Entering Gaussian System, Link 0=g03 Input=a0002.gjf Output=a0002.log Initial command: l1.exe .\gxx.inp a0002.log /scrdir=.\ Entering Link 1 = l1.exe PID= 2072. 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 26-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; ---------------- N-Methylthiourea ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.07099 -0.48876 0.01768 N 0.19506 -1.8543 0.14537 H 1.13465 -2.19738 -0.00047 S 1.40994 0.51935 -0.05913 H -0.53383 -2.44238 -0.24405 N -1.21517 -0.05059 -0.01225 H -1.92783 -0.70074 0.29515 C -1.58062 1.35769 -0.01303 H -2.66084 1.42865 -0.16612 H -1.30906 1.85149 0.92783 H -1.06356 1.87147 -0.826 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 0.070991 -0.488763 0.017679 2 7 0 0.195061 -1.854296 0.145368 3 1 0 1.134649 -2.197375 -0.000474 4 16 0 1.409938 0.519346 -0.059129 5 1 0 -0.533831 -2.442378 -0.244051 6 7 0 -1.215167 -0.050593 -0.012248 7 1 0 -1.927832 -0.700742 0.295147 8 6 0 -1.580624 1.357694 -0.013029 9 1 0 -2.660839 1.428652 -0.166120 10 1 0 -1.309061 1.851486 0.927825 11 1 0 -1.063556 1.871465 -0.826002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.377090 0.000000 3 H 2.012723 1.010841 0.000000 4 S 1.677785 2.674308 2.731263 0.000000 5 H 2.061776 1.014283 1.703872 3.547427 0.000000 6 N 1.359077 2.294979 3.182836 2.686671 2.497716 7 H 2.029093 2.420701 3.421417 3.571391 2.295053 8 C 2.477536 3.673558 4.473409 3.106190 3.948379 9 H 3.342628 4.362446 5.251784 4.172470 4.417591 10 H 2.865253 4.075223 4.819412 3.184593 4.517913 11 H 2.751304 4.050800 4.697772 2.921385 4.385034 6 7 8 9 10 6 N 0.000000 7 H 1.012461 0.000000 8 C 1.454934 2.110139 0.000000 9 H 2.074080 2.298779 1.093314 0.000000 10 H 2.123784 2.701301 1.096714 1.789639 0.000000 11 H 2.092723 2.936018 1.091900 1.784052 1.771040 11 11 H 0.000000 Stoichiometry C2H6N2S Framework group C1[X(C2H6N2S)] Deg. of freedom 27 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 -0.317635 0.378614 -0.001074 2 7 0 -1.142025 1.479237 0.072335 3 1 0 -2.121301 1.269547 -0.064956 4 16 0 -0.925419 -1.185214 -0.003214 5 1 0 -0.831217 2.343083 -0.358872 6 7 0 1.006626 0.681270 -0.043754 7 1 0 1.269961 1.622960 0.218834 8 6 0 2.058583 -0.322617 0.005546 9 1 0 3.014640 0.177668 -0.170536 10 1 0 2.086208 -0.839297 0.972531 11 1 0 1.890515 -1.070074 -0.772470 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1732994 3.6560931 2.1764587 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -0.600244066141 0.715476896713 -0.002029246563 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 -0.600244066141 0.715476896713 -0.002029246563 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 -0.600244066141 0.715476896713 -0.002029246563 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -0.600244066141 0.715476896713 -0.002029246563 0.8000000000D+00 0.1000000000D+01 Atom N2 Shell 5 S 6 bf 16 - 16 -2.158114562016 2.795353101831 0.136692675273 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 -2.158114562016 2.795353101831 0.136692675273 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 -2.158114562016 2.795353101831 0.136692675273 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N2 Shell 8 D 1 bf 25 - 30 -2.158114562016 2.795353101831 0.136692675273 0.8000000000D+00 0.1000000000D+01 Atom H3 Shell 9 S 3 bf 31 - 31 -4.008677703103 2.399096979235 -0.122749929149 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 10 S 1 bf 32 - 32 -4.008677703103 2.399096979235 -0.122749929149 0.1612777588D+00 0.1000000000D+01 Atom S4 Shell 11 S 6 bf 33 - 33 -1.748787880725 -2.239729288507 -0.006073506986 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 S4 Shell 12 SP 6 bf 34 - 37 -1.748787880725 -2.239729288507 -0.006073506986 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 S4 Shell 13 SP 3 bf 38 - 41 -1.748787880725 -2.239729288507 -0.006073506986 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 S4 Shell 14 SP 1 bf 42 - 45 -1.748787880725 -2.239729288507 -0.006073506986 0.1171670000D+00 0.1000000000D+01 0.1000000000D+01 Atom S4 Shell 15 D 1 bf 46 - 51 -1.748787880725 -2.239729288507 -0.006073506986 0.6500000000D+00 0.1000000000D+01 Atom H5 Shell 16 S 3 bf 52 - 52 -1.570772022784 4.427784407911 -0.678169897911 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 17 S 1 bf 53 - 53 -1.570772022784 4.427784407911 -0.678169897911 0.1612777588D+00 0.1000000000D+01 Atom N6 Shell 18 S 6 bf 54 - 54 1.902247907853 1.287413866489 -0.082683772523 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 N6 Shell 19 SP 3 bf 55 - 58 1.902247907853 1.287413866489 -0.082683772523 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 N6 Shell 20 SP 1 bf 59 - 62 1.902247907853 1.287413866489 -0.082683772523 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N6 Shell 21 D 1 bf 63 - 68 1.902247907853 1.287413866489 -0.082683772523 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 22 S 3 bf 69 - 69 2.399878281160 3.066949496410 0.413536768125 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 23 S 1 bf 70 - 70 2.399878281160 3.066949496410 0.413536768125 0.1612777588D+00 0.1000000000D+01 Atom C8 Shell 24 S 6 bf 71 - 71 3.890158025056 -0.609657986751 0.010479607751 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 C8 Shell 25 SP 3 bf 72 - 75 3.890158025056 -0.609657986751 0.010479607751 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 C8 Shell 26 SP 1 bf 76 - 79 3.890158025056 -0.609657986751 0.010479607751 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C8 Shell 27 D 1 bf 80 - 85 3.890158025056 -0.609657986751 0.010479607751 0.8000000000D+00 0.1000000000D+01 Atom H9 Shell 28 S 3 bf 86 - 86 5.696844630555 0.335743549048 -0.322266321357 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 5.696844630555 0.335743549048 -0.322266321357 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 30 S 3 bf 88 - 88 3.942360902306 -1.586041722135 1.837817663851 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 3.942360902306 -1.586041722135 1.837817663851 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 32 S 3 bf 90 - 90 3.572554829117 -2.022146332373 -1.459756658164 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 33 S 1 bf 91 - 91 3.572554829117 -2.022146332373 -1.459756658164 0.1612777588D+00 0.1000000000D+01 There are 91 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. 91 basis functions, 188 primitive gaussians, 91 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 224.7242472979 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 91 RedAO= T NBF= 91 NBsUse= 91 1.00D-06 NBFU= 91 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -587.524952624 A.U. after 14 cycles Convg = 0.5846D-08 -V/T = 2.0054 S**2 = 0.0000 Range of M.O.s used for correlation: 1 91 NBasis= 91 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 91 NOA= 24 NOB= 24 NVA= 67 NVB= 67 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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= 36 IRICut= 36 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 36 degrees of freedom in the 1st order CPHF. 33 vectors were produced by pass 0. AX will form 33 AO Fock derivatives at one time. 33 vectors were produced by pass 1. 33 vectors were produced by pass 2. 33 vectors were produced by pass 3. 33 vectors were produced by pass 4. 17 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.02D-15 Conv= 1.00D-12. Inverted reduced A of dimension 185 with in-core refinement. Isotropic polarizability for W= 0.000000 52.28 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -88.81297 -14.37765 -14.36480 -10.29998 -10.22312 Alpha occ. eigenvalues -- -7.87559 -5.84111 -5.83514 -5.83158 -0.98467 Alpha occ. eigenvalues -- -0.90115 -0.73255 -0.70281 -0.58488 -0.55574 Alpha occ. eigenvalues -- -0.52816 -0.45863 -0.44764 -0.40949 -0.38035 Alpha occ. eigenvalues -- -0.35804 -0.26746 -0.21585 -0.20123 Alpha virt. eigenvalues -- -0.00086 0.05224 0.09133 0.10064 0.12775 Alpha virt. eigenvalues -- 0.14860 0.16498 0.17594 0.19843 0.27217 Alpha virt. eigenvalues -- 0.29701 0.34560 0.41655 0.43537 0.45226 Alpha virt. eigenvalues -- 0.51777 0.54492 0.55666 0.57995 0.60218 Alpha virt. eigenvalues -- 0.67088 0.71452 0.72035 0.75562 0.78121 Alpha virt. eigenvalues -- 0.82534 0.83907 0.85137 0.86549 0.87928 Alpha virt. eigenvalues -- 0.89409 0.91447 0.92696 0.95756 0.97380 Alpha virt. eigenvalues -- 1.00429 1.06436 1.10032 1.16872 1.23209 Alpha virt. eigenvalues -- 1.37159 1.39440 1.46477 1.50899 1.60908 Alpha virt. eigenvalues -- 1.75724 1.85449 1.88560 1.96702 2.02371 Alpha virt. eigenvalues -- 2.11713 2.13255 2.19761 2.21057 2.28745 Alpha virt. eigenvalues -- 2.38202 2.42296 2.44978 2.52363 2.63226 Alpha virt. eigenvalues -- 2.79871 2.94019 3.77118 3.88182 3.99410 Alpha virt. eigenvalues -- 4.20027 4.32834 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -88.81297 -14.37765 -14.36480 -10.29998 -10.22312 1 1 C 1S 0.00003 0.00004 0.00003 0.99291 0.00001 2 2S 0.00021 0.00022 0.00022 0.04804 -0.00016 3 2PX -0.00003 0.00031 -0.00016 0.00026 -0.00003 4 2PY -0.00001 0.00009 0.00025 0.00052 0.00015 5 2PZ 0.00000 -0.00002 0.00003 0.00003 -0.00001 6 3S -0.00073 -0.00049 -0.00047 -0.01034 -0.00048 7 3PX -0.00028 -0.00026 0.00014 0.00075 0.00164 8 3PY -0.00075 0.00002 -0.00018 0.00186 -0.00189 9 3PZ 0.00000 0.00008 -0.00011 -0.00004 -0.00012 10 4XX 0.00002 0.00009 0.00004 -0.00856 0.00010 11 4YY -0.00013 0.00004 0.00006 -0.00880 -0.00005 12 4ZZ 0.00003 -0.00002 -0.00002 -0.00941 -0.00007 13 4XY 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H 1S 0.00093 0.00008 0.00136 0.20714 70 2S 0.00014 0.00001 0.00015 0.06973 0.07831 71 8 C 1S -0.00012 0.00000 0.00000 0.00000 0.00010 72 2S 0.00157 0.00001 0.00001 -0.00024 -0.00178 73 2PX 0.00060 0.00002 0.00002 -0.00015 -0.00089 74 2PY 0.00008 0.00002 0.00002 -0.00086 -0.00701 75 2PZ 0.00000 0.00090 0.00078 -0.00001 -0.00008 76 3S 0.00073 0.00000 0.00001 -0.00271 -0.00366 77 3PX 0.00001 0.00000 0.00000 -0.00039 0.00008 78 3PY 0.00000 0.00000 0.00000 -0.00541 -0.01110 79 3PZ 0.00000 0.00054 0.00041 -0.00006 -0.00013 80 4XX -0.00001 0.00000 0.00000 -0.00003 -0.00048 81 4YY -0.00001 0.00000 0.00000 0.00012 0.00044 82 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00023 83 4XY 0.00003 0.00000 0.00000 0.00000 -0.00011 84 4XZ 0.00000 -0.00003 -0.00001 0.00000 0.00000 85 4YZ 0.00000 -0.00010 -0.00005 0.00001 0.00003 86 9 H 1S 0.00001 0.00000 0.00000 -0.00003 -0.00089 87 2S -0.00004 0.00001 0.00000 -0.00083 -0.00241 88 10 H 1S 0.00003 0.00004 0.00004 0.00000 0.00022 89 2S 0.00002 0.00013 0.00014 0.00016 0.00104 90 11 H 1S 0.00003 0.00002 0.00004 0.00000 0.00038 91 2S 0.00001 0.00006 0.00016 0.00042 0.00306 71 72 73 74 75 71 8 C 1S 2.04950 72 2S -0.01214 0.30968 73 2PX 0.00000 0.00000 0.37085 74 2PY 0.00000 0.00000 0.00000 0.38804 75 2PZ 0.00000 0.00000 0.00000 0.00000 0.43287 76 3S -0.03001 0.21288 0.00000 0.00000 0.00000 77 3PX 0.00000 0.00000 0.07772 0.00000 0.00000 78 3PY 0.00000 0.00000 0.00000 0.08989 0.00000 79 3PZ 0.00000 0.00000 0.00000 0.00000 0.11740 80 4XX -0.00135 -0.00199 0.00000 0.00000 0.00000 81 4YY -0.00140 -0.00112 0.00000 0.00000 0.00000 82 4ZZ -0.00148 0.00022 0.00000 0.00000 0.00000 83 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 84 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 9 H 1S -0.00175 0.02849 0.07518 0.02235 0.00263 87 2S -0.00069 0.01065 0.04544 0.01558 0.00173 88 10 H 1S -0.00177 0.02933 -0.00003 0.02052 0.07763 89 2S -0.00078 0.01262 -0.00005 0.01098 0.04526 90 11 H 1S -0.00183 0.03033 0.00283 0.04553 0.05147 91 2S -0.00088 0.01421 0.00164 0.02231 0.02801 76 77 78 79 80 76 3S 0.24794 77 3PX 0.00000 0.05766 78 3PY 0.00000 0.00000 0.06779 79 3PZ 0.00000 0.00000 0.00000 0.09971 80 4XX -0.00233 0.00000 0.00000 0.00000 0.00155 81 4YY -0.00109 0.00000 0.00000 0.00000 -0.00003 82 4ZZ 0.00297 0.00000 0.00000 0.00000 -0.00032 83 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 84 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 9 H 1S 0.03447 0.04286 0.01464 0.00125 0.00373 87 2S 0.00984 0.03650 0.01615 0.00122 0.00411 88 10 H 1S 0.04183 0.00003 0.01146 0.05104 -0.00101 89 2S 0.02543 -0.00009 0.00926 0.04605 -0.00246 90 11 H 1S 0.04255 0.00139 0.02900 0.03572 -0.00095 91 2S 0.02381 0.00163 0.02164 0.02997 -0.00179 81 82 83 84 85 81 4YY 0.00069 82 4ZZ -0.00001 0.00149 83 4XY 0.00000 0.00000 0.00203 84 4XZ 0.00000 0.00000 0.00000 0.00057 85 4YZ 0.00000 0.00000 0.00000 0.00000 0.00195 86 9 H 1S -0.00058 -0.00091 0.00319 0.00037 0.00006 87 2S -0.00100 -0.00258 0.00062 0.00008 0.00001 88 10 H 1S -0.00062 0.00439 0.00000 0.00003 0.00294 89 2S -0.00080 0.00380 0.00000 0.00001 0.00071 90 11 H 1S 0.00062 0.00149 0.00025 0.00010 0.00414 91 2S 0.00085 0.00111 0.00004 0.00000 0.00085 86 87 88 89 90 86 9 H 1S 0.21504 87 2S 0.10860 0.14529 88 10 H 1S -0.00047 -0.00762 0.21260 89 2S -0.00657 -0.01917 0.10148 0.13078 90 11 H 1S -0.00039 -0.00666 -0.00046 -0.00713 0.21078 91 2S -0.00462 -0.01306 -0.00682 -0.02113 0.09212 91 91 2S 0.10841 Gross orbital populations: 1 1 1 C 1S 1.99180 2 2S 0.73488 3 2PX 0.69812 4 2PY 0.74777 5 2PZ 0.51502 6 3S 0.37334 7 3PX 0.11549 8 3PY 0.08926 9 3PZ 0.34383 10 4XX 0.00930 11 4YY 0.01161 12 4ZZ -0.02752 13 4XY 0.02654 14 4XZ 0.01659 15 4YZ 0.01436 16 2 N 1S 1.99159 17 2S 0.77383 18 2PX 0.79909 19 2PY 0.78948 20 2PZ 0.97274 21 3S 0.83913 22 3PX 0.42633 23 3PY 0.38169 24 3PZ 0.72434 25 4XX 0.01904 26 4YY 0.01103 27 4ZZ -0.02155 28 4XY 0.00626 29 4XZ 0.00316 30 4YZ 0.00685 31 3 H 1S 0.49680 32 2S 0.14506 33 4 S 1S 1.99863 34 2S 1.98836 35 2PX 1.99057 36 2PY 1.98735 37 2PZ 1.98999 38 3S 1.40024 39 3PX 1.13584 40 3PY 0.85285 41 3PZ 1.01460 42 4S 0.56858 43 4PX 0.59773 44 4PY 0.20746 45 4PZ 0.57689 46 5XX -0.01993 47 5YY 0.01048 48 5ZZ -0.01789 49 5XY 0.01348 50 5XZ 0.00132 51 5YZ 0.00794 52 5 H 1S 0.50532 53 2S 0.17241 54 6 N 1S 1.99153 55 2S 0.76755 56 2PX 0.78734 57 2PY 0.79318 58 2PZ 0.98115 59 3S 0.81066 60 3PX 0.32750 61 3PY 0.39359 62 3PZ 0.68275 63 4XX 0.00797 64 4YY 0.01614 65 4ZZ -0.02327 66 4XY 0.00828 67 4XZ 0.00572 68 4YZ 0.00386 69 7 H 1S 0.50799 70 2S 0.16580 71 8 C 1S 1.99177 72 2S 0.68593 73 2PX 0.66588 74 2PY 0.69210 75 2PZ 0.75341 76 3S 0.58325 77 3PX 0.24414 78 3PY 0.26349 79 3PZ 0.36997 80 4XX 0.00285 81 4YY 0.00054 82 4ZZ 0.00551 83 4XY 0.01459 84 4XZ 0.00418 85 4YZ 0.01433 86 9 H 1S 0.53090 87 2S 0.32137 88 10 H 1S 0.52553 89 2S 0.29505 90 11 H 1S 0.52279 91 2S 0.27717 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.645326 0.323590 -0.022219 0.482028 -0.018997 0.318005 2 N 0.323590 6.979364 0.310261 -0.097825 0.285930 -0.082329 3 H -0.022219 0.310261 0.358906 0.012602 -0.022806 0.005546 4 S 0.482028 -0.097825 0.012602 15.982679 0.005489 -0.097885 5 H -0.018997 0.285930 -0.022806 0.005489 0.424880 0.001346 6 N 0.318005 -0.082329 0.005546 -0.097885 0.001346 6.923086 7 H -0.024552 -0.000250 -0.000274 0.004559 0.002074 0.300318 8 C -0.042018 0.004170 -0.000165 -0.001635 -0.000126 0.302473 9 H 0.006587 -0.000082 0.000001 0.001721 -0.000049 -0.034358 10 H -0.003166 0.000028 -0.000002 0.004897 0.000017 -0.045304 11 H -0.004174 0.000163 0.000007 0.007863 -0.000025 -0.036953 7 8 9 10 11 1 C -0.024552 -0.042018 0.006587 -0.003166 -0.004174 2 N -0.000250 0.004170 -0.000082 0.000028 0.000163 3 H -0.000274 -0.000165 0.000001 -0.000002 0.000007 4 S 0.004559 -0.001635 0.001721 0.004897 0.007863 5 H 0.002074 -0.000126 -0.000049 0.000017 -0.000025 6 N 0.300318 0.302473 -0.034358 -0.045304 -0.036953 7 H 0.424907 -0.034098 -0.004163 0.001419 0.003856 8 C -0.034098 4.927954 0.363633 0.385703 0.386050 9 H -0.004163 0.363633 0.577530 -0.033828 -0.024725 10 H 0.001419 0.385703 -0.033828 0.546339 -0.035529 11 H 0.003856 0.386050 -0.024725 -0.035529 0.503424 Mulliken atomic charges: 1 1 C 0.339589 2 N -0.723022 3 H 0.358142 4 S -0.304494 5 H 0.322267 6 N -0.553946 7 H 0.326203 8 C -0.291940 9 H 0.147732 10 H 0.179425 11 H 0.200044 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.339589 2 N -0.042613 3 H 0.000000 4 S -0.304494 5 H 0.000000 6 N -0.227743 7 H 0.000000 8 C 0.235261 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.170856 2 N -0.727549 3 H 0.229872 4 S -0.606999 5 H 0.186501 6 N -0.727938 7 H 0.152603 8 C 0.347287 9 H -0.014658 10 H -0.030284 11 H 0.020309 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.170856 2 N -0.311176 3 H 0.000000 4 S -0.606999 5 H 0.000000 6 N -0.575335 7 H 0.000000 8 C 0.322654 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 564.7144 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2873 Y= 4.5915 Z= -0.5051 Tot= 5.1545 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.1911 YY= -34.3856 ZZ= -40.0885 XY= -3.0560 XZ= 1.5158 YZ= -1.2738 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6973 YY= 1.5028 ZZ= -4.2001 XY= -3.0560 XZ= 1.5158 YZ= -1.2738 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.1027 YYY= 24.1174 ZZZ= -0.2228 XYY= 1.3868 XXY= 11.0294 XXZ= -0.8758 XZZ= 2.2475 YZZ= 1.5767 YYZ= -3.8637 XYZ= 3.2525 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -378.3321 YYYY= -251.2289 ZZZZ= -51.5929 XXXY= -18.6100 XXXZ= 2.1168 YYYX= -3.9253 YYYZ= -8.4154 ZZZX= 1.7956 ZZZY= -1.2907 XXYY= -104.7818 XXZZ= -80.2760 YYZZ= -58.9840 XXYZ= -2.0287 YYXZ= 5.7983 ZZXY= -2.7049 N-N= 2.247242472979D+02 E-N=-1.836098673551D+03 KE= 5.843507902205D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -88.81297 120.97870 2 (A)--O -14.37765 21.95620 3 (A)--O -14.36480 21.95610 4 (A)--O -10.29998 15.88690 5 (A)--O -10.22312 15.88305 6 (A)--O -7.87559 18.49959 7 (A)--O -5.84111 17.49391 8 (A)--O -5.83514 17.52167 9 (A)--O -5.83158 17.51901 10 (A)--O -0.98467 1.84101 11 (A)--O -0.90115 1.93553 12 (A)--O -0.73255 1.87478 13 (A)--O -0.70281 1.65611 14 (A)--O -0.58488 1.78124 15 (A)--O -0.55574 1.49308 16 (A)--O -0.52816 1.52001 17 (A)--O -0.45863 1.34748 18 (A)--O -0.44764 1.35970 19 (A)--O -0.40949 1.16676 20 (A)--O -0.38035 1.31148 21 (A)--O -0.35804 1.95782 22 (A)--O -0.26746 1.73307 23 (A)--O -0.21585 1.71940 24 (A)--O -0.20123 1.78280 25 (A)--V -0.00086 1.76130 26 (A)--V 0.05224 1.12655 27 (A)--V 0.09133 1.27810 28 (A)--V 0.10064 1.28581 29 (A)--V 0.12775 1.17242 30 (A)--V 0.14860 1.46176 31 (A)--V 0.16498 1.17927 32 (A)--V 0.17594 1.01224 33 (A)--V 0.19843 1.77675 34 (A)--V 0.27217 1.55735 35 (A)--V 0.29701 1.77254 36 (A)--V 0.34560 1.99632 37 (A)--V 0.41655 2.29703 38 (A)--V 0.43537 2.66731 39 (A)--V 0.45226 2.51458 40 (A)--V 0.51777 2.29771 41 (A)--V 0.54492 1.89658 42 (A)--V 0.55666 2.09811 43 (A)--V 0.57995 2.03859 44 (A)--V 0.60218 2.12635 45 (A)--V 0.67088 2.76737 46 (A)--V 0.71452 2.53367 47 (A)--V 0.72035 2.43027 48 (A)--V 0.75562 2.66394 49 (A)--V 0.78121 2.50251 50 (A)--V 0.82534 2.44386 51 (A)--V 0.83907 2.43535 52 (A)--V 0.85137 2.35141 53 (A)--V 0.86549 2.60396 54 (A)--V 0.87928 2.89357 55 (A)--V 0.89409 2.68712 56 (A)--V 0.91447 2.76694 57 (A)--V 0.92696 2.54813 58 (A)--V 0.95756 2.61934 59 (A)--V 0.97380 2.44552 60 (A)--V 1.00429 2.47930 61 (A)--V 1.06436 2.31864 62 (A)--V 1.10032 2.65813 63 (A)--V 1.16872 2.54220 64 (A)--V 1.23209 2.48402 65 (A)--V 1.37159 2.59880 66 (A)--V 1.39440 2.57584 67 (A)--V 1.46477 2.68030 68 (A)--V 1.50899 2.68846 69 (A)--V 1.60908 2.87060 70 (A)--V 1.75724 3.27358 71 (A)--V 1.85449 3.22470 72 (A)--V 1.88560 3.17012 73 (A)--V 1.96702 3.51206 74 (A)--V 2.02371 3.40894 75 (A)--V 2.11713 3.55381 76 (A)--V 2.13255 3.54475 77 (A)--V 2.19761 3.58183 78 (A)--V 2.21057 3.79846 79 (A)--V 2.28745 3.83027 80 (A)--V 2.38202 3.75507 81 (A)--V 2.42296 3.92488 82 (A)--V 2.44978 3.91133 83 (A)--V 2.52363 4.03721 84 (A)--V 2.63226 4.49489 85 (A)--V 2.79871 4.69819 86 (A)--V 2.94019 4.81045 87 (A)--V 3.77118 10.03465 88 (A)--V 3.88182 10.29070 89 (A)--V 3.99410 12.66965 90 (A)--V 4.20027 10.20955 91 (A)--V 4.32834 10.25531 Total kinetic energy from orbitals= 5.843507902205D+02 Exact polarizability: 61.622 5.774 65.730 -0.042 -0.438 29.475 Approx polarizability: 83.895 17.250 112.036 -1.366 0.150 42.260 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000093192 -0.000150297 -0.000002700 2 7 0.000035391 0.000035668 -0.000003387 3 1 -0.000027762 0.000002648 0.000002225 4 16 0.000073703 0.000045107 -0.000003352 5 1 0.000018418 -0.000004627 -0.000002164 6 7 -0.000009233 0.000085514 0.000018345 7 1 -0.000007960 -0.000003983 -0.000004110 8 6 0.000001845 -0.000044268 -0.000026617 9 1 -0.000003012 0.000026608 0.000000075 10 1 -0.000005462 0.000012720 0.000015240 11 1 0.000017265 -0.000005088 0.000006445 ------------------------------------------------------------------- Cartesian Forces: Max 0.000150297 RMS 0.000040621 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000093( 1) -0.000150( 12) -0.000003( 23) 2 N 0.000035( 2) 0.000036( 13) -0.000003( 24) 3 H -0.000028( 3) 0.000003( 14) 0.000002( 25) 4 S 0.000074( 4) 0.000045( 15) -0.000003( 26) 5 H 0.000018( 5) -0.000005( 16) -0.000002( 27) 6 N -0.000009( 6) 0.000086( 17) 0.000018( 28) 7 H -0.000008( 7) -0.000004( 18) -0.000004( 29) 8 C 0.000002( 8) -0.000044( 19) -0.000027( 30) 9 H -0.000003( 9) 0.000027( 20) 0.000000( 31) 10 H -0.000005( 10) 0.000013( 21) 0.000015( 32) 11 H 0.000017( 11) -0.000005( 22) 0.000006( 33) ------------------------------------------------------------------------ Internal Forces: Max 0.000150297 RMS 0.000040621 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. 91 basis functions, 188 primitive gaussians, 91 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 224.7242472979 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 91 RedAO= T NBF= 91 NBsUse= 91 1.00D-06 NBFU= 91 The nuclear repulsion energy is now 224.7242472979 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) = -587.523362089 A.U. after 10 cycles Convg = 0.5287D-08 -V/T = 2.0054 S**2 = 0.0000 Range of M.O.s used for correlation: 1 91 NBasis= 91 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 91 NOA= 24 NOB= 24 NVA= 67 NVB= 67 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 6.21D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 52.34 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.81164 -14.37882 -14.36255 -10.29907 -10.22826 Alpha occ. eigenvalues -- -7.87423 -5.83975 -5.83381 -5.83020 -0.98470 Alpha occ. eigenvalues -- -0.90066 -0.73307 -0.70463 -0.58546 -0.55527 Alpha occ. eigenvalues -- -0.52698 -0.46115 -0.45011 -0.41427 -0.38067 Alpha occ. eigenvalues -- -0.35695 -0.26757 -0.21461 -0.19965 Alpha virt. eigenvalues -- -0.00003 0.05104 0.09268 0.10069 0.12309 Alpha virt. eigenvalues -- 0.14695 0.16414 0.17095 0.19480 0.27348 Alpha virt. eigenvalues -- 0.29742 0.34648 0.41845 0.43651 0.45363 Alpha virt. eigenvalues -- 0.51480 0.54140 0.55616 0.57972 0.60182 Alpha virt. eigenvalues -- 0.67284 0.71437 0.71881 0.75484 0.77911 Alpha virt. eigenvalues -- 0.82525 0.83897 0.85020 0.86398 0.88115 Alpha virt. eigenvalues -- 0.89116 0.91606 0.92705 0.95307 0.97207 Alpha virt. eigenvalues -- 1.00452 1.06521 1.10154 1.16876 1.23190 Alpha virt. eigenvalues -- 1.37154 1.39371 1.46235 1.50908 1.60842 Alpha virt. eigenvalues -- 1.75807 1.85473 1.88273 1.96461 2.02314 Alpha virt. eigenvalues -- 2.11653 2.13026 2.19464 2.21021 2.28760 Alpha virt. eigenvalues -- 2.38129 2.42296 2.44806 2.52345 2.63226 Alpha virt. eigenvalues -- 2.79872 2.93968 3.77360 3.88025 3.99538 Alpha virt. eigenvalues -- 4.19809 4.32659 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.649932 0.325419 -0.021858 0.483878 -0.019506 0.310996 2 N 0.325419 6.974260 0.311233 -0.096664 0.286406 -0.082974 3 H -0.021858 0.311233 0.351953 0.011797 -0.022590 0.005447 4 S 0.483878 -0.096664 0.011797 15.970698 0.005351 -0.098933 5 H -0.019506 0.286406 -0.022590 0.005351 0.425238 0.001336 6 N 0.310996 -0.082974 0.005447 -0.098933 0.001336 6.932312 7 H -0.023527 -0.000023 -0.000275 0.004603 0.002045 0.298780 8 C -0.041916 0.004261 -0.000165 -0.001784 -0.000128 0.306196 9 H 0.006758 -0.000079 0.000001 0.001871 -0.000050 -0.035183 10 H -0.002891 0.000032 -0.000002 0.005096 0.000017 -0.045876 11 H -0.003790 0.000167 0.000006 0.008490 -0.000028 -0.037408 7 8 9 10 11 1 C -0.023527 -0.041916 0.006758 -0.002891 -0.003790 2 N -0.000023 0.004261 -0.000079 0.000032 0.000167 3 H -0.000275 -0.000165 0.000001 -0.000002 0.000006 4 S 0.004603 -0.001784 0.001871 0.005096 0.008490 5 H 0.002045 -0.000128 -0.000050 0.000017 -0.000028 6 N 0.298780 0.306196 -0.035183 -0.045876 -0.037408 7 H 0.428868 -0.034925 -0.004054 0.001435 0.003932 8 C -0.034925 4.925983 0.360426 0.385362 0.385692 9 H -0.004054 0.360426 0.592168 -0.034878 -0.025119 10 H 0.001435 0.385362 -0.034878 0.550757 -0.035987 11 H 0.003932 0.385692 -0.025119 -0.035987 0.504987 Mulliken atomic charges: 1 1 C 0.336505 2 N -0.722040 3 H 0.364453 4 S -0.294403 5 H 0.321909 6 N -0.554693 7 H 0.323140 8 C -0.289002 9 H 0.138138 10 H 0.176935 11 H 0.199058 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.336505 2 N -0.035678 3 H 0.000000 4 S -0.294403 5 H 0.000000 6 N -0.231553 7 H 0.000000 8 C 0.225129 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.169286 2 N -0.727703 3 H 0.235331 4 S -0.599427 5 H 0.187669 6 N -0.727806 7 H 0.147712 8 C 0.352804 9 H -0.024133 10 H -0.033640 11 H 0.019906 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.169286 2 N -0.304702 3 H 0.000000 4 S -0.599427 5 H 0.000000 6 N -0.580095 7 H 0.000000 8 C 0.314937 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 564.7677 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9913 Y= 4.5637 Z= -0.5049 Tot= 5.0047 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.3355 YY= -34.3164 ZZ= -40.0849 XY= -3.0666 XZ= 1.5160 YZ= -1.2646 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5768 YY= 1.5958 ZZ= -4.1726 XY= -3.0666 XZ= 1.5160 YZ= -1.2646 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.0428 YYY= 24.0107 ZZZ= -0.2340 XYY= 0.8991 XXY= 11.0062 XXZ= -0.8648 XZZ= 2.0483 YZZ= 1.5513 YYZ= -3.8654 XYZ= 3.2639 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -381.2698 YYYY= -250.8238 ZZZZ= -51.5805 XXXY= -18.7590 XXXZ= 2.2108 YYYX= -3.9389 YYYZ= -8.3994 ZZZX= 1.7710 ZZZY= -1.2697 XXYY= -104.5891 XXZZ= -80.3625 YYZZ= -58.9235 XXYZ= -1.9826 YYXZ= 5.7753 ZZXY= -2.6450 N-N= 2.247242472979D+02 E-N=-1.836089217090D+03 KE= 5.843515320300D+02 Exact polarizability: 61.649 5.800 65.877 -0.050 -0.421 29.507 Approx polarizability: 83.841 17.346 112.625 -1.359 0.211 42.319 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003027052 -0.000342053 0.000101912 2 7 0.001186689 -0.000913087 -0.000267544 3 1 -0.000408268 0.000128626 0.000180725 4 16 0.001004905 0.000327276 0.000043969 5 1 -0.000287041 0.000057366 0.000024311 6 7 0.002515851 0.000438709 -0.000451112 7 1 -0.000144873 -0.000079866 0.000166393 8 6 -0.001020576 0.000509701 0.000109870 9 1 0.000272566 0.000225963 -0.000040083 10 1 0.000046118 -0.000235507 0.000096583 11 1 -0.000138319 -0.000117129 0.000034977 ------------------------------------------------------------------- Cartesian Forces: Max 0.003027052 RMS 0.000804286 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. 91 basis functions, 188 primitive gaussians, 91 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 224.7242472979 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 91 RedAO= T NBF= 91 NBsUse= 91 1.00D-06 NBFU= 91 The nuclear repulsion energy is now 224.7242472979 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) = -587.526763227 A.U. after 10 cycles Convg = 0.4488D-08 -V/T = 2.0054 S**2 = 0.0000 Range of M.O.s used for correlation: 1 91 NBasis= 91 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 91 NOA= 24 NOB= 24 NVA= 67 NVB= 67 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.15D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 52.22 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.81435 -14.37653 -14.36706 -10.30089 -10.21800 Alpha occ. eigenvalues -- -7.87699 -5.84251 -5.83651 -5.83301 -0.98474 Alpha occ. eigenvalues -- -0.90161 -0.73232 -0.70080 -0.58434 -0.55632 Alpha occ. eigenvalues -- -0.52937 -0.45624 -0.44506 -0.40480 -0.37995 Alpha occ. eigenvalues -- -0.35906 -0.26736 -0.21707 -0.20283 Alpha virt. eigenvalues -- -0.00171 0.05290 0.08925 0.10106 0.13272 Alpha virt. eigenvalues -- 0.14763 0.16851 0.18103 0.20214 0.27084 Alpha virt. eigenvalues -- 0.29664 0.34464 0.41462 0.43416 0.45095 Alpha virt. eigenvalues -- 0.52058 0.54815 0.55730 0.58027 0.60275 Alpha virt. eigenvalues -- 0.66886 0.71405 0.72228 0.75648 0.78329 Alpha virt. eigenvalues -- 0.82538 0.83893 0.85192 0.86724 0.87771 Alpha virt. eigenvalues -- 0.89677 0.91296 0.92723 0.96181 0.97593 Alpha virt. eigenvalues -- 1.00408 1.06356 1.09911 1.16868 1.23225 Alpha virt. eigenvalues -- 1.37154 1.39516 1.46717 1.50891 1.60975 Alpha virt. eigenvalues -- 1.75634 1.85423 1.88849 1.96938 2.02423 Alpha virt. eigenvalues -- 2.11770 2.13484 2.20042 2.21102 2.28737 Alpha virt. eigenvalues -- 2.38271 2.42299 2.45150 2.52382 2.63227 Alpha virt. eigenvalues -- 2.79870 2.94070 3.76874 3.88335 3.99281 Alpha virt. eigenvalues -- 4.20232 4.33019 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.641219 0.321677 -0.022593 0.480007 -0.018495 0.324824 2 N 0.321677 6.984626 0.309145 -0.098997 0.285450 -0.081678 3 H -0.022593 0.309145 0.366060 0.013450 -0.023014 0.005645 4 S 0.480007 -0.098997 0.013450 15.994687 0.005628 -0.096841 5 H -0.018495 0.285450 -0.023014 0.005628 0.424516 0.001357 6 N 0.324824 -0.081678 0.005645 -0.096841 0.001357 6.914120 7 H -0.025552 -0.000464 -0.000273 0.004520 0.002102 0.301747 8 C -0.042149 0.004082 -0.000165 -0.001478 -0.000124 0.298696 9 H 0.006428 -0.000084 0.000001 0.001581 -0.000047 -0.033559 10 H -0.003427 0.000024 -0.000002 0.004714 0.000017 -0.044745 11 H -0.004546 0.000159 0.000008 0.007273 -0.000022 -0.036521 7 8 9 10 11 1 C -0.025552 -0.042149 0.006428 -0.003427 -0.004546 2 N -0.000464 0.004082 -0.000084 0.000024 0.000159 3 H -0.000273 -0.000165 0.000001 -0.000002 0.000008 4 S 0.004520 -0.001478 0.001581 0.004714 0.007273 5 H 0.002102 -0.000124 -0.000047 0.000017 -0.000022 6 N 0.301747 0.298696 -0.033559 -0.044745 -0.036521 7 H 0.421026 -0.033292 -0.004257 0.001402 0.003786 8 C -0.033292 4.930539 0.366464 0.385982 0.386326 9 H -0.004257 0.366464 0.563353 -0.032789 -0.024313 10 H 0.001402 0.385982 -0.032789 0.541992 -0.035092 11 H 0.003786 0.386326 -0.024313 -0.035092 0.501914 Mulliken atomic charges: 1 1 C 0.342608 2 N -0.723939 3 H 0.351739 4 S -0.314544 5 H 0.322632 6 N -0.553045 7 H 0.329255 8 C -0.294882 9 H 0.157222 10 H 0.181925 11 H 0.201028 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.342608 2 N -0.049569 3 H 0.000000 4 S -0.314544 5 H 0.000000 6 N -0.223790 7 H 0.000000 8 C 0.245294 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.171644 2 N -0.727251 3 H 0.224372 4 S -0.614525 5 H 0.185365 6 N -0.727309 7 H 0.157408 8 C 0.341781 9 H -0.005323 10 H -0.026903 11 H 0.020739 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.171644 2 N -0.317514 3 H 0.000000 4 S -0.614525 5 H 0.000000 6 N -0.569900 7 H 0.000000 8 C 0.330294 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 564.6653 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5833 Y= 4.6191 Z= -0.5053 Tot= 5.3165 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.0512 YY= -34.4552 ZZ= -40.0927 XY= -3.0450 XZ= 1.5157 YZ= -1.2830 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8152 YY= 1.4112 ZZ= -4.2264 XY= -3.0450 XZ= 1.5157 YZ= -1.2830 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.1551 YYY= 24.2243 ZZZ= -0.2115 XYY= 1.8743 XXY= 11.0491 XXZ= -0.8857 XZZ= 2.4467 YZZ= 1.6027 YYZ= -3.8620 XYZ= 3.2410 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -375.4668 YYYY= -251.6385 ZZZZ= -51.6076 XXXY= -18.4632 XXXZ= 2.0248 YYYX= -3.9121 YYYZ= -8.4319 ZZZX= 1.8202 ZZZY= -1.3116 XXYY= -104.9822 XXZZ= -80.1933 YYZZ= -59.0459 XXYZ= -2.0743 YYXZ= 5.8209 ZZXY= -2.7647 N-N= 2.247242472979D+02 E-N=-1.836107368202D+03 KE= 5.843499846629D+02 Exact polarizability: 61.630 5.742 65.578 -0.034 -0.454 29.441 Approx polarizability: 84.019 17.160 111.467 -1.373 0.088 42.203 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003032907 0.000699490 -0.000128391 2 7 -0.001205391 0.000830107 0.000274265 3 1 0.000431971 -0.000107206 -0.000182134 4 16 -0.001101069 -0.000493615 -0.000044180 5 1 0.000249411 -0.000067452 -0.000030151 6 7 -0.002404736 -0.000589554 0.000493646 7 1 0.000165985 0.000107667 -0.000173337 8 6 0.000955833 -0.000445200 -0.000168180 9 1 -0.000204204 -0.000255059 0.000040400 10 1 -0.000018793 0.000216689 -0.000057177 11 1 0.000098087 0.000104132 -0.000024760 ------------------------------------------------------------------- Cartesian Forces: Max 0.003032907 RMS 0.000806072 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. 91 basis functions, 188 primitive gaussians, 91 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 224.7242472979 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 91 RedAO= T NBF= 91 NBsUse= 91 1.00D-06 NBFU= 91 The nuclear repulsion energy is now 224.7242472979 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) = -587.521656483 A.U. after 10 cycles Convg = 0.5686D-08 -V/T = 2.0054 S**2 = 0.0000 Range of M.O.s used for correlation: 1 91 NBasis= 91 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 91 NOA= 24 NOB= 24 NVA= 67 NVB= 67 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.02D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 52.36 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.81206 -14.37815 -14.36680 -10.29974 -10.22202 Alpha occ. eigenvalues -- -7.87459 -5.84011 -5.83419 -5.83054 -0.98556 Alpha occ. eigenvalues -- -0.90247 -0.73244 -0.70228 -0.58528 -0.55723 Alpha occ. eigenvalues -- -0.52975 -0.45844 -0.44750 -0.40861 -0.38074 Alpha occ. eigenvalues -- -0.35683 -0.26861 -0.21483 -0.19976 Alpha virt. eigenvalues -- -0.00098 0.04792 0.08938 0.09942 0.12903 Alpha virt. eigenvalues -- 0.14831 0.16472 0.17835 0.19891 0.27219 Alpha virt. eigenvalues -- 0.29690 0.34724 0.41884 0.43760 0.45400 Alpha virt. eigenvalues -- 0.51813 0.54533 0.55693 0.57870 0.60194 Alpha virt. eigenvalues -- 0.66844 0.71340 0.72078 0.75457 0.78067 Alpha virt. eigenvalues -- 0.82588 0.83876 0.85134 0.86567 0.87805 Alpha virt. eigenvalues -- 0.89330 0.91245 0.92687 0.95936 0.97359 Alpha virt. eigenvalues -- 1.00487 1.06340 1.10094 1.16791 1.23138 Alpha virt. eigenvalues -- 1.37109 1.39422 1.46490 1.50837 1.60882 Alpha virt. eigenvalues -- 1.75616 1.85373 1.88562 1.96718 2.02313 Alpha virt. eigenvalues -- 2.11655 2.13276 2.19788 2.21021 2.28675 Alpha virt. eigenvalues -- 2.38149 2.42219 2.44947 2.52279 2.63151 Alpha virt. eigenvalues -- 2.79810 2.93976 3.76886 3.88132 3.99516 Alpha virt. eigenvalues -- 4.20089 4.32877 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.658774 0.316667 -0.021558 0.484778 -0.018850 0.313041 2 N 0.316667 6.994881 0.309093 -0.098436 0.282536 -0.083572 3 H -0.021558 0.309093 0.360183 0.013314 -0.023041 0.005655 4 S 0.484778 -0.098436 0.013314 15.960167 0.005565 -0.097765 5 H -0.018850 0.282536 -0.023041 0.005565 0.435034 0.001776 6 N 0.313041 -0.083572 0.005655 -0.097765 0.001776 6.934070 7 H -0.024880 -0.000090 -0.000293 0.004525 0.002038 0.298548 8 C -0.041785 0.004189 -0.000165 -0.001033 -0.000137 0.299704 9 H 0.006756 -0.000082 0.000001 0.001720 -0.000051 -0.034722 10 H -0.003129 0.000026 -0.000002 0.004751 0.000018 -0.045179 11 H -0.004132 0.000163 0.000007 0.007669 -0.000025 -0.036710 7 8 9 10 11 1 C -0.024880 -0.041785 0.006756 -0.003129 -0.004132 2 N -0.000090 0.004189 -0.000082 0.000026 0.000163 3 H -0.000293 -0.000165 0.000001 -0.000002 0.000007 4 S 0.004525 -0.001033 0.001720 0.004751 0.007669 5 H 0.002038 -0.000137 -0.000051 0.000018 -0.000025 6 N 0.298548 0.299704 -0.034722 -0.045179 -0.036710 7 H 0.433378 -0.034322 -0.004221 0.001409 0.003891 8 C -0.034322 4.931072 0.362339 0.386674 0.386697 9 H -0.004221 0.362339 0.582884 -0.033882 -0.024680 10 H 0.001409 0.386674 -0.033882 0.540513 -0.034482 11 H 0.003891 0.386697 -0.024680 -0.034482 0.496394 Mulliken atomic charges: 1 1 C 0.334318 2 N -0.725375 3 H 0.356807 4 S -0.285255 5 H 0.315138 6 N -0.554847 7 H 0.320016 8 C -0.293233 9 H 0.143940 10 H 0.183283 11 H 0.205208 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.334318 2 N -0.053430 3 H 0.000000 4 S -0.285255 5 H 0.000000 6 N -0.234831 7 H 0.000000 8 C 0.239198 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.164777 2 N -0.723509 3 H 0.228121 4 S -0.590963 5 H 0.176195 6 N -0.725217 7 H 0.145285 8 C 0.345436 9 H -0.017428 10 H -0.026798 11 H 0.024102 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.164777 2 N -0.319193 3 H 0.000000 4 S -0.590963 5 H 0.000000 6 N -0.579933 7 H 0.000000 8 C 0.325312 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 564.7055 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2593 Y= 4.2752 Z= -0.5029 Tot= 4.8615 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.2060 YY= -34.4044 ZZ= -40.0426 XY= -2.9636 XZ= 1.5155 YZ= -1.2637 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6783 YY= 1.4799 ZZ= -4.1583 XY= -2.9636 XZ= 1.5155 YZ= -1.2637 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.8978 YYY= 22.6448 ZZZ= -0.2128 XYY= 1.3726 XXY= 10.3538 XXZ= -0.8540 XZZ= 2.2394 YZZ= 1.3292 YYZ= -3.8451 XYZ= 3.2420 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -378.8239 YYYY= -251.8136 ZZZZ= -51.4214 XXXY= -18.6055 XXXZ= 2.1838 YYYX= -3.1860 YYYZ= -8.2993 ZZZX= 1.8109 ZZZY= -1.2800 XXYY= -104.7470 XXZZ= -80.1589 YYZZ= -58.8843 XXYZ= -2.0372 YYXZ= 5.7463 ZZXY= -2.6404 N-N= 2.247242472979D+02 E-N=-1.836100464549D+03 KE= 5.843555980737D+02 Exact polarizability: 61.653 5.918 65.991 -0.025 -0.486 29.437 Approx polarizability: 83.963 17.818 113.048 -1.327 0.056 42.226 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000117559 -0.003096914 -0.000111349 2 7 -0.000846389 0.001927387 0.000779798 3 1 0.000127839 -0.000315022 -0.000173459 4 16 0.000328528 0.001594271 -0.000007137 5 1 0.000033619 -0.000250042 -0.000431420 6 7 0.000270376 0.000854652 -0.000291945 7 1 -0.000021567 -0.000152098 0.000195714 8 6 0.000125479 -0.000463182 0.000099090 9 1 0.000089252 -0.000025174 -0.000050069 10 1 -0.000010061 -0.000042557 -0.000116118 11 1 0.000020485 -0.000031321 0.000106893 ------------------------------------------------------------------- Cartesian Forces: Max 0.003096914 RMS 0.000757420 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. 91 basis functions, 188 primitive gaussians, 91 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 224.7242472979 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 91 RedAO= T NBF= 91 NBsUse= 91 1.00D-06 NBFU= 91 The nuclear repulsion energy is now 224.7242472979 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) = -587.528483475 A.U. after 10 cycles Convg = 0.5825D-08 -V/T = 2.0054 S**2 = 0.0000 Range of M.O.s used for correlation: 1 91 NBasis= 91 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 91 NOA= 24 NOB= 24 NVA= 67 NVB= 67 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 5.18D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 52.19 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.81395 -14.37715 -14.36282 -10.30022 -10.22423 Alpha occ. eigenvalues -- -7.87665 -5.84218 -5.83615 -5.83269 -0.98380 Alpha occ. eigenvalues -- -0.89984 -0.73268 -0.70337 -0.58450 -0.55429 Alpha occ. eigenvalues -- -0.52658 -0.45884 -0.44775 -0.41038 -0.37999 Alpha occ. eigenvalues -- -0.35926 -0.26630 -0.21690 -0.20273 Alpha virt. eigenvalues -- -0.00076 0.05648 0.09254 0.10213 0.12638 Alpha virt. eigenvalues -- 0.14918 0.16535 0.17358 0.19800 0.27214 Alpha virt. eigenvalues -- 0.29713 0.34390 0.41422 0.43319 0.45052 Alpha virt. eigenvalues -- 0.51736 0.54451 0.55639 0.58123 0.60239 Alpha virt. eigenvalues -- 0.67330 0.71538 0.72015 0.75667 0.78173 Alpha virt. eigenvalues -- 0.82469 0.83917 0.85144 0.86494 0.88091 Alpha virt. eigenvalues -- 0.89498 0.91634 0.92720 0.95578 0.97405 Alpha virt. eigenvalues -- 1.00369 1.06530 1.09970 1.16952 1.23281 Alpha virt. eigenvalues -- 1.37208 1.39459 1.46464 1.50961 1.60933 Alpha virt. eigenvalues -- 1.75829 1.85524 1.88559 1.96686 2.02429 Alpha virt. eigenvalues -- 2.11770 2.13234 2.19733 2.21092 2.28815 Alpha virt. eigenvalues -- 2.38255 2.42372 2.45009 2.52447 2.63301 Alpha virt. eigenvalues -- 2.79931 2.94061 3.77348 3.88231 3.99301 Alpha virt. eigenvalues -- 4.19964 4.32790 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.632357 0.330324 -0.022846 0.479110 -0.019121 0.322874 2 N 0.330324 6.964335 0.311342 -0.097199 0.288987 -0.081125 3 H -0.022846 0.311342 0.357663 0.011903 -0.022552 0.005442 4 S 0.479110 -0.097199 0.011903 16.005207 0.005417 -0.097978 5 H -0.019121 0.288987 -0.022552 0.005417 0.415112 0.000948 6 N 0.322874 -0.081125 0.005442 -0.097978 0.000948 6.912291 7 H -0.024220 -0.000399 -0.000256 0.004592 0.002099 0.301937 8 C -0.042248 0.004152 -0.000165 -0.002252 -0.000116 0.305206 9 H 0.006421 -0.000081 0.000002 0.001723 -0.000046 -0.033993 10 H -0.003204 0.000030 -0.000002 0.005046 0.000016 -0.045428 11 H -0.004221 0.000162 0.000007 0.008059 -0.000025 -0.037194 7 8 9 10 11 1 C -0.024220 -0.042248 0.006421 -0.003204 -0.004221 2 N -0.000399 0.004152 -0.000081 0.000030 0.000162 3 H -0.000256 -0.000165 0.000002 -0.000002 0.000007 4 S 0.004592 -0.002252 0.001723 0.005046 0.008059 5 H 0.002099 -0.000116 -0.000046 0.000016 -0.000025 6 N 0.301937 0.305206 -0.033993 -0.045428 -0.037194 7 H 0.416664 -0.033878 -0.004105 0.001428 0.003822 8 C -0.033878 4.925014 0.364890 0.384688 0.385337 9 H -0.004105 0.364890 0.572203 -0.033774 -0.024768 10 H 0.001428 0.384688 -0.033774 0.552240 -0.036595 11 H 0.003822 0.385337 -0.024768 -0.036595 0.510565 Mulliken atomic charges: 1 1 C 0.344774 2 N -0.720527 3 H 0.359463 4 S -0.323628 5 H 0.329280 6 N -0.552981 7 H 0.332316 8 C -0.290629 9 H 0.151528 10 H 0.175554 11 H 0.194850 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.344774 2 N -0.031784 3 H 0.000000 4 S -0.323628 5 H 0.000000 6 N -0.220665 7 H 0.000000 8 C 0.231303 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.176260 2 N -0.730997 3 H 0.231644 4 S -0.622777 5 H 0.196504 6 N -0.730388 7 H 0.159789 8 C 0.349189 9 H -0.011866 10 H -0.033810 11 H 0.016451 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.176260 2 N -0.302849 3 H 0.000000 4 S -0.622777 5 H 0.000000 6 N -0.570598 7 H 0.000000 8 C 0.319964 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 564.7270 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.3147 Y= 4.9066 Z= -0.5071 Tot= 5.4488 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.1767 YY= -34.3706 ZZ= -40.1349 XY= -3.1483 XZ= 1.5158 YZ= -1.2832 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7173 YY= 1.5235 ZZ= -4.2408 XY= -3.1483 XZ= 1.5158 YZ= -1.2832 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.3060 YYY= 25.5815 ZZZ= -0.2324 XYY= 1.4011 XXY= 11.7042 XXZ= -0.8972 XZZ= 2.2549 YZZ= 1.8236 YYZ= -3.8805 XYZ= 3.2621 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -377.8486 YYYY= -250.6893 ZZZZ= -51.7665 XXXY= -18.6142 XXXZ= 2.0485 YYYX= -4.6638 YYYZ= -8.5261 ZZZX= 1.7797 ZZZY= -1.3003 XXYY= -104.8252 XXZZ= -80.3949 YYZZ= -59.0877 XXYZ= -2.0199 YYXZ= 5.8481 ZZXY= -2.7688 N-N= 2.247242472979D+02 E-N=-1.836096059142D+03 KE= 5.843458862804D+02 Exact polarizability: 61.595 5.619 65.475 -0.059 -0.392 29.511 Approx polarizability: 83.838 16.676 111.072 -1.406 0.240 42.296 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000109064 0.003459968 0.000088133 2 7 0.000813767 -0.002045623 -0.000762270 3 1 -0.000083526 0.000340767 0.000175009 4 16 -0.000411057 -0.001793221 0.000009396 5 1 -0.000060826 0.000282652 0.000409981 6 7 -0.000155484 -0.000997494 0.000322995 7 1 0.000037934 0.000193826 -0.000195636 8 6 -0.000176618 0.000538789 -0.000151828 9 1 -0.000054633 -0.000010351 0.000051412 10 1 0.000035048 0.000019524 0.000151029 11 1 -0.000053670 0.000011163 -0.000098223 ------------------------------------------------------------------- Cartesian Forces: Max 0.003459968 RMS 0.000831157 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. 91 basis functions, 188 primitive gaussians, 91 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 224.7242472979 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 91 RedAO= T NBF= 91 NBsUse= 91 1.00D-06 NBFU= 91 The nuclear repulsion energy is now 224.7242472979 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) = -587.525380805 A.U. after 10 cycles Convg = 0.2630D-08 -V/T = 2.0054 S**2 = 0.0000 Range of M.O.s used for correlation: 1 91 NBasis= 91 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 91 NOA= 24 NOB= 24 NVA= 67 NVB= 67 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 6.22D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 52.26 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.81297 -14.37774 -14.36465 -10.29999 -10.22319 Alpha occ. eigenvalues -- -7.87559 -5.84111 -5.83514 -5.83158 -0.98466 Alpha occ. eigenvalues -- -0.90107 -0.73251 -0.70285 -0.58493 -0.55565 Alpha occ. eigenvalues -- -0.52804 -0.45901 -0.44748 -0.40924 -0.38056 Alpha occ. eigenvalues -- -0.35800 -0.26760 -0.21586 -0.20122 Alpha virt. eigenvalues -- -0.00086 0.05231 0.09149 0.10099 0.12765 Alpha virt. eigenvalues -- 0.14877 0.16535 0.17551 0.19844 0.27214 Alpha virt. eigenvalues -- 0.29697 0.34549 0.41672 0.43551 0.45217 Alpha virt. eigenvalues -- 0.51766 0.54504 0.55665 0.58008 0.60200 Alpha virt. eigenvalues -- 0.67057 0.71492 0.72015 0.75593 0.78115 Alpha virt. eigenvalues -- 0.82559 0.83889 0.85117 0.86510 0.87942 Alpha virt. eigenvalues -- 0.89402 0.91481 0.92722 0.95796 0.97345 Alpha virt. eigenvalues -- 1.00410 1.06440 1.10026 1.16837 1.23235 Alpha virt. eigenvalues -- 1.37153 1.39453 1.46475 1.50896 1.60902 Alpha virt. eigenvalues -- 1.75729 1.85446 1.88550 1.96708 2.02372 Alpha virt. eigenvalues -- 2.11707 2.13252 2.19762 2.21057 2.28748 Alpha virt. eigenvalues -- 2.38197 2.42295 2.44973 2.52362 2.63225 Alpha virt. eigenvalues -- 2.79870 2.94018 3.77121 3.88179 3.99411 Alpha virt. eigenvalues -- 4.20024 4.32831 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.644758 0.323066 -0.022325 0.482115 -0.018855 0.318560 2 N 0.323066 6.983021 0.310430 -0.097841 0.286368 -0.082276 3 H -0.022325 0.310430 0.357947 0.012567 -0.022589 0.005524 4 S 0.482115 -0.097841 0.012567 15.982768 0.005522 -0.097922 5 H -0.018855 0.286368 -0.022589 0.005522 0.421465 0.001329 6 N 0.318560 -0.082276 0.005524 -0.097922 0.001329 6.920212 7 H -0.024629 -0.000220 -0.000274 0.004535 0.002080 0.300161 8 C -0.041924 0.004180 -0.000165 -0.001492 -0.000127 0.302909 9 H 0.006576 -0.000082 0.000001 0.001725 -0.000048 -0.034270 10 H -0.003270 0.000031 -0.000002 0.005188 0.000017 -0.046072 11 H -0.004112 0.000157 0.000007 0.007443 -0.000024 -0.036340 7 8 9 10 11 1 C -0.024629 -0.041924 0.006576 -0.003270 -0.004112 2 N -0.000220 0.004180 -0.000082 0.000031 0.000157 3 H -0.000274 -0.000165 0.000001 -0.000002 0.000007 4 S 0.004535 -0.001492 0.001725 0.005188 0.007443 5 H 0.002080 -0.000127 -0.000048 0.000017 -0.000024 6 N 0.300161 0.302909 -0.034270 -0.046072 -0.036340 7 H 0.426952 -0.034268 -0.004122 0.001448 0.003807 8 C -0.034268 4.928093 0.364081 0.383801 0.387182 9 H -0.004122 0.364081 0.575330 -0.034592 -0.023951 10 H 0.001448 0.383801 -0.034592 0.557622 -0.035702 11 H 0.003807 0.387182 -0.023951 -0.035702 0.495205 Mulliken atomic charges: 1 1 C 0.340041 2 N -0.726834 3 H 0.358879 4 S -0.304608 5 H 0.324864 6 N -0.551814 7 H 0.324530 8 C -0.292269 9 H 0.149351 10 H 0.171533 11 H 0.206329 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.340041 2 N -0.043092 3 H 0.000000 4 S -0.304608 5 H 0.000000 6 N -0.227284 7 H 0.000000 8 C 0.234943 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.171030 2 N -0.731375 3 H 0.230568 4 S -0.606925 5 H 0.189214 6 N -0.726103 7 H 0.151036 8 C 0.347799 9 H -0.013338 10 H -0.036551 11 H 0.024646 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.171030 2 N -0.311592 3 H 0.000000 4 S -0.606925 5 H 0.000000 6 N -0.575068 7 H 0.000000 8 C 0.322555 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 564.7108 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2875 Y= 4.5937 Z= -0.6467 Tot= 5.1723 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.1878 YY= -34.3731 ZZ= -40.0994 XY= -3.0538 XZ= 1.4638 YZ= -1.2282 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6990 YY= 1.5136 ZZ= -4.2126 XY= -3.0538 XZ= 1.4638 YZ= -1.2282 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.1273 YYY= 24.1524 ZZZ= -0.4738 XYY= 1.3716 XXY= 11.0469 XXZ= -1.2388 XZZ= 2.2213 YZZ= 1.5867 YYZ= -4.0898 XYZ= 3.3081 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -378.1214 YYYY= -251.0441 ZZZZ= -51.6435 XXXY= -18.5488 XXXZ= 1.6573 YYYX= -3.9985 YYYZ= -8.3537 ZZZX= 1.6603 ZZZY= -1.1571 XXYY= -104.7919 XXZZ= -80.3441 YYZZ= -58.9840 XXYZ= -1.8581 YYXZ= 5.7924 ZZXY= -2.6770 N-N= 2.247242472979D+02 E-N=-1.836099036440D+03 KE= 5.843504213038D+02 Exact polarizability: 61.614 5.788 65.678 -0.009 -0.475 29.492 Approx polarizability: 83.892 17.289 111.947 -1.314 0.132 42.283 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025553 0.000101484 -0.000339810 2 7 0.000027957 0.000234647 0.000944243 3 1 0.000055696 -0.000019231 -0.000554305 4 16 0.000001419 -0.000078327 0.000694624 5 1 -0.000099064 -0.000104313 -0.000527011 6 7 0.000048459 -0.000292568 0.000759616 7 1 -0.000005707 0.000080969 -0.000539675 8 6 -0.000066649 0.000191538 -0.000510951 9 1 -0.000026660 -0.000077363 -0.000147635 10 1 -0.000028787 -0.000121309 0.000196274 11 1 0.000067783 0.000084474 0.000024628 ------------------------------------------------------------------- Cartesian Forces: Max 0.000944243 RMS 0.000327134 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. 91 basis functions, 188 primitive gaussians, 91 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 224.7242472979 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 91 RedAO= T NBF= 91 NBsUse= 91 1.00D-06 NBFU= 91 The nuclear repulsion energy is now 224.7242472979 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) = -587.524629695 A.U. after 10 cycles Convg = 0.2990D-08 -V/T = 2.0054 S**2 = 0.0000 Range of M.O.s used for correlation: 1 91 NBasis= 91 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 91 NOA= 24 NOB= 24 NVA= 67 NVB= 67 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 8.16D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 52.29 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.81299 -14.37757 -14.36495 -10.29999 -10.22306 Alpha occ. eigenvalues -- -7.87561 -5.84113 -5.83516 -5.83160 -0.98468 Alpha occ. eigenvalues -- -0.90124 -0.73259 -0.70279 -0.58484 -0.55585 Alpha occ. eigenvalues -- -0.52828 -0.45825 -0.44780 -0.40976 -0.38015 Alpha occ. eigenvalues -- -0.35809 -0.26733 -0.21584 -0.20125 Alpha virt. eigenvalues -- -0.00088 0.05214 0.09118 0.10028 0.12767 Alpha virt. eigenvalues -- 0.14839 0.16455 0.17664 0.19843 0.27219 Alpha virt. eigenvalues -- 0.29704 0.34561 0.41646 0.43524 0.45235 Alpha virt. eigenvalues -- 0.51786 0.54478 0.55666 0.57982 0.60238 Alpha virt. eigenvalues -- 0.67118 0.71411 0.72055 0.75531 0.78128 Alpha virt. eigenvalues -- 0.82508 0.83923 0.85154 0.86585 0.87916 Alpha virt. eigenvalues -- 0.89414 0.91415 0.92670 0.95719 0.97416 Alpha virt. eigenvalues -- 1.00448 1.06432 1.10037 1.16907 1.23183 Alpha virt. eigenvalues -- 1.37164 1.39428 1.46479 1.50902 1.60913 Alpha virt. eigenvalues -- 1.75718 1.85451 1.88569 1.96696 2.02370 Alpha virt. eigenvalues -- 2.11719 2.13258 2.19760 2.21056 2.28742 Alpha virt. eigenvalues -- 2.38206 2.42297 2.44982 2.52364 2.63227 Alpha virt. eigenvalues -- 2.79871 2.94019 3.77114 3.88184 3.99409 Alpha virt. eigenvalues -- 4.20029 4.32836 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.646157 0.324024 -0.022115 0.481883 -0.019135 0.317349 2 N 0.324024 6.975799 0.310095 -0.097839 0.285471 -0.082344 3 H -0.022115 0.310095 0.359866 0.012631 -0.023023 0.005569 4 S 0.481883 -0.097839 0.012631 15.982720 0.005454 -0.097872 5 H -0.019135 0.285471 -0.023023 0.005454 0.428319 0.001362 6 N 0.317349 -0.082344 0.005569 -0.097872 0.001362 6.926043 7 H -0.024470 -0.000280 -0.000274 0.004583 0.002068 0.300469 8 C -0.042116 0.004162 -0.000166 -0.001804 -0.000125 0.302054 9 H 0.006599 -0.000082 0.000001 0.001717 -0.000049 -0.034448 10 H -0.003064 0.000026 -0.000002 0.004615 0.000017 -0.044542 11 H -0.004237 0.000169 0.000007 0.008289 -0.000026 -0.037572 7 8 9 10 11 1 C -0.024470 -0.042116 0.006599 -0.003064 -0.004237 2 N -0.000280 0.004162 -0.000082 0.000026 0.000169 3 H -0.000274 -0.000166 0.000001 -0.000002 0.000007 4 S 0.004583 -0.001804 0.001717 0.004615 0.008289 5 H 0.002068 -0.000125 -0.000049 0.000017 -0.000026 6 N 0.300469 0.302054 -0.034448 -0.044542 -0.037572 7 H 0.422865 -0.033930 -0.004205 0.001390 0.003906 8 C -0.033930 4.928039 0.363195 0.387437 0.384822 9 H -0.004205 0.363195 0.579724 -0.033070 -0.025510 10 H 0.001390 0.387437 -0.033070 0.535273 -0.035350 11 H 0.003906 0.384822 -0.025510 -0.035350 0.511769 Mulliken atomic charges: 1 1 C 0.339126 2 N -0.719200 3 H 0.357410 4 S -0.304377 5 H 0.319665 6 N -0.556066 7 H 0.327879 8 C -0.291568 9 H 0.146126 10 H 0.187271 11 H 0.193734 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.339126 2 N -0.042125 3 H 0.000000 4 S -0.304377 5 H 0.000000 6 N -0.228187 7 H 0.000000 8 C 0.235563 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.170499 2 N -0.723694 3 H 0.229209 4 S -0.607038 5 H 0.183805 6 N -0.729702 7 H 0.154194 8 C 0.346814 9 H -0.015959 10 H -0.024062 11 H 0.015933 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.170499 2 N -0.310679 3 H 0.000000 4 S -0.607038 5 H 0.000000 6 N -0.575508 7 H 0.000000 8 C 0.322727 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 564.7191 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2870 Y= 4.5895 Z= -0.3636 Tot= 5.1406 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.1945 YY= -34.3984 ZZ= -40.0785 XY= -3.0576 XZ= 1.5676 YZ= -1.3192 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6960 YY= 1.4921 ZZ= -4.1880 XY= -3.0576 XZ= 1.5676 YZ= -1.3192 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.0776 YYY= 24.0829 ZZZ= 0.0278 XYY= 1.4011 XXY= 11.0130 XXZ= -0.5133 XZZ= 2.2728 YZZ= 1.5676 YYZ= -3.6375 XYZ= 3.1970 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -378.5438 YYYY= -251.4170 ZZZZ= -51.5463 XXXY= -18.6687 XXXZ= 2.5744 YYYX= -3.8504 YYYZ= -8.4766 ZZZX= 1.9299 ZZZY= -1.4237 XXYY= -104.7734 XXZZ= -80.2109 YYZZ= -58.9857 XXYZ= -2.1987 YYXZ= 5.8037 ZZXY= -2.7316 N-N= 2.247242472979D+02 E-N=-1.836097923939D+03 KE= 5.843510739780D+02 Exact polarizability: 61.630 5.754 65.772 -0.075 -0.400 29.455 Approx polarizability: 83.901 17.211 112.127 -1.418 0.167 42.238 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026035 0.000252889 0.000316438 2 7 -0.000049962 -0.000333661 -0.000938745 3 1 -0.000005941 0.000044151 0.000556134 4 16 -0.000080047 -0.000077849 -0.000693774 5 1 0.000063483 0.000093611 0.000518049 6 7 0.000057658 0.000156396 -0.000719818 7 1 0.000015240 -0.000065776 0.000533703 8 6 0.000016802 -0.000106826 0.000448365 9 1 0.000060921 0.000035232 0.000147974 10 1 0.000051655 0.000100894 -0.000144236 11 1 -0.000103775 -0.000099061 -0.000024091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000938745 RMS 0.000319837 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= 7.3786434427D-04 Isotropic polarizability= 52.28 Bohr**3. 1 2 3 1 0.616282D+02 2 0.577081D+01 0.657269D+02 3 -0.422215D-01 -0.437470D+00 0.294734D+02 Max difference between analytic and numerical dipole moments: I= 2 Difference= 8.1694884085D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 5 D= 2.1404476411D-03 Max difference in off-diagonal hyperpolarizabilities= 6.0235557118D-02 YYX Final packed hyperpolarizability: K= 1 block: 1 1 0.525272D+01 K= 2 block: 1 2 1 0.153847D+02 2 0.791378D+02 0.136612D+03 K= 3 block: 1 2 3 1 -0.414334D+01 2 0.891730D+01 -0.248849D+02 3 0.173338D+02 -0.197449D+02 0.987732D+01 Full mass-weighted force constant matrix: Low frequencies --- -15.1549 -13.9251 -8.7082 0.0022 0.0023 0.0038 Low frequencies --- 111.1479 171.4865 257.1929 Diagonal vibrational polarizability: 18.1792219 33.8384611 38.0498690 Diagonal vibrational hyperpolarizability: 59.7229730 34.2940449 -12.5434489 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 -- 111.1313 171.4848 257.1927 Red. masses -- 1.0989 3.0648 3.4754 Frc consts -- 0.0080 0.0531 0.1354 IR Inten -- 0.6283 11.1602 3.8050 Raman Activ -- 0.2977 0.9356 1.6311 Depolar (P) -- 0.4521 0.7340 0.6751 Depolar (U) -- 0.6227 0.8466 0.8060 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.01 -0.07 -0.03 0.10 0.01 2 7 -0.01 0.01 -0.03 0.00 -0.01 0.16 -0.10 0.04 -0.02 3 1 -0.01 0.00 -0.03 -0.02 0.01 0.24 -0.08 -0.02 -0.06 4 16 0.02 0.00 0.03 0.02 0.00 -0.01 0.19 0.02 0.00 5 1 -0.02 -0.01 -0.06 -0.05 0.08 0.31 -0.13 0.08 0.05 6 7 -0.01 0.00 0.02 0.00 0.01 -0.31 -0.02 0.04 0.04 7 1 0.01 0.00 0.00 0.01 0.01 -0.29 0.12 0.00 0.06 8 6 -0.03 -0.03 -0.04 -0.05 -0.03 0.18 -0.24 -0.19 -0.02 9 1 0.03 0.06 0.51 0.03 -0.07 0.47 -0.15 -0.46 -0.26 10 1 -0.38 -0.43 -0.25 -0.43 0.09 0.25 -0.21 -0.09 0.04 11 1 0.27 0.29 -0.41 0.22 -0.11 0.21 -0.60 -0.25 0.12 4 5 6 A A A Frequencies -- 348.3537 418.7789 427.1192 Red. masses -- 1.1469 2.9196 1.2486 Frc consts -- 0.0820 0.3017 0.1342 IR Inten -- 104.9491 25.4236 142.9500 Raman Activ -- 2.3253 0.8254 3.8921 Depolar (P) -- 0.6412 0.7220 0.7275 Depolar (U) -- 0.7814 0.8385 0.8423 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.00 -0.12 -0.01 0.03 0.01 0.02 0.04 2 7 -0.05 -0.05 -0.03 0.13 0.22 0.03 -0.05 0.02 0.05 3 1 -0.02 0.01 -0.30 0.09 0.54 -0.14 -0.02 -0.24 0.12 4 16 0.00 0.02 0.00 0.05 -0.11 -0.02 0.01 0.03 -0.02 5 1 0.07 0.24 0.65 0.44 0.04 -0.12 -0.30 -0.21 -0.60 6 7 0.01 -0.03 0.05 -0.14 -0.07 0.02 0.00 -0.06 0.04 7 1 0.11 0.12 -0.62 -0.11 0.07 -0.51 0.07 0.11 -0.62 8 6 0.03 -0.01 -0.01 -0.06 0.06 0.00 0.04 -0.03 0.01 9 1 0.01 0.02 0.00 -0.12 0.18 0.00 0.02 0.01 0.02 10 1 0.06 -0.02 -0.02 0.02 0.09 0.02 0.05 0.00 0.02 11 1 0.05 -0.01 -0.02 0.05 0.01 0.02 0.08 -0.06 0.02 7 8 9 A A A Frequencies -- 563.0019 575.9270 644.3748 Red. masses -- 1.2359 2.9165 6.8566 Frc consts -- 0.2308 0.5700 1.6774 IR Inten -- 151.0358 14.3574 64.4039 Raman Activ -- 3.4222 2.4803 2.8049 Depolar (P) -- 0.6874 0.4270 0.6390 Depolar (U) -- 0.8147 0.5984 0.7798 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.09 -0.14 0.03 -0.07 -0.06 0.02 0.63 2 7 0.02 0.01 -0.07 -0.15 0.10 0.03 -0.04 -0.02 -0.24 3 1 -0.13 0.12 0.91 -0.12 0.10 -0.25 -0.17 0.18 0.53 4 16 0.01 -0.01 0.00 0.06 0.06 0.02 0.01 0.02 -0.07 5 1 -0.20 0.19 0.18 -0.08 0.11 0.10 0.09 0.10 0.15 6 7 -0.01 -0.03 0.06 -0.06 -0.20 -0.04 -0.01 -0.03 -0.19 7 1 0.00 0.01 -0.10 -0.05 -0.35 0.52 0.12 -0.13 0.10 8 6 0.01 -0.01 0.01 0.17 -0.08 0.00 0.05 -0.03 -0.01 9 1 -0.01 0.04 0.00 0.01 0.22 -0.01 0.01 0.08 0.05 10 1 0.06 -0.01 0.01 0.34 -0.03 0.02 0.04 0.05 0.03 11 1 0.03 -0.01 0.01 0.40 -0.12 0.00 0.22 -0.09 0.02 10 11 12 A A A Frequencies -- 726.4176 1008.1106 1149.9493 Red. masses -- 6.2450 1.7680 1.2880 Frc consts -- 1.9416 1.0587 1.0035 IR Inten -- 6.6474 37.7900 4.6391 Raman Activ -- 17.4423 1.9738 2.9722 Depolar (P) -- 0.1216 0.6250 0.7201 Depolar (U) -- 0.2168 0.7693 0.8373 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.21 -0.01 0.11 0.10 0.02 -0.01 0.03 -0.02 2 7 0.19 -0.26 -0.01 0.05 0.05 -0.01 -0.03 -0.05 0.01 3 1 0.14 -0.04 0.09 0.18 -0.53 -0.11 -0.09 0.24 0.04 4 16 0.09 0.23 0.00 -0.01 -0.03 0.00 -0.01 0.00 0.00 5 1 0.38 -0.33 0.01 -0.42 0.28 0.10 0.25 -0.19 -0.08 6 7 -0.20 -0.18 0.02 0.01 -0.11 -0.01 0.04 0.05 0.05 7 1 -0.35 -0.13 -0.07 0.15 -0.19 0.14 0.38 -0.04 0.03 8 6 -0.18 0.10 0.00 -0.14 0.06 -0.01 -0.06 -0.04 -0.09 9 1 -0.32 0.35 -0.01 -0.29 0.37 0.01 -0.15 0.24 0.19 10 1 0.00 0.11 0.00 0.05 0.15 0.04 -0.07 0.39 0.15 11 1 0.04 0.05 -0.01 0.16 -0.01 -0.01 0.47 -0.36 0.10 13 14 15 A A A Frequencies -- 1163.5681 1194.8663 1324.0416 Red. masses -- 1.3145 3.1535 2.7053 Frc consts -- 1.0485 2.6526 2.7943 IR Inten -- 15.4303 17.9585 125.7040 Raman Activ -- 3.4167 2.6925 1.5393 Depolar (P) -- 0.4604 0.6855 0.7391 Depolar (U) -- 0.6305 0.8134 0.8500 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.01 -0.05 0.11 0.00 -0.16 0.28 -0.02 2 7 0.02 0.03 -0.01 0.14 -0.05 0.00 0.08 -0.13 0.01 3 1 0.07 -0.18 -0.04 0.25 -0.49 -0.08 0.10 -0.22 0.03 4 16 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 5 1 -0.16 0.13 0.08 -0.15 0.08 0.05 0.32 -0.28 -0.09 6 7 -0.06 -0.03 0.04 -0.21 0.19 0.00 -0.03 -0.07 -0.01 7 1 -0.22 0.00 0.06 -0.31 0.22 0.02 0.55 -0.24 0.01 8 6 0.07 0.04 -0.11 0.10 -0.22 0.01 0.06 0.10 0.02 9 1 0.31 -0.32 0.23 -0.12 0.19 0.00 0.20 -0.20 -0.05 10 1 -0.56 0.35 0.08 0.33 -0.06 0.07 -0.20 -0.13 -0.09 11 1 -0.02 -0.29 0.23 0.36 -0.19 -0.07 -0.28 0.10 0.08 16 17 18 A A A Frequencies -- 1421.1144 1498.3734 1508.1530 Red. masses -- 1.9153 1.1365 1.2338 Frc consts -- 2.2790 1.5034 1.6535 IR Inten -- 160.2856 35.2231 30.5105 Raman Activ -- 3.8889 15.6837 9.6790 Depolar (P) -- 0.5812 0.6914 0.7309 Depolar (U) -- 0.7352 0.8176 0.8445 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.13 0.00 -0.06 -0.04 0.00 -0.06 -0.08 0.00 2 7 -0.06 -0.03 0.00 0.02 0.01 0.00 0.02 0.02 0.00 3 1 -0.14 0.32 0.06 0.04 -0.08 -0.01 0.04 -0.08 -0.02 4 16 -0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.00 5 1 0.27 -0.17 -0.05 -0.07 0.05 0.01 -0.11 0.07 0.02 6 7 -0.07 -0.05 -0.01 0.03 0.01 -0.01 0.01 0.03 0.01 7 1 -0.43 0.04 0.03 0.17 -0.02 -0.01 0.36 -0.07 -0.01 8 6 0.08 -0.06 0.00 0.03 -0.03 -0.04 0.07 -0.05 0.04 9 1 -0.20 0.43 -0.01 -0.05 0.35 0.60 -0.22 0.34 -0.45 10 1 -0.31 0.09 0.07 0.23 0.14 0.06 -0.60 0.12 0.12 11 1 -0.40 0.09 -0.03 -0.62 0.03 0.05 -0.08 0.19 -0.16 19 20 21 A A A Frequencies -- 1531.9995 1578.6126 1667.8592 Red. masses -- 1.1136 1.8071 1.1760 Frc consts -- 1.5400 2.6532 1.9274 IR Inten -- 12.6326 181.2094 116.8031 Raman Activ -- 6.7980 7.8409 4.6350 Depolar (P) -- 0.7106 0.7320 0.4357 Depolar (U) -- 0.8308 0.8453 0.6069 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 0.00 -0.15 0.05 0.01 -0.02 0.04 0.01 2 7 -0.01 0.01 0.00 0.03 -0.02 0.00 0.07 -0.08 0.02 3 1 -0.01 0.05 -0.01 0.05 -0.12 -0.02 -0.05 0.66 -0.24 4 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.05 0.03 0.00 0.02 -0.02 0.01 -0.68 0.14 -0.11 6 7 -0.04 0.03 0.00 0.19 -0.02 0.01 0.00 -0.01 0.00 7 1 0.22 -0.05 0.01 -0.73 0.25 -0.03 0.01 -0.01 0.01 8 6 0.03 0.05 -0.01 -0.02 0.00 -0.02 0.00 0.00 0.00 9 1 -0.09 0.23 -0.02 -0.21 0.31 -0.10 0.01 -0.02 0.00 10 1 -0.10 -0.57 -0.31 -0.22 -0.15 -0.08 0.00 0.02 0.01 11 1 -0.05 -0.46 0.47 0.03 -0.23 0.17 0.00 0.02 -0.01 22 23 24 A A A Frequencies -- 3055.5844 3126.4042 3161.7896 Red. masses -- 1.0390 1.0984 1.1040 Frc consts -- 5.7154 6.3259 6.5025 IR Inten -- 38.5219 25.7413 10.4185 Raman Activ -- 128.7269 76.8803 50.6669 Depolar (P) -- 0.0509 0.5577 0.7500 Depolar (U) -- 0.0968 0.7160 0.8571 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.01 8 6 -0.03 0.03 -0.03 -0.04 -0.02 0.08 0.05 0.07 0.04 9 1 0.40 0.21 -0.08 0.60 0.32 -0.10 -0.48 -0.26 0.10 10 1 0.01 -0.37 0.72 -0.01 0.26 -0.50 0.01 0.03 -0.03 11 1 -0.06 -0.24 -0.27 -0.08 -0.31 -0.30 -0.13 -0.56 -0.59 25 26 27 A A A Frequencies -- 3539.8115 3582.3901 3672.5928 Red. masses -- 1.0505 1.0761 1.0970 Frc consts -- 7.7558 8.1364 8.7177 IR Inten -- 18.1917 14.7747 36.6603 Raman Activ -- 185.8881 139.5568 62.2865 Depolar (P) -- 0.2243 0.2441 0.7449 Depolar (U) -- 0.3665 0.3924 0.8538 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 1 -0.47 -0.10 -0.05 -0.03 0.00 0.00 0.85 0.17 0.12 4 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.28 0.74 -0.36 0.01 0.04 -0.02 0.15 0.40 -0.20 6 7 0.00 0.00 0.00 -0.02 -0.07 -0.02 0.00 0.00 0.00 7 1 -0.01 -0.05 -0.01 0.26 0.93 0.25 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.01 0.01 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 1 and mass 1.00783 Atom 4 has atomic number 16 and mass 31.97207 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Molecular mass: 90.02517 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 348.85690 493.62562 829.20996 X 0.99044 -0.13781 0.00590 Y 0.13785 0.99043 -0.00658 Z -0.00494 0.00733 0.99996 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24828 0.17546 0.10445 Rotational constants (GHZ): 5.17330 3.65609 2.17646 Zero-point vibrational energy 235837.8 (Joules/Mol) 56.36659 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 159.89 246.73 370.04 501.20 602.53 (Kelvin) 614.53 810.03 828.63 927.11 1045.15 1450.44 1654.52 1674.11 1719.14 1905.00 2044.66 2155.82 2169.89 2204.20 2271.27 2399.67 4396.30 4498.19 4549.10 5092.99 5154.25 5284.04 Zero-point correction= 0.089826 (Hartree/Particle) Thermal correction to Energy= 0.096118 Thermal correction to Enthalpy= 0.097062 Thermal correction to Gibbs Free Energy= 0.059936 Sum of electronic and zero-point Energies= -587.435127 Sum of electronic and thermal Energies= -587.428834 Sum of electronic and thermal Enthalpies= -587.427890 Sum of electronic and thermal Free Energies= -587.465016 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 60.315 21.458 78.138 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.405 Rotational 0.889 2.981 26.460 Vibrational 58.538 15.496 12.274 Vibration 1 0.607 1.940 3.249 Vibration 2 0.626 1.878 2.419 Vibration 3 0.667 1.751 1.681 Vibration 4 0.726 1.579 1.174 Vibration 5 0.782 1.429 0.896 Vibration 6 0.789 1.411 0.868 Vibration 7 0.919 1.111 0.518 Vibration 8 0.932 1.083 0.493 Q Log10(Q) Ln(Q) Total Bot 0.269933D-27 -27.568745 -63.479381 Total V=0 0.560021D+14 13.748204 31.656410 Vib (Bot) 0.594365D-40 -40.225947 -92.623666 Vib (Bot) 1 0.184253D+01 0.265413 0.611137 Vib (Bot) 2 0.117461D+01 0.069894 0.160937 Vib (Bot) 3 0.756237D+00 -0.121342 -0.279400 Vib (Bot) 4 0.530198D+00 -0.275562 -0.634505 Vib (Bot) 5 0.419680D+00 -0.377082 -0.868263 Vib (Bot) 6 0.408855D+00 -0.388431 -0.894396 Vib (Bot) 7 0.275253D+00 -0.560269 -1.290066 Vib (Bot) 8 0.265664D+00 -0.575667 -1.325522 Vib (V=0) 0.123311D+02 1.091002 2.512125 Vib (V=0) 1 0.240916D+01 0.381866 0.879279 Vib (V=0) 2 0.177660D+01 0.249590 0.574702 Vib (V=0) 3 0.140658D+01 0.148166 0.341164 Vib (V=0) 4 0.122877D+01 0.089472 0.206016 Vib (V=0) 5 0.115279D+01 0.061749 0.142183 Vib (V=0) 6 0.114588D+01 0.059139 0.136174 Vib (V=0) 7 0.107076D+01 0.029691 0.068366 Vib (V=0) 8 0.106620D+01 0.027837 0.064097 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.335738D+08 7.526001 17.329258 Rotational 0.135270D+06 5.131201 11.815027 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000093192 -0.000150297 -0.000002700 2 7 0.000035391 0.000035668 -0.000003387 3 1 -0.000027762 0.000002648 0.000002225 4 16 0.000073703 0.000045107 -0.000003352 5 1 0.000018418 -0.000004627 -0.000002164 6 7 -0.000009233 0.000085514 0.000018345 7 1 -0.000007960 -0.000003983 -0.000004110 8 6 0.000001845 -0.000044268 -0.000026617 9 1 -0.000003012 0.000026608 0.000000075 10 1 -0.000005462 0.000012720 0.000015240 11 1 0.000017265 -0.000005088 0.000006445 ------------------------------------------------------------------- Cartesian Forces: Max 0.000150297 RMS 0.000040621 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000093( 1) -0.000150( 12) -0.000003( 23) 2 N 0.000035( 2) 0.000036( 13) -0.000003( 24) 3 H -0.000028( 3) 0.000003( 14) 0.000002( 25) 4 S 0.000074( 4) 0.000045( 15) -0.000003( 26) 5 H 0.000018( 5) -0.000005( 16) -0.000002( 27) 6 N -0.000009( 6) 0.000086( 17) 0.000018( 28) 7 H -0.000008( 7) -0.000004( 18) -0.000004( 29) 8 C 0.000002( 8) -0.000044( 19) -0.000027( 30) 9 H -0.000003( 9) 0.000027( 20) 0.000000( 31) 10 H -0.000005( 10) 0.000013( 21) 0.000015( 32) 11 H 0.000017( 11) -0.000005( 22) 0.000006( 33) ------------------------------------------------------------------------ Internal Forces: Max 0.000150297 RMS 0.000040621 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 --- 0.00060 0.00331 0.00664 0.01192 0.01349 Eigenvalues --- 0.02600 0.02908 0.05516 0.06692 0.08119 Eigenvalues --- 0.09351 0.10689 0.12625 0.12897 0.18018 Eigenvalues --- 0.19597 0.21101 0.27715 0.40908 0.60636 Eigenvalues --- 0.70673 0.77034 0.81842 0.96138 1.09925 Eigenvalues --- 1.12212 1.19567 Angle between quadratic step and forces= 84.97 degrees. Linear search not attempted -- first point. TrRot= 0.000007 -0.000059 -0.001679 0.439526 0.001003 -0.439534 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.13415 -0.00009 0.00000 -0.00027 -0.00024 0.13392 Y1 -0.92363 -0.00015 0.00000 -0.00015 -0.00020 -0.92383 Z1 0.03341 0.00000 0.00000 -0.00024 -0.00165 0.03176 X2 0.36861 0.00004 0.00000 0.00040 0.00063 0.36924 Y2 -3.50411 0.00004 0.00000 0.00016 0.00022 -3.50389 Z2 0.27471 0.00000 0.00000 0.00040 -0.00012 0.27458 X3 2.14418 -0.00003 0.00000 0.00029 0.00026 2.14443 Y3 -4.15244 0.00000 0.00000 0.00050 0.00042 -4.15202 Z3 -0.00090 0.00000 0.00000 -0.00077 -0.00262 -0.00352 X4 2.66440 0.00007 0.00000 0.00023 0.00014 2.66454 Y4 0.98142 0.00005 0.00000 -0.00033 -0.00046 0.98096 Z4 -0.11174 0.00000 0.00000 -0.00317 -0.00769 -0.11943 X5 -1.00879 0.00002 0.00000 0.00009 -0.00035 -1.00915 Y5 -4.61543 0.00000 0.00000 -0.00075 -0.00100 -4.61642 Z5 -0.46119 0.00000 0.00000 0.00240 0.00361 -0.45758 X6 -2.29633 -0.00001 0.00000 -0.00018 -0.00019 -2.29652 Y6 -0.09561 0.00009 0.00000 0.00024 0.00019 -0.09541 Z6 -0.02315 0.00002 0.00000 0.00171 0.00216 -0.02099 X7 -3.64307 -0.00001 0.00000 -0.00013 0.00037 -3.64270 Y7 -1.32421 0.00000 0.00000 0.00021 0.00042 -1.32379 Z7 0.55775 0.00000 0.00000 0.00186 0.00405 0.56179 X8 -2.98695 0.00000 0.00000 -0.00034 -0.00033 -2.98727 Y8 2.56567 -0.00004 0.00000 0.00004 0.00000 2.56567 Z8 -0.02462 -0.00003 0.00000 0.00092 0.00085 -0.02377 X9 -5.02826 0.00000 0.00000 0.00139 0.00113 -5.02713 Y9 2.69976 0.00003 0.00000 0.00102 0.00087 2.70063 Z9 -0.31392 0.00000 0.00000 -0.01107 -0.00934 -0.32326 X10 -2.47377 -0.00001 0.00000 -0.01106 -0.00943 -2.48320 Y10 3.49880 0.00001 0.00000 -0.00171 -0.00100 3.49780 Z10 1.75334 0.00002 0.00000 0.00508 0.00417 1.75750 X11 -2.00983 0.00002 0.00000 0.00938 0.00801 -2.00182 Y11 3.53656 -0.00001 0.00000 0.00124 0.00054 3.53709 Z11 -1.56092 0.00001 0.00000 0.00797 0.00659 -1.55432 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Sun Dec 26 15:31:57 2010.