Entering Gaussian System, Link 0=g03 Input=d0003.gjf Output=d0003.log Initial command: l1.exe .\gxx.inp d0003.log /scrdir=.\ Entering Link 1 = l1.exe PID= 2736. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision B.04, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 15-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # b3lyp/6-31g* pop=full gfprint freq=raman ------------------------------------------ 1/10=4,30=1,38=1121/1,3,6; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; ----------------- 1,3,4-Thiadiazole ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -0.82393 -0.00006 -0.85484 C -0.78877 0.00009 0.88828 N 0.40293 0. 1.40774 N 1.39195 -0.00001 0.45448 C 0.91671 0.00006 -0.75554 H 1.54459 0.00006 -1.63781 H -1.69355 0.00011 1.48326 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 -0.823931 -0.000061 -0.854838 2 6 0 -0.788769 0.000087 0.888282 3 7 0 0.402933 0.000003 1.407737 4 7 0 1.391952 -0.000012 0.454477 5 6 0 0.916713 0.000058 -0.755538 6 1 0 1.544594 0.000057 -1.637810 7 1 0 -1.693554 0.000109 1.483263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.743475 0.000000 3 N 2.573799 1.299995 0.000000 4 N 2.573799 2.223450 1.373631 0.000000 5 C 1.743474 2.368716 2.223450 1.299995 0.000000 6 H 2.494585 3.438855 3.252498 2.097847 1.082884 7 H 2.494586 1.082884 2.097847 3.252498 3.438855 6 7 6 H 0.000000 7 H 4.497409 0.000000 Stoichiometry C2H2N2S Framework group C1[X(C2H2N2S)] Deg. of freedom 15 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 -1.187270 0.000000 -0.000032 2 6 0 0.092183 -1.184358 0.000071 3 7 0 1.293199 -0.686815 -0.000037 4 7 0 1.293199 0.686816 -0.000036 5 6 0 0.092182 1.184358 0.000070 6 1 0 -0.107325 2.248705 0.000086 7 1 0 -0.107323 -2.248705 0.000085 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8556856 5.4854368 3.3872735 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom S1 Shell 1 S 6 bf 1 - 1 -2.243615861167 0.000000000000 -0.000059604080 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 -2.243615861167 0.000000000000 -0.000059604080 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 -2.243615861167 0.000000000000 -0.000059604080 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 -2.243615861167 0.000000000000 -0.000059604080 0.1171670000D+00 0.1000000000D+01 0.1000000000D+01 Atom S1 Shell 5 D 1 bf 14 - 19 -2.243615861167 0.000000000000 -0.000059604080 0.6500000000D+00 0.1000000000D+01 Atom C2 Shell 6 S 6 bf 20 - 20 0.174200686529 -2.238111982319 0.000133471726 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 0.174200686529 -2.238111982319 0.000133471726 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 0.174200686529 -2.238111982319 0.000133471726 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 9 D 1 bf 29 - 34 0.174200686529 -2.238111982319 0.000133471726 0.8000000000D+00 0.1000000000D+01 Atom N3 Shell 10 S 6 bf 35 - 35 2.443791974136 -1.297892811572 -0.000069154437 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 2.443791974136 -1.297892811572 -0.000069154437 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 2.443791974136 -1.297892811572 -0.000069154437 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N3 Shell 13 D 1 bf 44 - 49 2.443791974136 -1.297892811572 -0.000069154437 0.8000000000D+00 0.1000000000D+01 Atom N4 Shell 14 S 6 bf 50 - 50 2.443791182146 1.297894414278 -0.000068314260 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 N4 Shell 15 SP 3 bf 51 - 54 2.443791182146 1.297894414278 -0.000068314260 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 N4 Shell 16 SP 1 bf 55 - 58 2.443791182146 1.297894414278 -0.000068314260 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N4 Shell 17 D 1 bf 59 - 64 2.443791182146 1.297894414278 -0.000068314260 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 18 S 6 bf 65 - 65 0.174199046902 2.238111888801 0.000132007398 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 0.174199046902 2.238111888801 0.000132007398 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 0.174199046902 2.238111888801 0.000132007398 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 21 D 1 bf 74 - 79 0.174199046902 2.238111888801 0.000132007398 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 22 S 3 bf 80 - 80 -0.202815791360 4.249435725404 0.000162951326 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 -0.202815791360 4.249435725404 0.000162951326 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 24 S 3 bf 82 - 82 -0.202810924539 -4.249436380242 0.000160120101 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 -0.202810924539 -4.249436380242 0.000160120101 0.1612777588D+00 0.1000000000D+01 There are 83 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. 83 basis functions, 172 primitive gaussians, 83 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 205.8603015745 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 83 RedAO= T NBF= 83 NBsUse= 83 1.00D-06 NBFU= 83 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) 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) 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) = -585.065663913 A.U. after 14 cycles Convg = 0.2205D-08 -V/T = 2.0051 S**2 = 0.0000 Range of M.O.s used for correlation: 1 83 NBasis= 83 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 83 NOA= 22 NOB= 22 NVA= 61 NVB= 61 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 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= 24 IRICut= 24 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 24 degrees of freedom in the 1st order CPHF. 21 vectors were produced by pass 0. AX will form 21 AO Fock derivatives at one time. 21 vectors were produced by pass 1. 21 vectors were produced by pass 2. 21 vectors were produced by pass 3. 21 vectors were produced by pass 4. 20 vectors were produced by pass 5. 6 vectors were produced by pass 6. 2 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 1.90D-15 Conv= 1.00D-12. Inverted reduced A of dimension 133 with in-core refinement. Isotropic polarizability for W= 0.000000 42.93 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -88.93782 -14.37668 -14.37648 -10.26878 -10.26877 Alpha occ. eigenvalues -- -8.00038 -5.96379 -5.96065 -5.95775 -1.03888 Alpha occ. eigenvalues -- -0.83583 -0.82031 -0.63427 -0.59872 -0.52091 Alpha occ. eigenvalues -- -0.44361 -0.43618 -0.43567 -0.31391 -0.30719 Alpha occ. eigenvalues -- -0.29555 -0.27509 Alpha virt. eigenvalues -- -0.04658 -0.00416 0.01693 0.08003 0.12110 Alpha virt. eigenvalues -- 0.12831 0.21155 0.23957 0.26435 0.34178 Alpha virt. eigenvalues -- 0.35342 0.35765 0.39134 0.53488 0.53781 Alpha virt. eigenvalues -- 0.54102 0.59144 0.66203 0.66819 0.72306 Alpha virt. eigenvalues -- 0.73732 0.75675 0.77151 0.77717 0.84010 Alpha virt. eigenvalues -- 0.84408 0.85170 0.86658 0.91161 0.93468 Alpha virt. eigenvalues -- 1.00037 1.00556 1.01514 1.21875 1.25570 Alpha virt. eigenvalues -- 1.35652 1.41802 1.46886 1.51573 1.64003 Alpha virt. eigenvalues -- 1.67843 1.82529 1.87609 1.98731 2.05323 Alpha virt. eigenvalues -- 2.16975 2.23713 2.29621 2.31692 2.36465 Alpha virt. eigenvalues -- 2.42296 2.53308 2.57099 2.61810 2.95306 Alpha virt. eigenvalues -- 2.99112 3.65046 3.89175 3.98362 4.14249 Alpha virt. eigenvalues -- 4.21849 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -88.93782 -14.37668 -14.37648 -10.26878 -10.26877 1 1 S 1S 0.99611 0.00000 0.00000 0.00000 -0.00001 2 2S 0.01488 -0.00002 0.00000 0.00000 -0.00006 3 2PX 0.00008 0.00002 0.00000 0.00000 0.00001 4 2PY 0.00000 0.00000 0.00001 -0.00003 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.02414 0.00018 0.00000 0.00000 -0.00014 7 3PX -0.00011 -0.00016 0.00000 0.00000 0.00019 8 3PY 0.00000 0.00000 -0.00005 -0.00008 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00283 -0.00073 0.00000 0.00002 0.00635 11 4PX 0.00010 -0.00030 0.00000 0.00001 0.00326 12 4PY 0.00000 0.00000 -0.00016 -0.00152 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5XX 0.00850 -0.00015 0.00000 0.00000 -0.00024 15 5YY 0.00851 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0.00000 0.00475 -0.00198 68 2PY 0.01102 0.00183 0.00000 0.00387 0.00003 69 2PZ 0.00000 0.00000 0.04487 0.00000 0.00000 70 3S 0.04865 -0.00385 0.00000 0.00762 -0.00123 71 3PX -0.00015 0.00567 0.00000 0.00092 -0.00138 72 3PY 0.00841 0.00625 0.00000 0.00199 -0.00049 73 3PZ 0.00000 0.00000 0.06473 0.00000 0.00000 74 4XX -0.00332 0.00231 0.00000 -0.00029 -0.00038 75 4YY 0.00169 -0.00070 0.00000 0.00004 0.00009 76 4ZZ -0.00206 -0.00001 0.00000 -0.00014 0.00002 77 4XY 0.00069 0.00093 0.00000 0.00017 -0.00002 78 4XZ 0.00000 0.00000 0.00252 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00038 0.00000 0.00000 80 6 H 1S 0.00118 -0.00256 0.00000 -0.00002 0.00011 81 2S 0.00482 -0.00956 0.00000 -0.00024 0.00104 82 7 H 1S 0.00006 0.00017 0.00000 0.00000 0.00000 83 2S 0.00138 0.00285 0.00000 0.00001 -0.00001 61 62 63 64 65 61 4ZZ 0.00085 62 4XY 0.00000 0.00217 63 4XZ 0.00000 0.00000 0.00190 64 4YZ 0.00000 0.00000 0.00000 0.00113 65 5 C 1S 0.00000 -0.00011 0.00000 0.00000 2.05399 66 2S -0.00063 0.00095 0.00000 0.00000 -0.01570 67 2PX -0.00078 0.00117 0.00000 0.00000 0.00000 68 2PY -0.00024 0.00055 0.00000 0.00000 0.00000 69 2PZ 0.00000 0.00000 0.00452 0.00017 0.00000 70 3S -0.00057 0.00031 0.00000 0.00000 -0.03186 71 3PX 0.00041 0.00010 0.00000 0.00000 0.00000 72 3PY -0.00013 0.00058 0.00000 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00242 0.00017 0.00000 74 4XX 0.00000 0.00020 0.00000 0.00000 -0.00132 75 4YY -0.00001 0.00002 0.00000 0.00000 -0.00178 76 4ZZ 0.00004 -0.00001 0.00000 0.00000 -0.00086 77 4XY -0.00007 0.00004 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00030 -0.00010 0.00000 79 4YZ 0.00000 0.00000 0.00012 0.00000 0.00000 80 6 H 1S 0.00000 0.00005 0.00000 0.00000 -0.00230 81 2S -0.00004 -0.00009 0.00000 0.00000 -0.00182 82 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S -0.00001 0.00002 0.00000 0.00000 0.00000 66 67 68 69 70 66 2S 0.35411 67 2PX 0.00000 0.37937 68 2PY 0.00000 0.00000 0.43215 69 2PZ 0.00000 0.00000 0.00000 0.35461 70 3S 0.25309 0.00000 0.00000 0.00000 0.32840 71 3PX 0.00000 0.06660 0.00000 0.00000 0.00000 72 3PY 0.00000 0.00000 0.09094 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.13886 0.00000 74 4XX -0.00334 0.00000 0.00000 0.00000 -0.00569 75 4YY 0.00515 0.00000 0.00000 0.00000 0.00663 76 4ZZ -0.01273 0.00000 0.00000 0.00000 -0.00814 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 6 H 1S 0.03768 0.00328 0.09390 0.00000 0.04597 81 2S 0.02138 0.00117 0.04824 0.00000 0.02776 82 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00003 83 2S 0.00009 0.00001 0.00031 0.00000 0.00059 71 72 73 74 75 71 3PX 0.05576 72 3PY 0.00000 0.06680 73 3PZ 0.00000 0.00000 0.16927 74 4XX 0.00000 0.00000 0.00000 0.00226 75 4YY 0.00000 0.00000 0.00000 -0.00051 0.00207 76 4ZZ 0.00000 0.00000 0.00000 0.00005 -0.00004 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 6 H 1S 0.00286 0.04551 0.00000 -0.00149 0.00649 81 2S 0.00156 0.03410 0.00000 -0.00368 0.00489 82 7 H 1S 0.00002 0.00006 0.00000 0.00000 0.00000 83 2S 0.00017 0.00140 0.00000 0.00000 -0.00001 76 77 78 79 80 76 4ZZ 0.00114 77 4XY 0.00000 0.00194 78 4XZ 0.00000 0.00000 0.00132 79 4YZ 0.00000 0.00000 0.00000 0.00051 80 6 H 1S -0.00073 0.00069 0.00000 0.00000 0.21153 81 2S -0.00079 0.00017 0.00000 0.00000 0.09118 82 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 81 2S 0.10684 82 7 H 1S 0.00000 0.21153 83 2S -0.00003 0.09118 0.10684 Gross orbital populations: 1 1 1 S 1S 1.99863 2 2S 1.98821 3 2PX 1.98904 4 2PY 1.98769 5 2PZ 1.99085 6 3S 1.43072 7 3PX 1.03978 8 3PY 0.85982 9 3PZ 1.12084 10 4S 0.44031 11 4PX 0.21261 12 4PY 0.12603 13 4PZ 0.52216 14 5XX 0.00084 15 5YY 0.00419 16 5ZZ -0.02178 17 5XY 0.04449 18 5XZ 0.00770 19 5YZ 0.01212 20 2 C 1S 1.99186 21 2S 0.72800 22 2PX 0.67849 23 2PY 0.75075 24 2PZ 0.58741 25 3S 0.52275 26 3PX 0.16064 27 3PY 0.24677 28 3PZ 0.42536 29 4XX 0.00749 30 4YY 0.02010 31 4ZZ -0.02627 32 4XY 0.01708 33 4XZ 0.00982 34 4YZ 0.00293 35 3 N 1S 1.99238 36 2S 0.83751 37 2PX 0.92373 38 2PY 0.74666 39 2PZ 0.68368 40 3S 0.91988 41 3PX 0.39228 42 3PY 0.24857 43 3PZ 0.44739 44 4XX -0.00834 45 4YY 0.00677 46 4ZZ -0.01684 47 4XY 0.01249 48 4XZ 0.00902 49 4YZ 0.00755 50 4 N 1S 1.99238 51 2S 0.83751 52 2PX 0.92373 53 2PY 0.74666 54 2PZ 0.68368 55 3S 0.91988 56 3PX 0.39228 57 3PY 0.24857 58 3PZ 0.44739 59 4XX -0.00834 60 4YY 0.00677 61 4ZZ -0.01684 62 4XY 0.01249 63 4XZ 0.00902 64 4YZ 0.00755 65 5 C 1S 1.99186 66 2S 0.72800 67 2PX 0.67850 68 2PY 0.75075 69 2PZ 0.58741 70 3S 0.52275 71 3PX 0.16064 72 3PY 0.24677 73 3PZ 0.42536 74 4XX 0.00749 75 4YY 0.02010 76 4ZZ -0.02627 77 4XY 0.01708 78 4XZ 0.00982 79 4YZ 0.00293 80 6 H 1S 0.52136 81 2S 0.27560 82 7 H 1S 0.52136 83 2S 0.27560 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.442721 0.278281 -0.077531 -0.077531 0.278281 -0.044986 2 C 0.278281 5.162427 0.454792 -0.086167 -0.053665 0.002663 3 N -0.077531 0.454792 6.643706 0.294207 -0.086167 0.005531 4 N -0.077531 -0.086167 0.294207 6.643706 0.454792 -0.031811 5 C 0.278281 -0.053665 -0.086167 0.454792 5.162427 0.364863 6 H -0.044986 0.002663 0.005531 -0.031811 0.364863 0.500727 7 H -0.044986 0.364862 -0.031811 0.005531 0.002663 -0.000030 7 1 S -0.044986 2 C 0.364862 3 N -0.031811 4 N 0.005531 5 C 0.002663 6 H -0.000030 7 H 0.500726 Mulliken atomic charges: 1 1 S 0.245751 2 C -0.123193 3 N -0.202726 4 N -0.202727 5 C -0.123193 6 H 0.203044 7 H 0.203044 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.245751 2 C 0.079851 3 N -0.202726 4 N -0.202727 5 C 0.079851 6 H 0.000000 7 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S -0.109953 2 C 0.261825 3 N -0.285157 4 N -0.285157 5 C 0.261825 6 H 0.078308 7 H 0.078308 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S -0.109953 2 C 0.340133 3 N -0.285157 4 N -0.285157 5 C 0.340133 6 H 0.000000 7 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 363.6509 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.0822 Y= 0.0000 Z= 0.0001 Tot= 3.0822 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.1376 YY= -29.3409 ZZ= -36.1091 XY= 0.0000 XZ= 0.0003 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.6084 YY= 6.1883 ZZ= -0.5799 XY= 0.0000 XZ= 0.0003 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -11.0843 YYY= 0.0000 ZZZ= -0.0003 XYY= -6.0988 XXY= 0.0000 XXZ= -0.0003 XZZ= 0.6370 YZZ= 0.0000 YYZ= 0.0007 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -274.9197 YYYY= -153.8149 ZZZZ= -38.4143 XXXY= 0.0000 XXXZ= 0.0013 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0001 ZZZY= 0.0000 XXYY= -80.5256 XXZZ= -50.3047 YYZZ= -40.3493 XXYZ= 0.0000 YYXZ= 0.0004 ZZXY= 0.0000 N-N= 2.058603015745D+02 E-N=-1.792338028728D+03 KE= 5.820739245216D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -88.93782 120.97874 2 (A)--O -14.37668 21.96184 3 (A)--O -14.37648 21.96432 4 (A)--O -10.26878 15.87987 5 (A)--O -10.26877 15.88106 6 (A)--O -8.00038 18.49955 7 (A)--O -5.96379 17.50321 8 (A)--O -5.96065 17.50230 9 (A)--O -5.95775 17.52404 10 (A)--O -1.03888 1.92453 11 (A)--O -0.83583 2.07569 12 (A)--O -0.82031 2.24024 13 (A)--O -0.63427 1.86175 14 (A)--O -0.59872 1.64645 15 (A)--O -0.52091 1.37540 16 (A)--O -0.44361 1.28966 17 (A)--O -0.43618 2.05069 18 (A)--O -0.43567 1.53057 19 (A)--O -0.31391 1.90436 20 (A)--O -0.30719 1.81958 21 (A)--O -0.29555 1.40561 22 (A)--O -0.27509 2.21751 23 (A)--V -0.04658 1.71065 24 (A)--V -0.00416 1.73165 25 (A)--V 0.01693 1.94870 26 (A)--V 0.08003 1.69537 27 (A)--V 0.12110 1.38322 28 (A)--V 0.12831 1.05163 29 (A)--V 0.21155 1.60585 30 (A)--V 0.23957 2.06949 31 (A)--V 0.26435 1.71053 32 (A)--V 0.34178 2.11317 33 (A)--V 0.35342 2.26225 34 (A)--V 0.35765 2.81007 35 (A)--V 0.39134 2.52390 36 (A)--V 0.53488 2.15102 37 (A)--V 0.53781 2.17638 38 (A)--V 0.54102 2.34496 39 (A)--V 0.59144 2.08577 40 (A)--V 0.66203 3.30705 41 (A)--V 0.66819 2.41047 42 (A)--V 0.72306 2.32662 43 (A)--V 0.73732 2.57470 44 (A)--V 0.75675 2.21685 45 (A)--V 0.77151 2.13180 46 (A)--V 0.77717 2.35151 47 (A)--V 0.84010 2.45756 48 (A)--V 0.84408 2.16416 49 (A)--V 0.85170 2.67838 50 (A)--V 0.86658 2.52901 51 (A)--V 0.91161 2.72354 52 (A)--V 0.93468 2.32872 53 (A)--V 1.00037 2.85552 54 (A)--V 1.00556 2.38706 55 (A)--V 1.01514 2.59663 56 (A)--V 1.21875 2.30741 57 (A)--V 1.25570 2.34469 58 (A)--V 1.35652 2.57931 59 (A)--V 1.41802 2.59257 60 (A)--V 1.46886 2.49250 61 (A)--V 1.51573 2.77485 62 (A)--V 1.64003 3.03846 63 (A)--V 1.67843 2.91737 64 (A)--V 1.82529 3.12015 65 (A)--V 1.87609 3.51546 66 (A)--V 1.98731 3.65991 67 (A)--V 2.05323 3.62441 68 (A)--V 2.16975 3.80287 69 (A)--V 2.23713 3.91162 70 (A)--V 2.29621 3.54865 71 (A)--V 2.31692 4.27852 72 (A)--V 2.36465 3.57433 73 (A)--V 2.42296 4.15338 74 (A)--V 2.53308 3.82463 75 (A)--V 2.57099 4.09324 76 (A)--V 2.61810 4.63153 77 (A)--V 2.95306 4.82740 78 (A)--V 2.99112 4.76272 79 (A)--V 3.65046 9.83445 80 (A)--V 3.89175 12.49005 81 (A)--V 3.98362 10.27966 82 (A)--V 4.14249 9.97140 83 (A)--V 4.21849 10.52475 Total kinetic energy from orbitals= 5.820739245216D+02 Exact polarizability: 54.419 0.000 51.786 0.000 0.000 22.599 Approx polarizability: 117.105 0.000 90.025 -0.001 0.000 35.337 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000118304 0.000016718 -0.000122414 2 6 0.000131857 -0.000016928 0.000192969 3 7 -0.000023929 0.000008931 -0.000107089 4 7 -0.000106079 0.000008756 -0.000027902 5 6 0.000188135 -0.000016669 0.000138824 6 1 -0.000044127 -0.000000445 -0.000029118 7 1 -0.000027554 -0.000000362 -0.000045271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000192969 RMS 0.000089695 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 S -0.000118( 1) 0.000017( 8) -0.000122( 15) 2 C 0.000132( 2) -0.000017( 9) 0.000193( 16) 3 N -0.000024( 3) 0.000009( 10) -0.000107( 17) 4 N -0.000106( 4) 0.000009( 11) -0.000028( 18) 5 C 0.000188( 5) -0.000017( 12) 0.000139( 19) 6 H -0.000044( 6) 0.000000( 13) -0.000029( 20) 7 H -0.000028( 7) 0.000000( 14) -0.000045( 21) ------------------------------------------------------------------------ Internal Forces: Max 0.000192969 RMS 0.000089695 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. 83 basis functions, 172 primitive gaussians, 83 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 205.8603015745 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 83 RedAO= T NBF= 83 NBsUse= 83 1.00D-06 NBFU= 83 The nuclear repulsion energy is now 205.8603015745 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) = -585.068052516 A.U. after 9 cycles Convg = 0.2599D-08 -V/T = 2.0051 S**2 = 0.0000 Range of M.O.s used for correlation: 1 83 NBasis= 83 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 83 NOA= 22 NOB= 22 NVA= 61 NVB= 61 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 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. 2 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.51D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 42.83 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.93707 -14.37700 -14.37680 -10.26867 -10.26866 Alpha occ. eigenvalues -- -7.99951 -5.96293 -5.95975 -5.95688 -1.03918 Alpha occ. eigenvalues -- -0.83617 -0.81960 -0.63440 -0.59825 -0.52099 Alpha occ. eigenvalues -- -0.44391 -0.43529 -0.43515 -0.31441 -0.30638 Alpha occ. eigenvalues -- -0.29587 -0.27634 Alpha virt. eigenvalues -- -0.04626 -0.00216 0.01633 0.08092 0.12158 Alpha virt. eigenvalues -- 0.13041 0.21242 0.23898 0.26595 0.34451 Alpha virt. eigenvalues -- 0.35553 0.36059 0.39137 0.53518 0.53807 Alpha virt. eigenvalues -- 0.54020 0.59113 0.66099 0.66541 0.72335 Alpha virt. eigenvalues -- 0.73681 0.75757 0.76908 0.77712 0.84044 Alpha virt. eigenvalues -- 0.84472 0.85207 0.86523 0.91123 0.93371 Alpha virt. eigenvalues -- 1.00060 1.00672 1.01541 1.21763 1.25519 Alpha virt. eigenvalues -- 1.35611 1.41728 1.46768 1.51537 1.63952 Alpha virt. eigenvalues -- 1.67846 1.82526 1.87582 1.98713 2.05277 Alpha virt. eigenvalues -- 2.16989 2.23711 2.29580 2.31656 2.36379 Alpha virt. eigenvalues -- 2.42293 2.53245 2.56982 2.61736 2.95201 Alpha virt. eigenvalues -- 2.99040 3.64940 3.89281 3.98292 4.14222 Alpha virt. eigenvalues -- 4.21883 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.412884 0.282220 -0.077139 -0.077139 0.282220 -0.043896 2 C 0.282220 5.158807 0.455690 -0.088677 -0.050225 0.002610 3 N -0.077139 0.455690 6.652144 0.295373 -0.088677 0.005527 4 N -0.077139 -0.088677 0.295373 6.652145 0.455690 -0.032118 5 C 0.282220 -0.050225 -0.088677 0.455690 5.158807 0.365002 6 H -0.043896 0.002610 0.005527 -0.032118 0.365002 0.499051 7 H -0.043896 0.365002 -0.032118 0.005527 0.002610 -0.000032 7 1 S -0.043896 2 C 0.365002 3 N -0.032118 4 N 0.005527 5 C 0.002610 6 H -0.000032 7 H 0.499051 Mulliken atomic charges: 1 1 S 0.264746 2 C -0.125427 3 N -0.210801 4 N -0.210801 5 C -0.125427 6 H 0.203855 7 H 0.203855 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.264746 2 C 0.078428 3 N -0.210801 4 N -0.210801 5 C 0.078428 6 H 0.000000 7 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S -0.090470 2 C 0.259425 3 N -0.293311 4 N -0.293311 5 C 0.259425 6 H 0.079121 7 H 0.079121 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S -0.090470 2 C 0.338546 3 N -0.293311 4 N -0.293311 5 C 0.338546 6 H 0.000000 7 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 363.6135 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.3431 Y= 0.0000 Z= 0.0001 Tot= 3.3431 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.1152 YY= -29.3414 ZZ= -36.0807 XY= 0.0000 XZ= 0.0003 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.6028 YY= 6.1711 ZZ= -0.5683 XY= 0.0000 XZ= 0.0003 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.1785 YYY= 0.0000 ZZZ= -0.0003 XYY= -6.3605 XXY= 0.0000 XXZ= -0.0003 XZZ= 0.4722 YZZ= 0.0000 YYZ= 0.0007 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -274.5771 YYYY= -153.7064 ZZZZ= -38.3128 XXXY= 0.0000 XXXZ= 0.0013 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0001 ZZZY= 0.0000 XXYY= -80.5818 XXZZ= -50.2169 YYZZ= -40.3317 XXYZ= 0.0000 YYXZ= 0.0004 ZZXY= 0.0000 N-N= 2.058603015745D+02 E-N=-1.792348594106D+03 KE= 5.820724524553D+02 Exact polarizability: 54.188 0.000 51.719 0.000 0.000 22.576 Approx polarizability: 116.329 0.000 89.932 -0.001 0.000 35.301 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000425929 -0.000000228 0.000016836 2 6 -0.000881819 0.000545573 -0.000016965 3 7 0.000852352 -0.000235804 0.000008904 4 7 0.000852357 0.000235876 0.000008727 5 6 -0.000881749 -0.000545432 -0.000016703 6 1 -0.000183471 -0.000011902 -0.000000441 7 1 -0.000183599 0.000011917 -0.000000358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000881819 RMS 0.000434498 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. 83 basis functions, 172 primitive gaussians, 83 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 205.8603015745 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 83 RedAO= T NBF= 83 NBsUse= 83 1.00D-06 NBFU= 83 The nuclear repulsion energy is now 205.8603015745 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) = -585.063469641 A.U. after 9 cycles Convg = 0.2457D-08 -V/T = 2.0051 S**2 = 0.0000 Range of M.O.s used for correlation: 1 83 NBasis= 83 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 83 NOA= 22 NOB= 22 NVA= 61 NVB= 61 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 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. 2 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.92D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 43.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.93860 -14.37640 -14.37620 -10.26890 -10.26890 Alpha occ. eigenvalues -- -8.00129 -5.96467 -5.96158 -5.95864 -1.03861 Alpha occ. eigenvalues -- -0.83550 -0.82104 -0.63416 -0.59919 -0.52085 Alpha occ. eigenvalues -- -0.44335 -0.43723 -0.43606 -0.31341 -0.30800 Alpha occ. eigenvalues -- -0.29526 -0.27386 Alpha virt. eigenvalues -- -0.04690 -0.00617 0.01752 0.07908 0.12061 Alpha virt. eigenvalues -- 0.12620 0.21067 0.24013 0.26272 0.33905 Alpha virt. eigenvalues -- 0.35128 0.35477 0.39134 0.53457 0.53754 Alpha virt. eigenvalues -- 0.54181 0.59174 0.66304 0.67098 0.72273 Alpha virt. eigenvalues -- 0.73771 0.75583 0.77399 0.77730 0.83973 Alpha virt. eigenvalues -- 0.84347 0.85132 0.86793 0.91194 0.93563 Alpha virt. eigenvalues -- 1.00017 1.00439 1.01490 1.21986 1.25620 Alpha virt. eigenvalues -- 1.35692 1.41875 1.47002 1.51608 1.64051 Alpha virt. eigenvalues -- 1.67839 1.82530 1.87633 1.98746 2.05367 Alpha virt. eigenvalues -- 2.16959 2.23713 2.29661 2.31726 2.36549 Alpha virt. eigenvalues -- 2.42298 2.53369 2.57214 2.61883 2.95408 Alpha virt. eigenvalues -- 2.99183 3.65149 3.89068 3.98429 4.14276 Alpha virt. eigenvalues -- 4.21814 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.473215 0.274032 -0.077874 -0.077874 0.274032 -0.046103 2 C 0.274032 5.166452 0.453733 -0.083637 -0.057089 0.002720 3 N -0.077874 0.453733 6.635422 0.292963 -0.083637 0.005534 4 N -0.077874 -0.083637 0.292963 6.635423 0.453733 -0.031510 5 C 0.274032 -0.057089 -0.083637 0.453733 5.166452 0.364737 6 H -0.046103 0.002720 0.005534 -0.031510 0.364737 0.502408 7 H -0.046103 0.364737 -0.031510 0.005534 0.002720 -0.000028 7 1 S -0.046103 2 C 0.364737 3 N -0.031510 4 N 0.005534 5 C 0.002720 6 H -0.000028 7 H 0.502408 Mulliken atomic charges: 1 1 S 0.226674 2 C -0.120947 3 N -0.194632 4 N -0.194632 5 C -0.120947 6 H 0.202241 7 H 0.202241 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.226674 2 C 0.081295 3 N -0.194632 4 N -0.194632 5 C 0.081295 6 H 0.000000 7 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S -0.129520 2 C 0.264198 3 N -0.276966 4 N -0.276967 5 C 0.264198 6 H 0.077529 7 H 0.077529 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S -0.129520 2 C 0.341727 3 N -0.276966 4 N -0.276967 5 C 0.341727 6 H 0.000000 7 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 363.6905 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8203 Y= 0.0000 Z= 0.0001 Tot= 2.8203 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.1622 YY= -29.3407 ZZ= -36.1379 XY= 0.0000 XZ= 0.0003 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.6153 YY= 6.2062 ZZ= -0.5910 XY= 0.0000 XZ= 0.0003 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.9823 YYY= 0.0000 ZZZ= -0.0003 XYY= -5.8354 XXY= 0.0000 XXZ= -0.0003 XZZ= 0.8024 YZZ= 0.0000 YYZ= 0.0007 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -275.2838 YYYY= -153.9230 ZZZZ= -38.5169 XXXY= 0.0000 XXXZ= 0.0013 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0001 ZZZY= 0.0000 XXYY= -80.4725 XXZZ= -50.3948 YYZZ= -40.3675 XXYZ= 0.0000 YYXZ= 0.0004 ZZXY= 0.0000 N-N= 2.058603015745D+02 E-N=-1.792326721876D+03 KE= 5.820751805182D+02 Exact polarizability: 54.656 0.000 51.852 0.000 0.000 22.623 Approx polarizability: 117.921 0.000 90.123 -0.001 0.000 35.374 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000828437 -0.000000228 0.000016607 2 6 0.001352682 -0.000633664 -0.000016904 3 7 -0.001016287 0.000352328 0.000008965 4 7 -0.001016281 -0.000352256 0.000008788 5 6 0.001352751 0.000633805 -0.000016645 6 1 0.000077850 -0.000010654 -0.000000447 7 1 0.000077722 0.000010668 -0.000000364 ------------------------------------------------------------------- Cartesian Forces: Max 0.001352751 RMS 0.000596675 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. 83 basis functions, 172 primitive gaussians, 83 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 205.8603015745 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 83 RedAO= T NBF= 83 NBsUse= 83 1.00D-06 NBFU= 83 The nuclear repulsion energy is now 205.8603015934 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) = -585.065756379 A.U. after 10 cycles Convg = 0.6049D-08 -V/T = 2.0051 S**2 = 0.0000 Range of M.O.s used for correlation: 1 83 NBasis= 83 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 83 NOA= 22 NOB= 22 NVA= 61 NVB= 61 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 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. 2 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.74D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 42.94 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.93784 -14.37736 -14.37583 -10.26985 -10.26773 Alpha occ. eigenvalues -- -8.00040 -5.96380 -5.96066 -5.95776 -1.03890 Alpha occ. eigenvalues -- -0.83584 -0.82032 -0.63430 -0.59873 -0.52092 Alpha occ. eigenvalues -- -0.44363 -0.43634 -0.43550 -0.31394 -0.30720 Alpha occ. eigenvalues -- -0.29556 -0.27508 Alpha virt. eigenvalues -- -0.04660 -0.00418 0.01694 0.07975 0.11955 Alpha virt. eigenvalues -- 0.13003 0.21156 0.23961 0.26433 0.34178 Alpha virt. eigenvalues -- 0.35333 0.35774 0.39135 0.53406 0.53861 Alpha virt. eigenvalues -- 0.54100 0.59142 0.66197 0.66826 0.72303 Alpha virt. eigenvalues -- 0.73732 0.75668 0.77150 0.77715 0.83943 Alpha virt. eigenvalues -- 0.84407 0.85240 0.86659 0.91160 0.93473 Alpha virt. eigenvalues -- 1.00037 1.00557 1.01514 1.21874 1.25570 Alpha virt. eigenvalues -- 1.35651 1.41801 1.46886 1.51573 1.64002 Alpha virt. eigenvalues -- 1.67841 1.82528 1.87607 1.98730 2.05321 Alpha virt. eigenvalues -- 2.16974 2.23712 2.29620 2.31691 2.36465 Alpha virt. eigenvalues -- 2.42295 2.53308 2.57098 2.61810 2.95305 Alpha virt. eigenvalues -- 2.99112 3.65045 3.89174 3.98361 4.14247 Alpha virt. eigenvalues -- 4.21850 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.442763 0.276905 -0.076515 -0.078552 0.279594 -0.045439 2 C 0.276905 5.158048 0.456875 -0.085790 -0.053656 0.002778 3 N -0.076515 0.456875 6.637261 0.294152 -0.086521 0.005574 4 N -0.078552 -0.085790 0.294152 6.650346 0.452597 -0.032411 5 C 0.279594 -0.053656 -0.086521 0.452597 5.167089 0.363359 6 H -0.045439 0.002778 0.005574 -0.032411 0.363359 0.513358 7 H -0.044533 0.366121 -0.031221 0.005488 0.002551 -0.000030 7 1 S -0.044533 2 C 0.366121 3 N -0.031221 4 N 0.005488 5 C 0.002551 6 H -0.000030 7 H 0.488484 Mulliken atomic charges: 1 1 S 0.245777 2 C -0.121282 3 N -0.199604 4 N -0.205829 5 C -0.125013 6 H 0.192811 7 H 0.213140 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.245777 2 C 0.091858 3 N -0.199604 4 N -0.205829 5 C 0.067798 6 H 0.000000 7 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S -0.109879 2 C 0.265297 3 N -0.285154 4 N -0.285110 5 C 0.258325 6 H 0.069283 7 H 0.087238 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S -0.109879 2 C 0.352534 3 N -0.285154 4 N -0.285110 5 C 0.327608 6 H 0.000000 7 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 363.6525 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.0821 Y= -0.2487 Z= 0.0001 Tot= 3.0921 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.1375 YY= -29.3431 ZZ= -36.1092 XY= 0.0028 XZ= 0.0003 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.6076 YY= 6.1869 ZZ= -0.5793 XY= 0.0028 XZ= 0.0003 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -11.0838 YYY= -1.2147 ZZZ= -0.0003 XYY= -6.0979 XXY= -0.2660 XXZ= -0.0003 XZZ= 0.6370 YZZ= -0.1258 YYZ= 0.0007 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -274.9193 YYYY= -153.8386 ZZZZ= -38.4145 XXXY= 0.0069 XXXZ= 0.0013 YYYX= 0.0237 YYYZ= -0.0001 ZZZX= 0.0001 ZZZY= 0.0000 XXYY= -80.5269 XXZZ= -50.3047 YYZZ= -40.3506 XXYZ= 0.0000 YYXZ= 0.0004 ZZXY= 0.0055 N-N= 2.058603015934D+02 E-N=-1.792337713849D+03 KE= 5.820739028559D+02 Exact polarizability: 54.419 -0.067 51.790 0.000 0.000 22.600 Approx polarizability: 117.110 -0.160 90.037 -0.001 0.000 35.337 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000175953 0.000277105 0.000016721 2 6 0.000706987 -0.000526041 -0.000017001 3 7 -0.000276853 0.000435806 0.000008956 4 7 0.000107745 0.000313395 0.000008735 5 6 -0.000252980 -0.000446604 -0.000016607 6 1 -0.000006307 -0.000018855 -0.000000486 7 1 -0.000102639 -0.000034807 -0.000000318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000706987 RMS 0.000270563 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. 83 basis functions, 172 primitive gaussians, 83 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 205.8603015745 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 83 RedAO= T NBF= 83 NBsUse= 83 1.00D-06 NBFU= 83 The nuclear repulsion energy is now 205.8603015556 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) = -585.065756377 A.U. after 10 cycles Convg = 0.6049D-08 -V/T = 2.0051 S**2 = 0.0000 Range of M.O.s used for correlation: 1 83 NBasis= 83 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 83 NOA= 22 NOB= 22 NVA= 61 NVB= 61 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 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. 2 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.63D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 42.94 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.93784 -14.37736 -14.37583 -10.26985 -10.26773 Alpha occ. eigenvalues -- -8.00040 -5.96380 -5.96066 -5.95776 -1.03890 Alpha occ. eigenvalues -- -0.83584 -0.82032 -0.63430 -0.59873 -0.52092 Alpha occ. eigenvalues -- -0.44363 -0.43634 -0.43550 -0.31394 -0.30720 Alpha occ. eigenvalues -- -0.29556 -0.27508 Alpha virt. eigenvalues -- -0.04660 -0.00418 0.01694 0.07975 0.11955 Alpha virt. eigenvalues -- 0.13003 0.21156 0.23961 0.26433 0.34178 Alpha virt. eigenvalues -- 0.35333 0.35774 0.39135 0.53406 0.53861 Alpha virt. eigenvalues -- 0.54100 0.59142 0.66197 0.66826 0.72303 Alpha virt. eigenvalues -- 0.73732 0.75668 0.77150 0.77715 0.83943 Alpha virt. eigenvalues -- 0.84407 0.85240 0.86659 0.91160 0.93473 Alpha virt. eigenvalues -- 1.00037 1.00557 1.01514 1.21874 1.25570 Alpha virt. eigenvalues -- 1.35651 1.41801 1.46886 1.51573 1.64002 Alpha virt. eigenvalues -- 1.67841 1.82528 1.87607 1.98730 2.05321 Alpha virt. eigenvalues -- 2.16974 2.23712 2.29620 2.31691 2.36465 Alpha virt. eigenvalues -- 2.42295 2.53308 2.57098 2.61810 2.95305 Alpha virt. eigenvalues -- 2.99112 3.65045 3.89174 3.98361 4.14247 Alpha virt. eigenvalues -- 4.21850 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.442763 0.279594 -0.078552 -0.076515 0.276905 -0.044533 2 C 0.279594 5.167089 0.452597 -0.086521 -0.053656 0.002551 3 N -0.078552 0.452597 6.650345 0.294152 -0.085790 0.005488 4 N -0.076515 -0.086521 0.294152 6.637261 0.456875 -0.031221 5 C 0.276905 -0.053656 -0.085790 0.456875 5.158048 0.366121 6 H -0.044533 0.002551 0.005488 -0.031221 0.366121 0.488484 7 H -0.045439 0.363359 -0.032411 0.005574 0.002778 -0.000030 7 1 S -0.045439 2 C 0.363359 3 N -0.032411 4 N 0.005574 5 C 0.002778 6 H -0.000030 7 H 0.513358 Mulliken atomic charges: 1 1 S 0.245777 2 C -0.125013 3 N -0.205829 4 N -0.199605 5 C -0.121282 6 H 0.213140 7 H 0.192811 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.245777 2 C 0.067798 3 N -0.205829 4 N -0.199605 5 C 0.091858 6 H 0.000000 7 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S -0.109879 2 C 0.258325 3 N -0.285110 4 N -0.285154 5 C 0.265297 6 H 0.087238 7 H 0.069283 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S -0.109879 2 C 0.327608 3 N -0.285110 4 N -0.285154 5 C 0.352534 6 H 0.000000 7 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 363.6525 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.0821 Y= 0.2487 Z= 0.0001 Tot= 3.0921 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.1375 YY= -29.3431 ZZ= -36.1092 XY= -0.0029 XZ= 0.0003 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.6076 YY= 6.1869 ZZ= -0.5793 XY= -0.0029 XZ= 0.0003 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -11.0838 YYY= 1.2147 ZZZ= -0.0003 XYY= -6.0979 XXY= 0.2660 XXZ= -0.0003 XZZ= 0.6370 YZZ= 0.1258 YYZ= 0.0007 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -274.9193 YYYY= -153.8386 ZZZZ= -38.4145 XXXY= -0.0068 XXXZ= 0.0013 YYYX= -0.0237 YYYZ= 0.0001 ZZZX= 0.0001 ZZZY= 0.0000 XXYY= -80.5269 XXZZ= -50.3047 YYZZ= -40.3506 XXYZ= 0.0000 YYXZ= 0.0004 ZZXY= -0.0055 N-N= 2.058603015556D+02 E-N=-1.792337713780D+03 KE= 5.820739028565D+02 Exact polarizability: 54.419 0.067 51.790 0.000 0.000 22.600 Approx polarizability: 117.110 0.160 90.037 -0.001 0.000 35.337 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000175953 -0.000277561 0.000016721 2 6 -0.000253052 0.000446745 -0.000016864 3 7 0.000107740 -0.000313321 0.000008910 4 7 -0.000276846 -0.000435735 0.000008778 5 6 0.000707056 0.000526183 -0.000016737 6 1 -0.000102510 0.000034820 -0.000000403 7 1 -0.000006435 0.000018870 -0.000000404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000707056 RMS 0.000270609 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. 83 basis functions, 172 primitive gaussians, 83 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 205.8603015745 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 83 RedAO= T NBF= 83 NBsUse= 83 1.00D-06 NBFU= 83 The nuclear repulsion energy is now 205.8603015745 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) = -585.065704179 A.U. after 9 cycles Convg = 0.1809D-08 -V/T = 2.0051 S**2 = 0.0000 Range of M.O.s used for correlation: 1 83 NBasis= 83 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 83 NOA= 22 NOB= 22 NVA= 61 NVB= 61 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 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. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.49D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 42.93 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.93783 -14.37669 -14.37649 -10.26878 -10.26878 Alpha occ. eigenvalues -- -8.00039 -5.96379 -5.96066 -5.95775 -1.03889 Alpha occ. eigenvalues -- -0.83583 -0.82032 -0.63427 -0.59872 -0.52091 Alpha occ. eigenvalues -- -0.44362 -0.43618 -0.43567 -0.31393 -0.30718 Alpha occ. eigenvalues -- -0.29556 -0.27509 Alpha virt. eigenvalues -- -0.04658 -0.00416 0.01693 0.08003 0.12110 Alpha virt. eigenvalues -- 0.12831 0.21155 0.23957 0.26428 0.34181 Alpha virt. eigenvalues -- 0.35341 0.35768 0.39134 0.53488 0.53777 Alpha virt. eigenvalues -- 0.54105 0.59144 0.66203 0.66818 0.72305 Alpha virt. eigenvalues -- 0.73732 0.75675 0.77151 0.77717 0.84010 Alpha virt. eigenvalues -- 0.84407 0.85170 0.86658 0.91161 0.93468 Alpha virt. eigenvalues -- 1.00037 1.00556 1.01514 1.21874 1.25570 Alpha virt. eigenvalues -- 1.35652 1.41802 1.46886 1.51573 1.64002 Alpha virt. eigenvalues -- 1.67843 1.82528 1.87608 1.98730 2.05322 Alpha virt. eigenvalues -- 2.16975 2.23713 2.29621 2.31692 2.36465 Alpha virt. eigenvalues -- 2.42296 2.53308 2.57099 2.61810 2.95305 Alpha virt. eigenvalues -- 2.99112 3.65046 3.89175 3.98361 4.14249 Alpha virt. eigenvalues -- 4.21848 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.442895 0.278207 -0.077536 -0.077536 0.278207 -0.044990 2 C 0.278207 5.162520 0.454760 -0.086162 -0.053657 0.002663 3 N -0.077536 0.454760 6.643740 0.294200 -0.086162 0.005531 4 N -0.077536 -0.086162 0.294200 6.643741 0.454760 -0.031811 5 C 0.278207 -0.053657 -0.086162 0.454760 5.162520 0.364865 6 H -0.044990 0.002663 0.005531 -0.031811 0.364865 0.500724 7 H -0.044989 0.364865 -0.031811 0.005531 0.002663 -0.000030 7 1 S -0.044989 2 C 0.364865 3 N -0.031811 4 N 0.005531 5 C 0.002663 6 H -0.000030 7 H 0.500723 Mulliken atomic charges: 1 1 S 0.245742 2 C -0.123196 3 N -0.202722 4 N -0.202722 5 C -0.123196 6 H 0.203048 7 H 0.203048 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.245742 2 C 0.079851 3 N -0.202722 4 N -0.202722 5 C 0.079851 6 H 0.000000 7 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S -0.109928 2 C 0.261775 3 N -0.285132 4 N -0.285132 5 C 0.261775 6 H 0.078321 7 H 0.078321 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S -0.109928 2 C 0.340096 3 N -0.285132 4 N -0.285132 5 C 0.340096 6 H 0.000000 7 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 363.6512 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.0822 Y= 0.0000 Z= -0.1084 Tot= 3.0841 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.1377 YY= -29.3409 ZZ= -36.1094 XY= 0.0000 XZ= 0.0152 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.6083 YY= 6.1884 ZZ= -0.5801 XY= 0.0000 XZ= 0.0152 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -11.0840 YYY= 0.0000 ZZZ= -0.1634 XYY= -6.0988 XXY= 0.0000 XXZ= -0.1569 XZZ= 0.6372 YZZ= 0.0000 YYZ= -0.1179 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -274.9200 YYYY= -153.8146 ZZZZ= -38.4154 XXXY= 0.0000 XXXZ= 0.0312 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0654 ZZZY= 0.0000 XXYY= -80.5256 XXZZ= -50.3051 YYZZ= -40.3496 XXYZ= 0.0000 YYXZ= -0.0148 ZZXY= 0.0000 N-N= 2.058603015745D+02 E-N=-1.792337872858D+03 KE= 5.820738745174D+02 Exact polarizability: 54.418 0.000 51.785 -0.024 0.000 22.600 Approx polarizability: 117.105 0.000 90.025 -0.035 0.000 35.338 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000170684 -0.000000227 -0.000264589 2 6 0.000229608 -0.000038865 0.000102498 3 7 -0.000092755 0.000056954 0.000316592 4 7 -0.000092749 -0.000056881 0.000316416 5 6 0.000229678 0.000039005 0.000102758 6 1 -0.000051485 -0.000010938 -0.000286879 7 1 -0.000051613 0.000010953 -0.000286796 ------------------------------------------------------------------- Cartesian Forces: Max 0.000316592 RMS 0.000172219 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. 83 basis functions, 172 primitive gaussians, 83 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 205.8603015745 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 83 RedAO= T NBF= 83 NBsUse= 83 1.00D-06 NBFU= 83 The nuclear repulsion energy is now 205.8603015745 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) = -585.065704352 A.U. after 9 cycles Convg = 0.1860D-08 -V/T = 2.0051 S**2 = 0.0000 Range of M.O.s used for correlation: 1 83 NBasis= 83 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 83 NOA= 22 NOB= 22 NVA= 61 NVB= 61 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 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. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.77D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 42.93 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.93783 -14.37669 -14.37649 -10.26878 -10.26878 Alpha occ. eigenvalues -- -8.00039 -5.96379 -5.96066 -5.95775 -1.03889 Alpha occ. eigenvalues -- -0.83583 -0.82032 -0.63427 -0.59872 -0.52091 Alpha occ. eigenvalues -- -0.44362 -0.43618 -0.43567 -0.31393 -0.30717 Alpha occ. eigenvalues -- -0.29556 -0.27509 Alpha virt. eigenvalues -- -0.04658 -0.00416 0.01693 0.08003 0.12110 Alpha virt. eigenvalues -- 0.12831 0.21155 0.23957 0.26428 0.34181 Alpha virt. eigenvalues -- 0.35341 0.35768 0.39134 0.53488 0.53777 Alpha virt. eigenvalues -- 0.54105 0.59144 0.66203 0.66818 0.72305 Alpha virt. eigenvalues -- 0.73732 0.75675 0.77151 0.77717 0.84010 Alpha virt. eigenvalues -- 0.84407 0.85170 0.86658 0.91161 0.93468 Alpha virt. eigenvalues -- 1.00037 1.00556 1.01514 1.21874 1.25570 Alpha virt. eigenvalues -- 1.35652 1.41802 1.46886 1.51573 1.64002 Alpha virt. eigenvalues -- 1.67843 1.82528 1.87608 1.98730 2.05322 Alpha virt. eigenvalues -- 2.16975 2.23713 2.29621 2.31692 2.36465 Alpha virt. eigenvalues -- 2.42296 2.53308 2.57099 2.61810 2.95305 Alpha virt. eigenvalues -- 2.99112 3.65046 3.89175 3.98361 4.14249 Alpha virt. eigenvalues -- 4.21848 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.442898 0.278207 -0.077537 -0.077537 0.278207 -0.044990 2 C 0.278207 5.162516 0.454761 -0.086162 -0.053657 0.002663 3 N -0.077537 0.454761 6.643742 0.294199 -0.086162 0.005531 4 N -0.077537 -0.086162 0.294199 6.643742 0.454761 -0.031811 5 C 0.278207 -0.053657 -0.086162 0.454761 5.162516 0.364865 6 H -0.044990 0.002663 0.005531 -0.031811 0.364865 0.500723 7 H -0.044989 0.364865 -0.031811 0.005531 0.002663 -0.000030 7 1 S -0.044989 2 C 0.364865 3 N -0.031811 4 N 0.005531 5 C 0.002663 6 H -0.000030 7 H 0.500723 Mulliken atomic charges: 1 1 S 0.245740 2 C -0.123194 3 N -0.202724 4 N -0.202724 5 C -0.123194 6 H 0.203048 7 H 0.203048 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.245740 2 C 0.079854 3 N -0.202724 4 N -0.202724 5 C 0.079854 6 H 0.000000 7 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S -0.109931 2 C 0.261777 3 N -0.285133 4 N -0.285133 5 C 0.261777 6 H 0.078321 7 H 0.078322 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S -0.109931 2 C 0.340099 3 N -0.285133 4 N -0.285133 5 C 0.340099 6 H 0.000000 7 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 363.6512 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.0822 Y= 0.0000 Z= 0.1087 Tot= 3.0841 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.1377 YY= -29.3409 ZZ= -36.1094 XY= 0.0000 XZ= -0.0145 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.6083 YY= 6.1884 ZZ= -0.5801 XY= 0.0000 XZ= -0.0145 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -11.0840 YYY= 0.0000 ZZZ= 0.1628 XYY= -6.0988 XXY= 0.0000 XXZ= 0.1563 XZZ= 0.6372 YZZ= 0.0000 YYZ= 0.1193 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -274.9202 YYYY= -153.8144 ZZZZ= -38.4154 XXXY= 0.0000 XXXZ= -0.0286 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -0.0651 ZZZY= 0.0000 XXYY= -80.5256 XXZZ= -50.3052 YYZZ= -40.3496 XXYZ= 0.0000 YYXZ= 0.0156 ZZXY= 0.0000 N-N= 2.058603015745D+02 E-N=-1.792337876692D+03 KE= 5.820738749866D+02 Exact polarizability: 54.418 0.000 51.785 0.023 0.000 22.600 Approx polarizability: 117.105 0.000 90.025 0.033 0.000 35.338 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000170722 -0.000000228 0.000298030 2 6 0.000229738 -0.000038982 -0.000136363 3 7 -0.000092857 0.000056873 -0.000298726 4 7 -0.000092851 -0.000056801 -0.000298903 5 6 0.000229809 0.000039124 -0.000136102 6 1 -0.000051494 -0.000010970 0.000285991 7 1 -0.000051623 0.000010983 0.000286074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000298903 RMS 0.000173918 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= 2 Difference= 4.0987054454D-06 Isotropic polarizability= 42.93 Bohr**3. 1 2 3 1 0.544186D+02 2 -0.737022D-05 0.517862D+02 3 -0.240288D-03 0.309776D-05 0.225996D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 7.3928496169D-05 Max difference between off-diagonal polar derivs: MXY= 3 1 M= 3 D= 2.5446077411D-04 Max difference in off-diagonal hyperpolarizabilities= 2.3224874558D-03 YYX Final packed hyperpolarizability: K= 1 block: 1 1 -0.123984D+03 K= 2 block: 1 2 1 0.589592D-04 2 -0.352846D+02 -0.958843D-04 K= 3 block: 1 2 3 1 0.197816D-03 2 -0.148544D-04 0.494291D-02 3 -0.123427D+02 -0.286180D-05 0.694448D-03 Full mass-weighted force constant matrix: Low frequencies --- -5.3692 -0.0013 0.0019 0.0026 6.7639 9.8159 Low frequencies --- 493.0021 622.8746 625.1692 Diagonal vibrational polarizability: 3.0099121 0.8979953 2.1860079 Diagonal vibrational hyperpolarizability: 11.1827919 -0.0000259 0.0020554 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 -- 493.0021 622.8746 625.1692 Red. masses -- 4.7137 13.7741 13.3446 Frc consts -- 0.6750 3.1486 3.0729 IR Inten -- 6.0718 1.2654 0.0000 Raman Activ -- 0.1423 11.9382 0.2123 Depolar (P) -- 0.7500 0.3261 0.7500 Depolar (U) -- 0.8571 0.4918 0.8571 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.14 0.51 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 -0.33 -0.27 -0.13 0.00 0.00 0.00 0.39 3 7 0.00 0.00 0.16 -0.32 0.03 0.00 0.00 0.00 -0.59 4 7 0.00 0.00 0.16 -0.32 -0.03 0.00 0.00 0.00 0.59 5 6 0.00 0.00 -0.33 -0.27 0.13 0.00 0.00 0.00 -0.39 6 1 0.00 0.00 -0.60 -0.40 0.11 0.00 0.00 0.00 -0.04 7 1 0.00 0.00 -0.60 -0.40 -0.11 0.00 0.00 0.00 0.04 4 5 6 A A A Frequencies -- 726.1070 805.2086 833.0146 Red. masses -- 10.1001 1.2061 1.2008 Frc consts -- 3.1374 0.4607 0.4909 IR Inten -- 8.4489 0.0000 39.0317 Raman Activ -- 6.7506 3.8742 0.0001 Depolar (P) -- 0.7500 0.7500 0.7443 Depolar (U) -- 0.8571 0.8571 0.8534 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.31 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 2 6 0.35 -0.30 0.00 0.00 0.00 0.08 0.00 0.00 0.09 3 7 0.22 -0.08 0.00 0.00 0.00 0.04 0.00 0.00 -0.02 4 7 -0.22 -0.08 0.00 0.00 0.00 -0.04 0.00 0.00 -0.02 5 6 -0.35 -0.30 0.00 0.00 0.00 -0.08 0.00 0.00 0.09 6 1 -0.31 -0.30 0.00 0.00 0.00 0.70 0.00 0.00 -0.70 7 1 0.31 -0.30 0.00 0.00 0.00 -0.70 0.00 0.00 -0.70 7 8 9 A A A Frequencies -- 894.9125 908.4256 1002.2830 Red. masses -- 4.4313 5.6454 4.2787 Frc consts -- 2.0909 2.7449 2.5325 IR Inten -- 53.4600 8.9866 19.7489 Raman Activ -- 13.9785 0.0004 0.8060 Depolar (P) -- 0.1946 0.7500 0.1191 Depolar (U) -- 0.3259 0.8571 0.2128 Atom AN X Y Z X Y Z X Y Z 1 16 0.05 0.00 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 2 6 -0.11 0.36 0.00 0.06 0.25 0.00 0.05 0.06 0.00 3 7 0.07 0.03 0.00 0.29 -0.20 0.00 -0.09 0.34 0.00 4 7 0.07 -0.03 0.00 -0.29 -0.20 0.00 -0.09 -0.34 0.00 5 6 -0.11 -0.36 0.00 -0.06 0.25 0.00 0.05 -0.06 0.00 6 1 -0.39 -0.44 0.00 0.44 0.35 0.00 0.61 0.03 0.00 7 1 -0.39 0.44 0.00 -0.44 0.35 0.00 0.61 -0.03 0.00 10 11 12 A A A Frequencies -- 1233.2856 1283.2772 1461.8526 Red. masses -- 1.2125 1.6075 5.6099 Frc consts -- 1.0866 1.5597 7.0633 IR Inten -- 8.5962 1.0292 45.7759 Raman Activ -- 7.9005 8.5889 14.8097 Depolar (P) -- 0.7500 0.1363 0.2093 Depolar (U) -- 0.8571 0.2400 0.3461 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 2 6 0.03 -0.06 0.00 0.02 -0.08 0.00 0.34 0.10 0.00 3 7 0.00 0.06 0.00 0.06 0.12 0.00 -0.26 -0.06 0.00 4 7 0.00 0.06 0.00 0.06 -0.12 0.00 -0.26 0.06 0.00 5 6 -0.03 -0.06 0.00 0.02 0.08 0.00 0.34 -0.10 0.00 6 1 0.70 0.07 0.00 -0.69 -0.04 0.00 -0.47 -0.28 0.00 7 1 -0.70 0.07 0.00 -0.69 0.04 0.00 -0.47 0.28 0.00 13 14 15 A A A Frequencies -- 1475.1424 3266.9780 3270.2595 Red. masses -- 9.7205 1.0928 1.0971 Frc consts -- 12.4626 6.8719 6.9128 IR Inten -- 1.7455 0.0019 1.3638 Raman Activ -- 0.1838 2.1335 206.7716 Depolar (P) -- 0.7500 0.7500 0.3146 Depolar (U) -- 0.8571 0.8571 0.4786 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.43 0.18 0.00 0.01 0.06 0.00 0.01 0.06 0.00 3 7 -0.36 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 7 0.36 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.43 0.18 0.00 -0.01 0.06 0.00 0.01 -0.06 0.00 6 1 0.15 0.33 0.00 0.13 -0.69 0.00 -0.13 0.69 0.00 7 1 -0.15 0.33 0.00 -0.13 -0.69 0.00 -0.13 -0.69 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 7 and mass 14.00307 Atom 4 has atomic number 7 and mass 14.00307 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 Molecular mass: 85.99387 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 203.79464 329.00593 532.80056 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.42501 0.26326 0.16256 Rotational constants (GHZ): 8.85569 5.48544 3.38727 Zero-point vibrational energy 113057.8 (Joules/Mol) 27.02147 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 709.32 896.18 899.48 1044.70 1158.51 (Kelvin) 1198.52 1287.58 1307.02 1442.06 1774.42 1846.35 2103.28 2122.40 4700.45 4705.17 Zero-point correction= 0.043061 (Hartree/Particle) Thermal correction to Energy= 0.046848 Thermal correction to Enthalpy= 0.047793 Thermal correction to Gibbs Free Energy= 0.015972 Sum of electronic and zero-point Energies= -585.022602 Sum of electronic and thermal Energies= -585.018816 Sum of electronic and thermal Enthalpies= -585.017871 Sum of electronic and thermal Free Energies= -585.049692 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 29.398 13.088 66.972 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.268 Rotational 0.889 2.981 25.083 Vibrational 27.620 7.127 2.620 Vibration 1 0.849 1.266 0.676 Q Log10(Q) Ln(Q) Total Bot 0.450115D-07 -7.346677 -16.916349 Total V=0 0.288519D+13 12.460175 28.690612 Vib (Bot) 0.212246D-19 -19.673160 -45.299125 Vib (Bot) 1 0.335437D+00 -0.474389 -1.092322 Vib (V=0) 0.136048D+01 0.133691 0.307835 Vib (V=0) 1 0.110209D+01 0.042219 0.097213 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.313441D+08 7.496156 17.260538 Rotational 0.676592D+05 4.830327 11.122239 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000118304 0.000016718 -0.000122414 2 6 0.000131857 -0.000016928 0.000192969 3 7 -0.000023929 0.000008931 -0.000107089 4 7 -0.000106079 0.000008756 -0.000027902 5 6 0.000188135 -0.000016669 0.000138824 6 1 -0.000044127 -0.000000445 -0.000029118 7 1 -0.000027554 -0.000000362 -0.000045271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000192969 RMS 0.000089695 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 S -0.000118( 1) 0.000017( 8) -0.000122( 15) 2 C 0.000132( 2) -0.000017( 9) 0.000193( 16) 3 N -0.000024( 3) 0.000009( 10) -0.000107( 17) 4 N -0.000106( 4) 0.000009( 11) -0.000028( 18) 5 C 0.000188( 5) -0.000017( 12) 0.000139( 19) 6 H -0.000044( 6) 0.000000( 13) -0.000029( 20) 7 H -0.000028( 7) 0.000000( 14) -0.000045( 21) ------------------------------------------------------------------------ Internal Forces: Max 0.000192969 RMS 0.000089695 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 --- 0.02568 0.06035 0.06131 0.08807 0.16003 Eigenvalues --- 0.16790 0.19874 0.24807 0.36573 0.38609 Eigenvalues --- 0.61853 0.73736 0.79102 1.20158 1.22875 Angle between quadratic step and forces= 45.19 degrees. Linear search not attempted -- first point. TrRot= 0.000042 0.000035 0.000044 -0.000002 0.000000 -0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.55700 -0.00012 0.00000 -0.00019 -0.00015 -1.55715 Y1 -0.00011 0.00002 0.00000 0.00010 0.00015 0.00003 Z1 -1.61541 -0.00012 0.00000 -0.00020 -0.00015 -1.61556 X2 -1.49056 0.00013 0.00000 0.00021 0.00025 -1.49031 Y2 0.00016 -0.00002 0.00000 -0.00011 -0.00007 0.00010 Z2 1.67861 0.00019 0.00000 0.00033 0.00038 1.67899 X3 0.76143 -0.00002 0.00000 0.00008 0.00012 0.76156 Y3 0.00001 0.00001 0.00000 0.00007 0.00011 0.00011 Z3 2.66024 -0.00011 0.00000 -0.00001 0.00003 2.66027 X4 2.63041 -0.00011 0.00000 -0.00002 0.00003 2.63043 Y4 -0.00002 0.00001 0.00000 0.00007 0.00010 0.00007 Z4 0.85884 -0.00003 0.00000 0.00008 0.00012 0.85896 X5 1.73234 0.00019 0.00000 0.00033 0.00037 1.73270 Y5 0.00011 -0.00002 0.00000 -0.00011 -0.00008 0.00003 Z5 -1.42776 0.00014 0.00000 0.00022 0.00026 -1.42750 X6 2.91886 -0.00004 0.00000 -0.00041 -0.00037 2.91849 Y6 0.00011 0.00000 0.00000 -0.00014 -0.00011 -0.00001 Z6 -3.09501 -0.00003 0.00000 -0.00030 -0.00026 -3.09527 X7 -3.20035 -0.00003 0.00000 -0.00029 -0.00024 -3.20060 Y7 0.00021 0.00000 0.00000 -0.00013 -0.00008 0.00012 Z7 2.80296 -0.00005 0.00000 -0.00042 -0.00038 2.80258 Item Value Threshold Converged? Maximum Force 0.000193 0.000450 YES RMS Force 0.000090 0.000300 YES Maximum Displacement 0.000380 0.001800 YES RMS Displacement 0.000214 0.001200 YES Predicted change in Energy=-1.448810D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C2H2N2S1|PCUSER|15-Dec-2010|0||# B3L YP/6-31G* POP=FULL GFPRINT FREQ=RAMAN||1,3,4-Thiadiazole||0,1|S,-0.823 9309072,-0.0000608521,-0.8548384688|C,-0.7887691137,0.0000869607,0.888 2817755|N,0.4029330733,0.0000034816,1.4077371488|N,1.3919518116,-0.000 0123746,0.4544768164|C,0.9167131307,0.0000580764,-0.7555382123|H,1.544 593704,0.0000568953,-1.6378098598|H,-1.6935536739,0.0001087676,1.48326 25518||Version=x86-Win32-G03RevB.04|State=1-A|HF=-585.0656639|RMSD=2.2 05e-009|RMSF=8.969e-005|Dipole=-0.8415444,0.0000158,-0.8731119|DipoleD eriv=-0.2359677,-0.0000127,-0.0924638,-0.000048,0.1488891,-0.0000546,- 0.0924636,-0.0000179,-0.2427793,0.1353136,0.0000066,0.1273987,0.000043 8,-0.0632001,0.0000081,0.1853926,0.0000682,0.7133611,-0.2122836,-0.000 0375,-0.116382,-0.0000023,-0.1628225,0.0000106,-0.1701987,-0.0000145,- 0.480364,-0.4694592,-0.0000107,-0.179671,0.0000135,-0.1628225,0.000000 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THE UNIVERSE IS NOT ONLY QUEERER THAN WE SUPPOSE, BUT QUEERER THAN WE CAN SUPPOSE ... -- J. B. S. HALDANE Job cpu time: 0 days 0 hours 11 minutes 20.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Wed Dec 15 21:14:45 2010.