0.000221 -0.007373 0.557504 Mulliken atomic charges: 1 1 S 0.003682 2 C -0.275757 3 N -0.495239 4 C -0.159653 5 C -0.418574 6 H 0.169658 7 H 0.166874 8 H 0.184752 9 H 0.175064 10 H 0.164494 11 H 0.310140 12 H 0.174558 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.003682 2 C 0.083553 3 N -0.185099 4 C 0.171715 5 C -0.073852 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S -0.323874 2 C 0.507229 3 N -0.535642 4 C 0.321395 5 C 0.111118 6 H -0.054690 7 H -0.031835 8 H -0.057937 9 H -0.024508 10 H -0.016155 11 H 0.127293 12 H -0.022393 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S -0.323874 2 C 0.426899 3 N -0.408349 4 C 0.273405 5 C 0.031920 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 480.7249 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8681 Y= 0.5592 Z= -0.5584 Tot= 2.0284 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.4979 YY= -35.1233 ZZ= -37.0628 XY= -2.6101 XZ= 1.2378 YZ= 0.4418 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.9366 YY= 3.4381 ZZ= 1.4985 XY= -2.6101 XZ= 1.2378 YZ= 0.4418 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.5270 YYY= -1.8011 ZZZ= -2.0969 XYY= 2.9466 XXY= 4.9520 XXZ= -2.3749 XZZ= -6.5599 YZZ= -1.5424 YYZ= -0.9092 XYZ= -1.0305 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -338.5756 YYYY= -242.9345 ZZZZ= -70.8314 XXXY= -11.8119 XXXZ= 4.6482 YYYX= -3.2500 YYYZ= 3.9541 ZZZX= 3.7974 ZZZY= 0.7390 XXYY= -97.4156 XXZZ= -67.0657 YYZZ= -50.0895 XXYZ= 0.4249 YYXZ= 1.6638 ZZXY= 1.8259 N-N= 2.362420880560D+02 E-N=-1.820556890634D+03 KE= 5.684667145567D+02 Exact polarizability: 57.908 -1.462 56.511 0.541 -0.182 43.367 Approx polarizability: 86.899 -0.075 82.183 1.588 -0.339 64.665 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000670150 0.000377748 -0.000049936 2 6 -0.001474733 -0.000460118 -0.000097588 3 7 0.001728354 0.000341114 -0.000020325 4 6 -0.000726136 -0.000312202 0.000323492 5 6 0.000051570 0.000303124 -0.000179539 6 1 0.000024842 -0.000073218 -0.000002405 7 1 -0.000027507 0.000041040 -0.000097806 8 1 0.000090933 0.000141244 -0.000020930 9 1 -0.000047907 -0.000018849 0.000030386 10 1 0.000208252 -0.000097025 0.000125432 11 1 -0.000463605 -0.000232766 0.000049530 12 1 -0.000034214 -0.000010093 -0.000060310 ------------------------------------------------------------------- Cartesian Forces: Max 0.001728354 RMS 0.000451716 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. 93 basis functions, 192 primitive gaussians, 93 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 236.2420880560 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 93 RedAO= T NBF= 93 NBsUse= 93 1.00D-06 NBFU= 93 The nuclear repulsion energy is now 236.2420880560 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) = -571.461904790 A.U. after 9 cycles Convg = 0.9306D-08 -V/T = 2.0053 S**2 = 0.0000 Range of M.O.s used for correlation: 1 93 NBasis= 93 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 93 NOA= 24 NOB= 24 NVA= 69 NVB= 69 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.76D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 52.45 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.85521 -14.34207 -10.23742 -10.22730 -10.21296 Alpha occ. eigenvalues -- -7.91690 -5.88192 -5.87861 -5.87128 -0.93579 Alpha occ. eigenvalues -- -0.76654 -0.73252 -0.61862 -0.58936 -0.51809 Alpha occ. eigenvalues -- -0.46046 -0.44928 -0.41520 -0.39204 -0.37113 Alpha occ. eigenvalues -- -0.35612 -0.31533 -0.24501 -0.21234 Alpha virt. eigenvalues -- 0.03156 0.05929 0.08725 0.11805 0.13234 Alpha virt. eigenvalues -- 0.13940 0.15893 0.16359 0.18724 0.20246 Alpha virt. eigenvalues -- 0.22067 0.27145 0.38293 0.40783 0.41352 Alpha virt. eigenvalues -- 0.41773 0.50867 0.52450 0.54712 0.56699 Alpha virt. eigenvalues -- 0.58799 0.59614 0.62031 0.66195 0.71582 Alpha virt. eigenvalues -- 0.78395 0.79918 0.80892 0.85423 0.86893 Alpha virt. eigenvalues -- 0.87844 0.88167 0.90799 0.92089 0.93238 Alpha virt. eigenvalues -- 0.94223 0.95194 0.99572 1.06508 1.13268 Alpha virt. eigenvalues -- 1.14851 1.31163 1.37480 1.45489 1.51344 Alpha virt. eigenvalues -- 1.65315 1.69891 1.82362 1.88735 1.94313 Alpha virt. eigenvalues -- 1.95886 2.01368 2.05119 2.06995 2.15113 Alpha virt. eigenvalues -- 2.18892 2.20232 2.31654 2.34473 2.41146 Alpha virt. eigenvalues -- 2.45453 2.59004 2.61436 2.79254 3.87061 Alpha virt. eigenvalues -- 3.96257 4.16942 4.29140 4.42812 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.724382 0.258640 -0.065906 -0.052867 0.280275 -0.051203 2 C 0.258640 5.110327 0.322169 -0.084260 -0.024001 0.000771 3 N -0.065906 0.322169 6.806591 0.354977 -0.089412 0.000665 4 C -0.052867 -0.084260 0.354977 4.952447 0.319796 -0.028212 5 C 0.280275 -0.024001 -0.089412 0.319796 5.313044 0.359522 6 H -0.051203 0.000771 0.000665 -0.028212 0.359522 0.590166 7 H -0.000520 -0.004021 -0.043904 0.387262 -0.055825 0.004858 8 H -0.061093 0.369838 -0.042635 -0.003930 -0.002087 -0.000192 9 H -0.039894 0.002158 0.004985 -0.019494 0.353659 -0.041691 10 H 0.004200 0.007632 -0.032365 0.369365 -0.032856 -0.005270 11 H 0.002176 -0.045028 0.313503 -0.045347 -0.002935 0.001583 12 H -0.040177 0.367509 -0.023068 0.007351 0.001982 0.000130 7 8 9 10 11 12 1 S -0.000520 -0.061093 -0.039894 0.004200 0.002176 -0.040177 2 C -0.004021 0.369838 0.002158 0.007632 -0.045028 0.367509 3 N -0.043904 -0.042635 0.004985 -0.032365 0.313503 -0.023068 4 C 0.387262 -0.003930 -0.019494 0.369365 -0.045347 0.007351 5 C -0.055825 -0.002087 0.353659 -0.032856 -0.002935 0.001982 6 H 0.004858 -0.000192 -0.041691 -0.005270 0.001583 0.000130 7 H 0.576035 0.004962 -0.003899 -0.033367 0.006799 -0.000025 8 H 0.004962 0.582364 0.000413 -0.000232 0.006796 -0.037647 9 H -0.003899 0.000413 0.564538 0.001201 0.000038 -0.000106 10 H -0.033367 -0.000232 0.001201 0.580269 -0.005817 -0.000225 11 H 0.006799 0.006796 0.000038 -0.005817 0.469294 -0.007479 12 H -0.000025 -0.037647 -0.000106 -0.000225 -0.007479 0.554089 Mulliken atomic charges: 1 1 S 0.041986 2 C -0.281735 3 N -0.505598 4 C -0.157090 5 C -0.421163 6 H 0.168873 7 H 0.161645 8 H 0.183442 9 H 0.178093 10 H 0.147465 11 H 0.306417 12 H 0.177666 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.041986 2 C 0.079373 3 N -0.199182 4 C 0.152020 5 C -0.074197 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S -0.280615 2 C 0.492867 3 N -0.540884 4 C 0.328637 5 C 0.105555 6 H -0.055446 7 H -0.037602 8 H -0.059296 9 H -0.022431 10 H -0.033154 11 H 0.122243 12 H -0.019874 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S -0.280615 2 C 0.413697 3 N -0.418642 4 C 0.257881 5 C 0.027679 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 480.7485 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3140 Y= 0.5445 Z= -0.5531 Tot= 1.5261 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.4714 YY= -35.1664 ZZ= -37.0778 XY= -2.5170 XZ= 1.2136 YZ= 0.4559 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.8995 YY= 3.4055 ZZ= 1.4941 XY= -2.5170 XZ= 1.2136 YZ= 0.4559 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.5952 YYY= -1.8796 ZZZ= -2.1182 XYY= 3.7011 XXY= 4.7576 XXZ= -2.3482 XZZ= -6.1228 YZZ= -1.5464 YYZ= -0.9033 XYZ= -1.0175 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -338.4524 YYYY= -242.9566 ZZZZ= -70.9440 XXXY= -11.0500 XXXZ= 4.4919 YYYX= -2.9174 YYYZ= 4.1343 ZZZX= 3.8150 ZZZY= 0.7318 XXYY= -97.7583 XXZZ= -67.0585 YYZZ= -50.1243 XXYZ= 0.4001 YYXZ= 1.6164 ZZXY= 1.8849 N-N= 2.362420880560D+02 E-N=-1.820543307896D+03 KE= 5.684694251149D+02 Exact polarizability: 57.473 -1.597 56.457 0.555 -0.224 43.423 Approx polarizability: 85.871 -0.309 82.111 1.564 -0.409 64.734 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000665193 -0.000388961 0.000040480 2 6 0.001526592 0.000507112 0.000089216 3 7 -0.001751232 -0.000276942 0.000009663 4 6 0.000712625 0.000246685 -0.000280828 5 6 -0.000036017 -0.000290262 0.000160180 6 1 -0.000051923 0.000076907 -0.000017345 7 1 0.000051150 -0.000041852 0.000131944 8 1 -0.000073108 -0.000160197 0.000004054 9 1 0.000065852 0.000011345 -0.000046941 10 1 -0.000228618 0.000103132 -0.000097039 11 1 0.000440259 0.000212581 -0.000028719 12 1 0.000009612 0.000000453 0.000035334 ------------------------------------------------------------------- Cartesian Forces: Max 0.001751232 RMS 0.000455682 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. 93 basis functions, 192 primitive gaussians, 93 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 236.2420880560 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 93 RedAO= T NBF= 93 NBsUse= 93 1.00D-06 NBFU= 93 The nuclear repulsion energy is now 236.2420880560 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) = -571.462674889 A.U. after 9 cycles Convg = 0.8674D-08 -V/T = 2.0053 S**2 = 0.0000 Range of M.O.s used for correlation: 1 93 NBasis= 93 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 93 NOA= 24 NOB= 24 NVA= 69 NVB= 69 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.53D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 52.56 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.85689 -14.33942 -10.23551 -10.22619 -10.21581 Alpha occ. eigenvalues -- -7.91866 -5.88365 -5.88034 -5.87310 -0.93372 Alpha occ. eigenvalues -- -0.76786 -0.73162 -0.61717 -0.59040 -0.51604 Alpha occ. eigenvalues -- -0.46126 -0.44864 -0.41467 -0.38993 -0.37131 Alpha occ. eigenvalues -- -0.35669 -0.31674 -0.24293 -0.21455 Alpha virt. eigenvalues -- 0.02983 0.05972 0.08794 0.11745 0.13208 Alpha virt. eigenvalues -- 0.14162 0.15892 0.16510 0.18734 0.20380 Alpha virt. eigenvalues -- 0.22027 0.27280 0.37832 0.40482 0.41119 Alpha virt. eigenvalues -- 0.41523 0.50916 0.52503 0.54657 0.56805 Alpha virt. eigenvalues -- 0.58580 0.59641 0.62412 0.66199 0.71903 Alpha virt. eigenvalues -- 0.78482 0.80060 0.81077 0.85507 0.86776 Alpha virt. eigenvalues -- 0.87644 0.88206 0.90817 0.92267 0.93411 Alpha virt. eigenvalues -- 0.94246 0.95287 0.99422 1.06640 1.13266 Alpha virt. eigenvalues -- 1.14820 1.31154 1.37584 1.45559 1.51536 Alpha virt. eigenvalues -- 1.65314 1.69870 1.82414 1.88784 1.94470 Alpha virt. eigenvalues -- 1.95895 2.01389 2.05267 2.07180 2.15174 Alpha virt. eigenvalues -- 2.18935 2.20176 2.31757 2.34541 2.41235 Alpha virt. eigenvalues -- 2.45627 2.59071 2.61638 2.79482 3.87253 Alpha virt. eigenvalues -- 3.96171 4.16860 4.29305 4.42785 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.749546 0.255338 -0.066644 -0.054467 0.280630 -0.051536 2 C 0.255338 5.105376 0.326368 -0.083332 -0.026224 0.000841 3 N -0.066644 0.326368 6.788590 0.357720 -0.088660 0.000711 4 C -0.054467 -0.083332 0.357720 4.950169 0.316650 -0.027929 5 C 0.280630 -0.026224 -0.088660 0.316650 5.322050 0.358158 6 H -0.051536 0.000841 0.000711 -0.027929 0.358158 0.597363 7 H -0.000543 -0.003848 -0.043688 0.387949 -0.056759 0.004891 8 H -0.061544 0.371437 -0.042256 -0.003633 -0.002151 -0.000184 9 H -0.040327 0.002282 0.005050 -0.019063 0.350376 -0.043036 10 H 0.004266 0.007519 -0.031825 0.370427 -0.033496 -0.005301 11 H 0.002046 -0.044864 0.314308 -0.045043 -0.003135 0.001606 12 H -0.040051 0.369020 -0.022809 0.007217 0.001969 0.000123 7 8 9 10 11 12 1 S -0.000543 -0.061544 -0.040327 0.004266 0.002046 -0.040051 2 C -0.003848 0.371437 0.002282 0.007519 -0.044864 0.369020 3 N -0.043688 -0.042256 0.005050 -0.031825 0.314308 -0.022809 4 C 0.387949 -0.003633 -0.019063 0.370427 -0.045043 0.007217 5 C -0.056759 -0.002151 0.350376 -0.033496 -0.003135 0.001969 6 H 0.004891 -0.000184 -0.043036 -0.005301 0.001606 0.000123 7 H 0.573266 0.004962 -0.003859 -0.032766 0.006740 -0.000027 8 H 0.004962 0.573976 0.000410 -0.000225 0.006674 -0.035863 9 H -0.003859 0.000410 0.578494 0.001260 0.000041 -0.000104 10 H -0.032766 -0.000225 0.001260 0.575193 -0.005745 -0.000222 11 H 0.006740 0.006674 0.000041 -0.005745 0.465444 -0.007269 12 H -0.000027 -0.035863 -0.000104 -0.000222 -0.007269 0.543411 Mulliken atomic charges: 1 1 S 0.023286 2 C -0.279914 3 N -0.496865 4 C -0.156665 5 C -0.419408 6 H 0.164293 7 H 0.163682 8 H 0.188397 9 H 0.168477 10 H 0.150915 11 H 0.309197 12 H 0.184604 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.023286 2 C 0.093086 3 N -0.187668 4 C 0.157932 5 C -0.086637 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S -0.302431 2 C 0.499443 3 N -0.536173 4 C 0.327598 5 C 0.109098 6 H -0.060492 7 H -0.035527 8 H -0.053735 9 H -0.031588 10 H -0.029370 11 H 0.126037 12 H -0.012859 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S -0.302431 2 C 0.432849 3 N -0.410137 4 C 0.262700 5 C 0.017019 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 480.7778 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5832 Y= 0.2806 Z= -0.5548 Tot= 1.7009 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.5186 YY= -35.1655 ZZ= -37.0711 XY= -2.5617 XZ= 1.2255 YZ= 0.4517 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.9336 YY= 3.4196 ZZ= 1.5140 XY= -2.5617 XZ= 1.2255 YZ= 0.4517 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.9428 YYY= -3.1796 ZZZ= -2.0736 XYY= 3.3541 XXY= 4.4361 XXZ= -2.3580 XZZ= -6.3410 YZZ= -1.8039 YYZ= -0.9349 XYZ= -1.0336 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -338.8624 YYYY= -243.0336 ZZZZ= -70.8836 XXXY= -11.3237 XXXZ= 4.5636 YYYX= -3.0781 YYYZ= 4.0482 ZZZX= 3.8202 ZZZY= 0.7244 XXYY= -97.7195 XXZZ= -67.0762 YYZZ= -50.1541 XXYZ= 0.4411 YYXZ= 1.6085 ZZXY= 1.8634 N-N= 2.362420880560D+02 E-N=-1.820541279357D+03 KE= 5.684684243180D+02 Exact polarizability: 57.752 -1.502 56.530 0.569 -0.201 43.404 Approx polarizability: 86.479 -0.162 82.261 1.617 -0.361 64.715 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000067372 0.000564227 -0.000048471 2 6 -0.000502652 -0.000824941 0.000238980 3 7 0.000527295 0.001067678 -0.000005591 4 6 -0.000148648 -0.000649868 -0.000183401 5 6 0.000376777 -0.000408472 0.000090779 6 1 -0.000147343 0.000113147 -0.000204856 7 1 0.000066715 -0.000027754 0.000056762 8 1 0.000144117 0.000053350 -0.000179431 9 1 -0.000011573 0.000214226 0.000144666 10 1 -0.000176239 -0.000001495 -0.000055649 11 1 -0.000213833 -0.000279567 0.000027199 12 1 0.000018012 0.000179470 0.000119012 ------------------------------------------------------------------- Cartesian Forces: Max 0.001067678 RMS 0.000330900 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. 93 basis functions, 192 primitive gaussians, 93 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 236.2420880560 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 93 RedAO= T NBF= 93 NBsUse= 93 1.00D-06 NBFU= 93 The nuclear repulsion energy is now 236.2420880560 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) = -571.463495663 A.U. after 9 cycles Convg = 0.7827D-08 -V/T = 2.0053 S**2 = 0.0000 Range of M.O.s used for correlation: 1 93 NBasis= 93 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 93 NOA= 24 NOB= 24 NVA= 69 NVB= 69 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 5.38D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 52.48 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.85672 -14.34109 -10.23991 -10.22318 -10.21083 Alpha occ. eigenvalues -- -7.91848 -5.88345 -5.88019 -5.87293 -0.93487 Alpha occ. eigenvalues -- -0.76530 -0.73247 -0.61755 -0.58881 -0.51715 Alpha occ. eigenvalues -- -0.45788 -0.44867 -0.41448 -0.39183 -0.36909 Alpha occ. eigenvalues -- -0.35519 -0.31574 -0.24452 -0.21424 Alpha virt. eigenvalues -- 0.02962 0.06016 0.08814 0.12063 0.13447 Alpha virt. eigenvalues -- 0.13837 0.16041 0.16478 0.19109 0.20377 Alpha virt. eigenvalues -- 0.22311 0.27237 0.37867 0.40622 0.41088 Alpha virt. eigenvalues -- 0.41489 0.50939 0.52491 0.54907 0.56827 Alpha virt. eigenvalues -- 0.59062 0.59769 0.61881 0.66508 0.71669 Alpha virt. eigenvalues -- 0.78593 0.79941 0.80937 0.85430 0.87012 Alpha virt. eigenvalues -- 0.88038 0.88198 0.91003 0.92243 0.93364 Alpha virt. eigenvalues -- 0.94214 0.95301 0.99510 1.06510 1.13260 Alpha virt. eigenvalues -- 1.14942 1.31160 1.37675 1.45616 1.51341 Alpha virt. eigenvalues -- 1.65483 1.70003 1.82580 1.88895 1.94342 Alpha virt. eigenvalues -- 1.96119 2.01423 2.05177 2.07105 2.15214 Alpha virt. eigenvalues -- 2.18981 2.20365 2.31703 2.34548 2.41369 Alpha virt. eigenvalues -- 2.45621 2.59193 2.61594 2.79389 3.87119 Alpha virt. eigenvalues -- 3.96149 4.17133 4.28983 4.43157 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.748554 0.257736 -0.067336 -0.053567 0.279519 -0.050918 2 C 0.257736 5.108547 0.325292 -0.083630 -0.025926 0.000758 3 N -0.067336 0.325292 6.803468 0.353025 -0.087911 0.000724 4 C -0.053567 -0.083630 0.353025 4.950049 0.321479 -0.027875 5 C 0.279519 -0.025926 -0.087911 0.321479 5.307174 0.361365 6 H -0.050918 0.000758 0.000724 -0.027875 0.361365 0.580317 7 H -0.000498 -0.004170 -0.043854 0.388175 -0.055703 0.004737 8 H -0.061963 0.369232 -0.042955 -0.003667 -0.002053 -0.000183 9 H -0.039620 0.002145 0.004874 -0.019206 0.355585 -0.039708 10 H 0.004249 0.007454 -0.031755 0.372810 -0.032306 -0.005166 11 H 0.002105 -0.045280 0.313634 -0.044854 -0.002957 0.001618 12 H -0.040794 0.365366 -0.023216 0.007365 0.002064 0.000122 7 8 9 10 11 12 1 S -0.000498 -0.061963 -0.039620 0.004249 0.002105 -0.040794 2 C -0.004170 0.369232 0.002145 0.007454 -0.045280 0.365366 3 N -0.043854 -0.042955 0.004874 -0.031755 0.313634 -0.023216 4 C 0.388175 -0.003667 -0.019206 0.372810 -0.044854 0.007365 5 C -0.055703 -0.002053 0.355585 -0.032306 -0.002957 0.002064 6 H 0.004737 -0.000183 -0.039708 -0.005166 0.001618 0.000122 7 H 0.570349 0.004977 -0.003793 -0.031743 0.006713 -0.000026 8 H 0.004977 0.588788 0.000404 -0.000223 0.006857 -0.038989 9 H -0.003793 0.000404 0.553689 0.001101 0.000032 -0.000104 10 H -0.031743 -0.000223 0.001101 0.560379 -0.005669 -0.000225 11 H 0.006713 0.006857 0.000032 -0.005669 0.468026 -0.007582 12 H -0.000026 -0.038989 -0.000104 -0.000225 -0.007582 0.568480 Mulliken atomic charges: 1 1 S 0.022533 2 C -0.277524 3 N -0.503989 4 C -0.160104 5 C -0.420330 6 H 0.174208 7 H 0.164836 8 H 0.179775 9 H 0.184602 10 H 0.161095 11 H 0.307359 12 H 0.167539 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.022533 2 C 0.069790 3 N -0.196631 4 C 0.165827 5 C -0.061520 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S -0.301797 2 C 0.500659 3 N -0.540366 4 C 0.322407 5 C 0.107631 6 H -0.049692 7 H -0.033915 8 H -0.063544 9 H -0.015473 10 H -0.019877 11 H 0.123491 12 H -0.029524 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S -0.301797 2 C 0.407591 3 N -0.416876 4 C 0.268615 5 C 0.042467 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 480.6956 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5979 Y= 0.8232 Z= -0.5567 Tot= 1.8817 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.4474 YY= -35.1272 ZZ= -37.0699 XY= -2.5658 XZ= 1.2260 YZ= 0.4455 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.8992 YY= 3.4210 ZZ= 1.4783 XY= -2.5658 XZ= 1.2260 YZ= 0.4455 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.1737 YYY= -0.5010 ZZZ= -2.1416 XYY= 3.2930 XXY= 5.2758 XXZ= -2.3656 XZZ= -6.3410 YZZ= -1.2850 YYZ= -0.8777 XYZ= -1.0143 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -338.1310 YYYY= -242.8898 ZZZZ= -70.8936 XXXY= -11.5416 XXXZ= 4.5773 YYYX= -3.0908 YYYZ= 4.0350 ZZZX= 3.7921 ZZZY= 0.7464 XXYY= -97.4522 XXZZ= -67.0451 YYZZ= -50.0650 XXYZ= 0.3830 YYXZ= 1.6718 ZZXY= 1.8472 N-N= 2.362420880560D+02 E-N=-1.820559023480D+03 KE= 5.684677807874D+02 Exact polarizability: 57.617 -1.557 56.443 0.527 -0.204 43.387 Approx polarizability: 86.256 -0.223 82.044 1.534 -0.384 64.686 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000120832 -0.000586463 0.000039573 2 6 0.000576557 0.000891213 -0.000243369 3 7 -0.000546091 -0.001010551 -0.000006970 4 6 0.000130093 0.000592155 0.000218593 5 6 -0.000361694 0.000413631 -0.000110837 6 1 0.000121461 -0.000095403 0.000179125 7 1 -0.000038070 0.000026790 -0.000023503 8 1 -0.000125404 -0.000084761 0.000168795 9 1 0.000031826 -0.000194293 -0.000152636 10 1 0.000179981 0.000008831 0.000088249 11 1 0.000193564 0.000258408 -0.000005138 12 1 -0.000041391 -0.000219556 -0.000151882 ------------------------------------------------------------------- Cartesian Forces: Max 0.001010551 RMS 0.000332694 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. 93 basis functions, 192 primitive gaussians, 93 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 236.2420880560 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 93 RedAO= T NBF= 93 NBsUse= 93 1.00D-06 NBFU= 93 The nuclear repulsion energy is now 236.2420880560 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) = -571.463475109 A.U. after 9 cycles Convg = 0.7700D-08 -V/T = 2.0053 S**2 = 0.0000 Range of M.O.s used for correlation: 1 93 NBasis= 93 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 93 NOA= 24 NOB= 24 NVA= 69 NVB= 69 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.58D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 52.52 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.85678 -14.33974 -10.23801 -10.22524 -10.21313 Alpha occ. eigenvalues -- -7.91855 -5.88352 -5.88025 -5.87299 -0.93402 Alpha occ. eigenvalues -- -0.76644 -0.73223 -0.61751 -0.58959 -0.51628 Alpha occ. eigenvalues -- -0.45982 -0.44884 -0.41461 -0.39087 -0.37059 Alpha occ. eigenvalues -- -0.35597 -0.31628 -0.24359 -0.21437 Alpha virt. eigenvalues -- 0.02970 0.06090 0.08901 0.11738 0.13483 Alpha virt. eigenvalues -- 0.14003 0.15958 0.16346 0.18868 0.20373 Alpha virt. eigenvalues -- 0.22175 0.27226 0.37858 0.40654 0.40957 Alpha virt. eigenvalues -- 0.41562 0.50912 0.52487 0.54798 0.56764 Alpha virt. eigenvalues -- 0.58828 0.59683 0.62098 0.66360 0.71829 Alpha virt. eigenvalues -- 0.78503 0.79967 0.81038 0.85423 0.86893 Alpha virt. eigenvalues -- 0.87902 0.88190 0.90832 0.92308 0.93494 Alpha virt. eigenvalues -- 0.94189 0.95264 0.99454 1.06562 1.13276 Alpha virt. eigenvalues -- 1.14854 1.31148 1.37618 1.45594 1.51462 Alpha virt. eigenvalues -- 1.65359 1.69932 1.82485 1.88856 1.94404 Alpha virt. eigenvalues -- 1.95991 2.01404 2.05216 2.07118 2.15182 Alpha virt. eigenvalues -- 2.18946 2.20270 2.31733 2.34530 2.41307 Alpha virt. eigenvalues -- 2.45619 2.59130 2.61617 2.79441 3.87217 Alpha virt. eigenvalues -- 3.96175 4.16986 4.29124 4.42941 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.748424 0.256737 -0.066949 -0.053840 0.280059 -0.050002 2 C 0.256737 5.106329 0.326479 -0.084291 -0.025956 0.000723 3 N -0.066949 0.326479 6.795040 0.356158 -0.088106 0.000660 4 C -0.053840 -0.084291 0.356158 4.949031 0.319419 -0.027536 5 C 0.280059 -0.025956 -0.088106 0.319419 5.313821 0.361551 6 H -0.050002 0.000723 0.000660 -0.027536 0.361551 0.577301 7 H -0.000455 -0.004123 -0.044500 0.386284 -0.057117 0.004811 8 H -0.063035 0.368786 -0.043291 -0.003752 -0.002069 -0.000184 9 H -0.040828 0.002275 0.005030 -0.019429 0.351770 -0.041046 10 H 0.004239 0.007473 -0.031469 0.372315 -0.032462 -0.005132 11 H 0.001982 -0.044480 0.315544 -0.044369 -0.002925 0.001550 12 H -0.039732 0.368123 -0.022723 0.007265 0.001964 0.000123 7 8 9 10 11 12 1 S -0.000455 -0.063035 -0.040828 0.004239 0.001982 -0.039732 2 C -0.004123 0.368786 0.002275 0.007473 -0.044480 0.368123 3 N -0.044500 -0.043291 0.005030 -0.031469 0.315544 -0.022723 4 C 0.386284 -0.003752 -0.019429 0.372315 -0.044369 0.007265 5 C -0.057117 -0.002069 0.351770 -0.032462 -0.002925 0.001964 6 H 0.004811 -0.000184 -0.041046 -0.005132 0.001550 0.000123 7 H 0.584469 0.005144 -0.003885 -0.032845 0.006719 -0.000030 8 H 0.005144 0.593336 0.000413 -0.000230 0.006744 -0.037839 9 H -0.003885 0.000413 0.573397 0.001184 0.000035 -0.000104 10 H -0.032845 -0.000230 0.001184 0.563765 -0.005630 -0.000217 11 H 0.006719 0.006744 0.000035 -0.005630 0.457788 -0.007263 12 H -0.000030 -0.037839 -0.000104 -0.000217 -0.007263 0.549871 Mulliken atomic charges: 1 1 S 0.023401 2 C -0.278077 3 N -0.501873 4 C -0.157254 5 C -0.419948 6 H 0.177180 7 H 0.155528 8 H 0.175977 9 H 0.171190 10 H 0.159010 11 H 0.314305 12 H 0.180561 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.023401 2 C 0.078461 3 N -0.187568 4 C 0.157284 5 C -0.071579 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S -0.301705 2 C 0.501283 3 N -0.541552 4 C 0.327169 5 C 0.107490 6 H -0.048460 7 H -0.041827 8 H -0.065658 9 H -0.027619 10 H -0.022721 11 H 0.131448 12 H -0.017847 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S -0.301705 2 C 0.417777 3 N -0.410104 4 C 0.262621 5 C 0.031411 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 480.7345 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5931 Y= 0.5530 Z= -0.7642 Tot= 1.8514 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.4666 YY= -35.1370 ZZ= -37.0932 XY= -2.5609 XZ= 1.2730 YZ= 0.4356 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.9010 YY= 3.4286 ZZ= 1.4724 XY= -2.5609 XZ= 1.2730 YZ= 0.4356 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.0982 YYY= -1.8857 ZZZ= -2.6606 XYY= 3.3047 XXY= 4.8490 XXZ= -2.6881 XZZ= -6.3125 YZZ= -1.5011 YYZ= -1.3136 XYZ= -1.0199 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -338.3317 YYYY= -242.8921 ZZZZ= -71.0245 XXXY= -11.4374 XXXZ= 4.7435 YYYX= -3.1649 YYYZ= 3.9619 ZZZX= 4.0209 ZZZY= 0.7145 XXYY= -97.5293 XXZZ= -67.1044 YYZZ= -50.1323 XXYZ= 0.3716 YYXZ= 1.6838 ZZXY= 1.9284 N-N= 2.362420880560D+02 E-N=-1.820549230700D+03 KE= 5.684672053119D+02 Exact polarizability: 57.676 -1.508 56.485 0.520 -0.194 43.404 Approx polarizability: 86.374 -0.157 82.163 1.556 -0.351 64.699 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000224 -0.000033551 0.000465452 2 6 0.000035365 0.000159782 -0.000488291 3 7 0.000171826 0.000190870 0.000278201 4 6 0.000003219 -0.000105513 -0.000496519 5 6 -0.000086683 0.000023392 -0.000249283 6 1 0.000044261 -0.000128607 0.000150186 7 1 0.000009579 -0.000033128 0.000292498 8 1 -0.000063431 -0.000108458 0.000184098 9 1 0.000022244 0.000121882 -0.000019008 10 1 0.000072083 -0.000029800 -0.000056990 11 1 -0.000196855 -0.000144945 0.000011705 12 1 -0.000011385 0.000088077 -0.000072047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000496519 RMS 0.000184820 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. 93 basis functions, 192 primitive gaussians, 93 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 236.2420880560 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 93 RedAO= T NBF= 93 NBsUse= 93 1.00D-06 NBFU= 93 The nuclear repulsion energy is now 236.2420880560 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) = -571.462648702 A.U. after 9 cycles Convg = 0.7926D-08 -V/T = 2.0053 S**2 = 0.0000 Range of M.O.s used for correlation: 1 93 NBasis= 93 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 93 NOA= 24 NOB= 24 NVA= 69 NVB= 69 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.53D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 52.52 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.85682 -14.34076 -10.23740 -10.22413 -10.21351 Alpha occ. eigenvalues -- -7.91859 -5.88356 -5.88029 -5.87304 -0.93455 Alpha occ. eigenvalues -- -0.76670 -0.73183 -0.61715 -0.58970 -0.51685 Alpha occ. eigenvalues -- -0.45928 -0.44835 -0.41455 -0.39093 -0.36987 Alpha occ. eigenvalues -- -0.35599 -0.31622 -0.24387 -0.21442 Alpha virt. eigenvalues -- 0.02977 0.05896 0.08737 0.12090 0.13203 Alpha virt. eigenvalues -- 0.14015 0.16007 0.16520 0.18995 0.20366 Alpha virt. eigenvalues -- 0.22163 0.27283 0.37837 0.40440 0.41249 Alpha virt. eigenvalues -- 0.41462 0.50951 0.52515 0.54770 0.56869 Alpha virt. eigenvalues -- 0.58822 0.59721 0.62176 0.66353 0.71737 Alpha virt. eigenvalues -- 0.78574 0.80041 0.80983 0.85546 0.86905 Alpha virt. eigenvalues -- 0.87752 0.88211 0.90999 0.92181 0.93273 Alpha virt. eigenvalues -- 0.94274 0.95326 0.99459 1.06588 1.13249 Alpha virt. eigenvalues -- 1.14907 1.31168 1.37641 1.45581 1.51416 Alpha virt. eigenvalues -- 1.65438 1.69939 1.82509 1.88826 1.94407 Alpha virt. eigenvalues -- 1.96023 2.01410 2.05242 2.07152 2.15211 Alpha virt. eigenvalues -- 2.18965 2.20266 2.31740 2.34547 2.41295 Alpha virt. eigenvalues -- 2.45627 2.59139 2.61610 2.79428 3.87156 Alpha virt. eigenvalues -- 3.96145 4.17009 4.29161 4.43000 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.749702 0.256338 -0.067028 -0.054173 0.280079 -0.052454 2 C 0.256338 5.107437 0.325260 -0.082685 -0.026153 0.000877 3 N -0.067028 0.325260 6.796917 0.354740 -0.088477 0.000773 4 C -0.054173 -0.082685 0.354740 4.950986 0.318878 -0.028276 5 C 0.280079 -0.026153 -0.088477 0.318878 5.315091 0.357895 6 H -0.052454 0.000877 0.000773 -0.028276 0.357895 0.600460 7 H -0.000581 -0.003901 -0.043046 0.389646 -0.055340 0.004815 8 H -0.060478 0.371762 -0.041918 -0.003556 -0.002134 -0.000183 9 H -0.039122 0.002151 0.004894 -0.018866 0.354356 -0.041653 10 H 0.004275 0.007499 -0.032120 0.370997 -0.033336 -0.005336 11 H 0.002178 -0.045676 0.312282 -0.045542 -0.003172 0.001676 12 H -0.041113 0.366428 -0.023310 0.007317 0.002069 0.000122 7 8 9 10 11 12 1 S -0.000581 -0.060478 -0.039122 0.004275 0.002178 -0.041113 2 C -0.003901 0.371762 0.002151 0.007499 -0.045676 0.366428 3 N -0.043046 -0.041918 0.004894 -0.032120 0.312282 -0.023310 4 C 0.389646 -0.003556 -0.018866 0.370997 -0.045542 0.007317 5 C -0.055340 -0.002134 0.354356 -0.033336 -0.003172 0.002069 6 H 0.004815 -0.000183 -0.041653 -0.005336 0.001676 0.000122 7 H 0.559417 0.004800 -0.003770 -0.031658 0.006732 -0.000024 8 H 0.004800 0.569568 0.000400 -0.000218 0.006785 -0.036973 9 H -0.003770 0.000400 0.558560 0.001175 0.000037 -0.000104 10 H -0.031658 -0.000218 0.001175 0.571709 -0.005785 -0.000230 11 H 0.006732 0.006785 0.000037 -0.005785 0.475892 -0.007590 12 H -0.000024 -0.036973 -0.000104 -0.000230 -0.007590 0.561754 Mulliken atomic charges: 1 1 S 0.022378 2 C -0.279337 3 N -0.498968 4 C -0.159465 5 C -0.419756 6 H 0.161284 7 H 0.172910 8 H 0.192144 9 H 0.181943 10 H 0.153031 11 H 0.302183 12 H 0.171653 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.022378 2 C 0.084460 3 N -0.196785 4 C 0.166476 5 C -0.076530 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S -0.302537 2 C 0.498817 3 N -0.534930 4 C 0.322857 5 C 0.109179 6 H -0.061733 7 H -0.027683 8 H -0.051657 9 H -0.019354 10 H -0.026499 11 H 0.117983 12 H -0.024443 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S -0.302537 2 C 0.422716 3 N -0.416946 4 C 0.268675 5 C 0.028092 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 480.7385 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5878 Y= 0.5510 Z= -0.3474 Tot= 1.7162 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.4994 YY= -35.1531 ZZ= -37.0498 XY= -2.5669 XZ= 1.1786 YZ= 0.4622 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.9320 YY= 3.4143 ZZ= 1.5177 XY= -2.5669 XZ= 1.1786 YZ= 0.4622 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.0180 YYY= -1.7950 ZZZ= -1.5551 XYY= 3.3437 XXY= 4.8638 XXZ= -2.0356 XZZ= -6.3678 YZZ= -1.5874 YYZ= -0.4993 XYZ= -1.0272 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -338.6590 YYYY= -243.0051 ZZZZ= -70.7647 XXXY= -11.4304 XXXZ= 4.3981 YYYX= -3.0051 YYYZ= 4.1285 ZZZX= 3.5922 ZZZY= 0.7578 XXYY= -97.6385 XXZZ= -67.0211 YYZZ= -50.0870 XXYZ= 0.4516 YYXZ= 1.5967 ZZXY= 1.7820 N-N= 2.362420880560D+02 E-N=-1.820550977881D+03 KE= 5.684689582913D+02 Exact polarizability: 57.690 -1.550 56.482 0.576 -0.212 43.388 Approx polarizability: 86.355 -0.227 82.128 1.594 -0.397 64.706 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000064233 0.000010570 -0.000474562 2 6 0.000049358 -0.000087377 0.000464138 3 7 -0.000188176 -0.000125102 -0.000267184 4 6 -0.000022795 0.000050774 0.000507769 5 6 0.000109183 -0.000028986 0.000244440 6 1 -0.000071232 0.000138978 -0.000188993 7 1 0.000016142 0.000032014 -0.000234441 8 1 0.000081223 0.000082192 -0.000178584 9 1 -0.000004803 -0.000124445 0.000009457 10 1 -0.000065406 0.000026874 0.000090320 11 1 0.000176091 0.000125480 -0.000015635 12 1 -0.000015353 -0.000100972 0.000043275 ------------------------------------------------------------------- Cartesian Forces: Max 0.000507769 RMS 0.000179543 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= 3 J= 1 Difference= 2.5389038007D-04 Isotropic polarizability= 52.52 Bohr**3. 1 2 3 1 0.576849D+02 2 -0.152913D+01 0.564840D+02 3 0.547665D+00 -0.203050D+00 0.433948D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 6.8730560550D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 4 D= 5.4885327013D-04 Max difference in off-diagonal hyperpolarizabilities= 8.2810314113D-03 YXX Final packed hyperpolarizability: K= 1 block: 1 1 0.115207D+03 K= 2 block: 1 2 1 0.357064D+02 2 0.143922D+02 0.231008D+02 K= 3 block: 1 2 3 1 -0.376682D+01 2 0.111034D+02 0.807035D+00 3 -0.147867D+02 0.461154D+01 0.419570D+01 Full mass-weighted force constant matrix: Low frequencies --- -17.9284 -0.0014 0.0005 0.0012 11.9262 26.6747 Low frequencies --- 126.1432 326.4991 478.3800 Diagonal vibrational polarizability: 8.6807122 3.9231583 9.0492311 Diagonal vibrational hyperpolarizability: -72.2452341 -9.3953409 5.2144303 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 -- 126.1335 326.4902 478.3791 Red. masses -- 2.2375 1.7813 7.1553 Frc consts -- 0.0210 0.1119 0.9648 IR Inten -- 4.0356 7.3095 8.4514 Raman Activ -- 0.7762 0.6056 13.7936 Depolar (P) -- 0.6710 0.7130 0.4146 Depolar (U) -- 0.8031 0.8325 0.5862 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.02 0.11 0.01 0.00 0.01 0.34 0.06 0.00 2 6 0.00 -0.04 -0.16 0.06 -0.04 -0.10 -0.22 0.08 -0.04 3 7 -0.03 0.02 0.04 -0.04 -0.04 0.16 -0.24 0.00 -0.01 4 6 0.05 0.01 0.09 -0.05 0.06 -0.11 -0.21 -0.05 0.03 5 6 -0.02 -0.03 -0.19 0.04 0.02 0.04 -0.08 -0.19 0.04 6 1 -0.13 -0.30 -0.31 0.15 0.13 0.09 -0.16 -0.30 0.00 7 1 0.29 -0.02 0.12 -0.29 0.33 -0.13 -0.33 -0.04 0.01 8 1 0.08 -0.28 -0.22 0.24 -0.28 -0.16 -0.16 0.35 0.03 9 1 0.03 0.16 -0.43 -0.01 -0.07 0.15 -0.16 -0.06 -0.08 10 1 -0.03 0.02 0.28 0.06 -0.02 -0.42 -0.08 0.09 -0.06 11 1 -0.18 0.07 0.05 -0.32 -0.23 0.18 -0.38 -0.03 0.00 12 1 -0.03 0.10 -0.37 -0.02 0.09 -0.32 -0.27 -0.05 0.13 4 5 6 A A A Frequencies -- 549.3295 662.8775 698.1334 Red. masses -- 3.3873 3.1833 3.5122 Frc consts -- 0.6022 0.8241 1.0086 IR Inten -- 10.1663 23.4929 4.1032 Raman Activ -- 7.0053 9.2761 12.6202 Depolar (P) -- 0.5829 0.2405 0.1604 Depolar (U) -- 0.7365 0.3877 0.2764 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 0.13 0.00 -0.03 -0.07 0.03 -0.10 0.11 -0.02 2 6 -0.18 -0.13 0.02 0.15 0.33 -0.07 0.02 0.06 -0.01 3 7 -0.12 -0.12 0.00 -0.15 -0.08 0.00 -0.01 0.02 -0.01 4 6 0.18 -0.09 -0.07 0.03 -0.06 -0.04 0.04 0.00 0.05 5 6 0.17 0.05 -0.01 0.04 -0.01 -0.01 0.17 -0.35 0.07 6 1 0.26 0.33 0.10 0.17 0.10 0.04 -0.02 -0.52 0.00 7 1 0.47 -0.18 -0.04 0.30 -0.19 -0.01 -0.34 0.11 0.00 8 1 -0.13 0.03 0.06 0.09 0.44 -0.04 0.02 0.09 0.00 9 1 -0.03 -0.12 0.25 -0.05 -0.10 0.12 0.25 -0.16 -0.18 10 1 0.11 0.02 0.22 -0.03 0.07 0.26 0.34 0.18 -0.31 11 1 -0.30 -0.30 0.01 -0.41 -0.22 0.00 0.11 0.15 -0.02 12 1 -0.08 -0.16 0.10 0.26 0.21 0.14 0.07 0.05 0.02 7 8 9 A A A Frequencies -- 846.6950 872.9759 929.7270 Red. masses -- 1.8093 1.5347 2.4949 Frc consts -- 0.7642 0.6891 1.2706 IR Inten -- 159.1288 4.5668 10.0942 Raman Activ -- 3.0526 4.2387 4.2967 Depolar (P) -- 0.5162 0.3738 0.5677 Depolar (U) -- 0.6809 0.5442 0.7242 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 0.00 0.01 -0.01 -0.01 0.00 0.01 -0.01 -0.01 2 6 -0.05 0.00 -0.06 0.00 -0.03 -0.06 0.00 0.01 0.03 3 7 0.18 0.12 0.01 -0.02 -0.08 -0.03 -0.05 0.02 0.01 4 6 0.02 -0.04 -0.03 0.03 0.00 0.06 0.26 0.02 -0.08 5 6 -0.04 -0.05 0.01 0.05 0.14 0.08 -0.20 -0.04 0.10 6 1 -0.06 -0.03 0.02 -0.17 -0.34 -0.12 -0.27 -0.24 0.02 7 1 0.06 -0.06 -0.01 -0.32 0.03 0.02 0.10 0.06 -0.10 8 1 -0.04 0.32 0.03 -0.05 0.27 0.02 -0.02 -0.14 -0.01 9 1 -0.07 -0.08 0.04 0.16 0.48 -0.34 -0.60 0.18 -0.01 10 1 -0.05 -0.11 0.02 0.16 -0.03 -0.23 0.44 0.24 -0.16 11 1 -0.70 -0.42 0.08 -0.23 -0.10 -0.02 0.02 -0.02 0.00 12 1 -0.22 -0.21 0.17 0.09 -0.20 0.21 0.04 0.11 -0.08 10 11 12 A A A Frequencies -- 947.9543 981.4836 1063.1237 Red. masses -- 1.6064 1.9340 1.2205 Frc consts -- 0.8505 1.0977 0.8127 IR Inten -- 28.7862 1.2477 3.6612 Raman Activ -- 3.0715 2.1119 4.4160 Depolar (P) -- 0.7475 0.3480 0.6568 Depolar (U) -- 0.8555 0.5163 0.7928 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.01 0.02 0.00 0.01 -0.01 0.01 0.00 0.01 2 6 0.08 -0.09 -0.10 0.10 -0.11 0.06 -0.02 0.02 0.06 3 7 -0.04 -0.04 0.00 -0.03 -0.01 -0.07 0.01 -0.02 -0.06 4 6 0.04 0.11 0.04 -0.08 0.18 -0.04 0.03 0.02 0.06 5 6 -0.08 -0.04 -0.06 -0.02 -0.05 0.08 -0.03 0.00 -0.06 6 1 -0.07 0.28 0.08 0.13 -0.27 -0.01 -0.44 0.32 0.07 7 1 0.01 0.24 0.03 0.26 -0.17 -0.01 -0.22 0.00 0.03 8 1 0.07 0.47 0.05 0.05 -0.16 0.05 -0.17 -0.21 -0.01 9 1 0.06 -0.29 0.18 0.09 0.08 -0.10 0.39 -0.26 0.08 10 1 0.08 0.10 -0.05 -0.17 0.41 0.42 0.19 0.12 -0.13 11 1 0.09 0.25 -0.02 -0.29 -0.40 -0.06 -0.28 -0.22 -0.03 12 1 -0.05 -0.46 0.37 0.23 -0.06 0.05 0.29 0.21 -0.08 13 14 15 A A A Frequencies -- 1129.2730 1140.3241 1206.8672 Red. masses -- 1.2744 2.8028 1.2937 Frc consts -- 0.9575 2.1474 1.1102 IR Inten -- 2.3500 16.6704 13.3838 Raman Activ -- 5.0478 5.0424 8.4261 Depolar (P) -- 0.6758 0.7427 0.6229 Depolar (U) -- 0.8065 0.8523 0.7676 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.01 0.00 0.01 0.01 0.01 0.01 0.00 2 6 -0.06 0.06 -0.03 0.19 -0.09 0.07 0.01 0.00 -0.01 3 7 0.04 -0.08 0.02 -0.15 0.20 -0.01 -0.04 0.02 0.03 4 6 0.02 0.05 -0.05 -0.01 -0.18 -0.07 0.06 -0.01 -0.08 5 6 -0.02 0.00 0.03 0.03 0.05 -0.02 -0.09 -0.01 0.07 6 1 -0.30 0.00 0.03 -0.32 0.09 0.00 0.04 -0.18 0.00 7 1 0.03 -0.25 -0.06 -0.19 -0.43 -0.09 0.21 0.09 -0.06 8 1 0.39 0.10 0.00 0.30 -0.10 0.07 -0.24 -0.02 -0.02 9 1 0.37 -0.03 -0.07 0.27 -0.01 -0.04 0.68 -0.10 -0.10 10 1 0.01 0.15 0.10 0.20 0.19 -0.03 -0.27 -0.47 -0.02 11 1 0.36 -0.27 0.00 -0.09 0.04 -0.01 -0.01 0.17 0.02 12 1 -0.52 -0.01 -0.12 -0.42 -0.25 0.04 0.13 0.01 0.03 16 17 18 A A A Frequencies -- 1273.5333 1306.1018 1344.1957 Red. masses -- 1.2654 1.2194 1.3643 Frc consts -- 1.2092 1.2256 1.4524 IR Inten -- 21.6610 13.2743 3.4486 Raman Activ -- 6.2309 3.8178 7.5401 Depolar (P) -- 0.7459 0.6392 0.6831 Depolar (U) -- 0.8545 0.7799 0.8117 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.05 -0.04 -0.03 -0.06 -0.03 0.02 0.05 0.02 0.07 3 7 -0.01 0.05 0.04 -0.03 0.04 -0.04 -0.04 -0.02 -0.10 4 6 -0.01 0.03 -0.07 0.04 -0.01 0.05 0.04 0.06 0.05 5 6 0.08 -0.03 0.02 -0.06 0.01 -0.02 0.05 -0.03 0.01 6 1 -0.61 0.11 0.08 0.46 -0.07 -0.05 -0.24 0.04 0.04 7 1 0.06 -0.14 -0.06 -0.17 -0.05 0.02 0.08 0.36 0.06 8 1 0.25 0.21 0.04 0.72 0.18 0.10 0.26 -0.15 0.03 9 1 -0.19 0.10 -0.02 0.12 -0.09 0.02 -0.21 0.05 0.02 10 1 -0.22 -0.19 0.08 0.03 -0.13 -0.08 -0.29 -0.56 -0.08 11 1 0.12 0.06 0.03 -0.01 -0.11 -0.04 -0.20 -0.07 -0.10 12 1 0.53 0.08 0.04 0.29 0.15 -0.07 -0.41 -0.03 -0.07 19 20 21 A A A Frequencies -- 1375.2457 1502.3905 1512.7600 Red. masses -- 1.2215 1.1622 1.0790 Frc consts -- 1.3611 1.5456 1.4548 IR Inten -- 10.0877 6.6826 1.8549 Raman Activ -- 5.5643 2.1206 21.5040 Depolar (P) -- 0.7398 0.7468 0.7472 Depolar (U) -- 0.8505 0.8550 0.8553 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 6 0.03 0.01 -0.02 0.00 0.02 -0.05 0.01 -0.02 0.00 3 7 -0.02 0.01 0.03 -0.04 0.07 0.00 -0.01 0.01 0.00 4 6 0.07 0.10 0.02 -0.02 -0.02 0.05 0.05 -0.04 -0.03 5 6 0.00 -0.02 -0.04 0.00 0.01 0.00 0.01 0.03 -0.01 6 1 0.16 0.01 -0.02 -0.01 -0.08 -0.04 -0.09 -0.26 -0.12 7 1 -0.50 -0.65 -0.06 0.18 0.19 0.08 -0.45 0.40 -0.06 8 1 -0.26 -0.08 -0.05 -0.10 -0.20 -0.11 -0.12 0.21 0.05 9 1 -0.16 -0.04 0.04 -0.02 -0.06 0.08 -0.01 -0.18 0.22 10 1 -0.20 -0.33 0.02 0.05 -0.10 -0.16 -0.17 0.09 0.53 11 1 0.08 -0.12 0.02 0.46 -0.69 -0.03 0.11 -0.15 -0.01 12 1 -0.05 -0.07 0.06 0.13 -0.17 0.25 -0.02 0.10 -0.18 22 23 24 A A A Frequencies -- 1526.3519 1532.7825 3065.4754 Red. masses -- 1.0968 1.1080 1.0618 Frc consts -- 1.5055 1.5337 5.8788 IR Inten -- 2.7640 1.3647 34.0342 Raman Activ -- 5.2405 16.1735 89.8153 Depolar (P) -- 0.6364 0.6132 0.1477 Depolar (U) -- 0.7778 0.7602 0.2574 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 6 -0.03 0.03 0.00 0.04 -0.06 0.02 0.00 0.00 0.00 3 7 0.02 -0.02 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 4 6 -0.01 0.02 -0.01 -0.03 0.03 0.03 0.04 -0.02 -0.05 5 6 0.02 0.06 -0.02 0.01 0.03 -0.01 0.00 0.00 0.01 6 1 -0.17 -0.52 -0.23 -0.06 -0.22 -0.10 0.00 0.01 -0.03 7 1 0.08 -0.14 -0.01 0.29 -0.19 0.06 -0.09 -0.03 0.85 8 1 0.18 -0.28 -0.07 -0.24 0.48 0.14 0.00 0.01 -0.05 9 1 -0.04 -0.36 0.45 -0.04 -0.15 0.20 -0.02 -0.07 -0.06 10 1 0.03 0.02 -0.09 0.09 -0.09 -0.35 -0.39 0.25 -0.21 11 1 -0.14 0.24 0.01 0.06 -0.12 -0.01 0.00 0.00 -0.01 12 1 0.04 -0.13 0.24 -0.09 0.26 -0.45 -0.01 0.02 0.02 25 26 27 A A A Frequencies -- 3074.6385 3093.4639 3116.1058 Red. masses -- 1.0609 1.0599 1.1026 Frc consts -- 5.9091 5.9760 6.3081 IR Inten -- 29.6155 36.8682 19.3213 Raman Activ -- 97.4927 114.4418 100.9871 Depolar (P) -- 0.1661 0.1355 0.3997 Depolar (U) -- 0.2848 0.2387 0.5711 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 6 0.00 0.00 0.00 -0.01 0.05 -0.05 0.00 0.00 0.00 3 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 -0.01 0.01 0.00 0.00 0.00 -0.05 0.03 -0.06 5 6 0.01 0.06 -0.04 0.00 0.00 0.00 0.01 0.02 0.03 6 1 0.01 -0.30 0.79 0.00 0.01 -0.02 0.00 0.03 -0.07 7 1 0.01 0.00 -0.09 -0.01 0.00 0.06 -0.05 -0.01 0.41 8 1 0.00 0.00 0.01 -0.03 -0.21 0.83 0.00 0.01 -0.03 9 1 -0.11 -0.35 -0.34 0.00 -0.01 -0.01 -0.10 -0.30 -0.27 10 1 -0.09 0.06 -0.05 0.00 0.00 0.00 0.62 -0.39 0.31 11 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 12 1 0.00 -0.01 -0.01 0.12 -0.38 -0.30 0.00 0.01 0.01 28 29 30 A A A Frequencies -- 3133.5020 3158.8726 3481.5122 Red. masses -- 1.1085 1.1095 1.0743 Frc consts -- 6.4131 6.5229 7.6720 IR Inten -- 22.0740 10.4759 0.0439 Raman Activ -- 82.6971 83.4963 78.0150 Depolar (P) -- 0.7262 0.6542 0.2808 Depolar (U) -- 0.8414 0.7909 0.4385 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 6 0.00 0.00 0.00 -0.02 0.05 0.08 0.00 0.00 0.00 3 7 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.07 4 6 0.02 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 0.03 0.08 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.20 -0.46 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.04 0.01 -0.27 0.00 0.00 0.00 0.00 0.00 -0.02 8 1 0.00 0.00 -0.01 0.01 0.13 -0.47 0.00 0.00 -0.02 9 1 -0.18 -0.55 -0.49 0.00 0.01 0.01 0.00 0.00 0.00 10 1 -0.23 0.15 -0.12 0.00 0.00 0.00 -0.01 0.01 -0.01 11 1 0.00 0.00 0.01 0.00 0.00 0.03 -0.07 0.00 -0.99 12 1 0.00 0.00 0.00 0.20 -0.68 -0.49 0.01 -0.01 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 7 and mass 14.00307 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Molecular mass: 89.02992 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 288.11000 416.09983 641.95020 X 0.99812 -0.06123 0.00123 Y 0.06124 0.99812 -0.00172 Z -0.00113 0.00179 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.30063 0.20816 0.13492 Rotational constants (GHZ): 6.26407 4.33728 2.81134 Zero-point vibrational energy 271891.4 (Joules/Mol) 64.98361 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 181.48 469.75 688.28 790.36 953.73 (Kelvin) 1004.46 1218.20 1256.02 1337.67 1363.89 1412.13 1529.60 1624.77 1640.67 1736.41 1832.33 1879.19 1934.00 1978.67 2161.60 2176.52 2196.08 2205.33 4410.53 4423.71 4450.80 4483.38 4508.41 4544.91 5009.11 Zero-point correction= 0.103558 (Hartree/Particle) Thermal correction to Energy= 0.108543 Thermal correction to Enthalpy= 0.109488 Thermal correction to Gibbs Free Energy= 0.075063 Sum of electronic and zero-point Energies= -571.359426 Sum of electronic and thermal Energies= -571.354441 Sum of electronic and thermal Enthalpies= -571.353497 Sum of electronic and thermal Free Energies= -571.387921 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 68.112 17.944 72.453 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.372 Rotational 0.889 2.981 25.846 Vibrational 66.335 11.983 7.235 Vibration 1 0.611 1.927 3.004 Vibration 2 0.710 1.623 1.277 Vibration 3 0.835 1.298 0.714 Vibration 4 0.905 1.141 0.546 Q Log10(Q) Ln(Q) Total Bot 0.297516D-34 -34.526490 -79.500180 Total V=0 0.127872D+14 13.106775 30.179464 Vib (Bot) 0.907353D-47 -47.042224 -108.318723 Vib (Bot) 1 0.161781D+01 0.208928 0.481074 Vib (Bot) 2 0.573518D+00 -0.241453 -0.555966 Vib (Bot) 3 0.350097D+00 -0.455812 -1.049546 Vib (Bot) 4 0.285864D+00 -0.543841 -1.252239 Vib (V=0) 0.389979D+01 0.591041 1.360921 Vib (V=0) 1 0.219331D+01 0.341101 0.785414 Vib (V=0) 2 0.126087D+01 0.100670 0.231802 Vib (V=0) 3 0.111038D+01 0.045473 0.104705 Vib (V=0) 4 0.107595D+01 0.031792 0.073204 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.330186D+08 7.518759 17.312583 Rotational 0.993059D+05 4.996975 11.505960 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000017772 0.000003070 0.000029468 2 6 -0.000007700 0.000001204 -0.000051021 3 7 0.000028338 -0.000005796 -0.000019289 4 6 -0.000014024 -0.000007902 0.000029504 5 6 -0.000003844 0.000007760 -0.000010304 6 1 0.000013150 0.000006049 0.000006268 7 1 -0.000015022 -0.000012676 -0.000007295 8 1 -0.000010750 0.000012985 -0.000000465 9 1 -0.000005723 0.000010732 -0.000004167 10 1 -0.000009357 -0.000015837 0.000000686 11 1 -0.000002831 -0.000010085 0.000015442 12 1 0.000009991 0.000010495 0.000011173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051021 RMS 0.000015399 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 S 0.000018( 1) 0.000003( 13) 0.000029( 25) 2 C -0.000008( 2) 0.000001( 14) -0.000051( 26) 3 N 0.000028( 3) -0.000006( 15) -0.000019( 27) 4 C -0.000014( 4) -0.000008( 16) 0.000030( 28) 5 C -0.000004( 5) 0.000008( 17) -0.000010( 29) 6 H 0.000013( 6) 0.000006( 18) 0.000006( 30) 7 H -0.000015( 7) -0.000013( 19) -0.000007( 31) 8 H -0.000011( 8) 0.000013( 20) 0.000000( 32) 9 H -0.000006( 9) 0.000011( 21) -0.000004( 33) 10 H -0.000009( 10) -0.000016( 22) 0.000001( 34) 11 H -0.000003( 11) -0.000010( 23) 0.000015( 35) 12 H 0.000010( 12) 0.000010( 24) 0.000011( 36) ------------------------------------------------------------------------ Internal Forces: Max 0.000051021 RMS 0.000015399 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 --- 0.00195 0.00725 0.02294 0.03366 0.04685 Eigenvalues --- 0.04987 0.05315 0.05758 0.06607 0.07570 Eigenvalues --- 0.08500 0.09949 0.10298 0.12120 0.16233 Eigenvalues --- 0.16995 0.17218 0.20322 0.23100 0.25172 Eigenvalues --- 0.38472 0.41669 0.54646 0.65317 0.72802 Eigenvalues --- 0.74802 0.80689 0.85250 0.88604 1.04607 Angle between quadratic step and forces= 74.69 degrees. Linear search not attempted -- first point. TrRot= -0.000216 -0.001101 0.000012 1.214683 0.000335 -1.214341 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.78562 0.00002 0.00000 -0.00069 -0.00123 -1.78685 Y1 0.34935 0.00000 0.00000 -0.00358 -0.00582 0.34353 Z1 -1.71012 0.00003 0.00000 0.00018 0.00030 -1.70982 X2 -1.61653 -0.00001 0.00000 0.00012 -0.00002 -1.61655 Y2 0.43710 0.00000 0.00000 0.00119 0.00013 0.43723 Z2 1.87079 -0.00005 0.00000 -0.00003 0.00004 1.87082 X3 1.00769 0.00003 0.00000 0.00037 0.00028 1.00797 Y3 0.53025 -0.00001 0.00000 -0.00030 -0.00024 0.53000 Z3 2.59436 -0.00002 0.00000 -0.00025 -0.00052 2.59384 X4 2.39850 -0.00001 0.00000 -0.00042 -0.00016 2.39834 Y4 -1.11158 -0.00001 0.00000 -0.00078 -0.00079 -1.11238 Z4 0.85984 0.00003 0.00000 -0.00031 -0.00023 0.85961 X5 1.57950 0.00000 0.00000 0.00054 0.00028 1.57978 Y5 -0.54478 0.00001 0.00000 0.00160 0.00045 -0.54433 Z5 -1.89436 -0.00001 0.00000 0.00011 0.00011 -1.89425 X6 2.66582 0.00001 0.00000 -0.00090 -0.00178 2.66403 Y6 1.02196 0.00001 0.00000 0.00414 0.00310 1.02506 Z6 -2.69695 0.00001 0.00000 0.00297 0.00235 -2.69460 X7 1.93769 -0.00002 0.00000 -0.00233 -0.00135 1.93634 Y7 -3.07702 -0.00001 0.00000 -0.00065 -0.00067 -3.07769 Z7 1.32491 -0.00001 0.00000 -0.00153 -0.00078 1.32414 X8 -2.49306 -0.00001 0.00000 -0.00168 -0.00115 -2.49421 Y8 -1.29171 0.00001 0.00000 0.00308 0.00194 -1.28977 Z8 2.58411 0.00000 0.00000 0.00230 0.00301 2.58712 X9 1.80644 -0.00001 0.00000 0.00302 0.00319 1.80963 Y9 -2.19510 0.00001 0.00000 0.00368 0.00222 -2.19288 Z9 -3.11668 0.00000 0.00000 -0.00220 -0.00171 -3.11839 X10 4.43419 -0.00001 0.00000 -0.00028 -0.00008 4.43412 Y10 -0.85385 -0.00002 0.00000 -0.00260 -0.00183 -0.85569 Z10 1.12360 0.00000 0.00000 0.00035 0.00011 1.12371 X11 1.65216 0.00000 0.00000 0.00132 0.00058 1.65275 Y11 2.33485 -0.00001 0.00000 -0.00062 -0.00041 2.33445 Z11 2.39394 0.00002 0.00000 0.00020 -0.00072 2.39323 X12 -2.65598 0.00001 0.00000 0.00206 0.00143 -2.65455 Y12 2.07500 0.00001 0.00000 0.00314 0.00194 2.07694 Z12 2.57081 0.00001 0.00000 -0.00164 -0.00197 2.56884 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.005824 0.001800 NO RMS Displacement 0.001702 0.001200 NO Predicted change in Energy=-2.193207D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C3H7N1S1|PCUSER|16-Dec-2010|0||# B3L YP/6-31G* POP=FULL GFPRINT FREQ=RAMAN||Thiazolidine||0,1|S,-0.94490850 34,0.184869891,-0.9049546147|C,-0.8554291166,0.2313060071,0.9899777745 |N,0.5332452022,0.2805950102,1.3728759264|C,1.2692311965,-0.5882242266 ,0.4550067758|C,0.8358333074,-0.2882831637,-1.0024511839|H,1.410689231 ,0.5407989081,-1.427163365|H,1.0253797732,-1.6282863561,0.70111346|H,- 1.3192698993,-0.6835450474,1.3674527382|H,0.9559287392,-1.1615970079,- 1.6492743517|H,2.3464748822,-0.4518404547,0.594582436|H,0.874286171,1. 2355507668,1.2668195938|H,-1.4054815806,1.0980441626,1.3604116415||Ver sion=x86-Win32-G03RevB.04|State=1-A|HF=-571.4629844|RMSD=3.281e-009|RM 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MAURICE CHEVALIER Job cpu time: 0 days 0 hours 23 minutes 54.0 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 16 05:35:54 2010.