Entering Gaussian System, Link 0=g03 Input=a0005.gjf Output=a0005.log Initial command: l1.exe .\gxx.inp a0005.log /scrdir=.\ Entering Link 1 = l1.exe PID= 1732. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision B.04, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 17-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # b3lyp/6-31g* pop=full gfprint freq=raman ------------------------------------------ 1/10=4,30=1,38=1121/1,3,6; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; ----------------- Thiosemicarbazide ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.48459 0.02212 0.02506 N 1.85171 0.11366 -0.00374 N -0.15122 1.23059 0.00054 H 2.29567 0.94884 0.3613 H 2.33897 -0.75146 0.18313 H 0.3637 2.03824 -0.32852 S -0.32472 -1.44653 0.05331 N -1.54219 1.37165 -0.15878 H -1.97217 1.11636 0.73105 H -1.84633 0.64854 -0.81647 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 6 0 0.484593 0.022116 0.025056 2 7 0 1.851709 0.113659 -0.003738 3 7 0 -0.151223 1.230587 0.000541 4 1 0 2.295671 0.948835 0.361297 5 1 0 2.338974 -0.751461 0.183129 6 1 0 0.363704 2.038242 -0.328518 7 16 0 -0.324719 -1.446528 0.053315 8 7 0 -1.542187 1.371646 -0.158783 9 1 0 -1.972171 1.116359 0.731050 10 1 0 -1.846331 0.648545 -0.816472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.370480 0.000000 3 N 1.365748 2.293312 0.000000 4 H 2.062006 1.013841 2.489340 0.000000 5 H 2.015474 1.010336 3.187936 1.710154 0.000000 6 H 2.050462 2.454314 1.012786 2.322745 3.456286 7 S 1.677111 2.678484 2.683251 3.563574 2.755944 8 N 2.441897 3.622857 1.407147 3.895947 4.437104 9 H 2.780555 4.020868 1.965336 4.287103 4.730216 10 H 2.556128 3.823890 1.969689 4.316653 4.525041 6 7 8 9 10 6 H 0.000000 7 S 3.572582 0.000000 8 N 2.026223 3.077226 0.000000 9 H 2.725595 3.121188 1.020716 0.000000 10 H 2.655863 2.731513 1.023686 1.621576 0.000000 Stoichiometry CH5N3S Framework group C1[X(CH5N3S)] 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 6 0 0.302861 0.379689 0.007675 2 7 0 1.129829 1.469867 -0.068812 3 7 0 -1.025047 0.695203 0.056448 4 1 0 0.813196 2.354072 0.313025 5 1 0 2.110918 1.268441 0.064121 6 1 0 -1.312910 1.613710 -0.258535 7 16 0 0.878065 -1.195696 0.006433 8 7 0 -2.053103 -0.260293 -0.044505 9 1 0 -2.093919 -0.750745 0.849728 10 1 0 -1.745248 -0.965912 -0.719234 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1932376 3.7682115 2.2134881 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 0.572324280573 0.717508116913 0.014504153695 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 C1 Shell 2 SP 3 bf 2 - 5 0.572324280573 0.717508116913 0.014504153695 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 C1 Shell 3 SP 1 bf 6 - 9 0.572324280573 0.717508116913 0.014504153695 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 0.572324280573 0.717508116913 0.014504153695 0.8000000000D+00 0.1000000000D+01 Atom N2 Shell 5 S 6 bf 16 - 16 2.135066508690 2.777646482984 -0.130035426056 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 6 SP 3 bf 17 - 20 2.135066508690 2.777646482984 -0.130035426056 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 7 SP 1 bf 21 - 24 2.135066508690 2.777646482984 -0.130035426056 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N2 Shell 8 D 1 bf 25 - 30 2.135066508690 2.777646482984 -0.130035426056 0.8000000000D+00 0.1000000000D+01 Atom N3 Shell 9 S 6 bf 31 - 31 -1.937057417560 1.313742812202 0.106670657259 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 Atom N3 Shell 10 SP 3 bf 32 - 35 -1.937057417560 1.313742812202 0.106670657259 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 Atom N3 Shell 11 SP 1 bf 36 - 39 -1.937057417560 1.313742812202 0.106670657259 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N3 Shell 12 D 1 bf 40 - 45 -1.937057417560 1.313742812202 0.106670657259 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 1.536718387187 4.448551177824 0.591531160282 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 1.536718387187 4.448551177824 0.591531160282 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 3.989056138402 2.397006387655 0.121170433737 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 3.989056138402 2.397006387655 0.121170433737 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 -2.481040892450 3.049469890567 -0.488560390503 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 -2.481040892450 3.049469890567 -0.488560390503 0.1612777588D+00 0.1000000000D+01 Atom S7 Shell 19 S 6 bf 52 - 52 1.659302597262 -2.259538449908 0.012156327872 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 S7 Shell 20 SP 6 bf 53 - 56 1.659302597262 -2.259538449908 0.012156327872 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 S7 Shell 21 SP 3 bf 57 - 60 1.659302597262 -2.259538449908 0.012156327872 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 S7 Shell 22 SP 1 bf 61 - 64 1.659302597262 -2.259538449908 0.012156327872 0.1171670000D+00 0.1000000000D+01 0.1000000000D+01 Atom S7 Shell 23 D 1 bf 65 - 70 1.659302597262 -2.259538449908 0.012156327872 0.6500000000D+00 0.1000000000D+01 Atom N8 Shell 24 S 6 bf 71 - 71 -3.879801529556 -0.491882038066 -0.084101635940 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 N8 Shell 25 SP 3 bf 72 - 75 -3.879801529556 -0.491882038066 -0.084101635940 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 N8 Shell 26 SP 1 bf 76 - 79 -3.879801529556 -0.491882038066 -0.084101635940 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N8 Shell 27 D 1 bf 80 - 85 -3.879801529556 -0.491882038066 -0.084101635940 0.8000000000D+00 0.1000000000D+01 Atom H9 Shell 28 S 3 bf 86 - 86 -3.956933241744 -1.418701861633 1.605752460490 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 29 S 1 bf 87 - 87 -3.956933241744 -1.418701861633 1.605752460490 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 30 S 3 bf 88 - 88 -3.298040562040 -1.825309897202 -1.359154998963 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 31 S 1 bf 89 - 89 -3.298040562040 -1.825309897202 -1.359154998963 0.1612777588D+00 0.1000000000D+01 There are 89 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. 89 basis functions, 184 primitive gaussians, 89 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 226.4664392333 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 89 RedAO= T NBF= 89 NBsUse= 89 1.00D-06 NBFU= 89 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -603.532963903 A.U. after 14 cycles Convg = 0.7848D-08 -V/T = 2.0054 S**2 = 0.0000 Range of M.O.s used for correlation: 1 89 NBasis= 89 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 89 NOA= 24 NOB= 24 NVA= 65 NVB= 65 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. 21 vectors were produced by pass 5. 5 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 1.85D-15 Conv= 1.00D-12. Inverted reduced A of dimension 177 with in-core refinement. Isotropic polarizability for W= 0.000000 48.33 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -88.82389 -14.40189 -14.37451 -14.36394 -10.30790 Alpha occ. eigenvalues -- -7.88645 -5.85195 -5.84593 -5.84252 -1.01995 Alpha occ. eigenvalues -- -0.94035 -0.80673 -0.73115 -0.60945 -0.56217 Alpha occ. eigenvalues -- -0.53726 -0.51222 -0.48634 -0.39772 -0.37199 Alpha occ. eigenvalues -- -0.29024 -0.27412 -0.22577 -0.21236 Alpha virt. eigenvalues -- -0.00903 0.05335 0.08413 0.09075 0.10785 Alpha virt. eigenvalues -- 0.14557 0.16109 0.19101 0.26575 0.28960 Alpha virt. eigenvalues -- 0.34812 0.40892 0.43907 0.45847 0.55617 Alpha virt. eigenvalues -- 0.56330 0.57551 0.64885 0.66097 0.68099 Alpha virt. eigenvalues -- 0.69830 0.72052 0.77920 0.80787 0.82480 Alpha virt. eigenvalues -- 0.83697 0.84971 0.86959 0.89734 0.90611 Alpha virt. eigenvalues -- 0.91380 0.96035 0.97311 1.01069 1.07130 Alpha virt. eigenvalues -- 1.09365 1.17523 1.21688 1.30464 1.38951 Alpha virt. eigenvalues -- 1.44586 1.52527 1.60420 1.72192 1.85568 Alpha virt. eigenvalues -- 1.88096 1.98617 2.02964 2.04613 2.15716 Alpha virt. eigenvalues -- 2.22928 2.27472 2.31464 2.36948 2.42348 Alpha virt. eigenvalues -- 2.47210 2.55555 2.66739 2.80474 2.93951 Alpha virt. eigenvalues -- 3.66875 3.77662 3.91029 3.98167 4.26660 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -88.82389 -14.40189 -14.37451 -14.36394 -10.30790 1 1 C 1S 0.00003 0.00003 0.00003 -0.00001 0.99290 2 2S 0.00021 0.00019 0.00023 0.00003 0.04811 3 2PX 0.00002 -0.00032 0.00016 0.00007 -0.00021 4 2PY -0.00001 0.00010 0.00025 0.00001 0.00052 5 2PZ 0.00000 0.00002 -0.00003 0.00000 -0.00002 6 3S -0.00067 -0.00043 -0.00050 -0.00048 -0.01038 7 3PX 0.00026 0.00025 -0.00015 -0.00011 -0.00071 8 3PY -0.00073 -0.00011 -0.00019 -0.00030 0.00190 9 3PZ -0.00001 -0.00008 0.00010 0.00001 0.00003 10 4XX 0.00003 0.00012 0.00004 -0.00009 -0.00860 11 4YY -0.00013 0.00004 0.00005 -0.00003 -0.00881 12 4ZZ 0.00003 -0.00002 -0.00002 -0.00002 -0.00944 13 4XY 0.00008 -0.00003 0.00002 -0.00004 0.00009 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0.00000 0.00000 0.00000 86 9 H 1S 0.03778 -0.00047 0.01961 0.06906 -0.00116 87 2S -0.01463 -0.00031 0.00954 0.04295 -0.00108 88 10 H 1S 0.04115 0.01259 0.04003 0.03606 -0.00022 89 2S -0.00640 0.00537 0.01608 0.02278 0.00000 81 82 83 84 85 81 4YY 0.00085 82 4ZZ 0.00006 0.00122 83 4XY 0.00000 0.00000 0.00223 84 4XZ 0.00000 0.00000 0.00000 0.00149 85 4YZ 0.00000 0.00000 0.00000 0.00000 0.00246 86 9 H 1S 0.00006 0.00510 -0.00006 -0.00014 0.00467 87 2S -0.00016 0.00256 -0.00001 -0.00002 0.00071 88 10 H 1S 0.00232 -0.00068 0.00178 0.00113 0.00388 89 2S 0.00175 -0.00119 0.00021 0.00009 0.00061 86 87 88 89 86 9 H 1S 0.20756 87 2S 0.07158 0.07587 88 10 H 1S -0.00126 -0.01006 0.20417 89 2S -0.01074 -0.01966 0.06697 0.07695 Gross orbital populations: 1 1 1 C 1S 1.99182 2 2S 0.73645 3 2PX 0.69823 4 2PY 0.75039 5 2PZ 0.51371 6 3S 0.37386 7 3PX 0.11228 8 3PY 0.08806 9 3PZ 0.34569 10 4XX 0.00922 11 4YY 0.01199 12 4ZZ -0.02754 13 4XY 0.02608 14 4XZ 0.01646 15 4YZ 0.01475 16 2 N 1S 1.99156 17 2S 0.77190 18 2PX 0.80037 19 2PY 0.79027 20 2PZ 0.97697 21 3S 0.83529 22 3PX 0.42535 23 3PY 0.37601 24 3PZ 0.72703 25 4XX 0.01947 26 4YY 0.01239 27 4ZZ -0.02242 28 4XY 0.00631 29 4XZ 0.00299 30 4YZ 0.00609 31 3 N 1S 1.99155 32 2S 0.76950 33 2PX 0.76516 34 2PY 0.77582 35 2PZ 1.00192 36 3S 0.79076 37 3PX 0.28808 38 3PY 0.37059 39 3PZ 0.67290 40 4XX 0.01278 41 4YY 0.01886 42 4ZZ -0.02346 43 4XY 0.01273 44 4XZ 0.00711 45 4YZ 0.00592 46 4 H 1S 0.50373 47 2S 0.16671 48 5 H 1S 0.49596 49 2S 0.14106 50 6 H 1S 0.50626 51 2S 0.15262 52 7 S 1S 1.99863 53 2S 1.98836 54 2PX 1.99064 55 2PY 1.98727 56 2PZ 1.99000 57 3S 1.40098 58 3PX 1.13853 59 3PY 0.84596 60 3PZ 1.01639 61 4S 0.57149 62 4PX 0.61226 63 4PY 0.19505 64 4PZ 0.57512 65 5XX -0.02000 66 5YY 0.01142 67 5ZZ -0.01808 68 5XY 0.01281 69 5XZ 0.00128 70 5YZ 0.00804 71 8 N 1S 1.99187 72 2S 0.80298 73 2PX 0.88169 74 2PY 0.77687 75 2PZ 0.81123 76 3S 0.84244 77 3PX 0.58076 78 3PY 0.39159 79 3PZ 0.43500 80 4XX -0.01406 81 4YY 0.00594 82 4ZZ 0.01436 83 4XY 0.01192 84 4XZ 0.00599 85 4YZ 0.01642 86 9 H 1S 0.50768 87 2S 0.15857 88 10 H 1S 0.50160 89 2S 0.16343 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.749298 0.306710 0.282141 -0.021972 -0.020012 -0.037653 2 N 0.306710 6.972264 -0.075910 0.289781 0.311451 0.002218 3 N 0.282141 -0.075910 6.849989 0.002174 0.004890 0.314137 4 H -0.021972 0.289781 0.002174 0.415077 -0.022644 0.002673 5 H -0.020012 0.311451 0.004890 -0.022644 0.353039 -0.000306 6 H -0.037653 0.002218 0.314137 0.002673 -0.000306 0.408791 7 S 0.469820 -0.091198 -0.094455 0.005343 0.010717 0.004715 8 N -0.066684 0.003800 0.288752 0.000026 -0.000111 -0.042814 9 H -0.001359 0.000093 -0.053617 -0.000033 0.000006 0.004474 10 H 0.001146 0.000363 -0.057872 0.000015 -0.000012 0.002644 7 8 9 10 1 C 0.469820 -0.066684 -0.001359 0.001146 2 N -0.091198 0.003800 0.000093 0.000363 3 N -0.094455 0.288752 -0.053617 -0.057872 4 H 0.005343 0.000026 -0.000033 0.000015 5 H 0.010717 -0.000111 0.000006 -0.000012 6 H 0.004715 -0.042814 0.004474 0.002644 7 S 15.978183 -0.009050 0.008137 0.023935 8 N -0.009050 6.735906 0.323694 0.321475 9 H 0.008137 0.323694 0.426578 -0.041724 10 H 0.023935 0.321475 -0.041724 0.415065 Mulliken atomic charges: 1 1 C 0.338562 2 N -0.719573 3 N -0.460228 4 H 0.329561 5 H 0.362983 6 H 0.341121 7 S -0.306146 8 N -0.554995 9 H 0.333750 10 H 0.334965 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.338562 2 N -0.027029 3 N -0.119108 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 S -0.306146 8 N 0.113720 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.121534 2 N -0.733019 3 N -0.538666 4 H 0.198486 5 H 0.236091 6 H 0.176082 7 S -0.594535 8 N -0.184618 9 H 0.155450 10 H 0.163195 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.121534 2 N -0.298442 3 N -0.362583 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 S -0.594535 8 N 0.134027 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 539.2170 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5899 Y= 3.9036 Z= 0.6844 Tot= 4.0068 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3122 YY= -31.9536 ZZ= -38.2401 XY= 5.0895 XZ= 0.3552 YZ= 1.0861 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.1436 YY= 4.2150 ZZ= -2.0714 XY= 5.0895 XZ= 0.3552 YZ= 1.0861 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 13.6151 YYY= 23.3005 ZZZ= 0.8747 XYY= -4.5618 XXY= 6.1982 XXZ= 4.2977 XZZ= -5.5652 YZZ= 0.5971 YYZ= 2.6130 XYZ= 3.4403 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -397.5825 YYYY= -241.6407 ZZZZ= -46.4058 XXXY= 32.2355 XXXZ= -7.2275 YYYX= 8.7686 YYYZ= 7.9333 ZZZX= -0.4671 ZZZY= 0.7500 XXYY= -90.5831 XXZZ= -67.1738 YYZZ= -57.1162 XXYZ= 0.0009 YYXZ= 6.1272 ZZXY= 4.5411 N-N= 2.264664392333D+02 E-N=-1.877906750745D+03 KE= 6.002672936353D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -88.82389 120.97872 2 (A)--O -14.40189 21.95767 3 (A)--O -14.37451 21.95587 4 (A)--O -14.36394 21.96108 5 (A)--O -10.30790 15.88648 6 (A)--O -7.88645 18.49972 7 (A)--O -5.85195 17.49384 8 (A)--O -5.84593 17.52182 9 (A)--O -5.84252 17.51917 10 (A)--O -1.01995 1.88842 11 (A)--O -0.94035 1.92189 12 (A)--O -0.80673 1.99863 13 (A)--O -0.73115 1.98156 14 (A)--O -0.60945 1.83408 15 (A)--O -0.56217 1.55489 16 (A)--O -0.53726 1.61548 17 (A)--O -0.51222 1.32700 18 (A)--O -0.48634 1.71462 19 (A)--O -0.39772 1.38441 20 (A)--O -0.37199 2.02643 21 (A)--O -0.29024 1.78737 22 (A)--O -0.27412 1.79917 23 (A)--O -0.22577 1.72773 24 (A)--O -0.21236 1.79758 25 (A)--V -0.00903 1.78622 26 (A)--V 0.05335 1.22389 27 (A)--V 0.08413 1.38464 28 (A)--V 0.09075 1.26701 29 (A)--V 0.10785 1.33282 30 (A)--V 0.14557 1.49118 31 (A)--V 0.16109 1.20590 32 (A)--V 0.19101 2.56093 33 (A)--V 0.26575 1.56842 34 (A)--V 0.28960 1.80177 35 (A)--V 0.34812 2.07573 36 (A)--V 0.40892 2.31202 37 (A)--V 0.43907 2.85493 38 (A)--V 0.45847 2.63830 39 (A)--V 0.55617 2.00400 40 (A)--V 0.56330 2.21824 41 (A)--V 0.57551 2.23481 42 (A)--V 0.64885 2.55022 43 (A)--V 0.66097 2.57841 44 (A)--V 0.68099 2.42338 45 (A)--V 0.69830 2.62559 46 (A)--V 0.72052 2.52164 47 (A)--V 0.77920 2.29065 48 (A)--V 0.80787 2.41454 49 (A)--V 0.82480 2.44405 50 (A)--V 0.83697 2.44427 51 (A)--V 0.84971 2.50053 52 (A)--V 0.86959 3.05682 53 (A)--V 0.89734 2.84918 54 (A)--V 0.90611 2.81849 55 (A)--V 0.91380 2.56689 56 (A)--V 0.96035 2.67815 57 (A)--V 0.97311 2.71997 58 (A)--V 1.01069 2.50726 59 (A)--V 1.07130 2.57065 60 (A)--V 1.09365 2.48599 61 (A)--V 1.17523 2.50705 62 (A)--V 1.21688 2.44533 63 (A)--V 1.30464 2.42840 64 (A)--V 1.38951 2.59433 65 (A)--V 1.44586 2.65768 66 (A)--V 1.52527 2.79019 67 (A)--V 1.60420 2.90359 68 (A)--V 1.72192 3.23420 69 (A)--V 1.85568 3.14664 70 (A)--V 1.88096 3.32861 71 (A)--V 1.98617 3.39712 72 (A)--V 2.02964 3.39324 73 (A)--V 2.04613 3.52903 74 (A)--V 2.15716 3.56127 75 (A)--V 2.22928 3.87835 76 (A)--V 2.27472 3.76327 77 (A)--V 2.31464 3.71770 78 (A)--V 2.36948 3.79328 79 (A)--V 2.42348 3.87816 80 (A)--V 2.47210 3.96398 81 (A)--V 2.55555 4.12492 82 (A)--V 2.66739 4.44544 83 (A)--V 2.80474 4.68891 84 (A)--V 2.93951 4.85133 85 (A)--V 3.66875 9.80505 86 (A)--V 3.77662 10.06869 87 (A)--V 3.91029 10.13126 88 (A)--V 3.98167 12.68831 89 (A)--V 4.26660 10.26940 Total kinetic energy from orbitals= 6.002672936353D+02 Exact polarizability: 54.617 -3.265 63.578 -0.494 0.082 26.797 Approx polarizability: 77.881 -12.570 108.949 -1.772 -0.172 39.069 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006877 -0.000085470 -0.000022004 2 7 -0.000032223 0.000051840 0.000027624 3 7 0.000006792 0.000039631 -0.000007796 4 1 0.000015775 0.000004381 -0.000005367 5 1 0.000008102 -0.000002763 -0.000007362 6 1 -0.000020764 0.000005818 0.000004419 7 16 0.000022522 0.000002155 0.000024210 8 7 -0.000000565 -0.000006746 -0.000028011 9 1 0.000003635 0.000007086 -0.000000317 10 1 0.000003604 -0.000015932 0.000014603 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085470 RMS 0.000024072 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000007( 1) -0.000085( 11) -0.000022( 21) 2 N -0.000032( 2) 0.000052( 12) 0.000028( 22) 3 N 0.000007( 3) 0.000040( 13) -0.000008( 23) 4 H 0.000016( 4) 0.000004( 14) -0.000005( 24) 5 H 0.000008( 5) -0.000003( 15) -0.000007( 25) 6 H -0.000021( 6) 0.000006( 16) 0.000004( 26) 7 S 0.000023( 7) 0.000002( 17) 0.000024( 27) 8 N -0.000001( 8) -0.000007( 18) -0.000028( 28) 9 H 0.000004( 9) 0.000007( 19) 0.000000( 29) 10 H 0.000004( 10) -0.000016( 20) 0.000015( 30) ------------------------------------------------------------------------ Internal Forces: Max 0.000085470 RMS 0.000024072 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. 89 basis functions, 184 primitive gaussians, 89 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 226.4664392333 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 89 RedAO= T NBF= 89 NBsUse= 89 1.00D-06 NBFU= 89 The nuclear repulsion energy is now 226.4664392333 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) = -603.533500111 A.U. after 10 cycles Convg = 0.4738D-08 -V/T = 2.0054 S**2 = 0.0000 Range of M.O.s used for correlation: 1 89 NBasis= 89 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 89 NOA= 24 NOB= 24 NVA= 65 NVB= 65 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. 3 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.70D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 48.32 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.82535 -14.40094 -14.37683 -14.36001 -10.30891 Alpha occ. eigenvalues -- -7.88793 -5.85344 -5.84739 -5.84403 -1.01878 Alpha occ. eigenvalues -- -0.94125 -0.80525 -0.73200 -0.60937 -0.56346 Alpha occ. eigenvalues -- -0.53800 -0.50889 -0.48545 -0.39835 -0.37344 Alpha occ. eigenvalues -- -0.28750 -0.27288 -0.22712 -0.21394 Alpha virt. eigenvalues -- -0.01003 0.05248 0.08148 0.09524 0.10851 Alpha virt. eigenvalues -- 0.14248 0.16478 0.19264 0.26450 0.28895 Alpha virt. eigenvalues -- 0.34611 0.40685 0.43741 0.45688 0.55560 Alpha virt. eigenvalues -- 0.56304 0.57456 0.64917 0.66244 0.68220 Alpha virt. eigenvalues -- 0.70180 0.72036 0.78063 0.80726 0.82427 Alpha virt. eigenvalues -- 0.83700 0.85149 0.86694 0.89724 0.90651 Alpha virt. eigenvalues -- 0.91512 0.96084 0.97589 1.01026 1.07067 Alpha virt. eigenvalues -- 1.09248 1.17558 1.21608 1.30537 1.38931 Alpha virt. eigenvalues -- 1.44776 1.52484 1.60489 1.72115 1.85626 Alpha virt. eigenvalues -- 1.88150 1.98725 2.03172 2.04620 2.15777 Alpha virt. eigenvalues -- 2.22949 2.27430 2.31618 2.36959 2.42333 Alpha virt. eigenvalues -- 2.47406 2.55604 2.66771 2.80481 2.93999 Alpha virt. eigenvalues -- 3.67148 3.77494 3.91207 3.98020 4.26571 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.750112 0.303715 0.285852 -0.021629 -0.020311 -0.038809 2 N 0.303715 6.977624 -0.075021 0.289401 0.310559 0.002098 3 N 0.285852 -0.075021 6.842188 0.002222 0.004972 0.315260 4 H -0.021629 0.289401 0.002222 0.414662 -0.022897 0.002719 5 H -0.020311 0.310559 0.004972 -0.022897 0.359968 -0.000308 6 H -0.038809 0.002098 0.315260 0.002719 -0.000308 0.405242 7 S 0.467469 -0.092069 -0.093594 0.005486 0.011433 0.004701 8 N -0.066418 0.003806 0.287470 0.000025 -0.000113 -0.042315 9 H -0.001624 0.000090 -0.052808 -0.000031 0.000007 0.004387 10 H 0.000449 0.000355 -0.057145 0.000016 -0.000012 0.002623 7 8 9 10 1 C 0.467469 -0.066418 -0.001624 0.000449 2 N -0.092069 0.003806 0.000090 0.000355 3 N -0.093594 0.287470 -0.052808 -0.057145 4 H 0.005486 0.000025 -0.000031 0.000016 5 H 0.011433 -0.000113 0.000007 -0.000012 6 H 0.004701 -0.042315 0.004387 0.002623 7 S 15.989821 -0.007837 0.007765 0.022696 8 N -0.007837 6.728236 0.324103 0.322470 9 H 0.007765 0.324103 0.423085 -0.041273 10 H 0.022696 0.322470 -0.041273 0.413187 Mulliken atomic charges: 1 1 C 0.341193 2 N -0.720557 3 N -0.459397 4 H 0.330026 5 H 0.356701 6 H 0.344402 7 S -0.315874 8 N -0.549428 9 H 0.336299 10 H 0.336635 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.341193 2 N -0.033831 3 N -0.114994 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 S -0.315874 8 N 0.123506 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.121563 2 N -0.733130 3 N -0.538339 4 H 0.197665 5 H 0.230607 6 H 0.180800 7 S -0.601811 8 N -0.178684 9 H 0.158621 10 H 0.162710 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.121563 2 N -0.304859 3 N -0.357539 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 S -0.601811 8 N 0.142646 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 539.2582 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8526 Y= 3.9194 Z= 0.6868 Tot= 4.0694 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.2968 YY= -32.0193 ZZ= -38.2453 XY= 5.1008 XZ= 0.3487 YZ= 1.0887 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.1096 YY= 4.1678 ZZ= -2.0582 XY= 5.1008 XZ= 0.3487 YZ= 1.0887 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.2094 YYY= 23.3952 ZZZ= 0.8804 XYY= -5.0112 XXY= 6.1405 XXZ= 4.3027 XZZ= -5.7394 YZZ= 0.6195 YYZ= 2.6114 XYZ= 3.4503 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -397.0236 YYYY= -242.0258 ZZZZ= -46.4269 XXXY= 32.3017 XXXZ= -7.2706 YYYX= 8.7653 YYYZ= 7.9454 ZZZX= -0.4832 ZZZY= 0.7525 XXYY= -90.8618 XXZZ= -67.1580 YYZZ= -57.1772 XXYZ= -0.0076 YYXZ= 6.1409 ZZXY= 4.5984 N-N= 2.264664392333D+02 E-N=-1.877900302785D+03 KE= 6.002669453169D+02 Exact polarizability: 54.754 -3.293 63.454 -0.511 0.109 26.759 Approx polarizability: 78.188 -12.593 108.482 -1.827 -0.089 39.005 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002644904 0.000442068 0.000128689 2 7 0.001147335 0.000857498 -0.000245061 3 7 0.001797440 -0.000924096 -0.000483697 4 1 -0.000273227 -0.000041041 0.000021960 5 1 -0.000427008 -0.000092976 0.000153086 6 1 -0.000263751 0.000194894 0.000217618 7 16 0.000976792 -0.000339589 0.000091956 8 7 0.000697639 -0.000499057 0.000196552 9 1 -0.000564113 0.000233017 0.000068896 10 1 -0.000446202 0.000169282 -0.000149999 ------------------------------------------------------------------- Cartesian Forces: Max 0.002644904 RMS 0.000743054 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. 89 basis functions, 184 primitive gaussians, 89 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 226.4664392333 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 89 RedAO= T NBF= 89 NBsUse= 89 1.00D-06 NBFU= 89 The nuclear repulsion energy is now 226.4664392333 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) = -603.532622738 A.U. after 10 cycles Convg = 0.4828D-08 -V/T = 2.0054 S**2 = 0.0000 Range of M.O.s used for correlation: 1 89 NBasis= 89 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 89 NOA= 24 NOB= 24 NVA= 65 NVB= 65 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. 3 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 7.30D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 48.35 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.82246 -14.40288 -14.37219 -14.36789 -10.30689 Alpha occ. eigenvalues -- -7.88499 -5.85050 -5.84450 -5.84104 -1.02122 Alpha occ. eigenvalues -- -0.93943 -0.80823 -0.73031 -0.60959 -0.56093 Alpha occ. eigenvalues -- -0.53664 -0.51561 -0.48701 -0.39711 -0.37056 Alpha occ. eigenvalues -- -0.29346 -0.27491 -0.22440 -0.21076 Alpha virt. eigenvalues -- -0.00804 0.05378 0.08623 0.08676 0.10741 Alpha virt. eigenvalues -- 0.14778 0.15833 0.18943 0.26699 0.29028 Alpha virt. eigenvalues -- 0.35009 0.41100 0.44072 0.46011 0.55669 Alpha virt. eigenvalues -- 0.56354 0.57643 0.64754 0.66001 0.67972 Alpha virt. eigenvalues -- 0.69500 0.72083 0.77772 0.80853 0.82519 Alpha virt. eigenvalues -- 0.83658 0.84822 0.87227 0.89587 0.90689 Alpha virt. eigenvalues -- 0.91298 0.95965 0.97051 1.01123 1.07194 Alpha virt. eigenvalues -- 1.09485 1.17487 1.21766 1.30389 1.38970 Alpha virt. eigenvalues -- 1.44396 1.52571 1.60352 1.72264 1.85500 Alpha virt. eigenvalues -- 1.88052 1.98499 2.02748 2.04615 2.15651 Alpha virt. eigenvalues -- 2.22908 2.27509 2.31311 2.36936 2.42363 Alpha virt. eigenvalues -- 2.47015 2.55507 2.66707 2.80469 2.93904 Alpha virt. eigenvalues -- 3.66592 3.77836 3.90850 3.98312 4.26749 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.749102 0.309567 0.278215 -0.022332 -0.019721 -0.036487 2 N 0.309567 6.967077 -0.076782 0.290162 0.312211 0.002350 3 N 0.278215 -0.076782 6.858027 0.002128 0.004807 0.312926 4 H -0.022332 0.290162 0.002128 0.415495 -0.022388 0.002629 5 H -0.019721 0.312211 0.004807 -0.022388 0.346298 -0.000304 6 H -0.036487 0.002350 0.312926 0.002629 -0.000304 0.412423 7 S 0.471977 -0.090325 -0.095292 0.005202 0.010035 0.004734 8 N -0.066980 0.003794 0.289993 0.000027 -0.000110 -0.043329 9 H -0.001082 0.000097 -0.054446 -0.000036 0.000006 0.004567 10 H 0.001867 0.000373 -0.058617 0.000013 -0.000013 0.002667 7 8 9 10 1 C 0.471977 -0.066980 -0.001082 0.001867 2 N -0.090325 0.003794 0.000097 0.000373 3 N -0.095292 0.289993 -0.054446 -0.058617 4 H 0.005202 0.000027 -0.000036 0.000013 5 H 0.010035 -0.000110 0.000006 -0.000013 6 H 0.004734 -0.043329 0.004567 0.002667 7 S 15.966583 -0.010297 0.008535 0.025232 8 N -0.010297 6.743870 0.323219 0.320346 9 H 0.008535 0.323219 0.430133 -0.042175 10 H 0.025232 0.320346 -0.042175 0.417063 Mulliken atomic charges: 1 1 C 0.335875 2 N -0.718524 3 N -0.460959 4 H 0.329100 5 H 0.369178 6 H 0.337824 7 S -0.296386 8 N -0.560533 9 H 0.331183 10 H 0.333243 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.335875 2 N -0.020247 3 N -0.123135 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 S -0.296386 8 N 0.103892 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.120922 2 N -0.732791 3 N -0.538463 4 H 0.199331 5 H 0.241529 6 H 0.171334 7 S -0.587242 8 N -0.190595 9 H 0.152287 10 H 0.163688 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.120922 2 N -0.291931 3 N -0.367129 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 S -0.587242 8 N 0.125380 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 539.1780 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3279 Y= 3.8880 Z= 0.6821 Tot= 3.9610 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3292 YY= -31.8887 ZZ= -38.2357 XY= 5.0772 XZ= 0.3615 YZ= 1.0834 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.1780 YY= 4.2625 ZZ= -2.0845 XY= 5.0772 XZ= 0.3615 YZ= 1.0834 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.0157 YYY= 23.2068 ZZZ= 0.8692 XYY= -4.1125 XXY= 6.2550 XXZ= 4.2925 XZZ= -5.3910 YZZ= 0.5755 YYZ= 2.6149 XYZ= 3.4302 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -398.1607 YYYY= -241.2620 ZZZZ= -46.3875 XXXY= 32.1639 XXXZ= -7.1846 YYYX= 8.7705 YYYZ= 7.9210 ZZZX= -0.4513 ZZZY= 0.7475 XXYY= -90.3102 XXZZ= -67.1924 YYZZ= -57.0570 XXYZ= 0.0093 YYXZ= 6.1127 ZZXY= 4.4829 N-N= 2.264664392333D+02 E-N=-1.877912610356D+03 KE= 6.002675908656D+02 Exact polarizability: 54.500 -3.227 63.700 -0.473 0.055 26.836 Approx polarizability: 77.624 -12.544 109.430 -1.713 -0.254 39.137 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002758802 -0.000559684 -0.000176394 2 7 -0.001266500 -0.000825327 0.000297583 3 7 -0.001853689 0.000966087 0.000472966 4 1 0.000287322 0.000072468 -0.000031337 5 1 0.000466875 0.000098577 -0.000164523 6 1 0.000216867 -0.000206351 -0.000207952 7 16 -0.000927688 0.000364901 -0.000046321 8 7 -0.000725087 0.000507239 -0.000257470 9 1 0.000554806 -0.000223739 -0.000061693 10 1 0.000488291 -0.000194171 0.000175143 ------------------------------------------------------------------- Cartesian Forces: Max 0.002758802 RMS 0.000772709 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. 89 basis functions, 184 primitive gaussians, 89 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 226.4664392333 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 89 RedAO= T NBF= 89 NBsUse= 89 1.00D-06 NBFU= 89 The nuclear repulsion energy is now 226.4664392333 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) = -603.530175326 A.U. after 10 cycles Convg = 0.5610D-08 -V/T = 2.0054 S**2 = 0.0000 Range of M.O.s used for correlation: 1 89 NBasis= 89 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 89 NOA= 24 NOB= 24 NVA= 65 NVB= 65 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. 3 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 5.18D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 48.40 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.82289 -14.40236 -14.37642 -14.36295 -10.30760 Alpha occ. eigenvalues -- -7.88535 -5.85085 -5.84489 -5.84138 -1.02019 Alpha occ. eigenvalues -- -0.94155 -0.80680 -0.73078 -0.60980 -0.56383 Alpha occ. eigenvalues -- -0.53842 -0.51139 -0.48688 -0.39836 -0.37063 Alpha occ. eigenvalues -- -0.29012 -0.27485 -0.22471 -0.21080 Alpha virt. eigenvalues -- -0.00909 0.04865 0.08383 0.09311 0.10423 Alpha virt. eigenvalues -- 0.14536 0.16315 0.19116 0.26590 0.28956 Alpha virt. eigenvalues -- 0.34992 0.41127 0.44116 0.46051 0.55509 Alpha virt. eigenvalues -- 0.56275 0.57540 0.64768 0.66023 0.68025 Alpha virt. eigenvalues -- 0.69861 0.71939 0.77902 0.80811 0.82576 Alpha virt. eigenvalues -- 0.83556 0.84837 0.86750 0.89735 0.90526 Alpha virt. eigenvalues -- 0.91418 0.96001 0.97456 1.01135 1.07114 Alpha virt. eigenvalues -- 1.09367 1.17380 1.21648 1.30452 1.38886 Alpha virt. eigenvalues -- 1.44593 1.52499 1.60405 1.72102 1.85525 Alpha virt. eigenvalues -- 1.88057 1.98598 2.02965 2.04543 2.15675 Alpha virt. eigenvalues -- 2.22876 2.27397 2.31466 2.36873 2.42261 Alpha virt. eigenvalues -- 2.47220 2.55496 2.66683 2.80422 2.93915 Alpha virt. eigenvalues -- 3.66899 3.77469 3.91006 3.98285 4.26673 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.763511 0.299337 0.276807 -0.021856 -0.019334 -0.038300 2 N 0.299337 6.987719 -0.077087 0.286660 0.310409 0.002426 3 N 0.276807 -0.077087 6.859552 0.002572 0.004987 0.313018 4 H -0.021856 0.286660 0.002572 0.425093 -0.022944 0.002690 5 H -0.019334 0.310409 0.004987 -0.022944 0.354294 -0.000323 6 H -0.038300 0.002426 0.313018 0.002690 -0.000323 0.416913 7 S 0.473111 -0.091824 -0.094511 0.005413 0.011350 0.004681 8 N -0.066568 0.003812 0.287193 0.000019 -0.000111 -0.043417 9 H -0.001311 0.000093 -0.053312 -0.000034 0.000006 0.004532 10 H 0.001505 0.000364 -0.057818 0.000015 -0.000013 0.002630 7 8 9 10 1 C 0.473111 -0.066568 -0.001311 0.001505 2 N -0.091824 0.003812 0.000093 0.000364 3 N -0.094511 0.287193 -0.053312 -0.057818 4 H 0.005413 0.000019 -0.000034 0.000015 5 H 0.011350 -0.000111 0.000006 -0.000013 6 H 0.004681 -0.043417 0.004532 0.002630 7 S 15.955690 -0.008536 0.007965 0.023495 8 N -0.008536 6.738256 0.324047 0.322204 9 H 0.007965 0.324047 0.422806 -0.041099 10 H 0.023495 0.322204 -0.041099 0.410276 Mulliken atomic charges: 1 1 C 0.333098 2 N -0.721910 3 N -0.461401 4 H 0.322372 5 H 0.361678 6 H 0.335149 7 S -0.286834 8 N -0.556899 9 H 0.336306 10 H 0.338440 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.333098 2 N -0.037859 3 N -0.126251 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 S -0.286834 8 N 0.117847 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.116202 2 N -0.729410 3 N -0.536724 4 H 0.188204 5 H 0.234290 6 H 0.168590 7 S -0.578413 8 N -0.187409 9 H 0.158283 10 H 0.166386 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.116202 2 N -0.306916 3 N -0.368134 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 S -0.578413 8 N 0.137260 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 539.1914 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5740 Y= 3.5976 Z= 0.6839 Tot= 3.7067 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.2900 YY= -31.9813 ZZ= -38.2002 XY= 4.9770 XZ= 0.3478 YZ= 1.0839 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.1328 YY= 4.1759 ZZ= -2.0430 XY= 4.9770 XZ= 0.3478 YZ= 1.0839 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 13.6131 YYY= 21.8566 ZZZ= 0.8776 XYY= -4.5300 XXY= 5.6172 XXZ= 4.3094 XZZ= -5.5486 YZZ= 0.3674 YYZ= 2.5904 XYZ= 3.4245 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -397.3453 YYYY= -242.2477 ZZZZ= -46.2616 XXXY= 32.0307 XXXZ= -7.2678 YYYX= 7.9871 YYYZ= 7.8604 ZZZX= -0.4829 ZZZY= 0.7437 XXYY= -90.6084 XXZZ= -67.0771 YYZZ= -57.0308 XXYZ= 0.0161 YYXZ= 6.0921 ZZXY= 4.4483 N-N= 2.264664392333D+02 E-N=-1.877910725651D+03 KE= 6.002713489600D+02 Exact polarizability: 54.584 -3.383 63.852 -0.466 0.118 26.762 Approx polarizability: 77.821 -13.054 109.969 -1.720 -0.091 39.034 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000185541 -0.003361947 0.000047997 2 7 0.000816737 0.001962900 -0.000694941 3 7 -0.000343462 0.000592304 0.000403156 4 1 -0.000047375 -0.000245956 0.000379868 5 1 -0.000101386 -0.000312865 0.000152740 6 1 0.000057516 -0.000206438 -0.000216508 7 16 -0.000283617 0.001714318 0.000038458 8 7 -0.000141821 0.000224793 -0.000050960 9 1 -0.000037158 -0.000191887 -0.000077603 10 1 -0.000104976 -0.000175224 0.000017793 ------------------------------------------------------------------- Cartesian Forces: Max 0.003361947 RMS 0.000828359 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. 89 basis functions, 184 primitive gaussians, 89 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 226.4664392333 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 89 RedAO= T NBF= 89 NBsUse= 89 1.00D-06 NBFU= 89 The nuclear repulsion energy is now 226.4664392333 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) = -603.535979512 A.U. after 10 cycles Convg = 0.5716D-08 -V/T = 2.0055 S**2 = 0.0000 Range of M.O.s used for correlation: 1 89 NBasis= 89 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 89 NOA= 24 NOB= 24 NVA= 65 NVB= 65 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. 3 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 7.05D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 48.27 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.82496 -14.40141 -14.37262 -14.36494 -10.30819 Alpha occ. eigenvalues -- -7.88760 -5.85312 -5.84704 -5.84373 -1.01973 Alpha occ. eigenvalues -- -0.93917 -0.80666 -0.73156 -0.60912 -0.56053 Alpha occ. eigenvalues -- -0.53614 -0.51306 -0.48575 -0.39710 -0.37337 Alpha occ. eigenvalues -- -0.29044 -0.27331 -0.22688 -0.21395 Alpha virt. eigenvalues -- -0.00899 0.05798 0.08409 0.08842 0.11146 Alpha virt. eigenvalues -- 0.14578 0.15927 0.19086 0.26562 0.28965 Alpha virt. eigenvalues -- 0.34625 0.40655 0.43705 0.45643 0.55707 Alpha virt. eigenvalues -- 0.56399 0.57561 0.64982 0.66177 0.68173 Alpha virt. eigenvalues -- 0.69808 0.72163 0.77938 0.80753 0.82378 Alpha virt. eigenvalues -- 0.83830 0.85103 0.87176 0.89703 0.90715 Alpha virt. eigenvalues -- 0.91356 0.96058 0.97182 1.01001 1.07133 Alpha virt. eigenvalues -- 1.09374 1.17667 1.21727 1.30475 1.39015 Alpha virt. eigenvalues -- 1.44579 1.52555 1.60435 1.72280 1.85609 Alpha virt. eigenvalues -- 1.88135 1.98635 2.02962 2.04683 2.15757 Alpha virt. eigenvalues -- 2.22979 2.27546 2.31462 2.37023 2.42435 Alpha virt. eigenvalues -- 2.47200 2.55614 2.66794 2.80527 2.93987 Alpha virt. eigenvalues -- 3.66849 3.77855 3.91051 3.98044 4.26646 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.735595 0.313886 0.287371 -0.022063 -0.020658 -0.037017 2 N 0.313886 6.957288 -0.074773 0.292574 0.312414 0.002020 3 N 0.287371 -0.074773 6.840632 0.001804 0.004797 0.315126 4 H -0.022063 0.292574 0.001804 0.405444 -0.022330 0.002649 5 H -0.020658 0.312414 0.004797 -0.022330 0.351813 -0.000290 6 H -0.037017 0.002020 0.315126 0.002649 -0.000290 0.400891 7 S 0.466357 -0.090558 -0.094374 0.005278 0.010095 0.004748 8 N -0.066779 0.003788 0.290268 0.000032 -0.000112 -0.042223 9 H -0.001410 0.000094 -0.053924 -0.000032 0.000006 0.004417 10 H 0.000777 0.000362 -0.057919 0.000014 -0.000012 0.002656 7 8 9 10 1 C 0.466357 -0.066779 -0.001410 0.000777 2 N -0.090558 0.003788 0.000094 0.000362 3 N -0.094374 0.290268 -0.053924 -0.057919 4 H 0.005278 0.000032 -0.000032 0.000014 5 H 0.010095 -0.000112 0.000006 -0.000012 6 H 0.004748 -0.042223 0.004417 0.002656 7 S 16.000692 -0.009569 0.008310 0.024378 8 N -0.009569 6.733639 0.323317 0.320705 9 H 0.008310 0.323317 0.430393 -0.042356 10 H 0.024378 0.320705 -0.042356 0.419926 Mulliken atomic charges: 1 1 C 0.343941 2 N -0.717094 3 N -0.459008 4 H 0.336631 5 H 0.364276 6 H 0.347021 7 S -0.325356 8 N -0.553065 9 H 0.331185 10 H 0.331469 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.343941 2 N -0.016187 3 N -0.111986 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 S -0.325356 8 N 0.109589 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.126218 2 N -0.736048 3 N -0.540363 4 H 0.208466 5 H 0.237911 6 H 0.183441 7 S -0.610423 8 N -0.181719 9 H 0.152557 10 H 0.159960 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.126218 2 N -0.289670 3 N -0.356921 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 S -0.610423 8 N 0.130797 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 539.2459 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6053 Y= 4.2084 Z= 0.6847 Tot= 4.3064 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3347 YY= -31.9297 ZZ= -38.2804 XY= 5.2021 XZ= 0.3621 YZ= 1.0877 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.1531 YY= 4.2519 ZZ= -2.0988 XY= 5.2021 XZ= 0.3621 YZ= 1.0877 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 13.6174 YYY= 24.7357 ZZZ= 0.8715 XYY= -4.5941 XXY= 6.7783 XXZ= 4.2858 XZZ= -5.5812 YZZ= 0.8260 YYZ= 2.6343 XYZ= 3.4555 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -397.8233 YYYY= -241.0792 ZZZZ= -46.5516 XXXY= 32.4403 XXXZ= -7.1880 YYYX= 9.5497 YYYZ= 8.0012 ZZZX= -0.4518 ZZZY= 0.7554 XXYY= -90.5655 XXZZ= -67.2716 YYZZ= -57.2051 XXYZ= -0.0145 YYXZ= 6.1602 ZZXY= 4.6336 N-N= 2.264664392333D+02 E-N=-1.877901991594D+03 KE= 6.002631476395D+02 Exact polarizability: 54.651 -3.137 63.313 -0.520 0.048 26.832 Approx polarizability: 77.950 -12.079 107.975 -1.824 -0.249 39.106 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000059779 0.003246790 -0.000098602 2 7 -0.000922627 -0.001963075 0.000738310 3 7 0.000280800 -0.000537969 -0.000401574 4 1 0.000051281 0.000320491 -0.000375130 5 1 0.000121011 0.000322768 -0.000166452 6 1 -0.000099359 0.000210171 0.000216434 7 16 0.000317529 -0.001721078 0.000007562 8 7 0.000147440 -0.000228807 -0.000006919 9 1 0.000030068 0.000200378 0.000081013 10 1 0.000133634 0.000150332 0.000005359 ------------------------------------------------------------------- Cartesian Forces: Max 0.003246790 RMS 0.000817582 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. 89 basis functions, 184 primitive gaussians, 89 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 226.4664392333 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 89 RedAO= T NBF= 89 NBsUse= 89 1.00D-06 NBFU= 89 The nuclear repulsion energy is now 226.4664392333 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) = -603.532502933 A.U. after 9 cycles Convg = 0.9672D-08 -V/T = 2.0054 S**2 = 0.0000 Range of M.O.s used for correlation: 1 89 NBasis= 89 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 89 NOA= 24 NOB= 24 NVA= 65 NVB= 65 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. 3 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 5.74D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 48.34 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.82395 -14.40182 -14.37468 -14.36397 -10.30794 Alpha occ. eigenvalues -- -7.88650 -5.85200 -5.84598 -5.84257 -1.01995 Alpha occ. eigenvalues -- -0.94051 -0.80680 -0.73119 -0.60946 -0.56233 Alpha occ. eigenvalues -- -0.53733 -0.51221 -0.48647 -0.39770 -0.37205 Alpha occ. eigenvalues -- -0.29015 -0.27405 -0.22581 -0.21241 Alpha virt. eigenvalues -- -0.00909 0.05304 0.08405 0.08980 0.10794 Alpha virt. eigenvalues -- 0.14534 0.16121 0.19098 0.26575 0.28954 Alpha virt. eigenvalues -- 0.34779 0.40909 0.43918 0.45841 0.55607 Alpha virt. eigenvalues -- 0.56344 0.57540 0.64872 0.66105 0.68149 Alpha virt. eigenvalues -- 0.69813 0.72039 0.77943 0.80761 0.82485 Alpha virt. eigenvalues -- 0.83667 0.85000 0.86935 0.89711 0.90558 Alpha virt. eigenvalues -- 0.91314 0.96067 0.97347 1.01080 1.07125 Alpha virt. eigenvalues -- 1.09367 1.17533 1.21693 1.30454 1.38952 Alpha virt. eigenvalues -- 1.44576 1.52521 1.60421 1.72182 1.85564 Alpha virt. eigenvalues -- 1.88090 1.98620 2.02964 2.04604 2.15717 Alpha virt. eigenvalues -- 2.22924 2.27465 2.31463 2.36949 2.42347 Alpha virt. eigenvalues -- 2.47211 2.55554 2.66736 2.80471 2.93948 Alpha virt. eigenvalues -- 3.66876 3.77656 3.91029 3.98162 4.26655 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.750246 0.307195 0.281220 -0.022126 -0.019898 -0.037484 2 N 0.307195 6.968703 -0.075961 0.289472 0.311300 0.002170 3 N 0.281220 -0.075961 6.854089 0.002193 0.004914 0.314120 4 H -0.022126 0.289472 0.002193 0.418043 -0.022854 0.002672 5 H -0.019898 0.311300 0.004914 -0.022854 0.353950 -0.000305 6 H -0.037484 0.002170 0.314120 0.002672 -0.000305 0.406551 7 S 0.469777 -0.091143 -0.094722 0.005310 0.010725 0.004755 8 N -0.066731 0.003798 0.288429 0.000026 -0.000112 -0.042590 9 H -0.001442 0.000099 -0.054387 -0.000034 0.000006 0.004542 10 H 0.001205 0.000354 -0.057166 0.000015 -0.000012 0.002574 7 8 9 10 1 C 0.469777 -0.066731 -0.001442 0.001205 2 N -0.091143 0.003798 0.000099 0.000354 3 N -0.094722 0.288429 -0.054387 -0.057166 4 H 0.005310 0.000026 -0.000034 0.000015 5 H 0.010725 -0.000112 0.000006 -0.000012 6 H 0.004755 -0.042590 0.004542 0.002574 7 S 15.978798 -0.008731 0.008460 0.023197 8 N -0.008731 6.734094 0.322376 0.322756 9 H 0.008460 0.322376 0.433730 -0.041821 10 H 0.023197 0.322756 -0.041821 0.409513 Mulliken atomic charges: 1 1 C 0.338039 2 N -0.715987 3 N -0.462730 4 H 0.327283 5 H 0.362285 6 H 0.342996 7 S -0.306426 8 N -0.553315 9 H 0.328471 10 H 0.339384 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.338039 2 N -0.026419 3 N -0.119734 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 S -0.306426 8 N 0.114540 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.121233 2 N -0.729494 3 N -0.540973 4 H 0.196201 5 H 0.235441 6 H 0.177844 7 S -0.594621 8 N -0.182228 9 H 0.150056 10 H 0.166542 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.121233 2 N -0.297853 3 N -0.363129 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 S -0.594621 8 N 0.134370 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 539.2302 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5875 Y= 3.9033 Z= 0.5556 Tot= 3.9862 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3221 YY= -31.9555 ZZ= -38.2463 XY= 5.0858 XZ= 0.3791 YZ= 1.1202 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.1475 YY= 4.2191 ZZ= -2.0717 XY= 5.0858 XZ= 0.3791 YZ= 1.1202 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 13.6346 YYY= 23.2619 ZZZ= 0.6683 XYY= -4.5826 XXY= 6.2214 XXZ= 4.0182 XZZ= -5.5489 YZZ= 0.6030 YYZ= 2.4118 XYZ= 3.4137 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -397.7084 YYYY= -241.7546 ZZZZ= -46.4296 XXXY= 32.1828 XXXZ= -6.9766 YYYX= 8.7228 YYYZ= 7.9715 ZZZX= -0.4239 ZZZY= 0.8431 XXYY= -90.5745 XXZZ= -67.2117 YYZZ= -57.1213 XXYZ= 0.1084 YYXZ= 6.0932 ZZXY= 4.5323 N-N= 2.264664392333D+02 E-N=-1.877904254208D+03 KE= 6.002677723002D+02 Exact polarizability: 54.597 -3.235 63.610 -0.532 0.047 26.816 Approx polarizability: 77.822 -12.508 109.027 -1.831 -0.190 39.097 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000186950 0.000004616 -0.000375717 2 7 -0.000046805 -0.000269421 0.001012555 3 7 -0.000150045 0.000261254 0.000658622 4 1 -0.000066011 0.000102182 -0.000565183 5 1 0.000036124 0.000030843 -0.000580794 6 1 -0.000027617 -0.000078326 -0.000545848 7 16 0.000043829 0.000029215 0.000723923 8 7 0.000090918 -0.000066180 0.000075548 9 1 0.000182847 -0.000122615 -0.000116302 10 1 -0.000250191 0.000108431 -0.000286805 ------------------------------------------------------------------- Cartesian Forces: Max 0.001012555 RMS 0.000343666 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. 89 basis functions, 184 primitive gaussians, 89 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 226.4664392333 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 89 RedAO= T NBF= 89 NBsUse= 89 1.00D-06 NBFU= 89 The nuclear repulsion energy is now 226.4664392333 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) = -603.533520564 A.U. after 9 cycles Convg = 0.9086D-08 -V/T = 2.0054 S**2 = 0.0000 Range of M.O.s used for correlation: 1 89 NBasis= 89 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 89 NOA= 24 NOB= 24 NVA= 65 NVB= 65 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. 3 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 5.34D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 48.32 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.82386 -14.40196 -14.37434 -14.36392 -10.30787 Alpha occ. eigenvalues -- -7.88641 -5.85192 -5.84590 -5.84249 -1.01996 Alpha occ. eigenvalues -- -0.94020 -0.80667 -0.73113 -0.60945 -0.56201 Alpha occ. eigenvalues -- -0.53721 -0.51223 -0.48621 -0.39774 -0.37195 Alpha occ. eigenvalues -- -0.29033 -0.27419 -0.22574 -0.21231 Alpha virt. eigenvalues -- -0.00898 0.05363 0.08420 0.09153 0.10779 Alpha virt. eigenvalues -- 0.14580 0.16112 0.19104 0.26576 0.28965 Alpha virt. eigenvalues -- 0.34833 0.40888 0.43897 0.45852 0.55624 Alpha virt. eigenvalues -- 0.56310 0.57570 0.64897 0.66087 0.68046 Alpha virt. eigenvalues -- 0.69851 0.72064 0.77896 0.80812 0.82473 Alpha virt. eigenvalues -- 0.83727 0.84941 0.86984 0.89752 0.90663 Alpha virt. eigenvalues -- 0.91449 0.95999 0.97279 1.01057 1.07134 Alpha virt. eigenvalues -- 1.09363 1.17513 1.21683 1.30473 1.38949 Alpha virt. eigenvalues -- 1.44596 1.52533 1.60420 1.72201 1.85571 Alpha virt. eigenvalues -- 1.88102 1.98614 2.02964 2.04621 2.15714 Alpha virt. eigenvalues -- 2.22931 2.27479 2.31465 2.36947 2.42348 Alpha virt. eigenvalues -- 2.47209 2.55555 2.66741 2.80477 2.93954 Alpha virt. eigenvalues -- 3.66874 3.77667 3.91028 3.98170 4.26663 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.748617 0.306132 0.282965 -0.021814 -0.020129 -0.037818 2 N 0.306132 6.975917 -0.075821 0.290076 0.311606 0.002265 3 N 0.282965 -0.075821 6.845975 0.002153 0.004866 0.314146 4 H -0.021814 0.290076 0.002153 0.412127 -0.022435 0.002674 5 H -0.020129 0.311606 0.004866 -0.022435 0.352129 -0.000307 6 H -0.037818 0.002265 0.314146 0.002674 -0.000307 0.411040 7 S 0.469804 -0.091287 -0.094214 0.005375 0.010702 0.004674 8 N -0.066641 0.003803 0.289084 0.000026 -0.000111 -0.043041 9 H -0.001277 0.000087 -0.052855 -0.000032 0.000006 0.004408 10 H 0.001086 0.000372 -0.058581 0.000014 -0.000013 0.002714 7 8 9 10 1 C 0.469804 -0.066641 -0.001277 0.001086 2 N -0.091287 0.003803 0.000087 0.000372 3 N -0.094214 0.289084 -0.052855 -0.058581 4 H 0.005375 0.000026 -0.000032 0.000014 5 H 0.010702 -0.000111 0.000006 -0.000013 6 H 0.004674 -0.043041 0.004408 0.002714 7 S 15.977690 -0.009386 0.007821 0.024679 8 N -0.009386 6.737834 0.324921 0.320134 9 H 0.007821 0.324921 0.419566 -0.041633 10 H 0.024679 0.320134 -0.041633 0.420712 Mulliken atomic charges: 1 1 C 0.339077 2 N -0.723150 3 N -0.457717 4 H 0.331837 5 H 0.363685 6 H 0.339246 7 S -0.305859 8 N -0.556624 9 H 0.338988 10 H 0.330517 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.339077 2 N -0.027628 3 N -0.118471 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 S -0.305859 8 N 0.112881 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.121693 2 N -0.736534 3 N -0.536324 4 H 0.200794 5 H 0.236770 6 H 0.174352 7 S -0.594450 8 N -0.186884 9 H 0.160763 10 H 0.159820 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.121693 2 N -0.298970 3 N -0.361971 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 S -0.594450 8 N 0.133699 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 539.2047 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5922 Y= 3.9041 Z= 0.8131 Tot= 4.0316 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3025 YY= -31.9521 ZZ= -38.2347 XY= 5.0929 XZ= 0.3314 YZ= 1.0521 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.1394 YY= 4.2110 ZZ= -2.0716 XY= 5.0929 XZ= 0.3314 YZ= 1.0521 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 13.5962 YYY= 23.3396 ZZZ= 1.0808 XYY= -4.5403 XXY= 6.1759 XXZ= 4.5766 XZZ= -5.5808 YZZ= 0.5918 YYZ= 2.8141 XYZ= 3.4667 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -397.4580 YYYY= -241.5294 ZZZZ= -46.3850 XXXY= 32.2864 XXXZ= -7.4767 YYYX= 8.8132 YYYZ= 7.8949 ZZZX= -0.5095 ZZZY= 0.6572 XXYY= -90.5930 XXZZ= -67.1380 YYZZ= -57.1124 XXYZ= -0.1060 YYXZ= 6.1615 ZZXY= 4.5491 N-N= 2.264664392333D+02 E-N=-1.877908874831D+03 KE= 6.002667465945D+02 Exact polarizability: 54.635 -3.289 63.540 -0.455 0.117 26.777 Approx polarizability: 77.944 -12.632 108.874 -1.713 -0.153 39.044 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000069668 -0.000124830 0.000326252 2 7 -0.000070976 0.000288384 -0.000957895 3 7 0.000100142 -0.000200764 -0.000666654 4 1 0.000079018 -0.000072055 0.000557971 5 1 -0.000021962 -0.000022270 0.000566663 6 1 -0.000008199 0.000055345 0.000553374 7 16 -0.000014186 0.000005319 -0.000676826 8 7 -0.000089942 0.000070259 -0.000141452 9 1 -0.000187927 0.000130494 0.000134983 10 1 0.000283700 -0.000129882 0.000303583 ------------------------------------------------------------------- Cartesian Forces: Max 0.000957895 RMS 0.000333319 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 3 J= 2 Difference= 5.1813585507D-04 Isotropic polarizability= 48.33 Bohr**3. 1 2 3 1 0.546195D+02 2 -0.326205D+01 0.635770D+02 3 -0.493523D+00 0.821201D-01 0.267963D+02 Max difference between analytic and numerical dipole moments: I= 2 Difference= 8.4589216387D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 5 D= 1.2740589150D-03 Max difference in off-diagonal hyperpolarizabilities= 5.1905829454D-02 YYX Final packed hyperpolarizability: K= 1 block: 1 1 0.669744D+02 K= 2 block: 1 2 1 -0.175236D+02 2 -0.648923D+02 0.142643D+03 K= 3 block: 1 2 3 1 -0.100816D+02 2 0.142990D+02 0.184697D+02 3 -0.204258D+02 -0.185571D+02 0.103079D+02 Full mass-weighted force constant matrix: Low frequencies --- -17.7817 -6.9556 -0.0036 -0.0035 -0.0011 9.0587 Low frequencies --- 182.9716 201.4184 263.2492 Diagonal vibrational polarizability: 25.1803913 33.0930067 52.4005575 Diagonal vibrational hyperpolarizability: -35.4930184 14.6993688 19.7301034 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 -- 182.9710 201.4060 263.2491 Red. masses -- 4.0747 1.0508 5.2365 Frc consts -- 0.0804 0.0251 0.2138 IR Inten -- 4.7214 23.4469 14.6584 Raman Activ -- 0.7925 2.8835 2.1327 Depolar (P) -- 0.5668 0.5140 0.6082 Depolar (U) -- 0.7235 0.6790 0.7564 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 0.00 0.01 -0.02 -0.04 -0.13 0.01 2 7 -0.01 -0.02 -0.19 0.01 0.00 -0.02 -0.12 -0.06 -0.02 3 7 -0.01 0.01 0.37 0.01 -0.02 -0.01 -0.03 -0.04 0.01 4 1 0.03 0.08 -0.38 -0.01 0.04 -0.13 -0.17 -0.10 0.04 5 1 0.01 0.02 -0.26 0.00 0.01 0.07 -0.10 0.01 -0.02 6 1 0.03 0.01 0.31 -0.06 0.08 0.33 0.15 0.06 0.14 7 16 -0.01 0.00 0.02 0.00 0.00 0.02 0.24 -0.04 0.01 8 7 0.04 0.00 -0.24 -0.01 0.01 0.02 -0.29 0.26 -0.02 9 1 -0.36 -0.14 -0.33 0.44 -0.43 -0.20 -0.50 0.26 -0.02 10 1 0.37 0.11 -0.20 -0.34 0.33 -0.46 -0.54 0.19 -0.05 4 5 6 A A A Frequencies -- 380.2051 415.5506 462.2731 Red. masses -- 1.2675 2.3976 1.3050 Frc consts -- 0.1080 0.2439 0.1643 IR Inten -- 109.3809 11.2207 298.7775 Raman Activ -- 2.8580 1.7825 6.0671 Depolar (P) -- 0.6409 0.7396 0.6731 Depolar (U) -- 0.7812 0.8503 0.8046 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.02 0.10 -0.03 0.00 0.02 0.02 -0.02 2 7 -0.05 0.08 -0.07 -0.14 0.15 0.02 0.04 0.06 -0.06 3 7 0.03 0.00 0.03 0.11 -0.01 0.00 0.04 -0.09 -0.05 4 1 0.06 -0.27 0.87 -0.56 0.17 -0.38 0.06 -0.05 0.24 5 1 -0.04 -0.01 -0.21 -0.08 0.59 0.19 -0.02 -0.05 0.29 6 1 0.10 -0.05 -0.20 0.14 0.00 0.01 -0.09 0.16 0.81 7 16 -0.01 -0.02 0.02 -0.04 -0.11 -0.01 -0.02 0.01 0.01 8 7 0.02 0.02 -0.01 0.07 0.07 0.01 -0.02 -0.01 -0.02 9 1 0.09 -0.10 -0.07 0.00 0.10 0.02 -0.24 0.15 0.07 10 1 -0.05 0.09 -0.12 0.02 0.03 0.03 0.06 -0.15 0.17 7 8 9 A A A Frequencies -- 535.6055 616.0051 638.1152 Red. masses -- 1.1678 3.0956 9.0375 Frc consts -- 0.1974 0.6921 2.1682 IR Inten -- 99.0051 32.2740 27.7042 Raman Activ -- 3.4222 3.7124 2.0640 Depolar (P) -- 0.6429 0.4523 0.7355 Depolar (U) -- 0.7826 0.6229 0.8476 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.05 0.17 0.02 0.12 -0.10 -0.03 0.73 2 7 0.03 -0.01 -0.07 0.15 0.12 -0.03 -0.09 -0.04 -0.24 3 7 -0.02 0.03 0.05 0.05 -0.18 0.02 -0.01 0.05 -0.23 4 1 -0.18 -0.13 0.06 0.10 0.14 -0.12 0.09 -0.07 0.04 5 1 -0.11 -0.08 0.91 0.16 0.19 0.03 -0.18 -0.19 0.31 6 1 0.02 -0.06 -0.27 0.13 -0.35 -0.56 0.11 0.15 0.00 7 16 0.01 0.01 0.00 -0.05 0.04 -0.02 0.02 -0.01 -0.09 8 7 0.00 0.00 0.01 -0.20 -0.05 0.00 0.12 0.04 0.01 9 1 0.04 -0.03 0.00 -0.24 -0.11 -0.04 0.29 0.03 0.02 10 1 0.01 0.02 -0.01 -0.45 -0.06 -0.11 0.05 0.07 -0.05 10 11 12 A A A Frequencies -- 727.6136 993.9151 1085.3438 Red. masses -- 6.9501 1.8882 1.5310 Frc consts -- 2.1679 1.0990 1.0626 IR Inten -- 12.2442 119.4064 10.9086 Raman Activ -- 18.0539 3.2055 1.0009 Depolar (P) -- 0.1177 0.6764 0.7499 Depolar (U) -- 0.2106 0.8070 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.23 0.03 -0.08 0.07 -0.03 0.05 -0.04 0.02 2 7 0.17 0.26 -0.03 -0.02 0.06 0.01 0.09 -0.04 -0.01 3 7 -0.22 0.22 0.00 -0.05 -0.11 0.01 -0.13 0.05 -0.02 4 1 0.42 0.33 0.02 0.36 0.24 -0.09 -0.38 -0.27 0.12 5 1 0.11 -0.01 0.11 -0.11 -0.39 0.09 0.21 0.52 -0.09 6 1 -0.44 0.15 0.00 -0.05 -0.16 -0.15 -0.28 0.05 0.10 7 16 0.10 -0.26 0.00 0.01 -0.03 0.00 0.00 0.01 0.00 8 7 -0.16 -0.11 -0.01 0.18 0.06 0.03 0.08 -0.02 0.02 9 1 0.18 -0.13 0.00 -0.49 0.11 -0.01 -0.42 0.04 0.01 10 1 0.23 -0.03 0.07 -0.45 0.08 -0.23 -0.32 0.04 -0.18 13 14 15 A A A Frequencies -- 1264.3982 1336.8545 1382.6704 Red. masses -- 2.6919 2.4868 1.1598 Frc consts -- 2.5356 2.6185 1.3064 IR Inten -- 39.8110 129.5183 7.2533 Raman Activ -- 4.0740 3.5547 5.2857 Depolar (P) -- 0.5271 0.7264 0.7234 Depolar (U) -- 0.6903 0.8415 0.8395 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.10 0.01 0.10 0.28 0.02 -0.01 0.04 0.01 2 7 -0.12 -0.06 0.00 -0.05 -0.13 -0.01 0.01 -0.02 0.00 3 7 0.16 0.19 0.00 0.01 -0.09 0.00 -0.01 -0.01 0.05 4 1 0.02 -0.01 -0.01 -0.37 -0.30 0.10 -0.06 -0.05 0.03 5 1 -0.19 -0.36 0.05 -0.05 -0.12 -0.03 0.02 0.05 -0.02 6 1 -0.02 0.16 0.05 -0.63 -0.33 -0.09 0.00 -0.01 0.04 7 16 0.00 -0.01 0.00 0.01 -0.02 0.00 0.00 -0.01 0.00 8 7 -0.04 -0.17 0.01 -0.01 0.09 0.00 0.02 0.00 -0.08 9 1 -0.52 0.02 0.05 0.07 -0.13 -0.09 0.54 0.46 0.19 10 1 -0.57 -0.10 -0.25 0.24 0.06 0.12 -0.53 -0.39 0.07 16 17 18 A A A Frequencies -- 1436.7252 1530.6915 1664.8796 Red. masses -- 2.8028 1.6538 1.1903 Frc consts -- 3.4088 2.2830 1.9439 IR Inten -- 214.1330 96.1934 124.9433 Raman Activ -- 0.6655 3.6427 5.2529 Depolar (P) -- 0.4660 0.7190 0.4937 Depolar (U) -- 0.6357 0.8365 0.6610 Atom AN X Y Z X Y Z X Y Z 1 6 0.30 -0.17 0.00 0.13 0.10 -0.01 0.02 0.04 -0.01 2 7 -0.09 0.04 0.00 -0.03 -0.04 0.00 -0.07 -0.08 -0.01 3 7 -0.14 0.04 0.00 -0.15 -0.04 -0.01 0.00 -0.01 0.00 4 1 0.34 0.21 -0.06 -0.09 -0.06 0.00 0.68 0.15 0.10 5 1 -0.19 -0.45 0.07 -0.05 -0.13 0.00 0.05 0.66 0.22 6 1 -0.59 -0.08 0.08 0.88 0.33 0.06 0.01 -0.01 -0.01 7 16 -0.01 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 8 7 0.01 0.05 -0.02 0.01 -0.02 0.01 0.00 0.01 0.00 9 1 0.21 0.08 0.02 0.01 0.05 0.04 -0.01 -0.04 -0.02 10 1 0.03 -0.07 0.10 0.09 0.09 -0.05 -0.01 -0.03 0.03 19 20 21 A A A Frequencies -- 1744.5519 3420.3162 3502.9983 Red. masses -- 1.0601 1.0503 1.0909 Frc consts -- 1.9009 7.2393 7.8871 IR Inten -- 34.7767 5.7797 1.8173 Raman Activ -- 7.7966 81.4617 49.5908 Depolar (P) -- 0.6516 0.0429 0.5544 Depolar (U) -- 0.7891 0.0822 0.7133 Atom AN X Y Z X Y Z X Y Z 1 6 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 7 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.04 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 5 1 0.00 -0.04 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 6 1 0.12 0.07 0.01 -0.01 0.04 -0.01 0.00 -0.02 0.01 7 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.02 0.05 0.00 -0.01 0.05 0.01 -0.01 0.00 0.08 9 1 -0.06 -0.59 -0.32 -0.05 -0.21 0.46 0.03 0.40 -0.76 10 1 -0.24 -0.52 0.42 0.24 -0.57 -0.60 0.16 -0.35 -0.32 22 23 24 A A A Frequencies -- 3548.2076 3579.2058 3681.4367 Red. masses -- 1.0501 1.0768 1.0980 Frc consts -- 7.7894 8.1272 8.7674 IR Inten -- 25.5163 30.5331 43.7296 Raman Activ -- 179.1902 140.4665 59.9264 Depolar (P) -- 0.2218 0.2627 0.7475 Depolar (U) -- 0.3631 0.4161 0.8555 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 7 -0.02 -0.05 -0.03 0.00 0.00 0.00 -0.07 0.04 0.01 3 7 0.00 0.00 0.00 0.02 -0.07 0.02 0.00 0.00 0.00 4 1 -0.28 0.76 0.31 -0.02 0.06 0.02 0.15 -0.42 -0.18 5 1 0.48 -0.10 0.05 0.03 0.00 0.00 0.85 -0.16 0.11 6 1 0.02 -0.06 0.02 -0.29 0.90 -0.30 0.00 0.01 0.00 7 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 -0.01 0.01 0.02 -0.04 0.00 0.00 0.00 10 1 0.00 -0.01 -0.01 0.00 0.02 0.02 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 7 and mass 14.00307 Atom 3 has atomic number 7 and mass 14.00307 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 16 and mass 31.97207 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 91.02042 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 347.51755 478.93841 815.33812 X 0.98821 0.15312 0.00174 Y -0.15312 0.98819 0.00498 Z -0.00095 -0.00518 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24924 0.18085 0.10623 Rotational constants (GHZ): 5.19324 3.76821 2.21349 Zero-point vibrational energy 206925.2 (Joules/Mol) 49.45631 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 263.25 289.78 378.76 547.03 597.88 (Kelvin) 665.11 770.62 886.29 918.10 1046.87 1430.02 1561.57 1819.18 1923.43 1989.35 2067.12 2202.32 2395.39 2510.02 4921.07 5040.03 5105.07 5149.67 5296.76 Zero-point correction= 0.078814 (Hartree/Particle) Thermal correction to Energy= 0.084840 Thermal correction to Enthalpy= 0.085784 Thermal correction to Gibbs Free Energy= 0.049416 Sum of electronic and zero-point Energies= -603.454150 Sum of electronic and thermal Energies= -603.448124 Sum of electronic and thermal Enthalpies= -603.447179 Sum of electronic and thermal Free Energies= -603.483548 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 53.238 20.904 76.543 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.438 Rotational 0.889 2.981 26.409 Vibrational 51.461 14.942 10.697 Vibration 1 0.630 1.863 2.298 Vibration 2 0.638 1.838 2.120 Vibration 3 0.670 1.740 1.640 Vibration 4 0.750 1.512 1.038 Vibration 5 0.779 1.436 0.907 Vibration 6 0.820 1.334 0.760 Vibration 7 0.891 1.171 0.575 Vibration 8 0.976 0.998 0.423 Q Log10(Q) Ln(Q) Total Bot 0.186295D-22 -22.729799 -52.337297 Total V=0 0.332570D+14 13.521883 31.135285 Vib (Bot) 0.413898D-35 -35.383106 -81.472613 Vib (Bot) 1 0.109659D+01 0.040042 0.092201 Vib (Bot) 2 0.989483D+00 -0.004592 -0.010573 Vib (Bot) 3 0.736640D+00 -0.132745 -0.305656 Vib (Bot) 4 0.475479D+00 -0.322868 -0.743432 Vib (Bot) 5 0.423979D+00 -0.372656 -0.858072 Vib (Bot) 6 0.367246D+00 -0.435043 -1.001723 Vib (Bot) 7 0.297033D+00 -0.527195 -1.213911 Vib (Bot) 8 0.238402D+00 -0.622690 -1.433797 Vib (V=0) 0.738883D+01 0.868576 1.999970 Vib (V=0) 1 0.170520D+01 0.231775 0.533681 Vib (V=0) 2 0.160864D+01 0.206458 0.475387 Vib (V=0) 3 0.139030D+01 0.143109 0.329521 Vib (V=0) 4 0.118999D+01 0.075542 0.173941 Vib (V=0) 5 0.115556D+01 0.062792 0.144585 Vib (V=0) 6 0.112038D+01 0.049365 0.113667 Vib (V=0) 7 0.108157D+01 0.034056 0.078418 Vib (V=0) 8 0.105393D+01 0.022811 0.052524 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.341321D+08 7.533163 17.345750 Rotational 0.131869D+06 5.120143 11.789566 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006877 -0.000085470 -0.000022004 2 7 -0.000032223 0.000051840 0.000027624 3 7 0.000006792 0.000039631 -0.000007796 4 1 0.000015775 0.000004381 -0.000005367 5 1 0.000008102 -0.000002763 -0.000007362 6 1 -0.000020764 0.000005818 0.000004419 7 16 0.000022522 0.000002155 0.000024210 8 7 -0.000000565 -0.000006746 -0.000028011 9 1 0.000003635 0.000007086 -0.000000317 10 1 0.000003604 -0.000015932 0.000014603 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085470 RMS 0.000024072 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000007( 1) -0.000085( 11) -0.000022( 21) 2 N -0.000032( 2) 0.000052( 12) 0.000028( 22) 3 N 0.000007( 3) 0.000040( 13) -0.000008( 23) 4 H 0.000016( 4) 0.000004( 14) -0.000005( 24) 5 H 0.000008( 5) -0.000003( 15) -0.000007( 25) 6 H -0.000021( 6) 0.000006( 16) 0.000004( 26) 7 S 0.000023( 7) 0.000002( 17) 0.000024( 27) 8 N -0.000001( 8) -0.000007( 18) -0.000028( 28) 9 H 0.000004( 9) 0.000007( 19) 0.000000( 29) 10 H 0.000004( 10) -0.000016( 20) 0.000015( 30) ------------------------------------------------------------------------ Internal Forces: Max 0.000085470 RMS 0.000024072 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 --- 0.00185 0.00440 0.00831 0.01426 0.01489 Eigenvalues --- 0.02477 0.02818 0.06104 0.08239 0.12355 Eigenvalues --- 0.13602 0.14498 0.17283 0.20334 0.22535 Eigenvalues --- 0.30272 0.49014 0.68070 0.71567 0.90950 Eigenvalues --- 0.95473 1.10940 1.12432 1.18946 Angle between quadratic step and forces= 78.96 degrees. Linear search not attempted -- first point. TrRot= 0.000060 -0.000082 -0.000654 1.055055 -0.000393 -1.055006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.91575 -0.00001 0.00000 -0.00008 -0.00003 0.91572 Y1 0.04179 -0.00009 0.00000 -0.00015 -0.00020 0.04159 Z1 0.04735 -0.00002 0.00000 0.00011 -0.00036 0.04699 X2 3.49922 -0.00003 0.00000 -0.00020 -0.00015 3.49908 Y2 0.21478 0.00005 0.00000 0.00022 0.00031 0.21510 Z2 -0.00706 0.00003 0.00000 0.00080 0.00090 -0.00617 X3 -0.28577 0.00001 0.00000 -0.00001 -0.00006 -0.28583 Y3 2.32547 0.00004 0.00000 0.00012 0.00003 2.32550 Z3 0.00102 -0.00001 0.00000 0.00063 0.00072 0.00174 X4 4.33819 0.00002 0.00000 0.00004 -0.00012 4.33807 Y4 1.79304 0.00000 0.00000 -0.00004 -0.00014 1.79290 Z4 0.68275 -0.00001 0.00000 0.00105 0.00184 0.68460 X5 4.42002 0.00001 0.00000 0.00031 0.00037 4.42039 Y5 -1.42006 0.00000 0.00000 0.00003 0.00005 -1.42001 Z5 0.34606 -0.00001 0.00000 -0.00141 -0.00169 0.34437 X6 0.68730 -0.00002 0.00000 -0.00012 -0.00013 0.68717 Y6 3.85172 0.00001 0.00000 -0.00048 -0.00031 3.85141 Z6 -0.62081 0.00000 0.00000 -0.00102 -0.00023 -0.62104 X7 -0.61363 0.00002 0.00000 0.00016 0.00033 -0.61330 Y7 -2.73354 0.00000 0.00000 -0.00024 -0.00038 -2.73393 Z7 0.10075 0.00002 0.00000 -0.00116 -0.00286 0.09789 X8 -2.91431 0.00000 0.00000 0.00005 0.00004 -2.91427 Y8 2.59203 -0.00001 0.00000 -0.00021 -0.00033 2.59170 Z8 -0.30006 -0.00003 0.00000 -0.00098 -0.00131 -0.30137 X9 -3.72686 0.00000 0.00000 -0.00051 -0.00082 -3.72768 Y9 2.10961 0.00001 0.00000 0.00624 0.00550 2.11511 Z9 1.38148 0.00000 0.00000 0.00061 -0.00005 1.38144 X10 -3.48906 0.00000 0.00000 0.00027 0.00057 -3.48849 Y10 1.22557 -0.00002 0.00000 -0.00479 -0.00451 1.22106 Z10 -1.54291 0.00001 0.00000 0.00395 0.00304 -1.53987 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.005499 0.001800 NO RMS Displacement 0.001626 0.001200 NO Predicted change in Energy=-8.300266D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C1H5N3S1|PCUSER|17-Dec-2010|0||# B3L YP/6-31G* POP=FULL GFPRINT FREQ=RAMAN||Thiosemicarbazide||0,1|C,0.4845 930589,0.0221157589,0.0250564797|N,1.8517086459,0.1136587628,-0.003738 2965|N,-0.1512227552,1.2305873403,0.0005411891|H,2.2956705047,0.948835 2903,0.3612974288|H,2.3389735175,-0.7514613501,0.1831289234|H,0.363704 0807,2.0382416019,-0.3285181222|S,-0.3247186886,-1.4465284577,0.053314 5743|N,-1.5421866225,1.3716455468,-0.1587827204|H,-1.9721713113,1.1163 588533,0.7310500147|H,-1.846331005,0.648544825,-0.8164715169||Version= x86-Win32-G03RevB.04|State=1-A|HF=-603.5329639|RMSD=7.848e-009|RMSF=2. 407e-005|Dipole=0.9946278,1.1954313,0.2583268|DipoleDeriv=1.4517006,0. 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Job cpu time: 0 days 0 hours 31 minutes 5.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Fri Dec 17 14:00:15 2010.