Entering Gaussian System, Link 0=g03 Input=a00010.gjf Output=a00010.log Initial command: l1.exe .\gxx.inp a00010.log /scrdir=.\ Entering Link 1 = l1.exe PID= 1780. 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 17-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; --------------- Thiocyanic acid --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 0.09653 -1.00205 0.00001 H 1.44821 -0.96534 0.00001 C -0.11518 0.69102 0. N -0.32879 1.836 -0.00003 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 0.096527 -1.002050 0.000010 2 1 0 1.448210 -0.965338 0.000008 3 6 0 -0.115181 0.691019 0.000004 4 7 0 -0.328795 1.836002 -0.000027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 S 0.000000 2 H 1.352181 0.000000 3 C 1.706254 2.277655 0.000000 4 N 2.869745 3.317417 1.164739 0.000000 Stoichiometry CHNS Framework group C1[X(CHNS)] Deg. of freedom 6 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 -1.003049 -0.085516 -0.000010 2 1 0 -1.210370 1.250677 -0.000008 3 6 0 0.700464 0.011152 -0.000004 4 7 0 1.865197 0.007237 0.000027 --------------------------------------------------------------------- Rotational constants (GHZ): 287.2209467 5.7267518 5.6148012 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom S1 Shell 1 S 6 bf 1 - 1 -1.895488747103 -0.161601044423 -0.000018287982 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 -1.895488747103 -0.161601044423 -0.000018287982 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 -1.895488747103 -0.161601044423 -0.000018287982 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 -1.895488747103 -0.161601044423 -0.000018287982 0.1171670000D+00 0.1000000000D+01 0.1000000000D+01 Atom S1 Shell 5 D 1 bf 14 - 19 -1.895488747103 -0.161601044423 -0.000018287982 0.6500000000D+00 0.1000000000D+01 Atom H2 Shell 6 S 3 bf 20 - 20 -2.287268188984 2.363437175074 -0.000014969056 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 7 S 1 bf 21 - 21 -2.287268188984 2.363437175074 -0.000014969056 0.1612777588D+00 0.1000000000D+01 Atom C3 Shell 8 S 6 bf 22 - 22 1.323685566954 0.021074369503 -0.000007829293 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 9 SP 3 bf 23 - 26 1.323685566954 0.021074369503 -0.000007829293 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 10 SP 1 bf 27 - 30 1.323685566954 0.021074369503 -0.000007829293 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 11 D 1 bf 31 - 36 1.323685566954 0.021074369503 -0.000007829293 0.8000000000D+00 0.1000000000D+01 Atom N4 Shell 12 S 6 bf 37 - 37 3.524710677273 0.013676188382 0.000050650361 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 13 SP 3 bf 38 - 41 3.524710677273 0.013676188382 0.000050650361 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 14 SP 1 bf 42 - 45 3.524710677273 0.013676188382 0.000050650361 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N4 Shell 15 D 1 bf 46 - 51 3.524710677273 0.013676188382 0.000050650361 0.8000000000D+00 0.1000000000D+01 There are 51 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. 51 basis functions, 112 primitive gaussians, 51 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 78.2801981640 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 51 RedAO= T NBF= 51 NBsUse= 51 1.00D-06 NBFU= 51 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) 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) 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. Keep R1 integrals in memory in canonical form, NReq= 1436584. 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) = -491.611869299 A.U. after 13 cycles Convg = 0.6646D-08 -V/T = 2.0044 S**2 = 0.0000 Range of M.O.s used for correlation: 1 51 NBasis= 51 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 51 NOA= 15 NOB= 15 NVA= 36 NVB= 36 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 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. Store integrals in memory, NReq= 1310342. There are 15 degrees of freedom in the 1st order CPHF. 12 vectors were produced by pass 0. AX will form 12 AO Fock derivatives at one time. 12 vectors were produced by pass 1. 12 vectors were produced by pass 2. 12 vectors were produced by pass 3. 12 vectors were produced by pass 4. 11 vectors were produced by pass 5. 4 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 1.37D-15 Conv= 1.00D-12. Inverted reduced A of dimension 76 with in-core refinement. Isotropic polarizability for W= 0.000000 27.91 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -88.95323 -14.35445 -10.26240 -8.01559 -5.98106 Alpha occ. eigenvalues -- -5.97683 -5.96962 -0.92172 -0.82064 -0.55085 Alpha occ. eigenvalues -- -0.44371 -0.38926 -0.37473 -0.34658 -0.28885 Alpha virt. eigenvalues -- -0.03516 0.01850 0.03222 0.04369 0.16724 Alpha virt. eigenvalues -- 0.29993 0.31021 0.32916 0.51900 0.53357 Alpha virt. eigenvalues -- 0.54070 0.64913 0.66850 0.70299 0.72047 Alpha virt. eigenvalues -- 0.72416 0.76804 0.85156 0.86450 0.89350 Alpha virt. eigenvalues -- 1.09700 1.15869 1.46568 1.50518 1.50973 Alpha virt. eigenvalues -- 1.59284 1.59712 1.94287 1.94523 2.56412 Alpha virt. eigenvalues -- 2.57811 2.60244 2.97119 3.77847 3.90125 Alpha virt. eigenvalues -- 4.22142 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -88.95323 -14.35445 -10.26240 -8.01559 -5.98106 1 1 S 1S 0.99611 -0.00001 0.00000 -0.27973 0.00104 2 2S 0.01486 0.00001 -0.00001 1.02208 -0.00375 3 2PX 0.00008 -0.00003 0.00004 0.00673 0.89255 4 2PY 0.00006 0.00000 0.00000 0.00651 -0.42900 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.02421 -0.00041 0.00049 0.07892 0.00030 7 3PX -0.00020 0.00010 0.00016 0.00275 0.03104 8 3PY -0.00007 0.00001 -0.00001 0.00108 -0.01327 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00267 -0.00028 0.00527 -0.01412 0.01121 11 4PX -0.00009 -0.00015 0.00296 0.00041 -0.00338 12 4PY 0.00016 -0.00005 0.00066 -0.00190 0.00625 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5XX 0.00848 0.00035 -0.00061 -0.01645 0.00320 15 5YY 0.00847 0.00008 -0.00013 -0.01736 -0.00088 16 5ZZ 0.00849 0.00009 -0.00027 -0.01800 -0.00035 17 5XY 0.00000 0.00002 -0.00003 -0.00006 0.00052 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 H 1S 0.00018 0.00001 -0.00014 -0.00136 0.00145 21 2S -0.00034 0.00004 -0.00054 0.00339 -0.00371 22 3 C 1S 0.00001 0.00007 0.99260 -0.00011 -0.00003 23 2S 0.00018 0.00020 0.04952 0.00021 0.00140 24 2PX -0.00012 -0.00075 -0.00067 0.00048 0.00037 25 2PY 0.00000 0.00001 -0.00009 0.00001 0.00022 26 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 3S -0.00116 -0.00180 -0.00636 0.01101 0.00776 28 3PX -0.00137 -0.00142 0.00662 0.01234 0.02097 29 3PY -0.00005 0.00000 0.00015 0.00047 -0.00010 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 4XX -0.00027 -0.00141 -0.00865 -0.00069 -0.00175 32 4YY 0.00002 0.00007 -0.01017 -0.00013 0.00027 33 4ZZ 0.00001 0.00007 -0.01021 -0.00004 0.00022 34 4XY -0.00002 0.00000 0.00002 -0.00006 -0.00050 35 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 4 N 1S -0.00003 0.99280 -0.00053 0.00039 0.00051 38 2S -0.00006 0.03453 0.00015 0.00152 0.00212 39 2PX -0.00011 -0.00219 0.00008 -0.00009 -0.00037 40 2PY 0.00000 0.00001 0.00000 0.00003 0.00015 41 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 3S 0.00177 0.00544 -0.00543 -0.01707 -0.02323 43 3PX -0.00058 -0.00077 0.00224 0.00567 0.00703 44 3PY 0.00003 0.00000 -0.00007 -0.00025 -0.00028 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4XX 0.00002 -0.00704 0.00026 0.00063 0.00114 47 4YY -0.00009 -0.00829 0.00007 0.00083 0.00093 48 4ZZ -0.00009 -0.00828 0.00007 0.00082 0.00093 49 4XY -0.00001 -0.00001 0.00001 0.00004 -0.00009 50 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -5.97683 -5.96962 -0.92172 -0.82064 -0.55085 1 1 S 1S 0.00264 0.00000 0.01731 0.06726 -0.01663 2 2S -0.00975 0.00000 -0.07980 -0.30363 0.07730 3 2PX 0.42877 0.00000 -0.02324 -0.04338 -0.16082 4 2PY 0.89320 0.00000 -0.00713 -0.03685 0.10238 5 2PZ 0.00000 0.99139 0.00000 0.00000 0.00000 6 3S 0.00105 0.00000 0.15274 0.63432 -0.16080 7 3PX 0.01473 0.00000 0.04779 0.10424 0.40309 8 3PY 0.02727 0.00000 0.01720 0.09117 -0.26025 9 3PZ 0.00000 0.02867 0.00000 0.00000 0.00000 10 4S 0.00299 0.00000 -0.01134 0.18599 -0.10619 11 4PX -0.00144 0.00000 -0.02466 0.00242 0.06021 12 4PY -0.00828 0.00000 -0.00526 0.00734 -0.04236 13 4PZ 0.00000 -0.00819 0.00000 0.00000 0.00000 14 5XX 0.00106 0.00000 0.01338 0.01710 0.07244 15 5YY 0.00083 0.00000 -0.00227 0.01034 -0.06873 16 5ZZ -0.00057 0.00000 -0.00992 -0.02957 -0.00087 17 5XY 0.00070 0.00000 0.00045 -0.00193 0.01579 18 5XZ 0.00000 0.00052 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00049 0.00000 0.00000 0.00000 20 2 H 1S -0.00194 0.00000 0.02450 0.12145 -0.21972 21 2S 0.00238 0.00000 0.01100 0.03988 -0.16035 22 3 C 1S -0.00001 0.00000 -0.16019 -0.02559 -0.09946 23 2S 0.00069 0.00000 0.30303 0.05622 0.21333 24 2PX 0.00016 0.00000 0.17080 -0.23178 -0.24479 25 2PY -0.00026 0.00000 -0.00228 -0.00143 -0.05657 26 2PZ 0.00000 -0.00033 0.00001 0.00000 0.00000 27 3S 0.00492 0.00000 0.11527 0.07278 0.28261 28 3PX 0.01101 0.00000 -0.09715 -0.01204 -0.05461 29 3PY 0.00086 0.00000 -0.00009 0.00199 -0.02111 30 3PZ 0.00000 0.00077 0.00000 0.00000 0.00000 31 4XX -0.00078 0.00000 0.01726 0.01218 0.00777 32 4YY 0.00020 0.00000 -0.01961 0.00010 -0.00507 33 4ZZ 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0.05204 0.00000 0.00000 0.00000 0.04660 42 3S 0.00000 -0.09879 -0.01086 -0.00001 0.00000 43 3PX 0.00000 0.03919 0.00177 0.00000 0.00000 44 3PY 0.00000 -0.00001 -0.00001 0.07465 0.00000 45 3PZ 0.06223 0.00000 0.00000 0.00000 0.07260 46 4XX 0.00000 0.00593 -0.00216 0.00000 0.00000 47 4YY 0.00000 -0.00011 0.00129 0.00000 0.00000 48 4ZZ 0.00000 -0.00005 0.00131 0.00000 0.00000 49 4XY 0.00000 0.00000 0.00000 0.00297 0.00000 50 4XZ 0.00795 0.00000 0.00000 0.00000 0.00279 51 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 4XX 0.00230 32 4YY -0.00012 0.00108 33 4ZZ -0.00014 0.00038 0.00121 34 4XY 0.00000 0.00000 0.00000 0.00109 35 4XZ 0.00000 0.00000 0.00000 0.00000 0.00226 36 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 4 N 1S -0.00108 0.00001 0.00001 0.00000 0.00000 38 2S 0.00757 -0.00098 -0.00099 0.00000 0.00000 39 2PX -0.00799 -0.00164 -0.00176 0.00000 0.00000 40 2PY 0.00000 0.00000 0.00000 0.00423 0.00000 41 2PZ 0.00000 0.00000 0.00000 0.00000 0.00602 42 3S 0.01159 -0.00255 -0.00248 0.00000 0.00000 43 3PX -0.00455 -0.00253 -0.00272 0.00000 0.00000 44 3PY 0.00000 0.00000 0.00000 0.00218 0.00000 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00345 46 4XX -0.00094 -0.00020 -0.00022 0.00000 0.00000 47 4YY -0.00002 0.00009 0.00003 0.00000 0.00000 48 4ZZ -0.00003 0.00003 0.00009 0.00000 0.00000 49 4XY 0.00000 0.00000 0.00000 0.00051 0.00000 50 4XZ 0.00000 0.00000 0.00000 0.00000 0.00060 51 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 4YZ 0.00000 37 4 N 1S 0.00000 2.07622 38 2S 0.00000 -0.03257 0.44399 39 2PX 0.00000 0.00000 0.00000 0.58604 40 2PY 0.00000 0.00000 0.00000 0.00000 0.40344 41 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 3S 0.00000 -0.04642 0.44979 0.00000 0.00000 43 3PX 0.00000 0.00000 0.00000 0.15567 0.00000 44 3PY 0.00000 0.00000 0.00000 0.00000 0.11442 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4XX 0.00000 -0.00032 -0.01099 0.00000 0.00000 47 4YY 0.00000 -0.00052 -0.00821 0.00000 0.00000 48 4ZZ 0.00000 -0.00049 -0.00884 0.00000 0.00000 49 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 50 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 2PZ 0.45504 42 3S 0.00000 0.80848 43 3PX 0.00000 0.00000 0.15574 44 3PY 0.00000 0.00000 0.00000 0.12134 45 3PZ 0.13620 0.00000 0.00000 0.00000 0.15410 46 4XX 0.00000 -0.02364 0.00000 0.00000 0.00000 47 4YY 0.00000 -0.00848 0.00000 0.00000 0.00000 48 4ZZ 0.00000 -0.00938 0.00000 0.00000 0.00000 49 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 50 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 4XX 0.00474 47 4YY -0.00020 0.00084 48 4ZZ -0.00018 0.00029 0.00089 49 4XY 0.00000 0.00000 0.00000 0.00229 50 4XZ 0.00000 0.00000 0.00000 0.00000 0.00232 51 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 51 4YZ 0.00000 Gross orbital populations: 1 1 1 S 1S 1.99863 2 2S 1.98831 3 2PX 1.98663 4 2PY 1.98904 5 2PZ 1.99230 6 3S 1.43061 7 3PX 0.81586 8 3PY 0.95588 9 3PZ 1.27268 10 4S 0.44147 11 4PX 0.13803 12 4PY 0.23028 13 4PZ 0.62008 14 5XX 0.02286 15 5YY 0.02736 16 5ZZ -0.02676 17 5XY 0.01140 18 5XZ 0.00824 19 5YZ 0.00073 20 2 H 1S 0.49810 21 2S 0.36316 22 3 C 1S 1.99188 23 2S 0.72418 24 2PX 0.77145 25 2PY 0.62025 26 2PZ 0.60224 27 3S 0.42410 28 3PX -0.00335 29 3PY 0.38045 30 3PZ 0.36177 31 4XX 0.02608 32 4YY -0.02483 33 4ZZ -0.02684 34 4XY 0.01055 35 4XZ 0.01815 36 4YZ 0.00001 37 4 N 1S 1.99287 38 2S 0.85501 39 2PX 0.92968 40 2PY 0.62336 41 2PZ 0.69385 42 3S 1.09611 43 3PX 0.40172 44 3PY 0.37121 45 3PZ 0.41640 46 4XX -0.00967 47 4YY -0.01879 48 4ZZ -0.02019 49 4XY 0.01390 50 4XZ 0.01355 51 4YZ 0.00000 Condensed to atoms (all electrons): 1 2 3 4 1 S 15.435730 0.256761 0.262853 -0.051710 2 H 0.256761 0.624628 -0.019296 -0.000830 3 C 0.262853 -0.019296 4.848693 0.783833 4 N -0.051710 -0.000830 0.783833 6.627724 Mulliken atomic charges: 1 1 S 0.096365 2 H 0.138736 3 C 0.123916 4 N -0.359018 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.235102 2 H 0.000000 3 C 0.123916 4 N -0.359018 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S 0.118712 2 H 0.038876 3 C 0.138525 4 N -0.296113 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.157588 2 H 0.000000 3 C 0.138525 4 N -0.296113 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 222.1085 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.1749 Y= 1.0321 Z= 0.0000 Tot= 3.3385 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.1704 YY= -21.8282 ZZ= -25.1959 XY= -1.7961 XZ= -0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1056 YY= 3.2366 ZZ= -0.1310 XY= -1.7961 XZ= -0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.8991 YYY= 1.6957 ZZZ= 0.0000 XYY= -2.5480 XXY= 2.5094 XXZ= -0.0002 XZZ= 0.7044 YZZ= 0.3677 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -261.3111 YYYY= -28.6094 ZZZZ= -28.9707 XXXY= -4.4733 XXXZ= -0.0016 YYYX= -2.8516 YYYZ= 0.0000 ZZZX= -0.0012 ZZZY= 0.0000 XXYY= -42.9233 XXZZ= -46.7516 YYZZ= -10.0469 XXYZ= 0.0000 YYXZ= -0.0004 ZZXY= -0.6268 N-N= 7.828019816404D+01 E-N=-1.319897372070D+03 KE= 4.894623994803D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -88.95323 120.97872 2 (A)--O -14.35445 21.96340 3 (A)--O -10.26240 15.87565 4 (A)--O -8.01559 18.49913 5 (A)--O -5.98106 17.49659 6 (A)--O -5.97683 17.51172 7 (A)--O -5.96962 17.52825 8 (A)--O -0.92172 2.25008 9 (A)--O -0.82064 2.25959 10 (A)--O -0.55085 1.75028 11 (A)--O -0.44371 1.80029 12 (A)--O -0.38926 1.41563 13 (A)--O -0.37473 2.02953 14 (A)--O -0.34658 1.53302 15 (A)--O -0.28885 1.83932 16 (A)--V -0.03516 1.46215 17 (A)--V 0.01850 2.09446 18 (A)--V 0.03222 1.74747 19 (A)--V 0.04369 1.70346 20 (A)--V 0.16724 1.07615 21 (A)--V 0.29993 1.79138 22 (A)--V 0.31021 2.16537 23 (A)--V 0.32916 2.13253 24 (A)--V 0.51900 2.24778 25 (A)--V 0.53357 2.16022 26 (A)--V 0.54070 2.09322 27 (A)--V 0.64913 2.17546 28 (A)--V 0.66850 1.87588 29 (A)--V 0.70299 2.27488 30 (A)--V 0.72047 2.52836 31 (A)--V 0.72416 2.59690 32 (A)--V 0.76804 2.90589 33 (A)--V 0.85156 2.37238 34 (A)--V 0.86450 2.31910 35 (A)--V 0.89350 2.51602 36 (A)--V 1.09700 2.78520 37 (A)--V 1.15869 3.44865 38 (A)--V 1.46568 2.74360 39 (A)--V 1.50518 2.61345 40 (A)--V 1.50973 2.62012 41 (A)--V 1.59284 2.99399 42 (A)--V 1.59712 3.01770 43 (A)--V 1.94287 3.06062 44 (A)--V 1.94523 3.06427 45 (A)--V 2.56412 4.08742 46 (A)--V 2.57811 3.92397 47 (A)--V 2.60244 4.40792 48 (A)--V 2.97119 6.06426 49 (A)--V 3.77847 11.36584 50 (A)--V 3.90125 10.95403 51 (A)--V 4.22142 10.65232 Total kinetic energy from orbitals= 4.894623994803D+02 Exact polarizability: 44.873 -1.542 21.642 0.000 0.000 17.207 Approx polarizability: 82.333 -2.992 31.978 0.001 0.000 23.712 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000008024 -0.000078020 0.000000600 2 1 -0.000005512 0.000011426 0.000000050 3 6 -0.000032749 0.000208159 -0.000001614 4 7 0.000030236 -0.000141565 0.000000964 ------------------------------------------------------------------- Cartesian Forces: Max 0.000208159 RMS 0.000077284 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 S 0.000008( 1) -0.000078( 5) 0.000001( 9) 2 H -0.000006( 2) 0.000011( 6) 0.000000( 10) 3 C -0.000033( 3) 0.000208( 7) -0.000002( 11) 4 N 0.000030( 4) -0.000142( 8) 0.000001( 12) ------------------------------------------------------------------------ Internal Forces: Max 0.000208159 RMS 0.000077284 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. 51 basis functions, 112 primitive gaussians, 51 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 78.2801981640 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 51 RedAO= T NBF= 51 NBsUse= 51 1.00D-06 NBFU= 51 The nuclear repulsion energy is now 78.2801981640 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. Keep R1 integrals in memory in canonical form, NReq= 1436550. SCF Done: E(RB+HF-LYP) = -491.614309985 A.U. after 9 cycles Convg = 0.2136D-08 -V/T = 2.0044 S**2 = 0.0000 Range of M.O.s used for correlation: 1 51 NBasis= 51 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 51 NOA= 15 NOB= 15 NVA= 36 NVB= 36 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 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. Store integrals in memory, NReq= 1310078. 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. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 6.57D-16 Conv= 1.00D-12. Inverted reduced A of dimension 30 with in-core refinement. Isotropic polarizability for W= 0.000000 27.92 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.95188 -14.35587 -10.26435 -8.01423 -5.97972 Alpha occ. eigenvalues -- -5.97543 -5.96824 -0.92351 -0.81991 -0.54993 Alpha occ. eigenvalues -- -0.44270 -0.39026 -0.37771 -0.34805 -0.28852 Alpha virt. eigenvalues -- -0.03429 0.01969 0.03056 0.04370 0.16743 Alpha virt. eigenvalues -- 0.30256 0.31373 0.33161 0.51699 0.53166 Alpha virt. eigenvalues -- 0.53946 0.65058 0.66467 0.70446 0.71976 Alpha virt. eigenvalues -- 0.72300 0.76762 0.84991 0.86291 0.89373 Alpha virt. eigenvalues -- 1.09837 1.15837 1.46311 1.50314 1.50771 Alpha virt. eigenvalues -- 1.59101 1.59529 1.94063 1.94301 2.56192 Alpha virt. eigenvalues -- 2.57594 2.60022 2.96904 3.77775 3.89984 Alpha virt. eigenvalues -- 4.22072 Condensed to atoms (all electrons): 1 2 3 4 1 S 15.422983 0.257230 0.264435 -0.052271 2 H 0.257230 0.620639 -0.018465 -0.000798 3 C 0.264435 -0.018465 4.842697 0.788311 4 N -0.052271 -0.000798 0.788311 6.636798 Mulliken atomic charges: 1 1 S 0.107624 2 H 0.141394 3 C 0.123022 4 N -0.372041 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.249018 2 H 0.000000 3 C 0.123022 4 N -0.372041 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S 0.122690 2 H 0.043201 3 C 0.153554 4 N -0.319445 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.165891 2 H 0.000000 3 C 0.153554 4 N -0.319445 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 222.1559 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.3908 Y= 1.0394 Z= 0.0000 Tot= 3.5465 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.2818 YY= -21.8004 ZZ= -25.1760 XY= -1.8029 XZ= -0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1957 YY= 3.2857 ZZ= -0.0899 XY= -1.8029 XZ= -0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -20.0150 YYY= 1.7290 ZZZ= 0.0000 XYY= -2.6774 XXY= 2.5089 XXZ= -0.0002 XZZ= 0.5755 YZZ= 0.3659 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -262.3870 YYYY= -28.4979 ZZZZ= -28.8953 XXXY= -4.4616 XXXZ= -0.0016 YYYX= -2.8923 YYYZ= 0.0000 ZZZX= -0.0012 ZZZY= 0.0000 XXYY= -42.9141 XXZZ= -46.7569 YYZZ= -10.0226 XXYZ= 0.0000 YYXZ= -0.0004 ZZXY= -0.6232 N-N= 7.828019816404D+01 E-N=-1.319900872862D+03 KE= 4.894631668901D+02 Exact polarizability: 44.988 -1.531 21.599 0.000 0.000 17.187 Approx polarizability: 82.619 -2.940 31.910 0.001 0.000 23.680 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000137756 -0.000256394 -0.000000606 2 1 0.000038837 -0.000034700 -0.000000050 3 6 -0.000438976 0.000322180 0.000001625 4 7 0.000537894 -0.000031086 -0.000000969 ------------------------------------------------------------------- Cartesian Forces: Max 0.000537894 RMS 0.000237035 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. 51 basis functions, 112 primitive gaussians, 51 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 78.2801981640 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 51 RedAO= T NBF= 51 NBsUse= 51 1.00D-06 NBFU= 51 The nuclear repulsion energy is now 78.2801981640 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. Keep R1 integrals in memory in canonical form, NReq= 1436550. SCF Done: E(RB+HF-LYP) = -491.609588867 A.U. after 9 cycles Convg = 0.2162D-08 -V/T = 2.0044 S**2 = 0.0000 Range of M.O.s used for correlation: 1 51 NBasis= 51 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 51 NOA= 15 NOB= 15 NVA= 36 NVB= 36 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 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. Store integrals in memory, NReq= 1310078. 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. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 4.87D-16 Conv= 1.00D-12. Inverted reduced A of dimension 30 with in-core refinement. Isotropic polarizability for W= 0.000000 27.89 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.95461 -14.35305 -10.26046 -8.01699 -5.98243 Alpha occ. eigenvalues -- -5.97825 -5.97103 -0.91995 -0.82138 -0.55178 Alpha occ. eigenvalues -- -0.44480 -0.38833 -0.37173 -0.34507 -0.28913 Alpha virt. eigenvalues -- -0.03615 0.01721 0.03388 0.04381 0.16706 Alpha virt. eigenvalues -- 0.29726 0.30672 0.32669 0.52089 0.53555 Alpha virt. eigenvalues -- 0.54194 0.64761 0.67237 0.70149 0.72115 Alpha virt. eigenvalues -- 0.72526 0.76849 0.85326 0.86615 0.89329 Alpha virt. eigenvalues -- 1.09562 1.15901 1.46825 1.50722 1.51175 Alpha virt. eigenvalues -- 1.59467 1.59894 1.94510 1.94745 2.56631 Alpha virt. eigenvalues -- 2.58028 2.60466 2.97336 3.77912 3.90269 Alpha virt. eigenvalues -- 4.22212 Condensed to atoms (all electrons): 1 2 3 4 1 S 15.448519 0.256263 0.261207 -0.051129 2 H 0.256263 0.628649 -0.020140 -0.000863 3 C 0.261207 -0.020140 4.855134 0.779033 4 N -0.051129 -0.000863 0.779033 6.618956 Mulliken atomic charges: 1 1 S 0.085140 2 H 0.136091 3 C 0.124767 4 N -0.345998 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.221231 2 H 0.000000 3 C 0.124767 4 N -0.345998 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S 0.114684 2 H 0.034569 3 C 0.123612 4 N -0.272865 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.149253 2 H 0.000000 3 C 0.123612 4 N -0.272865 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 222.0625 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.9597 Y= 1.0246 Z= 0.0000 Tot= 3.1320 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.0605 YY= -21.8562 ZZ= -25.2159 XY= -1.7892 XZ= -0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.0163 YY= 3.1880 ZZ= -0.1717 XY= -1.7892 XZ= -0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -17.7841 YYY= 1.6624 ZZZ= 0.0000 XYY= -2.4188 XXY= 2.5099 XXZ= -0.0002 XZZ= 0.8326 YZZ= 0.3694 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -260.2526 YYYY= -28.7214 ZZZZ= -29.0464 XXXY= -4.4852 XXXZ= -0.0016 YYYX= -2.8108 YYYZ= 0.0000 ZZZX= -0.0012 ZZZY= 0.0000 XXYY= -42.9338 XXZZ= -46.7476 YYZZ= -10.0714 XXYZ= 0.0000 YYXZ= -0.0004 ZZXY= -0.6304 N-N= 7.828019816404D+01 E-N=-1.319893426729D+03 KE= 4.894614913176D+02 Exact polarizability: 44.769 -1.552 21.685 0.000 0.000 17.228 Approx polarizability: 82.073 -3.043 32.046 0.001 0.000 23.744 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000022844 0.000236876 -0.000000595 2 1 -0.000023971 0.000036234 -0.000000050 3 6 0.000786083 -0.000310555 0.000001601 4 7 -0.000739269 0.000037445 -0.000000957 ------------------------------------------------------------------- Cartesian Forces: Max 0.000786083 RMS 0.000331765 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. 51 basis functions, 112 primitive gaussians, 51 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 78.2801981640 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 51 RedAO= T NBF= 51 NBsUse= 51 1.00D-06 NBFU= 51 The nuclear repulsion energy is now 78.2801981640 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. Keep R1 integrals in memory in canonical form, NReq= 1436550. SCF Done: E(RB+HF-LYP) = -491.611140646 A.U. after 9 cycles Convg = 0.3836D-08 -V/T = 2.0044 S**2 = 0.0000 Range of M.O.s used for correlation: 1 51 NBasis= 51 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 51 NOA= 15 NOB= 15 NVA= 36 NVB= 36 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 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. Store integrals in memory, NReq= 1310078. 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. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 4.60D-16 Conv= 1.00D-12. Inverted reduced A of dimension 30 with in-core refinement. Isotropic polarizability for W= 0.000000 27.92 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.95374 -14.35468 -10.26257 -8.01601 -5.98147 Alpha occ. eigenvalues -- -5.97728 -5.97000 -0.92193 -0.82109 -0.55153 Alpha occ. eigenvalues -- -0.44375 -0.38942 -0.37497 -0.34673 -0.28897 Alpha virt. eigenvalues -- -0.03580 0.01820 0.03205 0.04297 0.16712 Alpha virt. eigenvalues -- 0.29955 0.31166 0.32924 0.51935 0.53273 Alpha virt. eigenvalues -- 0.54055 0.64778 0.66815 0.70284 0.72050 Alpha virt. eigenvalues -- 0.72401 0.76763 0.85105 0.86434 0.89363 Alpha virt. eigenvalues -- 1.09599 1.15844 1.46546 1.50499 1.50954 Alpha virt. eigenvalues -- 1.59265 1.59693 1.94268 1.94504 2.56390 Alpha virt. eigenvalues -- 2.57792 2.60225 2.97100 3.77825 3.90105 Alpha virt. eigenvalues -- 4.22122 Condensed to atoms (all electrons): 1 2 3 4 1 S 15.429454 0.251930 0.263303 -0.051577 2 H 0.251930 0.639176 -0.019103 -0.000851 3 C 0.263303 -0.019103 4.849240 0.783610 4 N -0.051577 -0.000851 0.783610 6.627504 Mulliken atomic charges: 1 1 S 0.106890 2 H 0.128847 3 C 0.122950 4 N -0.358686 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.235737 2 H 0.000000 3 C 0.122950 4 N -0.358686 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S 0.128763 2 H 0.028951 3 C 0.137752 4 N -0.295467 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.157715 2 H 0.000000 3 C 0.137752 4 N -0.295467 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 222.1284 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.1674 Y= 0.9280 Z= 0.0000 Tot= 3.3006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.1729 YY= -21.8601 ZZ= -25.1883 XY= -1.7578 XZ= -0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.0991 YY= 3.2137 ZZ= -0.1145 XY= -1.7578 XZ= -0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.8708 YYY= 1.4711 ZZZ= 0.0000 XYY= -2.5043 XXY= 2.3045 XXZ= -0.0002 XZZ= 0.6972 YZZ= 0.3294 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -261.2927 YYYY= -28.7695 ZZZZ= -28.9451 XXXY= -4.4551 XXXZ= -0.0016 YYYX= -2.6761 YYYZ= 0.0000 ZZZX= -0.0012 ZZZY= 0.0000 XXYY= -42.9828 XXZZ= -46.7380 YYZZ= -10.0469 XXYZ= 0.0000 YYXZ= -0.0004 ZZXY= -0.6121 N-N= 7.828019816404D+01 E-N=-1.319886886337D+03 KE= 4.894626573109D+02 Exact polarizability: 44.885 -1.585 21.672 0.000 0.000 17.206 Approx polarizability: 82.379 -3.065 32.044 0.001 0.000 23.708 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000227777 -0.000635679 -0.000000601 2 1 0.000194899 0.000090355 -0.000000049 3 6 0.000149564 0.000031245 0.000001612 4 7 -0.000116686 0.000514080 -0.000000962 ------------------------------------------------------------------- Cartesian Forces: Max 0.000635679 RMS 0.000258741 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. 51 basis functions, 112 primitive gaussians, 51 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 78.2801981640 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 51 RedAO= T NBF= 51 NBsUse= 51 1.00D-06 NBFU= 51 The nuclear repulsion energy is now 78.2801981640 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. Keep R1 integrals in memory in canonical form, NReq= 1436550. SCF Done: E(RB+HF-LYP) = -491.612675238 A.U. after 9 cycles Convg = 0.3793D-08 -V/T = 2.0044 S**2 = 0.0000 Range of M.O.s used for correlation: 1 51 NBasis= 51 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 51 NOA= 15 NOB= 15 NVA= 36 NVB= 36 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 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. Store integrals in memory, NReq= 1310078. 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. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 4.50D-16 Conv= 1.00D-12. Inverted reduced A of dimension 30 with in-core refinement. Isotropic polarizability for W= 0.000000 27.90 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.95274 -14.35424 -10.26224 -8.01519 -5.98066 Alpha occ. eigenvalues -- -5.97639 -5.96926 -0.92153 -0.82021 -0.55018 Alpha occ. eigenvalues -- -0.44369 -0.38910 -0.37450 -0.34643 -0.28873 Alpha virt. eigenvalues -- -0.03456 0.01878 0.03237 0.04441 0.16736 Alpha virt. eigenvalues -- 0.30007 0.30902 0.32908 0.51864 0.53440 Alpha virt. eigenvalues -- 0.54085 0.65047 0.66884 0.70314 0.72045 Alpha virt. eigenvalues -- 0.72429 0.76845 0.85205 0.86465 0.89339 Alpha virt. eigenvalues -- 1.09801 1.15892 1.46589 1.50536 1.50993 Alpha virt. eigenvalues -- 1.59302 1.59729 1.94305 1.94541 2.56433 Alpha virt. eigenvalues -- 2.57830 2.60263 2.97138 3.77868 3.90144 Alpha virt. eigenvalues -- 4.22160 Condensed to atoms (all electrons): 1 2 3 4 1 S 15.442253 0.261361 0.262380 -0.051858 2 H 0.261361 0.610336 -0.019474 -0.000810 3 C 0.262380 -0.019474 4.848318 0.783892 4 N -0.051858 -0.000810 0.783892 6.628109 Mulliken atomic charges: 1 1 S 0.085863 2 H 0.148587 3 C 0.124884 4 N -0.359334 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.234450 2 H 0.000000 3 C 0.124884 4 N -0.359334 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S 0.108692 2 H 0.048755 3 C 0.139296 4 N -0.296743 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.157447 2 H 0.000000 3 C 0.139296 4 N -0.296743 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 222.0894 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.1822 Y= 1.1359 Z= 0.0000 Tot= 3.3789 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.1679 YY= -21.7973 ZZ= -25.2035 XY= -1.8340 XZ= -0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1117 YY= 3.2590 ZZ= -0.1473 XY= -1.8340 XZ= -0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.9261 YYY= 1.9196 ZZZ= 0.0000 XYY= -2.5906 XXY= 2.7138 XXZ= -0.0002 XZZ= 0.7117 YZZ= 0.4060 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -261.3292 YYYY= -28.4540 ZZZZ= -28.9964 XXXY= -4.4905 XXXZ= -0.0016 YYYX= -3.0258 YYYZ= 0.0000 ZZZX= -0.0012 ZZZY= 0.0000 XXYY= -42.8656 XXZZ= -46.7653 YYZZ= -10.0475 XXYZ= 0.0000 YYXZ= -0.0004 ZZXY= -0.6414 N-N= 7.828019816404D+01 E-N=-1.319907542071D+03 KE= 4.894620597365D+02 Exact polarizability: 44.864 -1.499 21.613 0.000 0.000 17.210 Approx polarizability: 82.287 -2.919 31.913 0.001 0.000 23.715 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000070508 0.000584806 -0.000000600 2 1 -0.000173310 -0.000058442 -0.000000051 3 6 0.000271446 -0.000019780 0.000001616 4 7 -0.000168645 -0.000506585 -0.000000965 ------------------------------------------------------------------- Cartesian Forces: Max 0.000584806 RMS 0.000248255 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. 51 basis functions, 112 primitive gaussians, 51 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 78.2801981640 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 51 RedAO= T NBF= 51 NBsUse= 51 1.00D-06 NBFU= 51 The nuclear repulsion energy is now 78.2801981640 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. Keep R1 integrals in memory in canonical form, NReq= 1436550. SCF Done: E(RB+HF-LYP) = -491.611900058 A.U. after 8 cycles Convg = 0.7679D-08 -V/T = 2.0044 S**2 = 0.0000 Range of M.O.s used for correlation: 1 51 NBasis= 51 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 51 NOA= 15 NOB= 15 NVA= 36 NVB= 36 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 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. Store integrals in memory, NReq= 1310078. 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. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 6.18D-16 Conv= 1.00D-12. Inverted reduced A of dimension 30 with in-core refinement. Isotropic polarizability for W= 0.000000 27.91 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.95324 -14.35446 -10.26241 -8.01560 -5.98106 Alpha occ. eigenvalues -- -5.97683 -5.96963 -0.92173 -0.82065 -0.55085 Alpha occ. eigenvalues -- -0.44372 -0.38926 -0.37473 -0.34658 -0.28885 Alpha virt. eigenvalues -- -0.03517 0.01850 0.03221 0.04368 0.16722 Alpha virt. eigenvalues -- 0.29989 0.31005 0.32938 0.51899 0.53354 Alpha virt. eigenvalues -- 0.54074 0.64913 0.66850 0.70299 0.72046 Alpha virt. eigenvalues -- 0.72416 0.76804 0.85156 0.86449 0.89352 Alpha virt. eigenvalues -- 1.09700 1.15868 1.46568 1.50518 1.50973 Alpha virt. eigenvalues -- 1.59284 1.59711 1.94287 1.94523 2.56411 Alpha virt. eigenvalues -- 2.57811 2.60244 2.97119 3.77847 3.90124 Alpha virt. eigenvalues -- 4.22141 Condensed to atoms (all electrons): 1 2 3 4 1 S 15.435945 0.256700 0.262748 -0.051744 2 H 0.256700 0.624659 -0.019273 -0.000828 3 C 0.262748 -0.019273 4.848862 0.783746 4 N -0.051744 -0.000828 0.783746 6.627836 Mulliken atomic charges: 1 1 S 0.096351 2 H 0.138743 3 C 0.123917 4 N -0.359010 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.235094 2 H 0.000000 3 C 0.123917 4 N -0.359010 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S 0.118695 2 H 0.038890 3 C 0.138522 4 N -0.296107 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.157585 2 H 0.000000 3 C 0.138522 4 N -0.296107 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 222.1087 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.1749 Y= 1.0321 Z= -0.0827 Tot= 3.3395 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.1704 YY= -21.8283 ZZ= -25.1961 XY= -1.7961 XZ= 0.0062 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1054 YY= 3.2367 ZZ= -0.1312 XY= -1.7961 XZ= 0.0062 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.8987 YYY= 1.6958 ZZZ= -0.1390 XYY= -2.5479 XXY= 2.5094 XXZ= -0.1505 XZZ= 0.7046 YZZ= 0.3677 YYZ= -0.0353 XYZ= -0.0013 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -261.3109 YYYY= -28.6095 ZZZZ= -28.9718 XXXY= -4.4733 XXXZ= -0.0668 YYYX= -2.8516 YYYZ= 0.0022 ZZZX= 0.0507 ZZZY= -0.0021 XXYY= -42.9234 XXZZ= -46.7520 YYZZ= -10.0471 XXYZ= -0.0014 YYXZ= 0.0051 ZZXY= -0.6268 N-N= 7.828019816404D+01 E-N=-1.319897218932D+03 KE= 4.894623534423D+02 Exact polarizability: 44.875 -1.542 21.642 -0.020 -0.002 17.208 Approx polarizability: 82.333 -2.992 31.978 -0.035 0.008 23.712 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000080686 -0.000003928 -0.000005662 2 1 0.000012848 -0.000005937 -0.000326302 3 6 0.000210990 0.000005721 -0.000196989 4 7 -0.000143152 0.000004144 0.000528952 ------------------------------------------------------------------- Cartesian Forces: Max 0.000528952 RMS 0.000203487 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. 51 basis functions, 112 primitive gaussians, 51 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 78.2801981640 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 51 RedAO= T NBF= 51 NBsUse= 51 1.00D-06 NBFU= 51 The nuclear repulsion energy is now 78.2801981640 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. Keep R1 integrals in memory in canonical form, NReq= 1436550. SCF Done: E(RB+HF-LYP) = -491.611899991 A.U. after 8 cycles Convg = 0.7679D-08 -V/T = 2.0044 S**2 = 0.0000 Range of M.O.s used for correlation: 1 51 NBasis= 51 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 51 NOA= 15 NOB= 15 NVA= 36 NVB= 36 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 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. Store integrals in memory, NReq= 1310078. 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. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 4.37D-16 Conv= 1.00D-12. Inverted reduced A of dimension 30 with in-core refinement. Isotropic polarizability for W= 0.000000 27.91 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.95324 -14.35446 -10.26241 -8.01560 -5.98106 Alpha occ. eigenvalues -- -5.97683 -5.96963 -0.92173 -0.82065 -0.55085 Alpha occ. eigenvalues -- -0.44372 -0.38926 -0.37473 -0.34658 -0.28885 Alpha virt. eigenvalues -- -0.03517 0.01850 0.03221 0.04368 0.16722 Alpha virt. eigenvalues -- 0.29989 0.31005 0.32938 0.51899 0.53354 Alpha virt. eigenvalues -- 0.54074 0.64913 0.66850 0.70299 0.72046 Alpha virt. eigenvalues -- 0.72416 0.76804 0.85156 0.86449 0.89352 Alpha virt. eigenvalues -- 1.09700 1.15868 1.46568 1.50518 1.50973 Alpha virt. eigenvalues -- 1.59284 1.59711 1.94287 1.94523 2.56411 Alpha virt. eigenvalues -- 2.57811 2.60244 2.97119 3.77847 3.90124 Alpha virt. eigenvalues -- 4.22141 Condensed to atoms (all electrons): 1 2 3 4 1 S 15.435945 0.256700 0.262748 -0.051743 2 H 0.256700 0.624659 -0.019273 -0.000828 3 C 0.262748 -0.019273 4.848863 0.783746 4 N -0.051743 -0.000828 0.783746 6.627835 Mulliken atomic charges: 1 1 S 0.096351 2 H 0.138743 3 C 0.123916 4 N -0.359010 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.235093 2 H 0.000000 3 C 0.123916 4 N -0.359010 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S 0.118695 2 H 0.038890 3 C 0.138521 4 N -0.296106 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.157585 2 H 0.000000 3 C 0.138521 4 N -0.296106 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 222.1087 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.1749 Y= 1.0321 Z= 0.0826 Tot= 3.3395 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.1704 YY= -21.8283 ZZ= -25.1961 XY= -1.7961 XZ= -0.0064 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1054 YY= 3.2367 ZZ= -0.1312 XY= -1.7961 XZ= -0.0064 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.8987 YYY= 1.6958 ZZZ= 0.1391 XYY= -2.5479 XXY= 2.5094 XXZ= 0.1501 XZZ= 0.7046 YZZ= 0.3677 YYZ= 0.0353 XYZ= 0.0013 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -261.3109 YYYY= -28.6095 ZZZZ= -28.9718 XXXY= -4.4733 XXXZ= 0.0636 YYYX= -2.8516 YYYZ= -0.0022 ZZZX= -0.0532 ZZZY= 0.0021 XXYY= -42.9234 XXZZ= -46.7520 YYZZ= -10.0471 XXYZ= 0.0013 YYXZ= -0.0058 ZZXY= -0.6268 N-N= 7.828019816404D+01 E-N=-1.319897219050D+03 KE= 4.894623535018D+02 Exact polarizability: 44.875 -1.542 21.642 0.021 0.002 17.208 Approx polarizability: 82.333 -2.992 31.978 0.037 -0.008 23.712 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000080692 -0.000003924 0.000004461 2 1 0.000012845 -0.000005939 0.000326202 3 6 0.000210963 0.000005720 0.000200216 4 7 -0.000143117 0.000004143 -0.000530878 ------------------------------------------------------------------- Cartesian Forces: Max 0.000530878 RMS 0.000204147 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 2 J= 1 Difference= 1.2666025414D-04 Isotropic polarizability= 27.91 Bohr**3. 1 2 3 1 0.448763D+02 2 -0.154149D+01 0.216421D+02 3 0.405901D-03 -0.400677D-05 0.172079D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 3.4714954787D-05 Max difference between off-diagonal polar derivs: MXY= 3 1 M= 3 D= 3.1702170458D-04 Max difference in off-diagonal hyperpolarizabilities= 1.4122407825D-03 ZZY Final packed hyperpolarizability: K= 1 block: 1 1 0.579456D+02 K= 2 block: 1 2 1 0.553514D+01 2 -0.227129D+02 0.157196D+02 K= 3 block: 1 2 3 1 0.121078D-03 2 0.121214D-04 -0.297782D-03 3 -0.109182D+02 -0.103644D+01 -0.800386D-03 Full mass-weighted force constant matrix: Low frequencies --- -5.6596 -0.0025 0.0019 0.0034 13.4651 62.5349 Low frequencies --- 334.0991 397.2858 692.6679 Diagonal vibrational polarizability: 0.5180318 0.9744118 0.3441047 Diagonal vibrational hyperpolarizability: -12.2716564 -6.0815843 -0.0006827 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 -- 334.0985 397.2851 692.6679 Red. masses -- 6.3444 11.5905 16.4546 Frc consts -- 0.4172 1.0778 4.6515 IR Inten -- 4.4753 2.0182 0.3204 Raman Activ -- 5.0346 1.9628 2.7737 Depolar (P) -- 0.7193 0.7500 0.1668 Depolar (U) -- 0.8368 0.8571 0.2858 Atom AN X Y Z X Y Z X Y Z 1 16 -0.04 0.07 0.00 0.00 0.00 0.12 0.47 0.02 0.00 2 1 0.71 0.19 0.00 0.00 0.00 0.31 0.28 0.00 0.00 3 6 0.02 -0.59 0.00 0.00 0.00 -0.84 -0.53 -0.08 0.00 4 7 0.02 0.32 0.00 0.00 0.00 0.43 -0.65 0.01 0.00 4 5 6 A A A Frequencies -- 995.3946 2298.8807 2675.1757 Red. masses -- 1.1475 12.5991 1.0392 Frc consts -- 0.6699 39.2304 4.3820 IR Inten -- 11.2858 16.4011 1.4543 Raman Activ -- 15.4331 74.4764 143.1434 Depolar (P) -- 0.6919 0.3017 0.3544 Depolar (U) -- 0.8179 0.4635 0.5233 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 -0.03 0.00 -0.03 0.00 0.00 0.00 -0.03 0.00 2 1 0.99 0.12 0.00 -0.07 -0.09 0.00 -0.15 0.99 0.00 3 6 -0.01 0.09 0.00 0.79 0.00 0.00 0.01 0.00 0.00 4 7 -0.01 -0.01 0.00 -0.60 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 7 and mass 14.00307 Molecular mass: 58.98297 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 6.28346 315.14221 321.42567 X 0.99984 -0.01764 -0.00001 Y 0.01764 0.99984 0.00000 Z 0.00001 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 13.78442 0.27484 0.26947 Rotational constants (GHZ): 287.22095 5.72675 5.61480 Zero-point vibrational energy 44223.0 (Joules/Mol) 10.56954 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 480.69 571.60 996.59 1432.15 3307.57 (Kelvin) 3848.98 Zero-point correction= 0.016844 (Hartree/Particle) Thermal correction to Energy= 0.020521 Thermal correction to Enthalpy= 0.021465 Thermal correction to Gibbs Free Energy= -0.007922 Sum of electronic and zero-point Energies= -491.595026 Sum of electronic and thermal Energies= -491.591349 Sum of electronic and thermal Enthalpies= -491.590404 Sum of electronic and thermal Free Energies= -491.619791 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 12.877 10.275 61.849 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.144 Rotational 0.889 2.981 21.081 Vibrational 11.100 4.314 2.624 Vibration 1 0.716 1.607 1.240 Vibration 2 0.764 1.476 0.973 Q Log10(Q) Ln(Q) Total Bot 0.440195D+04 3.643645 8.389803 Total V=0 0.246130D+12 11.391164 26.229125 Vib (Bot) 0.273754D-07 -7.562640 -17.413621 Vib (Bot) 1 0.557839D+00 -0.253491 -0.583684 Vib (Bot) 2 0.449526D+00 -0.347245 -0.799562 Vib (V=0) 0.153066D+01 0.184880 0.425702 Vib (V=0) 1 0.124912D+01 0.096605 0.222442 Vib (V=0) 2 0.117236D+01 0.069062 0.159022 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.178051D+08 7.250545 16.694997 Rotational 0.903107D+04 3.955739 9.108426 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000008024 -0.000078020 0.000000600 2 1 -0.000005512 0.000011426 0.000000050 3 6 -0.000032749 0.000208159 -0.000001614 4 7 0.000030236 -0.000141565 0.000000964 ------------------------------------------------------------------- Cartesian Forces: Max 0.000208159 RMS 0.000077284 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 S 0.000008( 1) -0.000078( 5) 0.000001( 9) 2 H -0.000006( 2) 0.000011( 6) 0.000000( 10) 3 C -0.000033( 3) 0.000208( 7) -0.000002( 11) 4 N 0.000030( 4) -0.000142( 8) 0.000001( 12) ------------------------------------------------------------------------ Internal Forces: Max 0.000208159 RMS 0.000077284 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. The second derivative matrix: X1 Y1 Z1 X2 Y2 X1 0.29915 Y1 -0.00136 0.28717 Z1 0.00000 0.00000 0.00734 X2 -0.26288 -0.00911 0.00000 0.26442 Y2 -0.03601 -0.02397 0.00000 0.00595 0.03355 Z2 0.00000 0.00000 0.00047 0.00000 0.00000 X3 -0.04737 0.00140 0.00000 -0.00240 0.03377 Y3 0.02958 -0.24379 0.00000 0.00646 -0.01060 Z3 0.00000 0.00000 -0.01945 0.00000 0.00000 X4 0.01110 0.00907 0.00000 0.00086 -0.00370 Y4 0.00780 -0.01941 0.00000 -0.00330 0.00102 Z4 0.00000 0.00000 0.01164 0.00000 0.00000 Z2 X3 Y3 Z3 X4 Z2 0.00020 X3 0.00000 0.11651 Y3 0.00000 -0.24726 1.42140 Z3 -0.00162 0.00001 -0.00003 0.05235 X4 0.00000 -0.06673 0.21122 -0.00001 0.05477 Y4 0.00000 0.21209 -1.16702 0.00003 -0.21658 Z4 0.00096 -0.00001 0.00003 -0.03128 0.00001 Y4 Z4 Y4 1.18540 Z4 -0.00003 0.01867 Eigenvalues --- 0.02424 0.07714 0.11056 0.37645 0.41267 Eigenvalues --- 2.56587 Angle between quadratic step and forces= 72.43 degrees. Linear search not attempted -- first point. TrRot= 0.000004 -0.000082 0.000001 -0.000010 0.000001 -0.000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.18241 0.00001 0.00000 0.00000 -0.00003 0.18238 Y1 -1.89360 -0.00008 0.00000 -0.00017 -0.00026 -1.89386 Z1 0.00002 0.00000 0.00000 0.00000 0.00001 0.00002 X2 2.73672 -0.00001 0.00000 -0.00004 -0.00007 2.73665 Y2 -1.82422 0.00001 0.00000 0.00044 0.00031 -1.82392 Z2 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 X3 -0.21766 -0.00003 0.00000 -0.00017 -0.00014 -0.21780 Y3 1.30584 0.00021 0.00000 0.00008 0.00000 1.30584 Z3 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 X4 -0.62133 0.00003 0.00000 0.00017 0.00024 -0.62109 Y4 3.46954 -0.00014 0.00000 0.00002 -0.00005 3.46949 Z4 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00004 Item Value Threshold Converged? Maximum Force 0.000208 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.000306 0.001800 YES RMS Displacement 0.000143 0.001200 YES Predicted change in Energy=-2.173809D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C1H1N1S1|PCUSER|17-Dec-2010|0||# B3L YP/6-31G* POP=FULL GFPRINT FREQ=RAMAN||Thiocyanic acid||0,1|S,0.096527 3435,-1.0020496865,0.0000096776|H,1.4482096414,-0.9653382917,0.0000079 213|C,-0.1151807179,0.6910194735,0.0000041431|N,-0.32879469,1.83600234 79,-0.000026803||Version=x86-Win32-G03RevB.04|State=1-A|HF=-491.611869 3|RMSD=6.646e-009|RMSF=7.728e-005|Dipole=0.6243663,-1.1555682,0.000017 7|DipoleDeriv=0.276395,0.1755237,-0.0000011,0.123919,0.0770808,0.00000 12,0.0000003,-0.0000029,0.0026604,-0.0247466,0.017302,0.0000002,-0.098 9011,-0.0312801,0.0000009,0.0000005,0.,0.1726539,0.0213919,-0.2228237, -0.0000009,-0.0231403,0.2890676,0.000007,-0.0000022,0.0000061,0.105116 7,-0.2730403,0.029998,0.0000018,-0.0018776,-0.3348682,-0.0000091,0.000 0014,-0.0000031,-0.280431|Polar=22.9418553,-5.5574429,43.5765188,0.000 077,-0.0003985,17.2079116|PolarDeriv=-9.8699181,-2.6739668,-2.4799784, 0.0000132,0.0000133,1.4786266,-0.8071434,-3.6828277,-2.889091,0.000011 5,0.0000028,-1.1388307,0.0000177,0.0000068,-0.0000482,-0.974538,-3.556 6364,0.0000564,11.8680436,-2.1076366,1.6845286,0.00001,-0.000014,-1.47 62416,0.1646303,2.9274822,-1.236097,-0.0000008,0.0000084,0.0771103,-0. 0000105,-0.0000012,0.0000082,1.9007547,-0.5646659,0.0000094,0.7910262, -1.740337,3.5046163,0.000131,-0.0000269,0.2045531,-0.9759873,4.3618148 ,-19.4292432,-0.0000367,0.0002665,0.2431901,0.0000291,-0.0000675,0.000 3858,0.3335294,-1.9888184,0.0002327,-2.7891517,6.5219404,-2.7091665,-0 .0001542,0.0000276,-0.206938,1.6185005,-3.6064693,23.5544312,0.0000261 ,-0.0002778,0.8185302,-0.0000362,0.000062,-0.0003457,-1.2597461,6.1101 206,-0.0002986|HyperPolar=27.025803,-17.4764353,-12.4638559,55.9609028 ,0.0002885,0.0000629,-0.0001118,0.9468259,-10.9263441,0.0008004|PG=C01 [X(C1H1N1S1)]|NImag=0||0.29914853,-0.00136378,0.28716672,-0.00000023, -0.00000153,0.00734255,-0.26287602,-0.00910980,0.00000034,0.26441556,- 0.03601003,-0.02397083,0.00000003,0.00594743,0.03354713,0.00000043,-0. 00000002,0.00046509,-0.00000033,-0.00000005,0.00019582,-0.04737323,0.0 0140125,0.00000016,-0.00240212,0.03376676,-0.00000019,0.11650615,0.029 57866,-0.24378519,0.00000062,0.00646283,-0.01060116,0.00000003,-0.2472 5659,1.42140193,-0.00000015,0.00000173,-0.01944556,-0.00000009,0.00000 006,-0.00162491,0.00000569,-0.00003123,0.05234721,0.01110072,0.0090723 3,-0.00000026,0.00086257,-0.00370417,0.00000009,-0.06673081,0.21121511 ,-0.00000545,0.05476752,0.00779515,-0.01941070,0.00000088,-0.00330046, 0.00102486,0.00000004,0.21208858,-1.16701558,0.00002944,-0.21658327,1. 18540142,-0.00000005,-0.00000018,0.01163792,0.00000009,-0.00000004,0.0 0096399,-0.00000566,0.00003058,-0.03127674,0.00000563,-0.00003036,0.01 867482||-0.00000802,0.00007802,-0.00000060,0.00000551,-0.00001143,-0.0 0000005,0.00003275,-0.00020816,0.00000161,-0.00003024,0.00014157,-0.00 000096|||@ THE CAUTIOUS SELDOM ERR...CONFUCIUS Job cpu time: 0 days 0 hours 2 minutes 7.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Fri Dec 17 01:03:16 2010.