Entering Gaussian System, Link 0=g03 Input=d0001.gjf Output=d0001.log Initial command: l1.exe .\gxx.inp d0001.log /scrdir=.\ Entering Link 1 = l1.exe PID= 3920. 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; -------------------- 6H-1,2,5-Thiadiazine -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -1.17241 0.0001 -0.78158 N -1.13709 -0.00019 0.91499 C -0.02856 -0.00021 1.56327 C 1.32423 0.00008 0.97971 N 1.6386 0.00019 -0.25673 C 0.63699 -0.00005 -1.30671 H 2.15367 0.00022 1.69132 H 0.80316 0.88355 -1.93159 H 0.80318 -0.88394 -1.93119 H -0.10787 -0.0004 2.65125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.172414 0.000103 -0.781580 2 7 0 -1.137093 -0.000193 0.914995 3 6 0 -0.028564 -0.000209 1.563272 4 6 0 1.324226 0.000084 0.979711 5 7 0 1.638601 0.000192 -0.256733 6 6 0 0.636994 -0.000055 -1.306705 7 1 0 2.153674 0.000220 1.691317 8 1 0 0.803155 0.883551 -1.931589 9 1 0 0.803179 -0.883940 -1.931190 10 1 0 -0.107873 -0.000397 2.651246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 N 1.696943 0.000000 3 C 2.608970 1.284173 0.000000 4 C 3.055382 2.462169 1.473290 0.000000 5 N 2.859593 3.012876 2.468168 1.275784 0.000000 6 C 1.884069 2.843121 2.946139 2.387465 1.451089 7 H 4.144645 3.381098 2.185991 1.092871 2.014993 8 H 2.450689 3.556488 3.699573 3.086697 2.069647 9 H 2.450736 3.556182 3.699195 3.086477 2.069645 10 H 3.594099 2.018381 1.090861 2.201121 3.392125 6 7 8 9 10 6 C 0.000000 7 H 3.359830 0.000000 8 H 1.094919 3.966059 0.000000 9 H 1.094921 3.965871 1.767491 0.000000 10 H 4.027432 2.456839 4.755388 4.754933 0.000000 Stoichiometry C3H4N2S Framework group C1[X(C3H4N2S)] Deg. of freedom 24 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 1.407799 -0.059382 -0.000099 2 7 0 0.379539 -1.409307 0.000076 3 6 0 -0.898094 -1.279868 0.000095 4 6 0 -1.647204 -0.011240 -0.000096 5 7 0 -1.172616 1.172986 -0.000100 6 6 0 0.255332 1.431100 0.000177 7 1 0 -2.736672 -0.097418 -0.000246 8 1 0 0.489307 2.033957 -0.883376 9 1 0 0.489042 2.033500 0.884115 10 1 0 -1.475115 -2.205624 0.000201 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7968276 3.6042523 2.0846743 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom S1 Shell 1 S 6 bf 1 - 1 2.660353977902 -0.112216396333 -0.000187530703 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 2.660353977902 -0.112216396333 -0.000187530703 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 2.660353977902 -0.112216396333 -0.000187530703 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 2.660353977902 -0.112216396333 -0.000187530703 0.1171670000D+00 0.1000000000D+01 0.1000000000D+01 Atom S1 Shell 5 D 1 bf 14 - 19 2.660353977902 -0.112216396333 -0.000187530703 0.6500000000D+00 0.1000000000D+01 Atom N2 Shell 6 S 6 bf 20 - 20 0.717224519254 -2.663204094445 0.000144089854 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 Atom N2 Shell 7 SP 3 bf 21 - 24 0.717224519254 -2.663204094445 0.000144089854 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 Atom N2 Shell 8 SP 1 bf 25 - 28 0.717224519254 -2.663204094445 0.000144089854 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N2 Shell 9 D 1 bf 29 - 34 0.717224519254 -2.663204094445 0.000144089854 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 10 S 6 bf 35 - 35 -1.697151608873 -2.418600014765 0.000179575525 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 11 SP 3 bf 36 - 39 -1.697151608873 -2.418600014765 0.000179575525 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 12 SP 1 bf 40 - 43 -1.697151608873 -2.418600014765 0.000179575525 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 13 D 1 bf 44 - 49 -1.697151608873 -2.418600014765 0.000179575525 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 14 S 6 bf 50 - 50 -3.112765007485 -0.021241023745 -0.000180837025 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 15 SP 3 bf 51 - 54 -3.112765007485 -0.021241023745 -0.000180837025 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 16 SP 1 bf 55 - 58 -3.112765007485 -0.021241023745 -0.000180837025 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 17 D 1 bf 59 - 64 -3.112765007485 -0.021241023745 -0.000180837025 0.8000000000D+00 0.1000000000D+01 Atom N5 Shell 18 S 6 bf 65 - 65 -2.215923688702 2.216622225198 -0.000189500931 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 N5 Shell 19 SP 3 bf 66 - 69 -2.215923688702 2.216622225198 -0.000189500931 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 N5 Shell 20 SP 1 bf 70 - 73 -2.215923688702 2.216622225198 -0.000189500931 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N5 Shell 21 D 1 bf 74 - 79 -2.215923688702 2.216622225198 -0.000189500931 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 22 S 6 bf 80 - 80 0.482507225531 2.704386616027 0.000335418870 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 23 SP 3 bf 81 - 84 0.482507225531 2.704386616027 0.000335418870 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 24 SP 1 bf 85 - 88 0.482507225531 2.704386616027 0.000335418870 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 25 D 1 bf 89 - 94 0.482507225531 2.704386616027 0.000335418870 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 26 S 3 bf 95 - 95 -5.171561057400 -0.184093319269 -0.000465320668 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 27 S 1 bf 96 - 96 -5.171561057400 -0.184093319269 -0.000465320668 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 28 S 3 bf 97 - 97 0.924657122649 3.843622437026 -1.669337793996 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 29 S 1 bf 98 - 98 0.924657122649 3.843622437026 -1.669337793996 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 30 S 3 bf 99 - 99 0.924154679413 3.842757619186 1.670736156358 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 31 S 1 bf 100 - 100 0.924154679413 3.842757619186 1.670736156358 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 32 S 3 bf 101 - 101 -2.787563859986 -4.168024775986 0.000380382868 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 33 S 1 bf 102 - 102 -2.787563859986 -4.168024775986 0.000380382868 0.1612777588D+00 0.1000000000D+01 There are 102 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. 102 basis functions, 208 primitive gaussians, 102 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 274.4439882655 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 102 RedAO= T NBF= 102 NBsUse= 102 1.00D-06 NBFU= 102 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -624.357752787 A.U. after 16 cycles Convg = 0.7696D-08 -V/T = 2.0055 S**2 = 0.0000 Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 102 NOA= 26 NOB= 26 NVA= 76 NVB= 76 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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= 33 IRICut= 33 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 33 degrees of freedom in the 1st order CPHF. 30 vectors were produced by pass 0. AX will form 30 AO Fock derivatives at one time. 30 vectors were produced by pass 1. 30 vectors were produced by pass 2. 30 vectors were produced by pass 3. 30 vectors were produced by pass 4. 25 vectors were produced by pass 5. 5 vectors were produced by pass 6. 2 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.11D-15 Conv= 1.00D-12. Inverted reduced A of dimension 182 with in-core refinement. Isotropic polarizability for W= 0.000000 56.74 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -88.91256 -14.38117 -14.36200 -10.25639 -10.25413 Alpha occ. eigenvalues -- -10.24549 -7.97221 -5.93811 -5.93301 -5.92679 Alpha occ. eigenvalues -- -0.97014 -0.92059 -0.78790 -0.69024 -0.66260 Alpha occ. eigenvalues -- -0.52417 -0.50927 -0.49931 -0.47416 -0.41489 Alpha occ. eigenvalues -- -0.38956 -0.36733 -0.33477 -0.32100 -0.24836 Alpha occ. eigenvalues -- -0.23073 Alpha virt. eigenvalues -- -0.08023 0.00972 0.04195 0.05862 0.10409 Alpha virt. eigenvalues -- 0.12428 0.14737 0.15577 0.19760 0.26247 Alpha virt. eigenvalues -- 0.29766 0.32971 0.37057 0.37776 0.39049 Alpha virt. eigenvalues -- 0.43538 0.49794 0.51438 0.55841 0.56726 Alpha virt. eigenvalues -- 0.60127 0.61151 0.61867 0.63288 0.67975 Alpha virt. eigenvalues -- 0.71536 0.76750 0.78532 0.80598 0.84626 Alpha virt. eigenvalues -- 0.84766 0.85639 0.87316 0.89830 0.90990 Alpha virt. eigenvalues -- 0.94761 0.97131 0.98915 1.00711 1.07594 Alpha virt. eigenvalues -- 1.08629 1.19553 1.27503 1.32570 1.38104 Alpha virt. eigenvalues -- 1.43648 1.48203 1.56292 1.59492 1.65964 Alpha virt. eigenvalues -- 1.75790 1.79836 1.79892 1.94450 1.97310 Alpha virt. eigenvalues -- 2.02312 2.06540 2.12856 2.15169 2.21905 Alpha virt. eigenvalues -- 2.31296 2.34346 2.34540 2.42587 2.58059 Alpha virt. eigenvalues -- 2.60788 2.65749 2.71841 2.92486 3.11816 Alpha virt. eigenvalues -- 3.75863 3.96461 4.01750 4.03910 4.23864 Alpha virt. eigenvalues -- 4.41174 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -88.91256 -14.38117 -14.36200 -10.25639 -10.25413 1 1 S 1S 0.99611 0.00000 0.00000 0.00000 0.00000 2 2S 0.01487 -0.00001 0.00000 -0.00006 -0.00002 3 2PX -0.00010 0.00003 -0.00001 0.00003 -0.00001 4 2PY -0.00001 0.00005 0.00001 -0.00002 0.00002 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.02415 -0.00002 0.00003 -0.00004 -0.00005 7 3PX 0.00018 -0.00020 0.00005 -0.00027 0.00009 8 3PY 0.00000 -0.00028 -0.00002 0.00031 -0.00013 9 3PZ 0.00000 0.00000 0.00000 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86 3PX 0.01000 -0.00300 0.00000 0.00256 -0.00100 87 3PY 0.00233 0.00415 0.00000 0.00036 -0.00008 88 3PZ 0.00000 0.00000 0.00654 0.00000 0.00000 89 4XX 0.00132 0.00086 0.00000 0.00006 -0.00019 90 4YY -0.00123 -0.00011 0.00000 -0.00005 0.00003 91 4ZZ -0.00137 -0.00011 0.00000 -0.00004 0.00001 92 4XY 0.00043 0.00274 0.00000 0.00004 -0.00003 93 4XZ 0.00000 0.00000 0.00185 0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00019 0.00000 0.00000 95 7 H 1S -0.00403 0.00346 0.00000 0.00018 -0.00001 96 2S -0.01527 0.01183 0.00000 0.00152 -0.00007 97 8 H 1S -0.00035 -0.00167 -0.00203 0.00003 0.00002 98 2S -0.00249 -0.00367 -0.00896 -0.00018 0.00037 99 9 H 1S -0.00035 -0.00167 -0.00203 0.00003 0.00002 100 2S -0.00249 -0.00366 -0.00898 -0.00018 0.00037 101 10 H 1S 0.00000 0.00016 0.00000 0.00000 0.00000 102 2S -0.00006 0.00402 0.00000 0.00000 0.00002 76 77 78 79 80 76 4ZZ 0.00081 77 4XY 0.00000 0.00143 78 4XZ 0.00000 0.00000 0.00037 79 4YZ 0.00000 0.00000 0.00000 0.00182 80 6 C 1S 0.00000 0.00000 0.00000 0.00000 2.05140 81 2S -0.00030 -0.00010 0.00000 0.00000 -0.01288 82 2PX -0.00067 -0.00057 0.00000 0.00000 0.00000 83 2PY -0.00005 0.00146 0.00000 0.00000 0.00000 84 2PZ 0.00000 0.00000 0.00165 0.00011 0.00000 85 3S -0.00055 -0.00016 0.00000 0.00000 -0.03486 86 3PX -0.00038 -0.00006 0.00000 0.00000 0.00000 87 3PY -0.00008 0.00101 0.00000 0.00000 0.00000 88 3PZ 0.00000 0.00000 0.00084 0.00001 0.00000 89 4XX -0.00005 -0.00002 0.00000 0.00000 -0.00122 90 4YY 0.00000 0.00000 0.00000 0.00000 -0.00138 91 4ZZ 0.00001 0.00002 0.00000 0.00000 -0.00149 92 4XY -0.00002 0.00010 0.00000 0.00000 0.00000 93 4XZ 0.00000 0.00000 -0.00002 -0.00006 0.00000 94 4YZ 0.00000 0.00000 -0.00003 0.00003 0.00000 95 7 H 1S 0.00000 0.00011 0.00000 0.00000 0.00000 96 2S 0.00001 0.00006 0.00000 0.00000 0.00000 97 8 H 1S 0.00000 0.00004 0.00007 0.00003 -0.00183 98 2S 0.00003 0.00011 0.00017 0.00014 -0.00083 99 9 H 1S 0.00000 0.00004 0.00007 0.00003 -0.00183 100 2S 0.00003 0.00011 0.00017 0.00014 -0.00083 101 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 2S 0.31686 82 2PX 0.00000 0.34989 83 2PY 0.00000 0.00000 0.38140 84 2PZ 0.00000 0.00000 0.00000 0.44219 85 3S 0.25308 0.00000 0.00000 0.00000 0.36473 86 3PX 0.00000 0.08970 0.00000 0.00000 0.00000 87 3PY 0.00000 0.00000 0.11415 0.00000 0.00000 88 3PZ 0.00000 0.00000 0.00000 0.11246 0.00000 89 4XX -0.00406 0.00000 0.00000 0.00000 -0.00545 90 4YY -0.00179 0.00000 0.00000 0.00000 0.00136 91 4ZZ 0.00110 0.00000 0.00000 0.00000 0.00107 92 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00015 96 2S 0.00017 0.00063 0.00010 0.00000 0.00196 97 8 H 1S 0.03090 0.00430 0.02812 0.06697 0.03639 98 2S 0.01391 0.00194 0.01585 0.03936 0.00958 99 9 H 1S 0.03090 0.00429 0.02807 0.06702 0.03639 100 2S 0.01391 0.00194 0.01582 0.03939 0.00957 101 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00001 0.00001 0.00000 0.00000 0.00010 86 87 88 89 90 86 3PX 0.08987 87 3PY 0.00000 0.10950 88 3PZ 0.00000 0.00000 0.09325 89 4XX 0.00000 0.00000 0.00000 0.00249 90 4YY 0.00000 0.00000 0.00000 -0.00020 0.00085 91 4ZZ 0.00000 0.00000 0.00000 -0.00039 0.00010 92 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 7 H 1S 0.00044 0.00006 0.00000 0.00000 0.00000 96 2S 0.00502 0.00070 0.00000 -0.00001 0.00000 97 8 H 1S 0.00294 0.01814 0.04009 -0.00124 -0.00001 98 2S 0.00132 0.01712 0.03308 -0.00237 0.00009 99 9 H 1S 0.00294 0.01811 0.04013 -0.00124 -0.00002 100 2S 0.00132 0.01709 0.03311 -0.00237 0.00009 101 10 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 102 2S 0.00024 -0.00002 0.00000 0.00000 0.00000 91 92 93 94 95 91 4ZZ 0.00131 92 4XY 0.00000 0.00187 93 4XZ 0.00000 0.00000 0.00093 94 4YZ 0.00000 0.00000 0.00000 0.00197 95 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.21926 96 2S 0.00000 0.00001 0.00000 0.00000 0.10972 97 8 H 1S 0.00280 0.00031 0.00055 0.00367 0.00000 98 2S 0.00244 0.00007 0.00013 0.00089 0.00000 99 9 H 1S 0.00281 0.00030 0.00055 0.00367 0.00000 100 2S 0.00245 0.00006 0.00013 0.00089 0.00000 101 10 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 102 2S 0.00000 0.00000 0.00000 0.00000 -0.00004 96 97 98 99 100 96 2S 0.15234 97 8 H 1S 0.00000 0.21594 98 2S -0.00010 0.10481 0.14299 99 9 H 1S 0.00000 -0.00051 -0.00803 0.21594 100 2S -0.00010 -0.00803 -0.02732 0.10481 0.14301 101 10 H 1S -0.00002 0.00000 0.00000 0.00000 0.00000 102 2S 0.00341 0.00000 0.00002 0.00000 0.00002 101 102 101 10 H 1S 0.21714 102 2S 0.10754 0.14855 Gross orbital populations: 1 1 1 S 1S 1.99864 2 2S 1.98846 3 2PX 1.98860 4 2PY 1.98652 5 2PZ 1.99201 6 3S 1.43700 7 3PX 0.94819 8 3PY 0.75490 9 3PZ 1.23738 10 4S 0.44131 11 4PX 0.23136 12 4PY 0.06866 13 4PZ 0.58964 14 5XX -0.00068 15 5YY 0.01542 16 5ZZ -0.02131 17 5XY 0.04206 18 5XZ 0.00606 19 5YZ 0.00796 20 2 N 1S 1.99238 21 2S 0.83560 22 2PX 0.83841 23 2PY 0.85133 24 2PZ 0.65037 25 3S 0.96190 26 3PX 0.32355 27 3PY 0.50163 28 3PZ 0.46707 29 4XX 0.00296 30 4YY -0.00937 31 4ZZ -0.01711 32 4XY 0.01109 33 4XZ 0.01114 34 4YZ 0.00456 35 3 C 1S 1.99166 36 2S 0.71350 37 2PX 0.73740 38 2PY 0.74589 39 2PZ 0.58146 40 3S 0.44662 41 3PX 0.10094 42 3PY 0.23297 43 3PZ 0.38863 44 4XX 0.00843 45 4YY 0.00758 46 4ZZ -0.02550 47 4XY 0.02483 48 4XZ 0.00835 49 4YZ 0.00219 50 4 C 1S 1.99174 51 2S 0.72151 52 2PX 0.75933 53 2PY 0.74897 54 2PZ 0.53696 55 3S 0.45198 56 3PX 0.23012 57 3PY 0.11711 58 3PZ 0.36388 59 4XX 0.01466 60 4YY 0.01019 61 4ZZ -0.02583 62 4XY 0.01641 63 4XZ 0.00206 64 4YZ 0.01022 65 5 N 1S 1.99226 66 2S 0.81927 67 2PX 0.80475 68 2PY 0.92484 69 2PZ 0.65906 70 3S 0.93998 71 3PX 0.31111 72 3PY 0.44292 73 3PZ 0.44074 74 4XX -0.00112 75 4YY -0.00869 76 4ZZ -0.01700 77 4XY 0.00675 78 4XZ 0.00310 79 4YZ 0.00973 80 6 C 1S 1.99197 81 2S 0.68848 82 2PX 0.62477 83 2PY 0.66172 84 2PZ 0.76115 85 3S 0.62985 86 3PX 0.20759 87 3PY 0.34112 88 3PZ 0.37828 89 4XX 0.00484 90 4YY -0.00118 91 4ZZ 0.00629 92 4XY 0.01330 93 4XZ 0.00643 94 4YZ 0.01354 95 7 H 1S 0.53338 96 2S 0.31172 97 8 H 1S 0.52773 98 2S 0.27620 99 9 H 1S 0.52773 100 2S 0.27621 101 10 H 1S 0.52997 102 2S 0.30925 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.513468 0.199549 -0.073406 -0.016936 -0.023337 0.202290 2 N 0.199549 6.791701 0.552403 -0.043736 -0.017919 -0.011210 3 C -0.073406 0.552403 4.910865 0.350810 -0.045010 -0.021212 4 C -0.016936 -0.043736 0.350810 4.839918 0.594405 -0.073721 5 N -0.023337 -0.017919 -0.045010 0.594405 6.682243 0.265917 6 C 0.202290 -0.011210 -0.021212 -0.073721 0.265917 5.227150 7 H -0.000100 0.004424 -0.064960 0.356226 -0.053885 0.009229 8 H -0.048128 0.001134 0.000761 0.000194 -0.039294 0.364691 9 H -0.048133 0.001133 0.000763 0.000190 -0.039298 0.364680 10 H 0.006909 -0.051962 0.353933 -0.058044 0.003879 0.000352 7 8 9 10 1 S -0.000100 -0.048128 -0.048133 0.006909 2 N 0.004424 0.001134 0.001133 -0.051962 3 C -0.064960 0.000761 0.000763 0.353933 4 C 0.356226 0.000194 0.000190 -0.058044 5 N -0.053885 -0.039294 -0.039298 0.003879 6 C 0.009229 0.364691 0.364680 0.000352 7 H 0.591042 -0.000105 -0.000105 0.003339 8 H -0.000105 0.568542 -0.043880 0.000016 9 H -0.000105 -0.043880 0.568567 0.000016 10 H 0.003339 0.000016 0.000016 0.580779 Mulliken atomic charges: 1 1 S 0.287824 2 N -0.425518 3 C 0.035052 4 C 0.050695 5 N -0.327701 6 C -0.328166 7 H 0.154895 8 H 0.196069 9 H 0.196067 10 H 0.160783 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.287824 2 N -0.425518 3 C 0.195834 4 C 0.205590 5 N -0.327701 6 C 0.063970 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S -0.076791 2 N -0.091354 3 C 0.007663 4 C 0.360646 5 N -0.484204 6 C 0.328970 7 H -0.017791 8 H -0.015153 9 H -0.015168 10 H 0.003181 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S -0.076791 2 N -0.091354 3 C 0.010844 4 C 0.342855 5 N -0.484204 6 C 0.298649 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 573.4793 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2414 Y= 0.6726 Z= 0.0005 Tot= 1.4119 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.1318 YY= -42.3194 ZZ= -42.2770 XY= 6.7690 XZ= -0.0002 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7776 YY= -0.4100 ZZ= -0.3676 XY= 6.7690 XZ= -0.0002 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7.6825 YYY= 3.5816 ZZZ= 0.0017 XYY= 2.6703 XXY= -5.6580 XXZ= -0.0008 XZZ= -0.3516 YZZ= 2.3273 YYZ= 0.0006 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -378.3822 YYYY= -324.2440 ZZZZ= -51.2027 XXXY= 12.4057 XXXZ= 0.0001 YYYX= 24.7156 YYYZ= -0.0010 ZZZX= 0.0010 ZZZY= 0.0021 XXYY= -121.7552 XXZZ= -79.3133 YYZZ= -59.9797 XXYZ= 0.0002 YYXZ= -0.0032 ZZXY= 1.0456 N-N= 2.744439882655D+02 E-N=-2.020418097169D+03 KE= 6.209191092533D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -88.91256 120.97890 2 (A)--O -14.38117 21.96242 3 (A)--O -14.36200 21.96114 4 (A)--O -10.25639 15.88545 5 (A)--O -10.25413 15.87992 6 (A)--O -10.24549 15.87961 7 (A)--O -7.97221 18.50114 8 (A)--O -5.93811 17.49745 9 (A)--O -5.93301 17.51091 10 (A)--O -5.92679 17.52742 11 (A)--O -0.97014 1.88758 12 (A)--O -0.92059 2.11737 13 (A)--O -0.78790 1.84091 14 (A)--O -0.69024 1.91691 15 (A)--O -0.66260 1.75832 16 (A)--O -0.52417 1.33634 17 (A)--O -0.50927 1.76213 18 (A)--O -0.49931 1.39254 19 (A)--O -0.47416 1.03664 20 (A)--O -0.41489 1.53162 21 (A)--O -0.38956 1.27320 22 (A)--O -0.36733 1.86986 23 (A)--O -0.33477 1.48769 24 (A)--O -0.32100 1.88167 25 (A)--O -0.24836 1.98275 26 (A)--O -0.23073 1.79967 27 (A)--V -0.08023 1.70861 28 (A)--V 0.00972 1.90429 29 (A)--V 0.04195 2.09155 30 (A)--V 0.05862 1.73959 31 (A)--V 0.10409 1.03863 32 (A)--V 0.12428 1.09410 33 (A)--V 0.14737 1.00180 34 (A)--V 0.15577 1.27023 35 (A)--V 0.19760 2.14198 36 (A)--V 0.26247 1.60017 37 (A)--V 0.29766 1.75246 38 (A)--V 0.32971 2.02124 39 (A)--V 0.37057 2.20833 40 (A)--V 0.37776 2.14526 41 (A)--V 0.39049 2.60650 42 (A)--V 0.43538 1.78105 43 (A)--V 0.49794 1.91426 44 (A)--V 0.51438 2.53966 45 (A)--V 0.55841 2.14346 46 (A)--V 0.56726 2.00292 47 (A)--V 0.60127 2.16833 48 (A)--V 0.61151 2.07976 49 (A)--V 0.61867 1.95515 50 (A)--V 0.63288 2.67957 51 (A)--V 0.67975 2.55056 52 (A)--V 0.71536 2.50993 53 (A)--V 0.76750 2.70025 54 (A)--V 0.78532 2.72539 55 (A)--V 0.80598 2.57098 56 (A)--V 0.84626 2.58401 57 (A)--V 0.84766 2.54069 58 (A)--V 0.85639 2.50310 59 (A)--V 0.87316 2.49507 60 (A)--V 0.89830 2.47144 61 (A)--V 0.90990 2.49913 62 (A)--V 0.94761 2.60436 63 (A)--V 0.97131 2.33283 64 (A)--V 0.98915 2.87780 65 (A)--V 1.00711 2.53284 66 (A)--V 1.07594 2.35332 67 (A)--V 1.08629 2.29207 68 (A)--V 1.19553 2.70163 69 (A)--V 1.27503 2.33885 70 (A)--V 1.32570 2.53754 71 (A)--V 1.38104 2.43554 72 (A)--V 1.43648 2.63951 73 (A)--V 1.48203 2.72922 74 (A)--V 1.56292 2.76854 75 (A)--V 1.59492 2.73648 76 (A)--V 1.65964 2.97895 77 (A)--V 1.75790 3.22311 78 (A)--V 1.79836 3.03914 79 (A)--V 1.79892 3.16424 80 (A)--V 1.94450 3.48895 81 (A)--V 1.97310 3.50984 82 (A)--V 2.02312 3.71016 83 (A)--V 2.06540 3.30789 84 (A)--V 2.12856 3.82203 85 (A)--V 2.15169 3.43702 86 (A)--V 2.21905 3.96624 87 (A)--V 2.31296 3.64477 88 (A)--V 2.34346 3.94701 89 (A)--V 2.34540 3.63156 90 (A)--V 2.42587 3.97250 91 (A)--V 2.58059 4.18432 92 (A)--V 2.60788 3.92684 93 (A)--V 2.65749 4.46882 94 (A)--V 2.71841 4.73167 95 (A)--V 2.92486 4.92601 96 (A)--V 3.11816 5.20472 97 (A)--V 3.75863 10.19986 98 (A)--V 3.96461 12.33091 99 (A)--V 4.01750 10.42612 100 (A)--V 4.03910 10.24218 101 (A)--V 4.23864 10.28635 102 (A)--V 4.41174 10.05012 Total kinetic energy from orbitals= 6.209191092533D+02 Exact polarizability: 74.054 6.369 64.910 0.000 0.000 31.249 Approx polarizability: 131.535 6.363 117.322 -0.002 -0.001 47.409 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000077994 0.000002435 0.000170231 2 7 0.000107032 -0.000000146 -0.000155763 3 6 -0.000186592 -0.000001497 0.000030960 4 6 0.000128541 -0.000003888 -0.000065148 5 7 -0.000299713 0.000002794 -0.000118340 6 6 0.000329849 -0.000000936 0.000215723 7 1 -0.000007826 0.000001641 -0.000006924 8 1 0.000002627 0.000005296 -0.000029901 9 1 0.000003448 -0.000006372 -0.000028540 10 1 0.000000629 0.000000674 -0.000012298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000329849 RMS 0.000113810 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 S -0.000078( 1) 0.000002( 11) 0.000170( 21) 2 N 0.000107( 2) 0.000000( 12) -0.000156( 22) 3 C -0.000187( 3) -0.000001( 13) 0.000031( 23) 4 C 0.000129( 4) -0.000004( 14) -0.000065( 24) 5 N -0.000300( 5) 0.000003( 15) -0.000118( 25) 6 C 0.000330( 6) -0.000001( 16) 0.000216( 26) 7 H -0.000008( 7) 0.000002( 17) -0.000007( 27) 8 H 0.000003( 8) 0.000005( 18) -0.000030( 28) 9 H 0.000003( 9) -0.000006( 19) -0.000029( 29) 10 H 0.000001( 10) 0.000001( 20) -0.000012( 30) ------------------------------------------------------------------------ Internal Forces: Max 0.000329849 RMS 0.000113810 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. 102 basis functions, 208 primitive gaussians, 102 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 274.4439882655 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 102 RedAO= T NBF= 102 NBsUse= 102 1.00D-06 NBFU= 102 The nuclear repulsion energy is now 274.4439882655 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) = -624.358807851 A.U. after 11 cycles Convg = 0.5609D-08 -V/T = 2.0055 S**2 = 0.0000 Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 102 NOA= 26 NOB= 26 NVA= 76 NVB= 76 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 8.29D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 56.67 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.91328 -14.38072 -14.36043 -10.25683 -10.25157 Alpha occ. eigenvalues -- -10.24489 -7.97303 -5.93891 -5.93384 -5.92762 Alpha occ. eigenvalues -- -0.96930 -0.91964 -0.78768 -0.68992 -0.66138 Alpha occ. eigenvalues -- -0.52251 -0.50874 -0.49830 -0.47413 -0.41339 Alpha occ. eigenvalues -- -0.38914 -0.36798 -0.33361 -0.32052 -0.24731 Alpha occ. eigenvalues -- -0.23146 Alpha virt. eigenvalues -- -0.07902 0.00819 0.04087 0.06021 0.10592 Alpha virt. eigenvalues -- 0.12618 0.14645 0.16052 0.19847 0.26457 Alpha virt. eigenvalues -- 0.29755 0.32621 0.36816 0.37585 0.38944 Alpha virt. eigenvalues -- 0.43774 0.49880 0.51448 0.56017 0.56763 Alpha virt. eigenvalues -- 0.60230 0.61398 0.62049 0.63396 0.67935 Alpha virt. eigenvalues -- 0.71599 0.76894 0.78527 0.80892 0.84703 Alpha virt. eigenvalues -- 0.84741 0.85913 0.87398 0.89787 0.91031 Alpha virt. eigenvalues -- 0.94767 0.97147 0.98895 1.00658 1.07828 Alpha virt. eigenvalues -- 1.08858 1.19649 1.27599 1.32696 1.38141 Alpha virt. eigenvalues -- 1.43795 1.48297 1.56396 1.59622 1.66088 Alpha virt. eigenvalues -- 1.75889 1.79880 1.80030 1.94526 1.97410 Alpha virt. eigenvalues -- 2.02423 2.06622 2.12899 2.15266 2.21959 Alpha virt. eigenvalues -- 2.31349 2.34468 2.34635 2.42721 2.58204 Alpha virt. eigenvalues -- 2.60944 2.65837 2.71922 2.92640 3.11974 Alpha virt. eigenvalues -- 3.75901 3.96369 4.01894 4.04064 4.23878 Alpha virt. eigenvalues -- 4.41333 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.537434 0.196857 -0.073912 -0.017040 -0.023522 0.200987 2 N 0.196857 6.798347 0.551985 -0.043531 -0.017830 -0.011657 3 C -0.073912 0.551985 4.907947 0.350897 -0.044579 -0.021468 4 C -0.017040 -0.043531 0.350897 4.836751 0.593444 -0.073707 5 N -0.023522 -0.017830 -0.044579 0.593444 6.677344 0.266642 6 C 0.200987 -0.011657 -0.021468 -0.073707 0.266642 5.225298 7 H -0.000118 0.004356 -0.063862 0.358545 -0.052753 0.009184 8 H -0.048585 0.001155 0.000728 0.000203 -0.039375 0.364645 9 H -0.048589 0.001153 0.000729 0.000199 -0.039378 0.364635 10 H 0.006933 -0.051794 0.354982 -0.055942 0.003810 0.000354 7 8 9 10 1 S -0.000118 -0.048585 -0.048589 0.006933 2 N 0.004356 0.001155 0.001153 -0.051794 3 C -0.063862 0.000728 0.000729 0.354982 4 C 0.358545 0.000203 0.000199 -0.055942 5 N -0.052753 -0.039375 -0.039378 0.003810 6 C 0.009184 0.364645 0.364635 0.000354 7 H 0.575962 -0.000102 -0.000102 0.003100 8 H -0.000102 0.571217 -0.044060 0.000016 9 H -0.000102 -0.044060 0.571239 0.000016 10 H 0.003100 0.000016 0.000016 0.571167 Mulliken atomic charges: 1 1 S 0.269557 2 N -0.429041 3 C 0.036555 4 C 0.050181 5 N -0.323803 6 C -0.324912 7 H 0.165791 8 H 0.194158 9 H 0.194158 10 H 0.167358 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.269557 2 N -0.429041 3 C 0.203913 4 C 0.215971 5 N -0.323803 6 C 0.063403 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S -0.095540 2 N -0.102448 3 C 0.021152 4 C 0.353881 5 N -0.478410 6 C 0.334632 7 H -0.007118 8 H -0.017654 9 H -0.017667 10 H 0.009172 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S -0.095540 2 N -0.102448 3 C 0.030324 4 C 0.346763 5 N -0.478410 6 C 0.299311 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 573.3841 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5966 Y= 0.6422 Z= 0.0005 Tot= 1.7210 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.0250 YY= -42.2653 ZZ= -42.3100 XY= 6.8403 XZ= -0.0002 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8418 YY= -0.3985 ZZ= -0.4432 XY= 6.8403 XZ= -0.0002 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.7381 YYY= 3.3431 ZZZ= 0.0017 XYY= 2.1386 XXY= -5.7699 XXZ= -0.0009 XZZ= -0.5939 YZZ= 2.2821 YYZ= 0.0006 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -376.8143 YYYY= -323.8110 ZZZZ= -51.3283 XXXY= 12.7310 XXXZ= 0.0004 YYYX= 25.1054 YYYZ= -0.0010 ZZZX= 0.0010 ZZZY= 0.0021 XXYY= -121.3881 XXZZ= -79.3780 YYZZ= -60.0134 XXYZ= 0.0001 YYXZ= -0.0032 ZZXY= 1.0794 N-N= 2.744439882655D+02 E-N=-2.020442316971D+03 KE= 6.209196313481D+02 Exact polarizability: 73.862 6.256 64.849 0.000 0.000 31.285 Approx polarizability: 130.856 6.034 117.150 -0.002 -0.001 47.450 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000264243 0.000774371 -0.000002482 2 7 -0.000488843 -0.001224000 0.000000404 3 6 0.000810029 -0.000200517 0.000001333 4 6 -0.001283898 0.000468139 0.000003618 5 7 0.001294021 -0.000232438 -0.000002563 6 6 -0.000816063 0.000228642 0.000000908 7 1 0.000290691 0.000088378 -0.000001563 8 1 -0.000070978 -0.000012137 -0.000077660 9 1 -0.000072432 -0.000012823 0.000078631 10 1 0.000073232 0.000122385 -0.000000625 ------------------------------------------------------------------- Cartesian Forces: Max 0.001294021 RMS 0.000501756 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. 102 basis functions, 208 primitive gaussians, 102 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 274.4439882655 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 102 RedAO= T NBF= 102 NBsUse= 102 1.00D-06 NBFU= 102 The nuclear repulsion energy is now 274.4439882655 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) = -624.356962197 A.U. after 11 cycles Convg = 0.5320D-08 -V/T = 2.0055 S**2 = 0.0000 Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 102 NOA= 26 NOB= 26 NVA= 76 NVB= 76 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 8.56D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 56.82 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.91190 -14.38163 -14.36359 -10.25671 -10.25597 Alpha occ. eigenvalues -- -10.24610 -7.97145 -5.93736 -5.93223 -5.92601 Alpha occ. eigenvalues -- -0.97102 -0.92155 -0.78816 -0.69060 -0.66384 Alpha occ. eigenvalues -- -0.52590 -0.50983 -0.50033 -0.47422 -0.41635 Alpha occ. eigenvalues -- -0.39002 -0.36675 -0.33593 -0.32147 -0.24940 Alpha occ. eigenvalues -- -0.23002 Alpha virt. eigenvalues -- -0.08146 0.01117 0.04300 0.05702 0.10126 Alpha virt. eigenvalues -- 0.12319 0.14828 0.15105 0.19678 0.26035 Alpha virt. eigenvalues -- 0.29772 0.33310 0.37294 0.37967 0.39164 Alpha virt. eigenvalues -- 0.43306 0.49701 0.51428 0.55663 0.56690 Alpha virt. eigenvalues -- 0.60017 0.60905 0.61678 0.63190 0.68014 Alpha virt. eigenvalues -- 0.71473 0.76603 0.78530 0.80291 0.84485 Alpha virt. eigenvalues -- 0.84828 0.85390 0.87242 0.89871 0.90952 Alpha virt. eigenvalues -- 0.94753 0.97114 0.98935 1.00764 1.07356 Alpha virt. eigenvalues -- 1.08402 1.19459 1.27406 1.32443 1.38067 Alpha virt. eigenvalues -- 1.43499 1.48109 1.56189 1.59362 1.65839 Alpha virt. eigenvalues -- 1.75690 1.79752 1.79790 1.94372 1.97209 Alpha virt. eigenvalues -- 2.02201 2.06457 2.12812 2.15069 2.21850 Alpha virt. eigenvalues -- 2.31244 2.34222 2.34444 2.42452 2.57913 Alpha virt. eigenvalues -- 2.60632 2.65660 2.71759 2.92332 3.11657 Alpha virt. eigenvalues -- 3.75822 3.96549 4.01604 4.03755 4.23849 Alpha virt. eigenvalues -- 4.41014 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.489750 0.202169 -0.072900 -0.016846 -0.023110 0.203376 2 N 0.202169 6.785239 0.552678 -0.043939 -0.018010 -0.010756 3 C -0.072900 0.552678 4.914026 0.350723 -0.045440 -0.020966 4 C -0.016846 -0.043939 0.350723 4.843364 0.595337 -0.073706 5 N -0.023110 -0.018010 -0.045440 0.595337 6.687336 0.265016 6 C 0.203376 -0.010756 -0.020966 -0.073706 0.265016 5.229376 7 H -0.000083 0.004494 -0.066065 0.353584 -0.055050 0.009274 8 H -0.047679 0.001113 0.000794 0.000187 -0.039223 0.364733 9 H -0.047684 0.001112 0.000796 0.000183 -0.039227 0.364722 10 H 0.006884 -0.052114 0.352794 -0.060208 0.003947 0.000351 7 8 9 10 1 S -0.000083 -0.047679 -0.047684 0.006884 2 N 0.004494 0.001113 0.001112 -0.052114 3 C -0.066065 0.000794 0.000796 0.352794 4 C 0.353584 0.000187 0.000183 -0.060208 5 N -0.055050 -0.039223 -0.039227 0.003947 6 C 0.009274 0.364733 0.364722 0.000351 7 H 0.606627 -0.000109 -0.000109 0.003591 8 H -0.000109 0.565887 -0.043704 0.000016 9 H -0.000109 -0.043704 0.565915 0.000016 10 H 0.003591 0.000016 0.000016 0.590556 Mulliken atomic charges: 1 1 S 0.306122 2 N -0.421986 3 C 0.033560 4 C 0.051322 5 N -0.331576 6 C -0.331420 7 H 0.143846 8 H 0.197984 9 H 0.197981 10 H 0.154167 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.306122 2 N -0.421986 3 C 0.187727 4 C 0.195168 5 N -0.331576 6 C 0.064545 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S -0.058307 2 N -0.079876 3 C -0.006126 4 C 0.367698 5 N -0.490102 6 C 0.323355 7 H -0.028622 8 H -0.012607 9 H -0.012623 10 H -0.002791 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S -0.058307 2 N -0.079876 3 C -0.008917 4 C 0.339076 5 N -0.490102 6 C 0.298125 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 573.5788 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8852 Y= 0.7034 Z= 0.0005 Tot= 1.1306 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.2435 YY= -42.3743 ZZ= -42.2443 XY= 6.6968 XZ= -0.0003 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7105 YY= -0.4202 ZZ= -0.2903 XY= 6.6968 XZ= -0.0003 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.6179 YYY= 3.8224 ZZZ= 0.0017 XYY= 3.2020 XXY= -5.5429 XXZ= -0.0008 XZZ= -0.1081 YZZ= 2.3730 YYZ= 0.0005 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -380.0208 YYYY= -324.6812 ZZZZ= -51.0779 XXXY= 12.0752 XXXZ= -0.0002 YYYX= 24.3202 YYYZ= -0.0010 ZZZX= 0.0009 ZZZY= 0.0021 XXYY= -122.1299 XXZZ= -79.2518 YYZZ= -59.9474 XXYZ= 0.0002 YYXZ= -0.0031 ZZXY= 1.0113 N-N= 2.744439882655D+02 E-N=-2.020392936594D+03 KE= 6.209184445843D+02 Exact polarizability: 74.281 6.477 64.977 0.000 0.000 31.217 Approx polarizability: 132.292 6.687 117.519 -0.002 -0.001 47.367 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000284936 -0.001168352 -0.000002419 2 7 0.000551513 0.001609975 -0.000000084 3 6 -0.000597460 -0.000046318 0.000001641 4 6 0.001173469 -0.000229023 0.000004187 5 7 -0.000679029 0.000076677 -0.000003041 6 6 0.000012677 -0.000166886 0.000000971 7 1 -0.000315179 -0.000089638 -0.000001723 8 1 0.000107553 0.000062525 0.000065192 9 1 0.000106078 0.000061975 -0.000064003 10 1 -0.000074686 -0.000110934 -0.000000721 ------------------------------------------------------------------- Cartesian Forces: Max 0.001609975 RMS 0.000475752 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. 102 basis functions, 208 primitive gaussians, 102 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 274.4439882655 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 102 RedAO= T NBF= 102 NBsUse= 102 1.00D-06 NBFU= 102 The nuclear repulsion energy is now 274.4439882655 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) = -624.357368656 A.U. after 10 cycles Convg = 0.9750D-08 -V/T = 2.0055 S**2 = 0.0000 Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 102 NOA= 26 NOB= 26 NVA= 76 NVB= 76 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 8.31D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 56.73 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.91248 -14.38000 -14.36265 -10.25856 -10.25476 Alpha occ. eigenvalues -- -10.24371 -7.97213 -5.93801 -5.93295 -5.92668 Alpha occ. eigenvalues -- -0.97001 -0.92047 -0.78834 -0.69066 -0.66235 Alpha occ. eigenvalues -- -0.52519 -0.50926 -0.49771 -0.47635 -0.41554 Alpha occ. eigenvalues -- -0.38878 -0.36749 -0.33527 -0.32013 -0.24849 Alpha occ. eigenvalues -- -0.23063 Alpha virt. eigenvalues -- -0.07989 0.00988 0.04113 0.05898 0.10264 Alpha virt. eigenvalues -- 0.12378 0.14319 0.15862 0.19638 0.26363 Alpha virt. eigenvalues -- 0.29830 0.33006 0.37072 0.37786 0.39037 Alpha virt. eigenvalues -- 0.43635 0.49764 0.51370 0.55840 0.56761 Alpha virt. eigenvalues -- 0.59986 0.61229 0.62004 0.63193 0.68062 Alpha virt. eigenvalues -- 0.71360 0.76563 0.78530 0.80811 0.84448 Alpha virt. eigenvalues -- 0.84692 0.85613 0.87094 0.89976 0.91106 Alpha virt. eigenvalues -- 0.94728 0.97046 0.98930 1.00727 1.07701 Alpha virt. eigenvalues -- 1.08609 1.19662 1.27495 1.32575 1.38027 Alpha virt. eigenvalues -- 1.43712 1.48230 1.56206 1.59437 1.65918 Alpha virt. eigenvalues -- 1.75916 1.79921 1.79949 1.94342 1.97214 Alpha virt. eigenvalues -- 2.02325 2.06456 2.12753 2.15130 2.22015 Alpha virt. eigenvalues -- 2.31121 2.34398 2.34601 2.42495 2.58122 Alpha virt. eigenvalues -- 2.60806 2.65738 2.71919 2.92449 3.11829 Alpha virt. eigenvalues -- 3.75930 3.96490 4.01722 4.03952 4.23709 Alpha virt. eigenvalues -- 4.41200 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.512572 0.199200 -0.073263 -0.017210 -0.023366 0.202188 2 N 0.199200 6.784089 0.552659 -0.043644 -0.018039 -0.011000 3 C -0.073263 0.552659 4.905289 0.352456 -0.045063 -0.020998 4 C -0.017210 -0.043644 0.352456 4.839316 0.593293 -0.074179 5 N -0.023366 -0.018039 -0.045063 0.593293 6.692769 0.265829 6 C 0.202188 -0.011000 -0.020998 -0.074179 0.265829 5.227817 7 H -0.000061 0.004393 -0.063096 0.356108 -0.054294 0.009200 8 H -0.048301 0.001147 0.000774 0.000166 -0.040024 0.363611 9 H -0.048306 0.001146 0.000776 0.000161 -0.040029 0.363601 10 H 0.006968 -0.050622 0.355667 -0.057823 0.003830 0.000340 7 8 9 10 1 S -0.000061 -0.048301 -0.048306 0.006968 2 N 0.004393 0.001147 0.001146 -0.050622 3 C -0.063096 0.000774 0.000776 0.355667 4 C 0.356108 0.000166 0.000161 -0.057823 5 N -0.054294 -0.040024 -0.040029 0.003830 6 C 0.009200 0.363611 0.363601 0.000340 7 H 0.588614 -0.000106 -0.000106 0.003211 8 H -0.000106 0.579189 -0.045785 0.000016 9 H -0.000106 -0.045785 0.579210 0.000016 10 H 0.003211 0.000016 0.000016 0.568250 Mulliken atomic charges: 1 1 S 0.289578 2 N -0.419331 3 C 0.034799 4 C 0.051356 5 N -0.334906 6 C -0.326409 7 H 0.156137 8 H 0.189313 9 H 0.189315 10 H 0.170148 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.289578 2 N -0.419331 3 C 0.204947 4 C 0.207493 5 N -0.334906 6 C 0.052219 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S -0.073220 2 N -0.082632 3 C 0.001299 4 C 0.368521 5 N -0.493157 6 C 0.329697 7 H -0.016752 8 H -0.023046 9 H -0.023058 10 H 0.012348 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S -0.073220 2 N -0.082632 3 C 0.013647 4 C 0.351769 5 N -0.493157 6 C 0.283593 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 573.4722 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2718 Y= 0.3608 Z= 0.0005 Tot= 1.3220 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.0607 YY= -42.3518 ZZ= -42.3062 XY= 6.8304 XZ= -0.0002 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8456 YY= -0.4456 ZZ= -0.4000 XY= 6.8304 XZ= -0.0002 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7.8394 YYY= 2.0243 ZZZ= 0.0016 XYY= 2.4768 XXY= -6.2111 XXZ= -0.0008 XZZ= -0.3942 YZZ= 2.0956 YYZ= 0.0006 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -377.7506 YYYY= -324.3593 ZZZZ= -51.3022 XXXY= 12.7044 XXXZ= 0.0001 YYYX= 25.1904 YYYZ= -0.0011 ZZZX= 0.0009 ZZZY= 0.0020 XXYY= -121.5392 XXZZ= -79.2891 YYZZ= -60.1973 XXYZ= 0.0002 YYXZ= -0.0032 ZZXY= 1.0264 N-N= 2.744439882655D+02 E-N=-2.020414394358D+03 KE= 6.209196490513D+02 Exact polarizability: 73.952 6.304 64.926 0.000 0.000 31.307 Approx polarizability: 131.258 6.146 117.339 -0.002 -0.001 47.478 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000298770 -0.000051050 -0.000002418 2 7 -0.000059878 0.000651782 0.000000097 3 6 -0.000116187 -0.000685178 0.000001557 4 6 0.000244687 -0.000451634 0.000004046 5 7 -0.000175748 0.001008824 -0.000002993 6 6 0.000052956 -0.000847186 0.000000903 7 1 0.000066960 -0.000081724 -0.000001685 8 1 0.000031538 0.000181917 -0.000178043 9 1 0.000030054 0.000181158 0.000179244 10 1 0.000224387 0.000093092 -0.000000708 ------------------------------------------------------------------- Cartesian Forces: Max 0.001008824 RMS 0.000328536 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. 102 basis functions, 208 primitive gaussians, 102 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 274.4439882655 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 102 RedAO= T NBF= 102 NBsUse= 102 1.00D-06 NBFU= 102 The nuclear repulsion energy is now 274.4439882655 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) = -624.358368716 A.U. after 10 cycles Convg = 0.9896D-08 -V/T = 2.0055 S**2 = 0.0000 Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 102 NOA= 26 NOB= 26 NVA= 76 NVB= 76 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 6.48D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 56.76 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.91265 -14.38236 -14.36138 -10.25423 -10.25351 Alpha occ. eigenvalues -- -10.24728 -7.97232 -5.93823 -5.93308 -5.92692 Alpha occ. eigenvalues -- -0.97034 -0.92069 -0.78750 -0.68983 -0.66288 Alpha occ. eigenvalues -- -0.52318 -0.50937 -0.50088 -0.47202 -0.41423 Alpha occ. eigenvalues -- -0.39037 -0.36717 -0.33427 -0.32193 -0.24819 Alpha occ. eigenvalues -- -0.23083 Alpha virt. eigenvalues -- -0.08061 0.00952 0.04272 0.05824 0.10437 Alpha virt. eigenvalues -- 0.12552 0.15155 0.15324 0.19888 0.26127 Alpha virt. eigenvalues -- 0.29700 0.32931 0.37040 0.37770 0.39062 Alpha virt. eigenvalues -- 0.43440 0.49819 0.51503 0.55825 0.56685 Alpha virt. eigenvalues -- 0.60279 0.61079 0.61731 0.63385 0.67887 Alpha virt. eigenvalues -- 0.71716 0.76935 0.78514 0.80374 0.84557 Alpha virt. eigenvalues -- 0.85085 0.85652 0.87557 0.89682 0.90888 Alpha virt. eigenvalues -- 0.94794 0.97218 0.98902 1.00698 1.07473 Alpha virt. eigenvalues -- 1.08659 1.19449 1.27510 1.32563 1.38181 Alpha virt. eigenvalues -- 1.43580 1.48176 1.56380 1.59546 1.66010 Alpha virt. eigenvalues -- 1.75659 1.79721 1.79865 1.94557 1.97403 Alpha virt. eigenvalues -- 2.02298 2.06619 2.12959 2.15209 2.21794 Alpha virt. eigenvalues -- 2.31471 2.34293 2.34477 2.42678 2.57995 Alpha virt. eigenvalues -- 2.60769 2.65759 2.71762 2.92524 3.11803 Alpha virt. eigenvalues -- 3.75792 3.96430 4.01775 4.03868 4.24018 Alpha virt. eigenvalues -- 4.41148 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.514585 0.199794 -0.073535 -0.016682 -0.023314 0.202253 2 N 0.199794 6.799468 0.552111 -0.043817 -0.017804 -0.011413 3 C -0.073535 0.552111 4.916753 0.349043 -0.044949 -0.021428 4 C -0.016682 -0.043817 0.349043 4.840761 0.595373 -0.073259 5 N -0.023314 -0.017804 -0.044949 0.595373 6.671880 0.265996 6 C 0.202253 -0.011413 -0.021428 -0.073259 0.265996 5.226822 7 H -0.000140 0.004454 -0.066847 0.356349 -0.053475 0.009260 8 H -0.047957 0.001121 0.000748 0.000222 -0.038579 0.365656 9 H -0.047962 0.001120 0.000750 0.000218 -0.038583 0.365645 10 H 0.006847 -0.053345 0.351967 -0.058239 0.003929 0.000365 7 8 9 10 1 S -0.000140 -0.047957 -0.047962 0.006847 2 N 0.004454 0.001121 0.001120 -0.053345 3 C -0.066847 0.000748 0.000750 0.351967 4 C 0.356349 0.000222 0.000218 -0.058239 5 N -0.053475 -0.038579 -0.038583 0.003929 6 C 0.009260 0.365656 0.365645 0.000365 7 H 0.593475 -0.000105 -0.000105 0.003473 8 H -0.000105 0.558119 -0.042026 0.000016 9 H -0.000105 -0.042026 0.558147 0.000016 10 H 0.003473 0.000016 0.000016 0.593663 Mulliken atomic charges: 1 1 S 0.286111 2 N -0.431689 3 C 0.035387 4 C 0.050030 5 N -0.320474 6 C -0.329897 7 H 0.153659 8 H 0.202785 9 H 0.202780 10 H 0.151308 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.286111 2 N -0.431689 3 C 0.186695 4 C 0.203689 5 N -0.320474 6 C 0.075668 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S -0.080415 2 N -0.099904 3 C 0.014033 4 C 0.352794 5 N -0.475231 6 C 0.328246 7 H -0.018819 8 H -0.007303 9 H -0.007320 10 H -0.006079 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S -0.080415 2 N -0.099904 3 C 0.007953 4 C 0.333975 5 N -0.475231 6 C 0.313623 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 573.4895 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2107 Y= 0.9843 Z= 0.0005 Tot= 1.5603 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.2034 YY= -42.2901 ZZ= -42.2485 XY= 6.7061 XZ= -0.0002 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7106 YY= -0.3761 ZZ= -0.3345 XY= 6.7061 XZ= -0.0002 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7.5244 YYY= 5.1388 ZZZ= 0.0017 XYY= 2.8655 XXY= -5.1029 XXZ= -0.0008 XZZ= -0.3087 YZZ= 2.5580 YYZ= 0.0005 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -379.0181 YYYY= -324.1628 ZZZZ= -51.1055 XXXY= 12.1010 XXXZ= 0.0001 YYYX= 24.2281 YYYZ= -0.0010 ZZZX= 0.0010 ZZZY= 0.0022 XXYY= -121.9800 XXZZ= -79.3382 YYZZ= -59.7672 XXYZ= 0.0002 YYXZ= -0.0031 ZZXY= 1.0633 N-N= 2.744439882655D+02 E-N=-2.020421271631D+03 KE= 6.209185200671D+02 Exact polarizability: 74.173 6.432 64.903 0.000 0.000 31.196 Approx polarizability: 131.836 6.579 117.332 -0.002 -0.001 47.341 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000231332 -0.000326004 -0.000002487 2 7 0.000083766 -0.000301348 0.000000228 3 6 0.000376092 0.000435439 0.000001415 4 6 -0.000381960 0.000675799 0.000003750 5 7 0.000812224 -0.001136379 -0.000002603 6 6 -0.000855914 0.000889268 0.000000971 7 1 -0.000047594 0.000081192 -0.000001597 8 1 0.000003537 -0.000106490 0.000154894 9 1 0.000002086 -0.000106980 -0.000153933 10 1 -0.000223569 -0.000104498 -0.000000638 ------------------------------------------------------------------- Cartesian Forces: Max 0.001136379 RMS 0.000400250 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. 102 basis functions, 208 primitive gaussians, 102 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 274.4439882655 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 102 RedAO= T NBF= 102 NBsUse= 102 1.00D-06 NBFU= 102 The nuclear repulsion energy is now 274.4439882655 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) = -624.357808250 A.U. after 10 cycles Convg = 0.5715D-08 -V/T = 2.0055 S**2 = 0.0000 Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 102 NOA= 26 NOB= 26 NVA= 76 NVB= 76 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 5.15D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 56.74 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.91257 -14.38117 -14.36200 -10.25640 -10.25413 Alpha occ. eigenvalues -- -10.24549 -7.97222 -5.93811 -5.93301 -5.92679 Alpha occ. eigenvalues -- -0.97014 -0.92060 -0.78790 -0.69025 -0.66261 Alpha occ. eigenvalues -- -0.52418 -0.50928 -0.49931 -0.47416 -0.41490 Alpha occ. eigenvalues -- -0.38957 -0.36734 -0.33478 -0.32100 -0.24837 Alpha occ. eigenvalues -- -0.23073 Alpha virt. eigenvalues -- -0.08024 0.00971 0.04194 0.05861 0.10403 Alpha virt. eigenvalues -- 0.12415 0.14755 0.15577 0.19760 0.26246 Alpha virt. eigenvalues -- 0.29763 0.32965 0.37055 0.37786 0.39049 Alpha virt. eigenvalues -- 0.43537 0.49792 0.51439 0.55841 0.56724 Alpha virt. eigenvalues -- 0.60126 0.61151 0.61869 0.63288 0.67975 Alpha virt. eigenvalues -- 0.71536 0.76749 0.78532 0.80598 0.84609 Alpha virt. eigenvalues -- 0.84778 0.85638 0.87320 0.89829 0.90990 Alpha virt. eigenvalues -- 0.94761 0.97131 0.98915 1.00711 1.07595 Alpha virt. eigenvalues -- 1.08628 1.19553 1.27503 1.32570 1.38104 Alpha virt. eigenvalues -- 1.43648 1.48202 1.56292 1.59492 1.65964 Alpha virt. eigenvalues -- 1.75789 1.79835 1.79892 1.94450 1.97309 Alpha virt. eigenvalues -- 2.02312 2.06540 2.12856 2.15168 2.21905 Alpha virt. eigenvalues -- 2.31296 2.34346 2.34540 2.42587 2.58059 Alpha virt. eigenvalues -- 2.60788 2.65749 2.71841 2.92486 3.11816 Alpha virt. eigenvalues -- 3.75862 3.96461 4.01750 4.03909 4.23864 Alpha virt. eigenvalues -- 4.41173 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.513580 0.199505 -0.073416 -0.016944 -0.023331 0.202245 2 N 0.199505 6.791768 0.552358 -0.043726 -0.017921 -0.011201 3 C -0.073416 0.552358 4.910946 0.350781 -0.045001 -0.021212 4 C -0.016944 -0.043726 0.350781 4.840003 0.594348 -0.073715 5 N -0.023331 -0.017921 -0.045001 0.594348 6.682285 0.265915 6 C 0.202245 -0.011201 -0.021212 -0.073715 0.265915 5.227267 7 H -0.000100 0.004424 -0.064960 0.356229 -0.053886 0.009229 8 H -0.047250 0.001106 0.000717 0.000308 -0.038908 0.365958 9 H -0.049017 0.001161 0.000807 0.000074 -0.039686 0.363296 10 H 0.006909 -0.051963 0.353935 -0.058044 0.003879 0.000352 7 8 9 10 1 S -0.000100 -0.047250 -0.049017 0.006909 2 N 0.004424 0.001106 0.001161 -0.051963 3 C -0.064960 0.000717 0.000807 0.353935 4 C 0.356229 0.000308 0.000074 -0.058044 5 N -0.053886 -0.038908 -0.039686 0.003879 6 C 0.009229 0.365958 0.363296 0.000352 7 H 0.591034 -0.000102 -0.000108 0.003339 8 H -0.000102 0.559147 -0.043878 0.000016 9 H -0.000108 -0.043878 0.578124 0.000016 10 H 0.003339 0.000016 0.000016 0.580776 Mulliken atomic charges: 1 1 S 0.287821 2 N -0.425510 3 C 0.035046 4 C 0.050688 5 N -0.327694 6 C -0.328134 7 H 0.154902 8 H 0.202887 9 H 0.189209 10 H 0.160786 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.287821 2 N -0.425510 3 C 0.195832 4 C 0.205589 5 N -0.327694 6 C 0.063962 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S -0.076810 2 N -0.091322 3 C 0.007651 4 C 0.360651 5 N -0.484208 6 C 0.328979 7 H -0.017785 8 H -0.009298 9 H -0.021048 10 H 0.003190 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S -0.076810 2 N -0.091322 3 C 0.010841 4 C 0.342866 5 N -0.484208 6 C 0.298634 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 573.4798 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2415 Y= 0.6724 Z= -0.1497 Tot= 1.4198 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.1318 YY= -42.3197 ZZ= -42.2776 XY= 6.7689 XZ= -0.0262 YZ= -0.0531 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7779 YY= -0.4101 ZZ= -0.3679 XY= 6.7689 XZ= -0.0262 YZ= -0.0531 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7.6831 YYY= 3.5803 ZZZ= -0.2532 XYY= 2.6698 XXY= -5.6582 XXZ= -0.2543 XZZ= -0.3519 YZZ= 2.3268 YYZ= -0.3249 XYZ= -0.0256 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -378.3814 YYYY= -324.2474 ZZZZ= -51.2048 XXXY= 12.4054 XXXZ= -0.0311 YYYX= 24.7148 YYYZ= -0.3647 ZZZX= -0.1039 ZZZY= -0.1460 XXYY= -121.7555 XXZZ= -79.3141 YYZZ= -59.9815 XXYZ= -0.0270 YYXZ= -0.0614 ZZXY= 1.0452 N-N= 2.744439882655D+02 E-N=-2.020417875979D+03 KE= 6.209190571621D+02 Exact polarizability: 74.059 6.368 64.910 0.034 0.056 31.252 Approx polarizability: 131.535 6.363 117.323 -0.007 0.044 47.410 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000036619 -0.000183303 0.000021114 2 7 0.000005807 0.000189170 0.000561204 3 6 0.000132034 -0.000134613 -0.000185117 4 6 -0.000065503 0.000126965 -0.000248401 5 7 0.000312289 -0.000078997 0.000683107 6 6 -0.000395768 0.000012865 -0.000581499 7 1 0.000009754 0.000001093 -0.000122159 8 1 0.000000109 -0.000108424 0.000017789 9 1 0.000031423 0.000165626 0.000045405 10 1 0.000006474 0.000009619 -0.000191444 ------------------------------------------------------------------- Cartesian Forces: Max 0.000683107 RMS 0.000237893 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. 102 basis functions, 208 primitive gaussians, 102 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 274.4439882655 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 102 RedAO= T NBF= 102 NBsUse= 102 1.00D-06 NBFU= 102 The nuclear repulsion energy is now 274.4439882655 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) = -624.357808924 A.U. after 10 cycles Convg = 0.5514D-08 -V/T = 2.0055 S**2 = 0.0000 Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 102 NOA= 26 NOB= 26 NVA= 76 NVB= 76 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 9.03D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 56.74 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.91257 -14.38117 -14.36200 -10.25640 -10.25413 Alpha occ. eigenvalues -- -10.24549 -7.97222 -5.93811 -5.93301 -5.92679 Alpha occ. eigenvalues -- -0.97014 -0.92060 -0.78790 -0.69025 -0.66261 Alpha occ. eigenvalues -- -0.52418 -0.50928 -0.49931 -0.47416 -0.41490 Alpha occ. eigenvalues -- -0.38957 -0.36734 -0.33478 -0.32100 -0.24837 Alpha occ. eigenvalues -- -0.23073 Alpha virt. eigenvalues -- -0.08024 0.00971 0.04194 0.05861 0.10403 Alpha virt. eigenvalues -- 0.12415 0.14755 0.15577 0.19760 0.26246 Alpha virt. eigenvalues -- 0.29763 0.32964 0.37055 0.37786 0.39049 Alpha virt. eigenvalues -- 0.43537 0.49792 0.51439 0.55841 0.56723 Alpha virt. eigenvalues -- 0.60126 0.61151 0.61869 0.63288 0.67975 Alpha virt. eigenvalues -- 0.71536 0.76749 0.78532 0.80598 0.84610 Alpha virt. eigenvalues -- 0.84778 0.85639 0.87320 0.89829 0.90990 Alpha virt. eigenvalues -- 0.94761 0.97131 0.98916 1.00711 1.07595 Alpha virt. eigenvalues -- 1.08628 1.19553 1.27503 1.32570 1.38104 Alpha virt. eigenvalues -- 1.43648 1.48202 1.56292 1.59492 1.65964 Alpha virt. eigenvalues -- 1.75789 1.79835 1.79892 1.94450 1.97309 Alpha virt. eigenvalues -- 2.02312 2.06540 2.12856 2.15168 2.21905 Alpha virt. eigenvalues -- 2.31296 2.34346 2.34540 2.42587 2.58059 Alpha virt. eigenvalues -- 2.60788 2.65749 2.71841 2.92486 3.11816 Alpha virt. eigenvalues -- 3.75862 3.96461 4.01750 4.03909 4.23864 Alpha virt. eigenvalues -- 4.41173 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.513587 0.199505 -0.073417 -0.016944 -0.023331 0.202245 2 N 0.199505 6.791767 0.552358 -0.043726 -0.017921 -0.011201 3 C -0.073417 0.552358 4.910944 0.350781 -0.045001 -0.021212 4 C -0.016944 -0.043726 0.350781 4.840003 0.594348 -0.073715 5 N -0.023331 -0.017921 -0.045001 0.594348 6.682287 0.265916 6 C 0.202245 -0.011201 -0.021212 -0.073715 0.265916 5.227264 7 H -0.000100 0.004424 -0.064960 0.356228 -0.053887 0.009229 8 H -0.049012 0.001163 0.000805 0.000079 -0.039682 0.363307 9 H -0.047254 0.001104 0.000719 0.000303 -0.038912 0.365948 10 H 0.006909 -0.051963 0.353936 -0.058044 0.003879 0.000352 7 8 9 10 1 S -0.000100 -0.049012 -0.047254 0.006909 2 N 0.004424 0.001163 0.001104 -0.051963 3 C -0.064960 0.000805 0.000719 0.353936 4 C 0.356228 0.000079 0.000303 -0.058044 5 N -0.053887 -0.039682 -0.038912 0.003879 6 C 0.009229 0.363307 0.365948 0.000352 7 H 0.591038 -0.000108 -0.000103 0.003339 8 H -0.000108 0.578094 -0.043877 0.000016 9 H -0.000103 -0.043877 0.559167 0.000016 10 H 0.003339 0.000016 0.000016 0.580773 Mulliken atomic charges: 1 1 S 0.287815 2 N -0.425509 3 C 0.035047 4 C 0.050688 5 N -0.327696 6 C -0.328134 7 H 0.154899 8 H 0.189214 9 H 0.202888 10 H 0.160788 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.287815 2 N -0.425509 3 C 0.195836 4 C 0.205586 5 N -0.327696 6 C 0.063968 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S -0.076814 2 N -0.091322 3 C 0.007651 4 C 0.360651 5 N -0.484209 6 C 0.328977 7 H -0.017787 8 H -0.021029 9 H -0.009309 10 H 0.003192 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S -0.076814 2 N -0.091322 3 C 0.010844 4 C 0.342864 5 N -0.484209 6 C 0.298638 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 573.4798 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2415 Y= 0.6724 Z= 0.1506 Tot= 1.4199 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.1318 YY= -42.3197 ZZ= -42.2775 XY= 6.7689 XZ= 0.0257 YZ= 0.0543 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7778 YY= -0.4100 ZZ= -0.3678 XY= 6.7689 XZ= 0.0257 YZ= 0.0543 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7.6830 YYY= 3.5801 ZZZ= 0.2566 XYY= 2.6697 XXY= -5.6583 XXZ= 0.2526 XZZ= -0.3519 YZZ= 2.3269 YYZ= 0.3261 XYZ= 0.0250 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -378.3822 YYYY= -324.2474 ZZZZ= -51.2046 XXXY= 12.4055 XXXZ= 0.0313 YYYX= 24.7148 YYYZ= 0.3626 ZZZX= 0.1058 ZZZY= 0.1502 XXYY= -121.7555 XXZZ= -79.3142 YYZZ= -59.9812 XXYZ= 0.0274 YYXZ= 0.0551 ZZXY= 1.0453 N-N= 2.744439882655D+02 E-N=-2.020417881495D+03 KE= 6.209190561035D+02 Exact polarizability: 74.059 6.368 64.910 -0.035 -0.056 31.251 Approx polarizability: 131.535 6.363 117.323 0.004 -0.047 47.409 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000036830 -0.000183161 -0.000026021 2 7 0.000005733 0.000188977 -0.000560878 3 6 0.000131974 -0.000134717 0.000188092 4 6 -0.000065293 0.000126984 0.000256196 5 7 0.000312508 -0.000079097 -0.000688705 6 6 -0.000395967 0.000013159 0.000583357 7 1 0.000009661 0.000001064 0.000118875 8 1 0.000032966 0.000166193 -0.000044109 9 1 -0.000001277 -0.000109088 -0.000016907 10 1 0.000006525 0.000009684 0.000190099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000688705 RMS 0.000238867 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= 6.6482229977D-04 Isotropic polarizability= 56.74 Bohr**3. 1 2 3 1 0.740625D+02 2 0.636777D+01 0.649113D+02 3 -0.318977D-03 -0.207678D-03 0.312515D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 6.6127901082D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 5 D= 1.1373645541D-03 Max difference in off-diagonal hyperpolarizabilities= 1.7715312216D-02 YXX Final packed hyperpolarizability: K= 1 block: 1 1 -0.110937D+03 K= 2 block: 1 2 1 -0.585315D+02 2 -0.340268D+02 0.616678D+01 K= 3 block: 1 2 3 1 -0.423728D-02 2 0.320520D-02 0.200323D-02 3 0.180953D+02 0.295321D+02 0.206249D-01 Full mass-weighted force constant matrix: Low frequencies --- -119.2925 -19.4444 -0.0038 -0.0018 0.0022 2.8063 Low frequencies --- 18.0277 298.0770 448.7017 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.8423747 2.2938755 19.4603436 Diagonal vibrational hyperpolarizability: 28.0882074 7.9551749 0.0619438 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 -- -119.2050 298.0757 448.7017 Red. masses -- 2.6339 8.2077 11.8732 Frc consts -- 0.0221 0.4297 1.4084 IR Inten -- 7.0143 18.7894 1.0364 Raman Activ -- 0.0725 1.1917 11.8952 Depolar (P) -- 0.7500 0.7500 0.6099 Depolar (U) -- 0.8571 0.8571 0.7577 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.11 0.00 0.00 -0.14 0.41 -0.12 0.00 2 7 0.00 0.00 -0.09 0.00 0.00 0.47 -0.04 0.23 0.00 3 6 0.00 0.00 -0.14 0.00 0.00 -0.23 -0.05 0.25 0.00 4 6 0.00 0.00 0.09 0.00 0.00 -0.34 -0.37 0.05 0.00 5 7 0.00 0.00 0.14 0.00 0.00 0.38 -0.31 0.00 0.00 6 6 0.00 0.00 -0.23 0.00 0.00 0.01 -0.20 -0.22 0.00 7 1 0.00 0.00 0.30 0.00 0.00 -0.42 -0.36 -0.06 0.00 8 1 -0.19 -0.30 -0.49 -0.27 -0.16 -0.18 -0.23 -0.22 0.01 9 1 0.19 0.30 -0.49 0.27 0.16 -0.18 -0.23 -0.22 0.00 10 1 0.00 0.00 -0.24 0.00 0.00 -0.06 0.08 0.16 0.00 4 5 6 A A A Frequencies -- 495.6492 569.6371 641.4180 Red. masses -- 11.0263 2.5882 8.2844 Frc consts -- 1.5960 0.4948 2.0081 IR Inten -- 0.3038 0.0034 38.6771 Raman Activ -- 5.9252 0.1127 10.8632 Depolar (P) -- 0.6357 0.7500 0.1655 Depolar (U) -- 0.7773 0.8571 0.2840 Atom AN X Y Z X Y Z X Y Z 1 16 0.04 0.17 0.00 0.00 0.00 -0.03 0.23 0.13 0.00 2 7 -0.26 0.38 0.00 0.00 0.00 0.18 -0.21 -0.45 0.00 3 6 -0.30 -0.12 0.00 0.00 0.00 -0.22 -0.21 -0.17 0.00 4 6 -0.18 -0.17 0.00 0.00 0.00 0.19 -0.04 0.01 0.00 5 7 0.34 -0.40 0.00 0.00 0.00 -0.12 0.04 -0.03 0.00 6 6 0.27 -0.13 0.00 0.00 0.00 0.00 -0.08 0.31 0.00 7 1 -0.22 0.27 0.00 0.00 0.00 0.62 -0.05 0.15 0.00 8 1 0.08 -0.02 0.02 0.18 0.18 0.17 -0.20 0.32 -0.02 9 1 0.08 -0.02 -0.02 -0.18 -0.18 0.17 -0.20 0.32 0.02 10 1 0.00 -0.31 0.00 0.00 0.00 -0.54 -0.44 -0.04 0.00 7 8 9 A A A Frequencies -- 657.7904 831.8101 884.1875 Red. masses -- 7.3858 1.1445 5.6065 Frc consts -- 1.8829 0.4666 2.5824 IR Inten -- 13.9247 9.9333 50.9493 Raman Activ -- 12.3248 5.1746 4.4564 Depolar (P) -- 0.1870 0.7500 0.4860 Depolar (U) -- 0.3150 0.8571 0.6541 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 0.23 0.00 0.00 0.00 -0.02 -0.03 -0.01 0.00 2 7 0.01 -0.29 0.00 0.00 0.00 0.01 0.02 -0.10 0.00 3 6 0.04 0.06 0.00 0.00 0.00 0.08 0.07 0.37 0.00 4 6 -0.09 0.14 0.00 0.00 0.00 0.05 0.03 0.03 0.00 5 7 -0.04 0.08 0.00 0.00 0.00 -0.01 0.29 -0.23 0.00 6 6 0.14 -0.52 0.00 0.00 0.00 0.04 -0.30 -0.05 0.00 7 1 -0.08 0.08 0.00 0.00 0.00 -0.47 0.03 0.10 0.00 8 1 0.16 -0.46 0.04 -0.06 -0.18 -0.10 -0.39 0.02 0.01 9 1 0.16 -0.46 -0.05 0.06 0.18 -0.10 -0.39 0.02 -0.01 10 1 -0.14 0.16 0.00 0.00 0.00 -0.82 -0.16 0.52 0.00 10 11 12 A A A Frequencies -- 934.9089 952.6840 989.7668 Red. masses -- 1.5812 5.6269 1.3791 Frc consts -- 0.8143 3.0090 0.7960 IR Inten -- 0.7464 25.9553 0.0605 Raman Activ -- 0.4249 2.8476 10.3733 Depolar (P) -- 0.7500 0.1629 0.7500 Depolar (U) -- 0.8571 0.2802 0.8571 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.02 0.06 0.03 0.00 0.00 0.00 -0.01 2 7 0.00 0.00 -0.01 -0.19 0.13 0.00 0.00 0.00 -0.01 3 6 0.00 0.00 0.11 -0.14 -0.06 0.00 0.00 0.00 0.08 4 6 0.00 0.00 -0.10 0.48 -0.06 0.00 0.00 0.00 -0.14 5 7 0.00 0.00 0.08 -0.04 0.10 0.00 0.00 0.00 -0.01 6 6 0.00 0.00 -0.15 -0.20 -0.19 0.00 0.00 0.00 0.09 7 1 0.00 0.00 0.23 0.50 -0.23 0.00 0.00 0.00 0.80 8 1 0.03 0.54 0.21 -0.12 -0.20 0.02 0.09 -0.33 -0.10 9 1 -0.03 -0.54 0.21 -0.12 -0.19 -0.02 -0.09 0.33 -0.10 10 1 0.00 0.00 -0.48 -0.42 0.11 0.00 0.00 0.00 -0.27 13 14 15 A A A Frequencies -- 1005.7236 1253.7490 1327.7074 Red. masses -- 3.4128 1.0883 1.2104 Frc consts -- 2.0338 1.0079 1.2571 IR Inten -- 7.3808 2.6689 8.0930 Raman Activ -- 0.2735 5.3161 15.4420 Depolar (P) -- 0.6288 0.7500 0.5939 Depolar (U) -- 0.7721 0.8571 0.7452 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 2 7 -0.09 -0.05 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 3 6 0.00 0.26 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 4 6 0.07 -0.19 0.00 0.00 0.00 0.01 0.02 0.04 0.00 5 7 -0.16 -0.09 0.00 0.00 0.00 0.06 -0.01 0.01 0.00 6 6 0.23 0.08 0.00 0.00 0.00 -0.05 0.11 -0.06 0.00 7 1 0.11 -0.68 0.00 0.00 0.00 -0.16 0.03 -0.05 0.00 8 1 0.17 0.07 -0.02 0.68 -0.15 0.03 -0.62 0.32 0.05 9 1 0.17 0.07 0.02 -0.68 0.15 0.03 -0.62 0.32 -0.05 10 1 -0.25 0.42 0.00 0.00 0.00 0.01 0.11 -0.06 0.00 16 17 18 A A A Frequencies -- 1379.0560 1427.4398 1508.3377 Red. masses -- 1.2335 1.2923 1.1033 Frc consts -- 1.3821 1.5515 1.4790 IR Inten -- 5.5647 1.1163 7.9719 Raman Activ -- 9.9107 12.8539 24.3622 Depolar (P) -- 0.6199 0.6685 0.4531 Depolar (U) -- 0.7653 0.8013 0.6237 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 7 -0.10 -0.04 0.00 -0.01 -0.02 0.00 0.01 -0.01 0.00 3 6 0.01 0.07 0.00 -0.01 0.06 0.00 -0.02 0.01 0.00 4 6 0.02 0.00 0.00 0.07 -0.06 0.00 0.00 -0.04 0.00 5 7 0.02 0.02 0.00 -0.09 -0.05 0.00 0.00 0.01 0.00 6 6 -0.03 0.00 0.00 0.03 0.01 0.00 -0.04 -0.07 0.00 7 1 0.04 -0.24 0.00 0.01 0.96 0.00 -0.01 0.08 0.00 8 1 0.08 -0.04 0.00 -0.02 -0.04 -0.04 0.26 0.49 0.42 9 1 0.08 -0.04 0.00 -0.02 -0.04 0.04 0.26 0.49 -0.42 10 1 0.84 -0.44 0.00 0.21 -0.06 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 1626.8810 1746.6292 3063.8182 Red. masses -- 7.8887 7.6551 1.0558 Frc consts -- 12.3018 13.7594 5.8392 IR Inten -- 14.8741 14.6561 31.0935 Raman Activ -- 48.9041 10.9734 144.4515 Depolar (P) -- 0.1946 0.4994 0.1477 Depolar (U) -- 0.3257 0.6661 0.2573 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 7 0.42 -0.05 0.00 0.14 0.00 0.00 0.00 0.00 0.00 3 6 -0.57 0.15 0.00 -0.20 -0.02 0.00 0.00 0.00 0.00 4 6 0.02 -0.19 0.00 0.18 0.52 0.00 0.00 0.00 0.00 5 7 0.07 0.15 0.00 -0.21 -0.40 0.00 0.00 0.00 0.00 6 6 0.02 -0.02 0.00 0.03 0.02 0.00 0.02 0.06 0.00 7 1 0.03 -0.21 0.00 0.24 -0.35 0.00 -0.03 0.00 0.00 8 1 -0.26 -0.08 -0.12 0.22 0.09 0.11 -0.15 -0.36 0.59 9 1 -0.26 -0.08 0.12 0.22 0.09 -0.11 -0.15 -0.36 -0.59 10 1 0.27 -0.35 0.00 0.20 -0.27 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 3104.5488 3127.8428 3153.8640 Red. masses -- 1.1106 1.0878 1.0905 Frc consts -- 6.3068 6.2705 6.3912 IR Inten -- 10.1182 30.8926 30.5762 Raman Activ -- 103.1884 104.1138 213.5199 Depolar (P) -- 0.7500 0.4807 0.2224 Depolar (U) -- 0.8571 0.6493 0.3639 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.02 0.02 0.00 0.04 0.07 0.00 4 6 0.00 0.00 0.00 -0.08 -0.01 0.00 0.03 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.10 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.93 0.06 0.00 -0.35 -0.02 0.00 8 1 0.16 0.38 -0.57 0.00 -0.01 0.02 0.00 0.00 0.00 9 1 -0.16 -0.38 -0.57 0.00 -0.01 -0.02 0.00 0.00 0.00 10 1 0.00 0.00 0.00 -0.19 -0.30 0.00 -0.48 -0.80 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 7 and mass 14.00307 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 7 and mass 14.00307 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 100.00952 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 376.23641 500.72555 865.71856 X 0.98755 0.15729 0.00000 Y -0.15729 0.98755 0.00001 Z 0.00000 -0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.23021 0.17298 0.10005 Rotational constants (GHZ): 4.79683 3.60425 2.08467 1 imaginary frequencies ignored. Zero-point vibrational energy 187994.5 (Joules/Mol) 44.93176 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 428.86 645.58 713.13 819.58 922.86 (Kelvin) 946.41 1196.79 1272.15 1345.12 1370.70 1424.05 1447.01 1803.86 1910.27 1984.15 2053.77 2170.16 2340.72 2513.01 4408.15 4466.75 4500.26 4537.70 Zero-point correction= 0.071603 (Hartree/Particle) Thermal correction to Energy= 0.076138 Thermal correction to Enthalpy= 0.077082 Thermal correction to Gibbs Free Energy= 0.043193 Sum of electronic and zero-point Energies= -624.286149 Sum of electronic and thermal Energies= -624.281615 Sum of electronic and thermal Enthalpies= -624.280671 Sum of electronic and thermal Free Energies= -624.314560 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 47.777 16.653 71.326 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.718 Rotational 0.889 2.981 26.592 Vibrational 46.000 10.692 5.016 Vibration 1 0.691 1.677 1.428 Vibration 2 0.808 1.364 0.800 Vibration 3 0.851 1.260 0.669 Vibration 4 0.926 1.097 0.505 Q Log10(Q) Ln(Q) Total Bot 0.135724D-19 -19.867344 -45.746251 Total V=0 0.116904D+14 13.067830 30.089791 Vib (Bot) 0.238822D-32 -32.621926 -75.114762 Vib (Bot) 1 0.638704D+00 -0.194700 -0.448313 Vib (Bot) 2 0.382588D+00 -0.417269 -0.960797 Vib (Bot) 3 0.332870D+00 -0.477726 -1.100004 Vib (Bot) 4 0.270278D+00 -0.568189 -1.308303 Vib (V=0) 0.205707D+01 0.313248 0.721280 Vib (V=0) 1 0.131114D+01 0.117648 0.270895 Vib (V=0) 2 0.112958D+01 0.052918 0.121848 Vib (V=0) 3 0.110067D+01 0.041656 0.095918 Vib (V=0) 4 0.106838D+01 0.028724 0.066139 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.393113D+08 7.594517 17.487022 Rotational 0.144566D+06 5.160065 11.881489 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000077994 0.000002435 0.000170231 2 7 0.000107032 -0.000000146 -0.000155763 3 6 -0.000186592 -0.000001497 0.000030960 4 6 0.000128541 -0.000003888 -0.000065148 5 7 -0.000299713 0.000002794 -0.000118340 6 6 0.000329849 -0.000000936 0.000215723 7 1 -0.000007826 0.000001641 -0.000006924 8 1 0.000002627 0.000005296 -0.000029901 9 1 0.000003448 -0.000006372 -0.000028540 10 1 0.000000629 0.000000674 -0.000012298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000329849 RMS 0.000113810 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 S -0.000078( 1) 0.000002( 11) 0.000170( 21) 2 N 0.000107( 2) 0.000000( 12) -0.000156( 22) 3 C -0.000187( 3) -0.000001( 13) 0.000031( 23) 4 C 0.000129( 4) -0.000004( 14) -0.000065( 24) 5 N -0.000300( 5) 0.000003( 15) -0.000118( 25) 6 C 0.000330( 6) -0.000001( 16) 0.000216( 26) 7 H -0.000008( 7) 0.000002( 17) -0.000007( 27) 8 H 0.000003( 8) 0.000005( 18) -0.000030( 28) 9 H 0.000003( 9) -0.000006( 19) -0.000029( 29) 10 H 0.000001( 10) 0.000001( 20) -0.000012( 30) ------------------------------------------------------------------------ Internal Forces: Max 0.000329849 RMS 0.000113810 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 --- -0.00207 0.01976 0.04487 0.05425 0.05820 Eigenvalues --- 0.05836 0.07147 0.07231 0.11693 0.12467 Eigenvalues --- 0.13021 0.14156 0.19385 0.24957 0.25931 Eigenvalues --- 0.28983 0.40104 0.46528 0.67814 0.79880 Eigenvalues --- 0.83067 0.90830 1.29341 1.50325 Eigenvalue 1 out of range, new value = 0.002072 Eigenvector: 1 X1 0.00006 Y1 0.28977 Z1 0.00002 X2 0.00001 Y2 -0.09603 Z2 -0.00004 X3 0.00003 Y3 -0.21916 Z3 -0.00007 X4 -0.00002 Y4 0.08495 Z4 -0.00002 X5 -0.00003 Y5 0.23455 Z5 -0.00001 X6 -0.00002 Y6 -0.12739 Z6 0.00005 X7 -0.00008 Y7 0.28104 Z7 0.00001 X8 0.03941 Y8 -0.38438 Z8 -0.34993 X9 -0.03951 Y9 -0.38422 Z9 0.35014 X10 0.00005 Y10 -0.39724 Z10 -0.00009 Angle between quadratic step and forces= 49.59 degrees. Linear search not attempted -- first point. TrRot= -0.000062 0.000111 0.000088 -0.000013 0.000016 -0.000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.21554 -0.00008 0.00000 -0.00022 -0.00030 -2.21584 Y1 0.00020 0.00000 0.00000 0.00036 0.00053 0.00072 Z1 -1.47697 0.00017 0.00000 0.00047 0.00059 -1.47638 X2 -2.14879 0.00011 0.00000 0.00034 0.00030 -2.14849 Y2 -0.00036 0.00000 0.00000 -0.00011 0.00006 -0.00030 Z2 1.72909 -0.00016 0.00000 -0.00050 -0.00038 1.72871 X3 -0.05398 -0.00019 0.00000 -0.00016 -0.00018 -0.05416 Y3 -0.00039 0.00000 0.00000 -0.00030 -0.00018 -0.00058 Z3 2.95416 0.00003 0.00000 0.00014 0.00023 2.95439 X4 2.50242 0.00013 0.00000 0.00002 -0.00001 2.50241 Y4 0.00016 0.00000 0.00000 0.00007 0.00011 0.00027 Z4 1.85139 -0.00007 0.00000 -0.00006 -0.00001 1.85138 X5 3.09651 -0.00030 0.00000 -0.00086 -0.00093 3.09558 Y5 0.00036 0.00000 0.00000 0.00032 0.00035 0.00071 Z5 -0.48515 -0.00012 0.00000 -0.00017 -0.00013 -0.48528 X6 1.20375 0.00033 0.00000 0.00079 0.00069 1.20443 Y6 -0.00010 0.00000 0.00000 -0.00016 -0.00008 -0.00018 Z6 -2.46932 0.00022 0.00000 0.00021 0.00028 -2.46903 X7 4.06985 -0.00001 0.00000 0.00034 0.00033 4.07018 Y7 0.00042 0.00000 0.00000 0.00034 0.00035 0.00077 Z7 3.19613 -0.00001 0.00000 -0.00048 -0.00046 3.19567 X8 1.51774 0.00000 0.00000 0.00036 0.00028 1.51803 Y8 1.66967 0.00001 0.00000 -0.00058 -0.00051 1.66916 Z8 -3.65017 -0.00003 0.00000 -0.00066 -0.00060 -3.65077 X9 1.51779 0.00000 0.00000 0.00030 0.00014 1.51793 Y9 -1.67041 -0.00001 0.00000 -0.00038 -0.00031 -1.67072 Z9 -3.64942 -0.00003 0.00000 0.00023 0.00029 -3.64913 X10 -0.20385 0.00000 0.00000 -0.00034 -0.00032 -0.20417 Y10 -0.00075 0.00000 0.00000 -0.00044 -0.00032 -0.00107 Z10 5.01013 -0.00001 0.00000 0.00008 0.00018 5.01030 Item Value Threshold Converged? Maximum Force 0.000330 0.000450 YES RMS Force 0.000114 0.000300 YES Maximum Displacement 0.000926 0.001800 YES RMS Displacement 0.000374 0.001200 YES Predicted change in Energy=-4.236283D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C3H4N2S1|PCUSER|15-Dec-2010|0||# B3L YP/6-31G* POP=FULL GFPRINT FREQ=RAMAN||6H-1,2,5-Thiadiazine||0,1|S,-1. 1724144249,0.0001032281,-0.7815803444|N,-1.1370929508,-0.0001929965,0. 9149947012|C,-0.0285638488,-0.0002090082,1.5632718647|C,1.3242257805,0 .0000841989,0.9797113979|N,1.6386010618,0.0001919654,-0.2567325687|C,0 .6369944782,-0.0000548412,-1.3067053711|H,2.1536741228,0.0002204788,1. 6913169468|H,0.8031550021,0.8835506434,-1.9315892613|H,0.8031790824,-0 .8839403992,-1.9311902678|H,-0.1078726454,-0.000397251,2.651245817||Ve rsion=x86-Win32-G03RevB.04|State=1-A|HF=-624.3577528|RMSD=7.696e-009|R MSF=1.138e-004|Dipole=0.5505272,-0.000159,0.0740083|DipoleDeriv=0.0578 99,-0.0000813,0.2355339,0.0000575,-0.012482,0.0000244,-0.418652,-0.000 0023,-0.2757887,-0.2830759,0.0000146,0.0155558,-0.0001765,-0.296871,-0 .000091,0.7272418,-0.0000627,0.3058849,-0.2214614,0.0000061,-0.247531, 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