Entering Gaussian System, Link 0=g03 Input=a0018.gjf Output=a0018.log Initial command: l1.exe .\gxx.inp a0018.log /scrdir=.\ Entering Link 1 = l1.exe PID= 5576. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision B.04, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 17-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # b3lyp/6-31g* pop=full gfprint freq=raman ------------------------------------------ 1/10=4,30=1,38=1121/1,3,6; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; ---------------------- Vinylamine (CH2=CHNH2) ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.44376 0.02029 -1.18737 C -0.40728 0.02917 0.15117 N 0.73502 0.03518 0.95613 H -1.38686 0.11118 -1.71337 H 0.45896 -0.04848 -1.79018 H -1.3308 0.1057 0.72314 H 1.58372 -0.24296 0.47473 H 0.63604 -0.46845 1.82999 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 -0.443756 0.020286 -1.187372 2 6 0 -0.407283 0.029169 0.151166 3 7 0 0.735023 0.035183 0.956134 4 1 0 -1.386856 0.111175 -1.713372 5 1 0 0.458962 -0.048485 -1.790183 6 1 0 -1.330803 0.105704 0.723141 7 1 0 1.583721 -0.242960 0.474728 8 1 0 0.636042 -0.468449 1.829990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339064 0.000000 3 N 2.446295 1.397452 0.000000 4 H 1.083686 2.107793 3.410925 0.000000 5 H 1.087663 2.127262 2.761424 1.854302 0.000000 6 H 2.108129 1.088992 2.080120 2.437164 3.089309 7 H 2.634870 2.035397 1.014595 3.706416 2.536281 8 H 3.241805 2.038284 1.013444 4.121104 3.648750 6 7 8 6 H 0.000000 7 H 2.945798 0.000000 8 H 2.328787 1.669034 0.000000 Stoichiometry C2H5N Framework group C1[X(C2H5N)] Deg. of freedom 18 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 -1.252249 -0.196741 0.018677 2 6 0 -0.069033 0.429898 -0.001731 3 7 0 1.191324 -0.166833 -0.092753 4 1 0 -2.175961 0.369539 -0.002727 5 1 0 -1.332263 -1.281412 0.028424 6 1 0 -0.026374 1.517939 -0.017567 7 1 0 1.198971 -1.156913 0.128802 8 1 0 1.924054 0.319733 0.410663 --------------------------------------------------------------------- Rotational constants (GHZ): 56.6147587 9.9502031 8.5454471 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -2.366407902511 -0.371785684360 0.035293707473 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 -2.366407902511 -0.371785684360 0.035293707473 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 -2.366407902511 -0.371785684360 0.035293707473 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.366407902511 -0.371785684360 0.035293707473 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -0.130453384353 0.812389722278 -0.003271684266 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -0.130453384353 0.812389722278 -0.003271684266 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -0.130453384353 0.812389722278 -0.003271684266 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -0.130453384353 0.812389722278 -0.003271684266 0.8000000000D+00 0.1000000000D+01 Atom N3 Shell 9 S 6 bf 31 - 31 2.251275792641 -0.315268988448 -0.175276848696 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 Atom N3 Shell 10 SP 3 bf 32 - 35 2.251275792641 -0.315268988448 -0.175276848696 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 Atom N3 Shell 11 SP 1 bf 36 - 39 2.251275792641 -0.315268988448 -0.175276848696 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N3 Shell 12 D 1 bf 40 - 45 2.251275792641 -0.315268988448 -0.175276848696 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 -4.111971092402 0.698327643651 -0.005153793342 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 -4.111971092402 0.698327643651 -0.005153793342 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 -2.517613048537 -2.421517896401 0.053714280088 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 -2.517613048537 -2.421517896401 0.053714280088 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 -0.049840321273 2.868488942096 -0.033196852642 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 -0.049840321273 2.868488942096 -0.033196852642 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 2.265726541650 -2.186248013219 0.243400794250 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 2.265726541650 -2.186248013219 0.243400794250 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 21 S 3 bf 54 - 54 3.635935093257 0.604208015499 0.776041373274 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 22 S 1 bf 55 - 55 3.635935093257 0.604208015499 0.776041373274 0.1612777588D+00 0.1000000000D+01 There are 55 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. 55 basis functions, 104 primitive gaussians, 55 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 71.3247924798 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 55 RedAO= T NBF= 55 NBsUse= 55 1.00D-06 NBFU= 55 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 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) 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) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 1794950. 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) = -133.942723460 A.U. after 13 cycles Convg = 0.3675D-08 -V/T = 2.0100 S**2 = 0.0000 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 55 NOA= 12 NOB= 12 NVA= 43 NVB= 43 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 1617708. There are 27 degrees of freedom in the 1st order CPHF. 24 vectors were produced by pass 0. AX will form 24 AO Fock derivatives at one time. 24 vectors were produced by pass 1. 24 vectors were produced by pass 2. 24 vectors were produced by pass 3. 24 vectors were produced by pass 4. 8 vectors were produced by pass 5. 2 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 1.46D-15 Conv= 1.00D-12. Inverted reduced A of dimension 130 with in-core refinement. Isotropic polarizability for W= 0.000000 27.85 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.33589 -10.21132 -10.15382 -0.90102 -0.72081 Alpha occ. eigenvalues -- -0.57638 -0.51321 -0.45785 -0.40429 -0.36080 Alpha occ. eigenvalues -- -0.32835 -0.20078 Alpha virt. eigenvalues -- 0.05121 0.08431 0.12068 0.14987 0.17663 Alpha virt. eigenvalues -- 0.20162 0.32380 0.37128 0.50960 0.56302 Alpha virt. eigenvalues -- 0.58021 0.64568 0.65343 0.69600 0.71963 Alpha virt. eigenvalues -- 0.80023 0.86834 0.87096 0.89394 0.91257 Alpha virt. eigenvalues -- 0.96365 1.01837 1.10572 1.16328 1.35423 Alpha virt. eigenvalues -- 1.41216 1.52829 1.73068 1.76923 1.87304 Alpha virt. eigenvalues -- 1.95073 2.07210 2.10370 2.25829 2.28780 Alpha virt. eigenvalues -- 2.44003 2.51330 2.56615 2.78782 2.91432 Alpha virt. eigenvalues -- 3.77795 4.12595 4.32106 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -14.33589 -10.21132 -10.15382 -0.90102 -0.72081 1 1 C 1S 0.00000 0.00697 0.99268 -0.03312 -0.16061 2 2S 0.00006 -0.00026 0.04934 0.06157 0.30728 3 2PX -0.00002 -0.00031 0.00012 0.03962 0.07580 4 2PY 0.00000 -0.00017 0.00004 0.01067 0.05085 5 2PZ -0.00001 0.00000 -0.00005 -0.00077 -0.00346 6 3S -0.00021 0.00512 -0.01331 0.04853 0.23933 7 3PX -0.00014 0.00212 -0.00105 0.01647 0.00582 8 3PY 0.00004 0.00101 -0.00045 -0.00757 -0.00279 9 3PZ -0.00003 -0.00006 0.00007 -0.00039 -0.00115 10 4XX -0.00006 -0.00025 -0.00926 0.00480 0.00518 11 4YY 0.00000 -0.00029 -0.00940 -0.00111 0.00336 12 4ZZ 0.00000 -0.00022 -0.00979 -0.00398 -0.01700 13 4XY 0.00001 -0.00001 0.00014 0.00194 0.00328 14 4XZ 0.00000 0.00000 0.00000 -0.00013 -0.00030 15 4YZ -0.00001 -0.00001 -0.00001 -0.00006 -0.00060 16 2 C 1S 0.00002 0.99274 -0.00747 -0.10215 -0.12712 17 2S 0.00021 0.04877 -0.00090 0.20046 0.25613 18 2PX 0.00026 0.00058 0.00037 0.09272 -0.15599 19 2PY -0.00012 -0.00017 0.00025 -0.05300 -0.02335 20 2PZ -0.00004 -0.00008 0.00000 -0.00208 -0.00257 21 3S -0.00032 -0.01283 0.00486 0.07470 0.17651 22 3PX -0.00029 0.00144 -0.00180 -0.00029 -0.03179 23 3PY -0.00007 0.00082 -0.00116 0.02146 0.01388 24 3PZ 0.00015 0.00010 0.00002 0.00054 0.00361 25 4XX 0.00006 -0.00890 -0.00029 0.01152 -0.00423 26 4YY 0.00001 -0.00930 -0.00019 -0.00130 0.00124 27 4ZZ -0.00003 -0.00966 -0.00008 -0.01375 -0.01253 28 4XY -0.00002 -0.00003 -0.00005 -0.00967 0.01169 29 4XZ -0.00002 -0.00003 0.00001 -0.00019 -0.00076 30 4YZ 0.00000 0.00000 0.00000 0.00030 0.00006 31 3 N 1S 0.99266 -0.00015 0.00000 -0.18635 0.07085 32 2S 0.03473 -0.00006 -0.00004 0.38764 -0.15549 33 2PX -0.00019 0.00030 0.00002 -0.04611 -0.09905 34 2PY -0.00007 -0.00010 0.00000 0.00959 0.03237 35 2PZ 0.00087 0.00000 0.00001 0.06746 -0.04554 36 3S 0.00413 0.00158 -0.00027 0.39758 -0.16630 37 3PX 0.00007 -0.00037 0.00001 -0.02176 -0.05266 38 3PY 0.00006 -0.00038 0.00010 0.00063 0.01565 39 3PZ -0.00027 -0.00010 -0.00006 0.03516 -0.02305 40 4XX -0.00832 -0.00057 0.00009 0.00509 0.00783 41 4YY -0.00826 -0.00026 0.00003 0.00735 -0.00643 42 4ZZ -0.00830 0.00002 -0.00004 -0.01129 -0.00014 43 4XY 0.00002 0.00034 -0.00002 0.00095 -0.00623 44 4XZ 0.00003 0.00004 -0.00001 0.00571 -0.00780 45 4YZ 0.00000 -0.00006 0.00000 0.00136 0.00022 46 4 H 1S 0.00000 -0.00009 -0.00033 0.01034 0.09239 47 2S -0.00006 0.00009 0.00215 0.00522 0.02519 48 5 H 1S 0.00001 -0.00011 -0.00033 0.01288 0.08549 49 2S 0.00006 0.00007 0.00221 -0.00076 0.01653 50 6 H 1S 0.00000 -0.00034 -0.00005 0.03959 0.07535 51 2S 0.00006 0.00198 0.00008 -0.00314 0.01486 52 7 H 1S 0.00028 -0.00007 -0.00001 0.11486 -0.07102 53 2S -0.00044 -0.00007 0.00008 0.00300 -0.01017 54 8 H 1S 0.00027 0.00003 0.00002 0.11579 -0.08697 55 2S -0.00046 0.00026 0.00010 0.00462 -0.01715 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.57638 -0.51321 -0.45785 -0.40429 -0.36080 1 1 C 1S 0.10471 -0.03997 -0.02631 -0.00792 -0.01476 2 2S -0.20659 0.07926 0.05303 0.01459 0.03195 3 2PX 0.07944 -0.14466 -0.09951 0.38502 -0.03224 4 2PY 0.07361 0.04857 -0.26358 -0.04048 0.34034 5 2PZ -0.00188 0.00759 -0.00279 0.02553 -0.02794 6 3S -0.18080 0.09917 0.07792 0.03580 0.03160 7 3PX 0.03249 -0.05201 -0.03076 0.14841 -0.01695 8 3PY 0.02669 0.02434 -0.09141 -0.01835 0.11373 9 3PZ -0.00392 0.00266 -0.00343 0.01348 -0.01483 10 4XX 0.00196 -0.00243 -0.00295 -0.00356 0.01774 11 4YY -0.00620 0.00504 0.00842 -0.00573 -0.02242 12 4ZZ 0.01000 -0.00339 -0.00229 -0.00075 -0.00093 13 4XY 0.00841 -0.00513 -0.00691 0.01473 -0.01112 14 4XZ -0.00081 0.00138 -0.00058 0.00121 -0.00126 15 4YZ -0.00003 0.00011 -0.00019 0.00100 -0.00063 16 2 C 1S -0.10459 0.02754 0.03174 -0.02770 0.00479 17 2S 0.22142 -0.06267 -0.06188 0.06055 -0.00326 18 2PX 0.15185 -0.05818 0.27106 -0.22892 -0.02763 19 2PY 0.14241 0.19618 -0.16481 -0.21018 -0.27420 20 2PZ -0.01529 0.03034 -0.02426 0.06886 -0.04213 21 3S 0.17969 -0.03577 -0.07673 0.03238 -0.03924 22 3PX 0.04587 0.00101 0.07755 -0.04446 -0.04314 23 3PY 0.05906 0.05457 -0.06065 -0.05336 -0.07498 24 3PZ 0.00298 0.00845 -0.00407 0.03057 -0.02196 25 4XX -0.00477 0.00781 0.01375 -0.00179 0.02277 26 4YY 0.00395 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4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 N 1S 0.00044 -0.00041 -0.00006 -0.00003 -0.00016 32 2S -0.00708 0.00446 0.00089 0.00028 0.00321 33 2PX 0.01187 0.00394 0.00306 -0.00028 0.00063 34 2PY 0.00242 0.00532 -0.00140 0.00000 0.00265 35 2PZ -0.00030 -0.00038 -0.00019 0.00573 -0.00002 36 3S -0.02129 0.00278 0.00575 0.00002 0.00618 37 3PX 0.01637 0.00052 0.00348 -0.00021 0.00059 38 3PY 0.00245 0.00577 -0.00366 -0.00008 0.00214 39 3PZ -0.00068 -0.00064 -0.00030 0.00273 -0.00005 40 4XX 0.00166 -0.00014 0.00046 0.00006 0.00013 41 4YY -0.00029 0.00000 -0.00040 0.00003 -0.00015 42 4ZZ -0.00058 -0.00032 -0.00016 -0.00003 -0.00004 43 4XY 0.00038 0.00006 0.00020 0.00000 -0.00010 44 4XZ 0.00005 0.00001 0.00001 0.00110 -0.00001 45 4YZ 0.00001 0.00001 0.00000 0.00015 0.00002 46 4 H 1S -0.00281 0.00176 -0.00001 0.00000 0.00019 47 2S -0.00943 0.00101 -0.00001 0.00000 0.00118 48 5 H 1S -0.00171 -0.00338 -0.00027 0.00000 -0.00003 49 2S -0.00479 -0.00814 -0.00480 -0.00001 -0.00063 50 6 H 1S 0.04188 0.00036 0.04573 0.00001 -0.00152 51 2S 0.03453 0.00046 0.04038 0.00003 -0.00423 52 7 H 1S -0.00240 -0.00302 -0.00296 -0.00003 -0.00007 53 2S -0.00112 -0.00243 -0.00743 -0.00004 -0.00089 54 8 H 1S -0.00353 -0.00267 -0.00009 -0.00050 0.00019 55 2S -0.00502 -0.00591 -0.00005 -0.00192 0.00032 26 27 28 29 30 26 4YY 0.00238 27 4ZZ 0.00003 0.00116 28 4XY 0.00000 0.00000 0.00150 29 4XZ 0.00000 0.00000 0.00000 0.00196 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00017 31 3 N 1S 0.00001 0.00000 -0.00011 -0.00001 0.00000 32 2S -0.00042 -0.00021 0.00171 0.00014 0.00002 33 2PX -0.00045 -0.00065 0.00332 -0.00005 0.00001 34 2PY -0.00001 -0.00013 -0.00002 0.00004 0.00000 35 2PZ 0.00001 0.00001 0.00004 0.00323 0.00034 36 3S -0.00249 -0.00079 0.00122 0.00015 0.00001 37 3PX -0.00105 -0.00202 0.00067 -0.00006 0.00000 38 3PY -0.00082 -0.00030 0.00019 0.00002 0.00000 39 3PZ 0.00003 -0.00003 0.00003 0.00418 0.00036 40 4XX -0.00015 -0.00005 -0.00008 0.00001 0.00000 41 4YY 0.00005 0.00001 0.00000 0.00001 0.00000 42 4ZZ 0.00001 0.00001 -0.00003 0.00001 0.00000 43 4XY 0.00000 -0.00003 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00002 -0.00005 0.00003 45 4YZ 0.00000 0.00000 0.00000 -0.00002 0.00000 46 4 H 1S -0.00001 0.00000 0.00000 0.00000 0.00000 47 2S -0.00042 0.00003 -0.00002 0.00000 0.00000 48 5 H 1S 0.00010 0.00000 0.00008 0.00000 0.00000 49 2S 0.00119 0.00008 0.00023 0.00000 0.00000 50 6 H 1S 0.00843 -0.00070 0.00007 0.00000 0.00000 51 2S 0.00747 -0.00052 0.00001 0.00000 0.00000 52 7 H 1S 0.00016 0.00000 0.00012 0.00000 0.00000 53 2S 0.00120 0.00008 0.00007 0.00001 0.00000 54 8 H 1S -0.00001 0.00000 -0.00001 0.00005 0.00000 55 2S -0.00023 0.00010 -0.00004 0.00014 0.00000 31 32 33 34 35 31 3 N 1S 2.05843 32 2S -0.02580 0.39342 33 2PX 0.00000 0.00000 0.48269 34 2PY 0.00000 0.00000 0.00000 0.47941 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.65112 36 3S -0.03358 0.33492 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.13683 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.12311 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.26670 40 4XX -0.00089 0.00101 0.00000 0.00000 0.00000 41 4YY -0.00104 0.00532 0.00000 0.00000 0.00000 42 4ZZ -0.00049 -0.00961 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00006 0.00024 0.00000 0.00000 48 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 2S 0.00001 -0.00023 -0.00060 0.00016 -0.00001 50 6 H 1S 0.00000 -0.00013 -0.00013 -0.00028 0.00000 51 2S 0.00019 -0.00292 -0.00228 -0.00491 -0.00003 52 7 H 1S -0.00170 0.02687 0.00000 0.09051 0.00425 53 2S 0.00021 -0.00369 0.00000 0.03360 0.00149 54 8 H 1S -0.00174 0.02732 0.04904 0.02276 0.02281 55 2S 0.00016 -0.00340 0.01741 0.00846 0.00983 36 37 38 39 40 36 3S 0.50315 37 3PX 0.00000 0.15570 38 3PY 0.00000 0.00000 0.11796 39 3PZ 0.00000 0.00000 0.00000 0.41311 40 4XX 0.00199 0.00000 0.00000 0.00000 0.00090 41 4YY 0.00585 0.00000 0.00000 0.00000 -0.00017 42 4ZZ -0.01260 0.00000 0.00000 0.00000 -0.00006 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S 0.00005 0.00011 0.00001 0.00000 0.00000 47 2S 0.00119 0.00235 0.00006 0.00004 -0.00002 48 5 H 1S -0.00047 -0.00063 -0.00002 -0.00001 0.00000 49 2S -0.00428 -0.00389 0.00063 -0.00009 -0.00007 50 6 H 1S -0.00458 -0.00211 -0.00361 0.00001 -0.00003 51 2S -0.01730 -0.00742 -0.01244 -0.00009 -0.00051 52 7 H 1S 0.03963 -0.00003 0.07642 0.00584 -0.00111 53 2S -0.01820 -0.00001 0.04643 0.00375 -0.00209 54 8 H 1S 0.03915 0.03802 0.01819 0.02424 0.00075 55 2S -0.01607 0.02009 0.01077 0.01931 0.00078 41 42 43 44 45 41 4YY 0.00156 42 4ZZ -0.00017 0.00171 43 4XY 0.00000 0.00000 0.00052 44 4XZ 0.00000 0.00000 0.00000 0.00162 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00115 46 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 0.00000 48 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 2S 0.00008 0.00001 -0.00001 0.00000 0.00000 50 6 H 1S 0.00012 0.00000 0.00010 0.00000 0.00000 51 2S 0.00107 0.00004 0.00023 0.00000 -0.00001 52 7 H 1S 0.00701 -0.00043 0.00000 0.00000 0.00177 53 2S 0.00374 0.00022 0.00000 0.00000 0.00023 54 8 H 1S -0.00085 0.00121 0.00163 0.00312 0.00139 55 2S -0.00177 0.00232 0.00019 0.00035 0.00016 46 47 48 49 50 46 4 H 1S 0.21264 47 2S 0.10663 0.13365 48 5 H 1S -0.00047 -0.00752 0.21291 49 2S -0.00801 -0.02465 0.11197 0.15113 50 6 H 1S -0.00002 -0.00106 0.00000 0.00042 0.21801 51 2S -0.00105 -0.00479 0.00042 0.00482 0.11173 52 7 H 1S 0.00000 0.00001 0.00000 0.00048 0.00000 53 2S -0.00001 -0.00013 0.00069 0.00475 0.00060 54 8 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00003 55 2S 0.00000 -0.00017 0.00001 0.00001 -0.00066 51 52 53 54 55 51 2S 0.15054 52 7 H 1S 0.00057 0.20636 53 2S 0.00494 0.07233 0.07504 54 8 H 1S -0.00116 -0.00115 -0.00838 0.20705 55 2S -0.00311 -0.00805 -0.01313 0.07360 0.07587 Gross orbital populations: 1 1 1 C 1S 1.99160 2 2S 0.68741 3 2PX 0.73984 4 2PY 0.72011 5 2PZ 0.62867 6 3S 0.57219 7 3PX 0.25553 8 3PY 0.24824 9 3PZ 0.52715 10 4XX 0.00903 11 4YY 0.01343 12 4ZZ -0.02613 13 4XY 0.00909 14 4XZ 0.00351 15 4YZ 0.00099 16 2 C 1S 1.99168 17 2S 0.71642 18 2PX 0.72480 19 2PY 0.73886 20 2PZ 0.56885 21 3S 0.42355 22 3PX 0.12260 23 3PY 0.20318 24 3PZ 0.40562 25 4XX 0.00610 26 4YY 0.01328 27 4ZZ -0.02690 28 4XY 0.01358 29 4XZ 0.01568 30 4YZ 0.00156 31 3 N 1S 1.99164 32 2S 0.77780 33 2PX 0.78945 34 2PY 0.78155 35 2PZ 0.96865 36 3S 0.85006 37 3PX 0.41082 38 3PY 0.39588 39 3PZ 0.72554 40 4XX 0.00733 41 4YY 0.01915 42 4ZZ -0.01978 43 4XY 0.00544 44 4XZ 0.00854 45 4YZ 0.00518 46 4 H 1S 0.52768 47 2S 0.33989 48 5 H 1S 0.52787 49 2S 0.35432 50 6 H 1S 0.53473 51 2S 0.33147 52 7 H 1S 0.50854 53 2S 0.17574 54 8 H 1S 0.50934 55 2S 0.17366 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.057019 0.687779 -0.057212 0.371969 0.369680 -0.046539 2 C 0.687779 4.611687 0.361298 -0.020182 -0.036999 0.377847 3 N -0.057212 0.361298 6.845131 0.004092 -0.009417 -0.057005 4 H 0.371969 -0.020182 0.004092 0.559557 -0.040641 -0.006918 5 H 0.369680 -0.036999 -0.009417 -0.040641 0.587982 0.005659 6 H -0.046539 0.377847 -0.057005 -0.006918 0.005659 0.592006 7 H -0.005954 -0.031745 0.314728 -0.000130 0.005916 0.006105 8 H 0.003924 -0.030837 0.315634 -0.000180 0.000016 -0.004958 7 8 1 C -0.005954 0.003924 2 C -0.031745 -0.030837 3 N 0.314728 0.315634 4 H -0.000130 -0.000180 5 H 0.005916 0.000016 6 H 0.006105 -0.004958 7 H 0.426067 -0.030709 8 H -0.030709 0.430110 Mulliken atomic charges: 1 1 C -0.380666 2 C 0.081152 3 N -0.717248 4 H 0.132434 5 H 0.117804 6 H 0.133802 7 H 0.315722 8 H 0.317001 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.130428 2 C 0.214954 3 N -0.084526 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.295213 2 C 0.489704 3 N -0.602530 4 H 0.034614 5 H 0.018825 6 H 0.006637 7 H 0.161918 8 H 0.186045 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.241775 2 C 0.496341 3 N -0.254566 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 177.9105 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1399 Y= -0.0625 Z= 1.1404 Tot= 1.6136 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.2220 YY= -16.2130 ZZ= -21.7534 XY= -0.2867 XZ= 2.2950 YZ= -0.1260 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1741 YY= 2.1831 ZZ= -3.3572 XY= -0.2867 XZ= 2.2950 YZ= -0.1260 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.2992 YYY= -1.7611 ZZZ= 0.9331 XYY= 2.8660 XXY= 0.8327 XXZ= 4.0040 XZZ= 2.1211 YZZ= 0.0469 YYZ= 0.5258 XYZ= 0.0361 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -146.0097 YYYY= -42.3457 ZZZZ= -22.9057 XXXY= -1.2303 XXXZ= 8.2659 YYYX= -2.2651 YYYZ= -0.4428 ZZZX= 2.1172 ZZZY= -0.0537 XXYY= -31.3899 XXZZ= -33.8599 YYZZ= -12.2394 XXYZ= 0.2203 YYXZ= 0.9066 ZZXY= -0.0385 N-N= 7.132479247980D+01 E-N=-4.534150201793D+02 KE= 1.326167428705D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -14.33589 21.95772 2 (A)--O -10.21132 15.88163 3 (A)--O -10.15382 15.87878 4 (A)--O -0.90102 1.83770 5 (A)--O -0.72081 1.62039 6 (A)--O -0.57638 1.36985 7 (A)--O -0.51321 1.27680 8 (A)--O -0.45785 1.32208 9 (A)--O -0.40429 1.31024 10 (A)--O -0.36080 1.14808 11 (A)--O -0.32835 1.31832 12 (A)--O -0.20078 1.38679 13 (A)--V 0.05121 1.39699 14 (A)--V 0.08431 1.09549 15 (A)--V 0.12068 0.96227 16 (A)--V 0.14987 1.01013 17 (A)--V 0.17663 1.10424 18 (A)--V 0.20162 1.28326 19 (A)--V 0.32380 1.73415 20 (A)--V 0.37128 1.26430 21 (A)--V 0.50960 1.70383 22 (A)--V 0.56302 2.02634 23 (A)--V 0.58021 1.78137 24 (A)--V 0.64568 1.65397 25 (A)--V 0.65343 2.26674 26 (A)--V 0.69600 2.44057 27 (A)--V 0.71963 2.65483 28 (A)--V 0.80023 2.40961 29 (A)--V 0.86834 2.52153 30 (A)--V 0.87096 2.83704 31 (A)--V 0.89394 3.09110 32 (A)--V 0.91257 2.97789 33 (A)--V 0.96365 2.79192 34 (A)--V 1.01837 2.17877 35 (A)--V 1.10572 2.37018 36 (A)--V 1.16328 2.19193 37 (A)--V 1.35423 2.38671 38 (A)--V 1.41216 2.52237 39 (A)--V 1.52829 2.67366 40 (A)--V 1.73068 2.87144 41 (A)--V 1.76923 3.03696 42 (A)--V 1.87304 3.08142 43 (A)--V 1.95073 3.47250 44 (A)--V 2.07210 3.30352 45 (A)--V 2.10370 3.40984 46 (A)--V 2.25829 3.52989 47 (A)--V 2.28780 3.66531 48 (A)--V 2.44003 3.90091 49 (A)--V 2.51330 3.81689 50 (A)--V 2.56615 4.09774 51 (A)--V 2.78782 4.70590 52 (A)--V 2.91432 4.72198 53 (A)--V 3.77795 9.94601 54 (A)--V 4.12595 10.07615 55 (A)--V 4.32106 9.98710 Total kinetic energy from orbitals= 1.326167428705D+02 Exact polarizability: 42.576 3.096 28.504 0.460 0.044 12.458 Approx polarizability: 63.396 7.856 38.558 -0.768 0.047 16.694 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000042365 0.000005220 0.000056307 2 6 -0.000011967 0.000063615 0.000016620 3 7 -0.000004161 -0.000097587 -0.000015965 4 1 -0.000022748 -0.000012680 -0.000023931 5 1 -0.000006464 0.000003893 -0.000021949 6 1 0.000016672 -0.000026459 -0.000002533 7 1 -0.000012774 0.000027239 0.000002118 8 1 -0.000000923 0.000036760 -0.000010667 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097587 RMS 0.000031888 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000042( 1) 0.000005( 9) 0.000056( 17) 2 C -0.000012( 2) 0.000064( 10) 0.000017( 18) 3 N -0.000004( 3) -0.000098( 11) -0.000016( 19) 4 H -0.000023( 4) -0.000013( 12) -0.000024( 20) 5 H -0.000006( 5) 0.000004( 13) -0.000022( 21) 6 H 0.000017( 6) -0.000026( 14) -0.000003( 22) 7 H -0.000013( 7) 0.000027( 15) 0.000002( 23) 8 H -0.000001( 8) 0.000037( 16) -0.000011( 24) ------------------------------------------------------------------------ Internal Forces: Max 0.000097587 RMS 0.000031888 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. 55 basis functions, 104 primitive gaussians, 55 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 71.3247924798 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 55 RedAO= T NBF= 55 NBsUse= 55 1.00D-06 NBFU= 55 The nuclear repulsion energy is now 71.3247924798 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 1794911. SCF Done: E(RB+HF-LYP) = -133.941951939 A.U. after 9 cycles Convg = 0.5884D-08 -V/T = 2.0100 S**2 = 0.0000 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 55 NOA= 12 NOB= 12 NVA= 43 NVB= 43 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 1616892. 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. Inv2: IOpt= 1 Iter= 1 AM= 4.55D-16 Conv= 1.00D-12. Inverted reduced A of dimension 30 with in-core refinement. Isotropic polarizability for W= 0.000000 27.81 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.33741 -10.20998 -10.15200 -0.90221 -0.71963 Alpha occ. eigenvalues -- -0.57590 -0.51424 -0.45728 -0.40281 -0.35907 Alpha occ. eigenvalues -- -0.32874 -0.20020 Alpha virt. eigenvalues -- 0.05225 0.08122 0.11971 0.15258 0.17640 Alpha virt. eigenvalues -- 0.20502 0.32498 0.37325 0.51081 0.56457 Alpha virt. eigenvalues -- 0.58033 0.64677 0.65514 0.69804 0.71763 Alpha virt. eigenvalues -- 0.79843 0.86939 0.87278 0.89204 0.91061 Alpha virt. eigenvalues -- 0.96608 1.01728 1.10705 1.16437 1.35437 Alpha virt. eigenvalues -- 1.41222 1.52931 1.73186 1.76900 1.87309 Alpha virt. eigenvalues -- 1.95174 2.07253 2.10449 2.25858 2.28850 Alpha virt. eigenvalues -- 2.43932 2.51397 2.56630 2.78860 2.91509 Alpha virt. eigenvalues -- 3.77614 4.12770 4.32242 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.048748 0.688975 -0.056999 0.373435 0.370631 -0.044968 2 C 0.688975 4.620876 0.356389 -0.020167 -0.038445 0.377552 3 N -0.056999 0.356389 6.855501 0.004053 -0.009467 -0.057999 4 H 0.373435 -0.020167 0.004053 0.547438 -0.039265 -0.006864 5 H 0.370631 -0.038445 -0.009467 -0.039265 0.584527 0.005631 6 H -0.044968 0.377552 -0.057999 -0.006864 0.005631 0.592318 7 H -0.005687 -0.031452 0.314019 -0.000135 0.005972 0.006144 8 H 0.003907 -0.031659 0.314523 -0.000180 0.000018 -0.004943 7 8 1 C -0.005687 0.003907 2 C -0.031452 -0.031659 3 N 0.314019 0.314523 4 H -0.000135 -0.000180 5 H 0.005972 0.000018 6 H 0.006144 -0.004943 7 H 0.428466 -0.031181 8 H -0.031181 0.438449 Mulliken atomic charges: 1 1 C -0.378043 2 C 0.077932 3 N -0.720020 4 H 0.141685 5 H 0.120399 6 H 0.133128 7 H 0.313854 8 H 0.311066 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.115960 2 C 0.211060 3 N -0.095100 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.285846 2 C 0.479146 3 N -0.599061 4 H 0.042186 5 H 0.021285 6 H 0.005973 7 H 0.159061 8 H 0.177257 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.222376 2 C 0.485119 3 N -0.262743 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 177.8490 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9357 Y= -0.0776 Z= 1.1380 Tot= 1.4753 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.1387 YY= -16.2152 ZZ= -21.7517 XY= -0.2774 XZ= 2.2845 YZ= -0.1292 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2298 YY= 2.1533 ZZ= -3.3831 XY= -0.2774 XZ= 2.2845 YZ= -0.1292 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.3046 YYY= -1.7944 ZZZ= 0.9302 XYY= 2.7149 XXY= 0.8370 XXZ= 3.9822 XZZ= 1.9942 YZZ= 0.0280 YYZ= 0.5217 XYZ= 0.0279 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -145.3290 YYYY= -42.3481 ZZZZ= -22.8986 XXXY= -1.2975 XXXZ= 8.1970 YYYX= -2.2169 YYYZ= -0.4422 ZZZX= 2.1002 ZZZY= -0.0587 XXYY= -31.3108 XXZZ= -33.8181 YYZZ= -12.2418 XXYZ= 0.1981 YYXZ= 0.8959 ZZXY= -0.0253 N-N= 7.132479247980D+01 E-N=-4.534256458782D+02 KE= 1.326191144773D+02 Exact polarizability: 42.441 3.178 28.507 0.517 0.048 12.472 Approx polarizability: 63.125 8.025 38.583 -0.656 0.050 16.702 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000930175 0.000392578 -0.000031560 2 6 -0.002293096 0.000540249 0.000138724 3 7 0.002061565 -0.000757346 -0.000817691 4 1 0.000051202 -0.000125475 0.000055975 5 1 -0.000089415 0.000002592 0.000001396 6 1 -0.000036924 -0.000012630 -0.000036194 7 1 -0.000285237 0.000036411 0.000211776 8 1 -0.000338272 -0.000076379 0.000477574 ------------------------------------------------------------------- Cartesian Forces: Max 0.002293096 RMS 0.000724287 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. 55 basis functions, 104 primitive gaussians, 55 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 71.3247924798 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 55 RedAO= T NBF= 55 NBsUse= 55 1.00D-06 NBFU= 55 The nuclear repulsion energy is now 71.3247924798 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 1794911. SCF Done: E(RB+HF-LYP) = -133.943647022 A.U. after 9 cycles Convg = 0.5839D-08 -V/T = 2.0100 S**2 = 0.0000 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 55 NOA= 12 NOB= 12 NVA= 43 NVB= 43 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 1616892. 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. Inv2: IOpt= 1 Iter= 1 AM= 6.41D-16 Conv= 1.00D-12. Inverted reduced A of dimension 30 with in-core refinement. Isotropic polarizability for W= 0.000000 27.89 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.33441 -10.21266 -10.15566 -0.89987 -0.72203 Alpha occ. eigenvalues -- -0.57690 -0.51225 -0.45842 -0.40575 -0.36251 Alpha occ. eigenvalues -- -0.32801 -0.20134 Alpha virt. eigenvalues -- 0.05009 0.08727 0.12140 0.14698 0.17721 Alpha virt. eigenvalues -- 0.19839 0.32260 0.36932 0.50839 0.56143 Alpha virt. eigenvalues -- 0.58005 0.64454 0.65172 0.69395 0.72173 Alpha virt. eigenvalues -- 0.80201 0.86653 0.86951 0.89609 0.91444 Alpha virt. eigenvalues -- 0.96138 1.01947 1.10435 1.16222 1.35408 Alpha virt. eigenvalues -- 1.41208 1.52726 1.72947 1.76946 1.87297 Alpha virt. eigenvalues -- 1.94969 2.07166 2.10288 2.25798 2.28710 Alpha virt. eigenvalues -- 2.44073 2.51262 2.56598 2.78704 2.91355 Alpha virt. eigenvalues -- 3.77972 4.12420 4.31970 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.065717 0.686280 -0.057428 0.370313 0.368715 -0.048115 2 C 0.686280 4.602967 0.366102 -0.020188 -0.035536 0.378145 3 N -0.057428 0.366102 6.834947 0.004132 -0.009368 -0.056021 4 H 0.370313 -0.020188 0.004132 0.571984 -0.042049 -0.006974 5 H 0.368715 -0.035536 -0.009368 -0.042049 0.591465 0.005688 6 H -0.048115 0.378145 -0.056021 -0.006974 0.005688 0.591697 7 H -0.006213 -0.032033 0.315393 -0.000125 0.005862 0.006067 8 H 0.003939 -0.030039 0.316599 -0.000180 0.000013 -0.004970 7 8 1 C -0.006213 0.003939 2 C -0.032033 -0.030039 3 N 0.315393 0.316599 4 H -0.000125 -0.000180 5 H 0.005862 0.000013 6 H 0.006067 -0.004970 7 H 0.423680 -0.030232 8 H -0.030232 0.421984 Mulliken atomic charges: 1 1 C -0.383209 2 C 0.084302 3 N -0.714356 4 H 0.123086 5 H 0.115209 6 H 0.134482 7 H 0.317600 8 H 0.322886 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.144914 2 C 0.218785 3 N -0.073870 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.304607 2 C 0.500027 3 N -0.605665 4 H 0.027016 5 H 0.016409 6 H 0.007330 7 H 0.164792 8 H 0.194697 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.261181 2 C 0.507357 3 N -0.246176 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 177.9741 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3447 Y= -0.0479 Z= 1.1424 Tot= 1.7651 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.3073 YY= -16.2112 ZZ= -21.7554 XY= -0.2962 XZ= 2.3050 YZ= -0.1229 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1174 YY= 2.2134 ZZ= -3.3308 XY= -0.2962 XZ= 2.3050 YZ= -0.1229 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.2975 YYY= -1.7281 ZZZ= 0.9356 XYY= 3.0174 XXY= 0.8270 XXZ= 4.0247 XZZ= 2.2486 YZZ= 0.0654 YYZ= 0.5298 XYZ= 0.0441 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -146.7149 YYYY= -42.3447 ZZZZ= -22.9138 XXXY= -1.1626 XXXZ= 8.3320 YYYX= -2.3136 YYYZ= -0.4433 ZZZX= 2.1334 ZZZY= -0.0488 XXYY= -31.4716 XXZZ= -33.9037 YYZZ= -12.2374 XXYZ= 0.2423 YYXZ= 0.9169 ZZXY= -0.0520 N-N= 7.132479247980D+01 E-N=-4.534041950820D+02 KE= 1.326143595441D+02 Exact polarizability: 42.715 3.011 28.499 0.404 0.039 12.446 Approx polarizability: 63.678 7.680 38.533 -0.880 0.045 16.686 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000815665 -0.000432237 0.000015223 2 6 0.002342776 -0.000483320 -0.000262298 3 7 -0.002100132 0.000736292 0.000996836 4 1 -0.000142988 0.000149615 -0.000029926 5 1 0.000036849 -0.000016481 -0.000006636 6 1 0.000054543 -0.000019927 0.000086543 7 1 0.000278089 -0.000017067 -0.000262899 8 1 0.000346528 0.000083124 -0.000536843 ------------------------------------------------------------------- Cartesian Forces: Max 0.002342776 RMS 0.000741842 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. 55 basis functions, 104 primitive gaussians, 55 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 71.3247924798 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 55 RedAO= T NBF= 55 NBsUse= 55 1.00D-06 NBFU= 55 The nuclear repulsion energy is now 71.3247924798 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 1794911. SCF Done: E(RB+HF-LYP) = -133.942820836 A.U. after 8 cycles Convg = 0.6030D-08 -V/T = 2.0100 S**2 = 0.0000 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 55 NOA= 12 NOB= 12 NVA= 43 NVB= 43 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 1616892. 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. Inv2: IOpt= 1 Iter= 1 AM= 5.34D-16 Conv= 1.00D-12. Inverted reduced A of dimension 30 with in-core refinement. Isotropic polarizability for W= 0.000000 27.86 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.33530 -10.21187 -10.15376 -0.90065 -0.72092 Alpha occ. eigenvalues -- -0.57637 -0.51312 -0.45743 -0.40458 -0.36089 Alpha occ. eigenvalues -- -0.32828 -0.20059 Alpha virt. eigenvalues -- 0.05107 0.08444 0.12095 0.14971 0.17786 Alpha virt. eigenvalues -- 0.20004 0.32402 0.37143 0.50905 0.56273 Alpha virt. eigenvalues -- 0.58039 0.64479 0.65318 0.69637 0.72029 Alpha virt. eigenvalues -- 0.80084 0.86622 0.87106 0.89407 0.91385 Alpha virt. eigenvalues -- 0.96474 1.01857 1.10538 1.16260 1.35437 Alpha virt. eigenvalues -- 1.41234 1.52804 1.73074 1.76915 1.87313 Alpha virt. eigenvalues -- 1.95056 2.07216 2.10375 2.25845 2.28799 Alpha virt. eigenvalues -- 2.44035 2.51322 2.56615 2.78768 2.91417 Alpha virt. eigenvalues -- 3.77849 4.12583 4.32074 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.055062 0.687227 -0.056694 0.371404 0.371499 -0.047649 2 C 0.687227 4.614143 0.361360 -0.021382 -0.036105 0.376420 3 N -0.056694 0.361360 6.844090 0.004125 -0.009214 -0.058061 4 H 0.371404 -0.021382 0.004125 0.565289 -0.040010 -0.007078 5 H 0.371499 -0.036105 -0.009214 -0.040010 0.575318 0.005663 6 H -0.047649 0.376420 -0.058061 -0.007078 0.005663 0.605593 7 H -0.005863 -0.031227 0.316014 -0.000127 0.005699 0.006115 8 H 0.003938 -0.031178 0.314995 -0.000183 0.000016 -0.005034 7 8 1 C -0.005863 0.003938 2 C -0.031227 -0.031178 3 N 0.316014 0.314995 4 H -0.000127 -0.000183 5 H 0.005699 0.000016 6 H 0.006115 -0.005034 7 H 0.418333 -0.030447 8 H -0.030447 0.433728 Mulliken atomic charges: 1 1 C -0.378924 2 C 0.080742 3 N -0.716614 4 H 0.127961 5 H 0.127134 6 H 0.124032 7 H 0.321504 8 H 0.314166 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.123829 2 C 0.204773 3 N -0.080945 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.294060 2 C 0.490584 3 N -0.604393 4 H 0.031663 5 H 0.025982 6 H -0.001192 7 H 0.168183 8 H 0.183234 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.236416 2 C 0.489392 3 N -0.252976 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 177.9031 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1250 Y= -0.1994 Z= 1.1401 Tot= 1.6141 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.2140 YY= -16.2098 ZZ= -21.7547 XY= -0.2577 XZ= 2.2888 YZ= -0.1304 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1788 YY= 2.1830 ZZ= -3.3619 XY= -0.2577 XZ= 2.2888 YZ= -0.1304 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.2794 YYY= -2.1833 ZZZ= 0.9319 XYY= 2.8355 XXY= 0.6040 XXZ= 3.9936 XZZ= 2.1016 YZZ= -0.0105 YYZ= 0.5341 XYZ= 0.0307 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -146.2010 YYYY= -42.3985 ZZZZ= -22.9094 XXXY= -1.0955 XXXZ= 8.2233 YYYX= -2.1625 YYYZ= -0.4541 ZZZX= 2.1074 ZZZY= -0.0586 XXYY= -31.2651 XXZZ= -33.8474 YYZZ= -12.2402 XXYZ= 0.2068 YYXZ= 0.9077 ZZXY= -0.0280 N-N= 7.132479247980D+01 E-N=-4.534168044429D+02 KE= 1.326168227331D+02 Exact polarizability: 42.659 3.100 28.471 0.464 0.057 12.465 Approx polarizability: 63.580 7.870 38.503 -0.772 0.068 16.703 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000163214 -0.000057584 0.000009518 2 6 0.000011124 -0.000439476 0.000057712 3 7 -0.000091763 0.000399332 0.000036674 4 1 -0.000123759 0.000020459 -0.000008500 5 1 -0.000076071 0.000228743 -0.000007979 6 1 0.000056741 0.000234654 0.000010523 7 1 0.000081951 -0.000112204 -0.000204117 8 1 -0.000021437 -0.000273924 0.000106169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000439476 RMS 0.000167827 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. 55 basis functions, 104 primitive gaussians, 55 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 71.3247924798 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 55 RedAO= T NBF= 55 NBsUse= 55 1.00D-06 NBFU= 55 The nuclear repulsion energy is now 71.3247924798 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 1794911. SCF Done: E(RB+HF-LYP) = -133.942727870 A.U. after 9 cycles Convg = 0.3851D-08 -V/T = 2.0100 S**2 = 0.0000 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 55 NOA= 12 NOB= 12 NVA= 43 NVB= 43 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 1616892. 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. Inv2: IOpt= 1 Iter= 1 AM= 4.28D-16 Conv= 1.00D-12. Inverted reduced A of dimension 30 with in-core refinement. Isotropic polarizability for W= 0.000000 27.83 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.33649 -10.21080 -10.15391 -0.90141 -0.72073 Alpha occ. eigenvalues -- -0.57643 -0.51332 -0.45828 -0.40401 -0.36072 Alpha occ. eigenvalues -- -0.32844 -0.20097 Alpha virt. eigenvalues -- 0.05132 0.08387 0.12033 0.14993 0.17557 Alpha virt. eigenvalues -- 0.20341 0.32361 0.37112 0.51013 0.56329 Alpha virt. eigenvalues -- 0.58001 0.64655 0.65368 0.69564 0.71896 Alpha virt. eigenvalues -- 0.79961 0.86852 0.87271 0.89370 0.91138 Alpha virt. eigenvalues -- 0.96262 1.01816 1.10605 1.16396 1.35407 Alpha virt. eigenvalues -- 1.41196 1.52851 1.73060 1.76930 1.87294 Alpha virt. eigenvalues -- 1.95088 2.07203 2.10363 2.25812 2.28759 Alpha virt. eigenvalues -- 2.43970 2.51336 2.56613 2.78793 2.91446 Alpha virt. eigenvalues -- 3.77738 4.12606 4.32136 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.059133 0.688332 -0.057725 0.372503 0.367655 -0.045454 2 C 0.688332 4.609386 0.361228 -0.018993 -0.037903 0.379074 3 N -0.057725 0.361228 6.846271 0.004061 -0.009628 -0.055964 4 H 0.372503 -0.018993 0.004061 0.553874 -0.041278 -0.006764 5 H 0.367655 -0.037903 -0.009628 -0.041278 0.600954 0.005655 6 H -0.045454 0.379074 -0.055964 -0.006764 0.005655 0.578775 7 H -0.006053 -0.032263 0.313325 -0.000133 0.006141 0.006095 8 H 0.003911 -0.030497 0.316252 -0.000177 0.000015 -0.004883 7 8 1 C -0.006053 0.003911 2 C -0.032263 -0.030497 3 N 0.313325 0.316252 4 H -0.000133 -0.000177 5 H 0.006141 0.000015 6 H 0.006095 -0.004883 7 H 0.433975 -0.030973 8 H -0.030973 0.426516 Mulliken atomic charges: 1 1 C -0.382303 2 C 0.081636 3 N -0.717820 4 H 0.136908 5 H 0.108388 6 H 0.143467 7 H 0.309887 8 H 0.319837 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.137007 2 C 0.225103 3 N -0.088097 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.296363 2 C 0.488846 3 N -0.600599 4 H 0.037602 5 H 0.011645 6 H 0.014412 7 H 0.155587 8 H 0.188870 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.247116 2 C 0.503258 3 N -0.256142 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 177.9197 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1547 Y= 0.0744 Z= 1.1405 Tot= 1.6247 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.2301 YY= -16.2185 ZZ= -21.7522 XY= -0.3158 XZ= 2.3012 YZ= -0.1216 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1702 YY= 2.1818 ZZ= -3.3519 XY= -0.3158 XZ= 2.3012 YZ= -0.1216 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.3192 YYY= -1.3387 ZZZ= 0.9342 XYY= 2.8969 XXY= 1.0622 XXZ= 4.0142 XZZ= 2.1406 YZZ= 0.1043 YYZ= 0.5175 XYZ= 0.0415 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -145.8205 YYYY= -42.3069 ZZZZ= -22.9022 XXXY= -1.3657 XXXZ= 8.3081 YYYX= -2.3688 YYYZ= -0.4310 ZZZX= 2.1269 ZZZY= -0.0487 XXYY= -31.5179 XXZZ= -33.8727 YYZZ= -12.2397 XXYZ= 0.2340 YYXZ= 0.9052 ZZXY= -0.0491 N-N= 7.132479247980D+01 E-N=-4.534129778294D+02 KE= 1.326166524173D+02 Exact polarizability: 42.492 3.091 28.539 0.456 0.030 12.453 Approx polarizability: 63.214 7.842 38.619 -0.764 0.025 16.684 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021206 0.000053098 -0.000027221 2 6 0.000001112 0.000464647 -0.000179931 3 7 0.000067198 -0.000401675 0.000148633 4 1 0.000055720 -0.000001219 0.000036723 5 1 0.000030253 -0.000267392 0.000002146 6 1 -0.000041945 -0.000236380 0.000039008 7 1 -0.000092829 0.000114580 0.000156473 8 1 0.000001697 0.000274341 -0.000175832 ------------------------------------------------------------------- Cartesian Forces: Max 0.000464647 RMS 0.000174245 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. 55 basis functions, 104 primitive gaussians, 55 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 71.3247924798 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 55 RedAO= T NBF= 55 NBsUse= 55 1.00D-06 NBFU= 55 The nuclear repulsion energy is now 71.3247924798 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 1794911. SCF Done: E(RB+HF-LYP) = -133.941897873 A.U. after 9 cycles Convg = 0.3296D-08 -V/T = 2.0100 S**2 = 0.0000 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 55 NOA= 12 NOB= 12 NVA= 43 NVB= 43 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 1616892. 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. Inv2: IOpt= 1 Iter= 1 AM= 4.96D-16 Conv= 1.00D-12. Inverted reduced A of dimension 30 with in-core refinement. Isotropic polarizability for W= 0.000000 27.87 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.33614 -10.21140 -10.15387 -0.90132 -0.72094 Alpha occ. eigenvalues -- -0.57650 -0.51351 -0.45797 -0.40441 -0.36090 Alpha occ. eigenvalues -- -0.32825 -0.20072 Alpha virt. eigenvalues -- 0.05105 0.08321 0.12024 0.14959 0.17606 Alpha virt. eigenvalues -- 0.20160 0.32375 0.37112 0.50949 0.56287 Alpha virt. eigenvalues -- 0.58020 0.64575 0.65334 0.69608 0.72021 Alpha virt. eigenvalues -- 0.79968 0.86825 0.87090 0.89322 0.91199 Alpha virt. eigenvalues -- 0.96356 1.01903 1.10564 1.16311 1.35405 Alpha virt. eigenvalues -- 1.41199 1.52825 1.73069 1.76908 1.87299 Alpha virt. eigenvalues -- 1.95066 2.07196 2.10359 2.25828 2.28773 Alpha virt. eigenvalues -- 2.43995 2.51325 2.56610 2.78775 2.91425 Alpha virt. eigenvalues -- 3.77785 4.12589 4.32099 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.058051 0.687234 -0.057299 0.371992 0.369652 -0.046612 2 C 0.687234 4.613108 0.361952 -0.020151 -0.037006 0.377765 3 N -0.057299 0.361952 6.840171 0.004081 -0.009399 -0.056881 4 H 0.371992 -0.020151 0.004081 0.559200 -0.040582 -0.006896 5 H 0.369652 -0.037006 -0.009399 -0.040582 0.588002 0.005653 6 H -0.046612 0.377765 -0.056881 -0.006896 0.005653 0.591562 7 H -0.006084 -0.031673 0.314499 -0.000131 0.005938 0.006131 8 H 0.003937 -0.031123 0.315091 -0.000180 0.000018 -0.004979 7 8 1 C -0.006084 0.003937 2 C -0.031673 -0.031123 3 N 0.314499 0.315091 4 H -0.000131 -0.000180 5 H 0.005938 0.000018 6 H 0.006131 -0.004979 7 H 0.427827 -0.031026 8 H -0.031026 0.434238 Mulliken atomic charges: 1 1 C -0.380871 2 C 0.079893 3 N -0.712216 4 H 0.132667 5 H 0.117725 6 H 0.134257 7 H 0.314519 8 H 0.314024 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.130479 2 C 0.214151 3 N -0.083672 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.295942 2 C 0.489276 3 N -0.597221 4 H 0.034864 5 H 0.018793 6 H 0.006944 7 H 0.160692 8 H 0.182593 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.242285 2 C 0.496220 3 N -0.253935 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 177.9247 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1376 Y= -0.0628 Z= 1.0805 Tot= 1.5702 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.2361 YY= -16.2170 ZZ= -21.7544 XY= -0.2928 XZ= 2.2956 YZ= -0.1286 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1664 YY= 2.1855 ZZ= -3.3519 XY= -0.2928 XZ= 2.2956 YZ= -0.1286 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.2554 YYY= -1.7496 ZZZ= 0.8601 XYY= 2.8577 XXY= 0.8231 XXZ= 3.8991 XZZ= 2.1216 YZZ= 0.0451 YYZ= 0.4935 XYZ= 0.0305 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -146.1279 YYYY= -42.3593 ZZZZ= -22.9093 XXXY= -1.2677 XXXZ= 8.2491 YYYX= -2.2643 YYYZ= -0.4474 ZZZX= 2.1184 ZZZY= -0.0570 XXYY= -31.4079 XXZZ= -33.8730 YYZZ= -12.2416 XXYZ= 0.2259 YYXZ= 0.9039 ZZXY= -0.0445 N-N= 7.132479247980D+01 E-N=-4.534111923074D+02 KE= 1.326172970767D+02 Exact polarizability: 42.633 3.100 28.516 0.473 0.050 12.466 Approx polarizability: 63.498 7.860 38.576 -0.759 0.056 16.706 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025180 -0.000029432 0.000848277 2 6 0.000174041 0.000041296 -0.000067572 3 7 -0.000302231 -0.000016364 0.001025824 4 1 -0.000027270 0.000004246 -0.000290197 5 1 -0.000020944 -0.000017920 -0.000295026 6 1 0.000017848 -0.000018217 -0.000202549 7 1 0.000031485 -0.000055433 -0.000547752 8 1 0.000101890 0.000091825 -0.000471005 ------------------------------------------------------------------- Cartesian Forces: Max 0.001025824 RMS 0.000332965 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. 55 basis functions, 104 primitive gaussians, 55 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 71.3247924798 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 55 RedAO= T NBF= 55 NBsUse= 55 1.00D-06 NBFU= 55 The nuclear repulsion energy is now 71.3247924798 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 1794911. SCF Done: E(RB+HF-LYP) = -133.943593538 A.U. after 9 cycles Convg = 0.3189D-08 -V/T = 2.0100 S**2 = 0.0000 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 55 NOA= 12 NOB= 12 NVA= 43 NVB= 43 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 1616892. 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. Inv2: IOpt= 1 Iter= 1 AM= 4.55D-16 Conv= 1.00D-12. Inverted reduced A of dimension 30 with in-core refinement. Isotropic polarizability for W= 0.000000 27.82 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.33564 -10.21125 -10.15378 -0.90072 -0.72070 Alpha occ. eigenvalues -- -0.57627 -0.51291 -0.45772 -0.40418 -0.36072 Alpha occ. eigenvalues -- -0.32845 -0.20084 Alpha virt. eigenvalues -- 0.05136 0.08540 0.12111 0.15015 0.17722 Alpha virt. eigenvalues -- 0.20163 0.32385 0.37144 0.50970 0.56311 Alpha virt. eigenvalues -- 0.58022 0.64565 0.65348 0.69598 0.71905 Alpha virt. eigenvalues -- 0.80077 0.86841 0.87102 0.89464 0.91316 Alpha virt. eigenvalues -- 0.96375 1.01771 1.10581 1.16345 1.35440 Alpha virt. eigenvalues -- 1.41232 1.52832 1.73067 1.76938 1.87309 Alpha virt. eigenvalues -- 1.95080 2.07224 2.10380 2.25831 2.28787 Alpha virt. eigenvalues -- 2.44012 2.51334 2.56620 2.78787 2.91439 Alpha virt. eigenvalues -- 3.77804 4.12601 4.32112 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.056043 0.688295 -0.057126 0.371940 0.369705 -0.046469 2 C 0.688295 4.610362 0.360588 -0.020215 -0.036991 0.377930 3 N -0.057126 0.360588 6.850171 0.004104 -0.009434 -0.057127 4 H 0.371940 -0.020215 0.004104 0.559913 -0.040700 -0.006940 5 H 0.369705 -0.036991 -0.009434 -0.040700 0.587957 0.005665 6 H -0.046469 0.377930 -0.057127 -0.006940 0.005665 0.592446 7 H -0.005826 -0.031814 0.314950 -0.000129 0.005894 0.006079 8 H 0.003910 -0.030552 0.316146 -0.000180 0.000013 -0.004937 7 8 1 C -0.005826 0.003910 2 C -0.031814 -0.030552 3 N 0.314950 0.316146 4 H -0.000129 -0.000180 5 H 0.005894 0.000013 6 H 0.006079 -0.004937 7 H 0.424310 -0.030391 8 H -0.030391 0.426022 Mulliken atomic charges: 1 1 C -0.380473 2 C 0.082398 3 N -0.722272 4 H 0.132207 5 H 0.117890 6 H 0.133353 7 H 0.316927 8 H 0.319969 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.130375 2 C 0.215752 3 N -0.085376 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.294559 2 C 0.490109 3 N -0.607850 4 H 0.034400 5 H 0.018898 6 H 0.006351 7 H 0.163151 8 H 0.189499 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.241261 2 C 0.496461 3 N -0.255200 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 177.8965 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1420 Y= -0.0624 Z= 1.2002 Tot= 1.6579 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.2080 YY= -16.2090 ZZ= -21.7525 XY= -0.2806 XZ= 2.2944 YZ= -0.1235 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1819 YY= 2.1808 ZZ= -3.3627 XY= -0.2806 XZ= 2.2944 YZ= -0.1235 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.3423 YYY= -1.7726 ZZZ= 1.0061 XYY= 2.8741 XXY= 0.8421 XXZ= 4.1086 XZZ= 2.1207 YZZ= 0.0485 YYZ= 0.5581 XYZ= 0.0416 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -145.8926 YYYY= -42.3321 ZZZZ= -22.9026 XXXY= -1.1933 XXXZ= 8.2823 YYYX= -2.2660 YYYZ= -0.4381 ZZZX= 2.1160 ZZZY= -0.0505 XXYY= -31.3720 XXZZ= -33.8472 YYZZ= -12.2372 XXYZ= 0.2147 YYXZ= 0.9091 ZZXY= -0.0326 N-N= 7.132479247980D+01 E-N=-4.534187996673D+02 KE= 1.326161734661D+02 Exact polarizability: 42.519 3.091 28.489 0.447 0.038 12.451 Approx polarizability: 63.295 7.852 38.539 -0.777 0.038 16.681 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000112001 0.000009714 -0.000864014 2 6 -0.000160198 0.000004532 -0.000055435 3 7 0.000276599 -0.000004756 -0.000842816 4 1 -0.000036110 0.000011338 0.000318239 5 1 -0.000023444 0.000007080 0.000288464 6 1 -0.000003619 -0.000014946 0.000252290 7 1 -0.000042252 0.000082810 0.000498004 8 1 -0.000122976 -0.000095773 0.000405268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000864014 RMS 0.000307570 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= 3.2736304821D-04 Isotropic polarizability= 27.85 Bohr**3. 1 2 3 1 0.425762D+02 2 0.309543D+01 0.285031D+02 3 0.460003D+00 0.435824D-01 0.124585D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 4.3297691029D-05 Max difference between off-diagonal polar derivs: MXY= 3 1 M= 7 D= 9.3576107970D-04 Max difference in off-diagonal hyperpolarizabilities= 5.5234444759D-03 ZXX Final packed hyperpolarizability: K= 1 block: 1 1 -0.725279D+02 K= 2 block: 1 2 1 0.441190D+02 2 0.220452D+01 -0.180503D+02 K= 3 block: 1 2 3 1 0.300776D+02 2 0.236757D+01 0.728658D+01 3 0.684549D+01 0.316387D+01 0.387325D+01 Full mass-weighted force constant matrix: Low frequencies --- -14.0029 -9.5993 -0.0004 0.0011 0.0011 22.1780 Low frequencies --- 356.8080 470.5158 636.8312 Diagonal vibrational polarizability: 21.0270636 4.4498893 11.6087634 Diagonal vibrational hyperpolarizability: 58.8443568 -4.2568516 35.8823565 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 -- 356.8056 470.5153 636.8306 Red. masses -- 1.0934 1.9638 1.1437 Frc consts -- 0.0820 0.2561 0.2733 IR Inten -- 54.3004 4.1820 215.2781 Raman Activ -- 1.1986 2.0004 4.0415 Depolar (P) -- 0.6569 0.4442 0.7483 Depolar (U) -- 0.7929 0.6151 0.8560 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.05 0.14 -0.05 -0.02 0.00 0.00 -0.02 2 6 0.00 0.04 -0.05 0.00 0.18 0.03 0.01 0.00 0.08 3 7 0.00 0.02 0.00 -0.14 -0.08 0.00 -0.05 0.01 0.04 4 1 -0.02 -0.10 -0.13 -0.08 -0.41 0.01 0.01 0.00 -0.54 5 1 0.12 -0.02 0.25 0.57 -0.08 -0.11 0.00 0.00 0.30 6 1 -0.01 0.04 -0.16 0.04 0.18 0.05 0.02 -0.01 -0.16 7 1 -0.22 -0.10 -0.50 -0.41 -0.02 0.29 0.17 -0.09 -0.50 8 1 -0.17 -0.36 0.63 0.10 -0.16 -0.28 0.29 -0.01 -0.46 4 5 6 A A A Frequencies -- 739.7170 808.8115 968.7044 Red. masses -- 1.6883 1.4325 1.3741 Frc consts -- 0.5443 0.5521 0.7597 IR Inten -- 100.9618 70.5939 2.1829 Raman Activ -- 8.9659 2.5712 2.6017 Depolar (P) -- 0.5241 0.7444 0.3217 Depolar (U) -- 0.6878 0.8535 0.4867 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 0.00 0.00 0.18 0.11 -0.08 0.00 2 6 -0.02 0.00 0.17 0.00 0.00 -0.09 0.04 -0.01 0.02 3 7 0.06 -0.01 -0.15 -0.01 0.00 0.02 -0.08 0.05 0.00 4 1 -0.01 0.00 -0.69 0.01 -0.01 -0.59 0.46 0.48 0.06 5 1 -0.04 0.01 0.17 0.01 -0.01 -0.78 -0.50 -0.03 -0.11 6 1 -0.05 0.00 -0.14 0.01 0.00 0.06 -0.27 0.00 -0.21 7 1 -0.13 0.11 0.53 0.02 -0.01 -0.03 -0.36 0.06 0.06 8 1 -0.18 -0.01 0.26 0.00 0.03 -0.03 0.05 -0.12 -0.02 7 8 9 A A A Frequencies -- 1008.5400 1090.0603 1303.9307 Red. masses -- 1.1434 1.6576 2.0208 Frc consts -- 0.6852 1.1605 2.0243 IR Inten -- 20.3968 10.6425 30.3860 Raman Activ -- 0.7373 8.9325 1.8859 Depolar (P) -- 0.3233 0.3660 0.6017 Depolar (U) -- 0.4886 0.5359 0.7513 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 -0.01 0.10 0.06 -0.01 0.04 -0.09 0.00 2 6 -0.01 0.01 0.09 0.05 -0.10 0.04 -0.11 0.21 0.01 3 7 0.04 -0.01 0.01 -0.16 0.01 -0.02 0.04 -0.14 0.00 4 1 -0.11 -0.10 0.28 0.11 0.06 0.02 0.21 0.19 -0.01 5 1 0.08 0.00 -0.42 0.27 0.05 -0.05 -0.35 -0.05 0.00 6 1 -0.03 0.00 -0.82 0.34 -0.12 -0.20 -0.05 0.22 0.00 7 1 0.04 -0.03 -0.09 0.37 0.00 -0.07 0.69 -0.16 -0.13 8 1 0.10 -0.08 0.00 -0.58 0.41 0.19 -0.27 0.24 0.09 10 11 12 A A A Frequencies -- 1350.5483 1473.7687 1682.2314 Red. masses -- 1.1924 1.1750 1.1899 Frc consts -- 1.2814 1.5037 1.9840 IR Inten -- 7.6687 1.8476 24.3555 Raman Activ -- 22.1442 5.1885 6.4773 Depolar (P) -- 0.4648 0.6102 0.7497 Depolar (U) -- 0.6346 0.7579 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.09 0.00 0.05 0.04 0.00 0.06 0.03 0.00 2 6 0.04 0.05 0.00 0.10 0.00 0.00 -0.06 -0.03 -0.02 3 7 -0.02 0.04 0.00 -0.03 -0.01 0.00 -0.06 0.04 -0.02 4 1 -0.09 -0.13 0.01 -0.35 -0.59 0.00 -0.03 -0.12 0.01 5 1 -0.39 -0.07 -0.01 -0.60 0.08 0.00 -0.11 0.06 0.00 6 1 0.88 0.02 -0.04 -0.33 0.02 0.00 0.05 -0.05 0.02 7 1 -0.11 0.05 0.04 0.01 -0.02 -0.04 0.59 0.10 0.28 8 1 0.03 -0.03 0.01 -0.14 0.14 0.01 0.31 -0.64 0.13 13 14 15 A A A Frequencies -- 1742.4048 3166.2793 3175.4315 Red. masses -- 3.4791 1.0606 1.0926 Frc consts -- 6.2232 6.2645 6.4910 IR Inten -- 127.3644 14.8003 8.5451 Raman Activ -- 18.0560 39.7808 132.0644 Depolar (P) -- 0.1562 0.1163 0.2809 Depolar (U) -- 0.2702 0.2083 0.4386 Atom AN X Y Z X Y Z X Y Z 1 6 -0.25 -0.12 0.00 0.05 0.05 0.00 -0.01 -0.03 0.00 2 6 0.35 0.10 -0.01 0.00 0.03 0.00 0.01 0.08 0.00 3 7 -0.11 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.04 0.29 0.00 -0.43 0.28 -0.01 0.06 -0.04 0.00 5 1 0.29 -0.20 0.01 -0.05 -0.79 0.01 0.03 0.34 0.00 6 1 -0.42 0.17 0.01 -0.01 -0.33 0.00 -0.04 -0.93 0.01 7 1 0.49 0.05 0.17 0.00 0.01 0.00 0.00 0.02 -0.01 8 1 -0.04 -0.25 0.16 0.00 0.00 0.00 0.00 0.01 0.01 16 17 18 A A A Frequencies -- 3258.8198 3528.4747 3627.4126 Red. masses -- 1.1133 1.0478 1.0975 Frc consts -- 6.9659 7.6860 8.5081 IR Inten -- 16.4387 4.5671 4.6955 Raman Activ -- 61.4592 133.2119 78.4326 Depolar (P) -- 0.5599 0.1296 0.6899 Depolar (U) -- 0.7179 0.2295 0.8165 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 7 0.00 0.00 0.00 0.04 -0.03 0.03 0.04 0.07 0.02 4 1 0.74 -0.45 0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.05 -0.48 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.01 -0.12 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 7 1 0.00 0.00 0.00 0.00 0.73 -0.14 0.01 -0.65 0.15 8 1 0.00 0.00 0.00 -0.49 -0.34 -0.31 -0.54 -0.36 -0.36 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 7 and mass 14.00307 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Molecular mass: 43.04220 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 31.87757 181.37732 211.19330 X 0.99984 0.00244 0.01793 Y -0.00226 0.99995 -0.00987 Z -0.01795 0.00983 0.99979 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 2.71708 0.47753 0.41012 Rotational constants (GHZ): 56.61476 9.95020 8.54545 Zero-point vibrational energy 181768.3 (Joules/Mol) 43.44367 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 513.36 676.97 916.26 1064.29 1163.70 (Kelvin) 1393.75 1451.06 1568.35 1876.06 1943.14 2120.42 2420.35 2506.93 4555.56 4568.73 4688.71 5076.68 5219.03 Zero-point correction= 0.069232 (Hartree/Particle) Thermal correction to Energy= 0.073112 Thermal correction to Enthalpy= 0.074056 Thermal correction to Gibbs Free Energy= 0.044602 Sum of electronic and zero-point Energies= -133.873492 Sum of electronic and thermal Energies= -133.869611 Sum of electronic and thermal Enthalpies= -133.868667 Sum of electronic and thermal Free Energies= -133.898121 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 45.879 12.678 61.992 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.205 Rotational 0.889 2.981 21.729 Vibrational 44.101 6.716 3.058 Vibration 1 0.732 1.561 1.136 Vibration 2 0.828 1.315 0.736 Q Log10(Q) Ln(Q) Total Bot 0.305161D-20 -20.515470 -47.238616 Total V=0 0.213266D+12 11.328921 26.085806 Vib (Bot) 0.219792D-31 -31.657988 -72.895211 Vib (Bot) 1 0.514788D+00 -0.288371 -0.664000 Vib (Bot) 2 0.358333D+00 -0.445714 -1.026293 Vib (V=0) 0.153605D+01 0.186404 0.429211 Vib (V=0) 1 0.121764D+01 0.085519 0.196914 Vib (V=0) 2 0.111514D+01 0.047331 0.108984 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.110993D+08 7.045297 16.222395 Rotational 0.125089D+05 4.097221 9.434199 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000042365 0.000005220 0.000056307 2 6 -0.000011967 0.000063615 0.000016620 3 7 -0.000004161 -0.000097587 -0.000015965 4 1 -0.000022748 -0.000012680 -0.000023931 5 1 -0.000006464 0.000003893 -0.000021949 6 1 0.000016672 -0.000026459 -0.000002533 7 1 -0.000012774 0.000027239 0.000002118 8 1 -0.000000923 0.000036760 -0.000010667 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097587 RMS 0.000031888 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000042( 1) 0.000005( 9) 0.000056( 17) 2 C -0.000012( 2) 0.000064( 10) 0.000017( 18) 3 N -0.000004( 3) -0.000098( 11) -0.000016( 19) 4 H -0.000023( 4) -0.000013( 12) -0.000024( 20) 5 H -0.000006( 5) 0.000004( 13) -0.000022( 21) 6 H 0.000017( 6) -0.000026( 14) -0.000003( 22) 7 H -0.000013( 7) 0.000027( 15) 0.000002( 23) 8 H -0.000001( 8) 0.000037( 16) -0.000011( 24) ------------------------------------------------------------------------ Internal Forces: Max 0.000097587 RMS 0.000031888 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 --- 0.00561 0.01545 0.02178 0.04852 0.05066 Eigenvalues --- 0.06660 0.08274 0.09530 0.14966 0.17659 Eigenvalues --- 0.18454 0.29840 0.49611 0.65837 0.86712 Eigenvalues --- 1.01284 1.08818 1.47568 Angle between quadratic step and forces= 68.07 degrees. Linear search not attempted -- first point. TrRot= 0.000029 -0.000064 -0.000078 -0.000040 0.000012 -0.000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.83858 0.00004 0.00000 0.00001 0.00001 -0.83856 Y1 0.03834 0.00001 0.00000 0.00036 0.00036 0.03870 Z1 -2.24381 0.00006 0.00000 -0.00005 -0.00011 -2.24392 X2 -0.76965 -0.00001 0.00000 0.00010 0.00014 -0.76952 Y2 0.05512 0.00006 0.00000 0.00012 0.00012 0.05524 Z2 0.28566 0.00002 0.00000 -0.00004 -0.00011 0.28555 X3 1.38899 0.00000 0.00000 -0.00001 0.00005 1.38904 Y3 0.06649 -0.00010 0.00000 -0.00072 -0.00089 0.06559 Z3 1.80683 -0.00002 0.00000 -0.00030 -0.00039 1.80644 X4 -2.62078 -0.00002 0.00000 -0.00017 -0.00016 -2.62094 Y4 0.21009 -0.00001 0.00000 -0.00038 -0.00024 0.20985 Z4 -3.23780 -0.00002 0.00000 -0.00003 -0.00007 -3.23788 X5 0.86731 -0.00001 0.00000 -0.00023 -0.00025 0.86707 Y5 -0.09162 0.00000 0.00000 0.00065 0.00052 -0.09110 Z5 -3.38295 -0.00002 0.00000 -0.00046 -0.00055 -3.38351 X6 -2.51485 0.00002 0.00000 0.00017 0.00023 -2.51462 Y6 0.19975 -0.00003 0.00000 -0.00079 -0.00065 0.19910 Z6 1.36654 0.00000 0.00000 0.00008 0.00004 1.36657 X7 2.99280 -0.00001 0.00000 0.00021 0.00022 2.99302 Y7 -0.45913 0.00003 0.00000 -0.00074 -0.00105 -0.46018 Z7 0.89711 0.00000 0.00000 0.00035 0.00023 0.89734 X8 1.20195 0.00000 0.00000 -0.00024 -0.00024 1.20170 Y8 -0.88524 0.00004 0.00000 0.00200 0.00184 -0.88340 Z8 3.45818 -0.00001 0.00000 0.00107 0.00098 3.45916 Item Value Threshold Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.001837 0.001800 NO RMS Displacement 0.000575 0.001200 YES Predicted change in Energy=-8.129777D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C2H5N1|PCUSER|17-Dec-2010|0||# B3LYP /6-31G* POP=FULL GFPRINT FREQ=RAMAN||Vinylamine (CH2=CHNH2)||0,1|C,-0. 4437558663,0.020286039,-1.1873721952|C,-0.4072825027,0.0291690328,0.15 11657213|N,0.7350234377,0.0351834637,0.9561336165|H,-1.3868560803,0.11 11753215,-1.7133723373|H,0.4589622306,-0.0484846192,-1.7901825781|H,-1 .3308032764,0.1057038759,0.7231405502|H,1.583720802,-0.2429599906,0.47 47280901|H,0.6360424745,-0.4684492643,1.8299898033||Version=x86-Win32- G03RevB.04|State=1-A|HF=-133.9427235|RMSD=3.675e-009|RMSF=3.189e-005|D ipole=0.2097988,-0.4669483,0.3754396|DipoleDeriv=0.0216289,-0.0350356, -0.0567836,-0.0461784,-0.4494747,-0.0020206,-0.2272381,-0.009266,-0.45 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ALL THINGS ARE DIFFICULT BEFORE THEY ARE EASY. WE LEARN SO LITTLE AND FORGET SO MUCH. YOU WILL OVERCOME OBSTACLES TO ACHIEVE SUCCESS. AH SO. Job cpu time: 0 days 0 hours 5 minutes 12.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Fri Dec 17 00:38:57 2010.