Entering Gaussian System, Link 0=g03 Input=d0001.gjf Output=d0001.log Initial command: l1.exe .\gxx.inp d0001.log /scrdir=.\ Entering Link 1 = l1.exe PID= 3616. 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 16-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; ------------------------- Aziridine (Ethyleneimine) ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N -0.44376 -0.04746 -0.75334 C -0.43819 -0.03418 0.71928 C 0.84154 -0.03422 -0.03454 H -0.65263 0.88571 -1.10796 H -0.79692 -0.94926 1.18504 H -0.72406 0.87777 1.24168 H 1.43707 0.87771 -0.03134 H 1.42278 -0.94933 -0.12248 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 7 0 -0.443760 -0.047459 -0.753340 2 6 0 -0.438189 -0.034179 0.719284 3 6 0 0.841537 -0.034217 -0.034544 4 1 0 -0.652630 0.885708 -1.107960 5 1 0 -0.796924 -0.949265 1.185043 6 1 0 -0.724061 0.877768 1.241676 7 1 0 1.437065 0.877705 -0.031344 8 1 0 1.422777 -0.949330 -0.122476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.472694 0.000000 3 C 1.472695 1.485246 0.000000 4 H 1.019893 2.056939 2.056944 0.000000 5 H 2.166865 1.087659 2.238137 2.940375 0.000000 6 H 2.216913 1.089158 2.216203 2.350735 1.829362 7 H 2.216914 2.216202 1.089158 2.350743 3.131792 8 H 2.166869 2.238137 1.087660 2.940384 2.576175 6 7 8 6 H 0.000000 7 H 2.508196 0.000000 8 H 3.131791 1.829362 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 7 0 -0.000009 0.858755 -0.170984 2 6 0 -0.742618 -0.398194 0.022504 3 6 0 0.742628 -0.398179 0.022504 4 1 0 -0.000020 1.398506 0.694377 5 1 0 -1.288080 -0.745007 -0.852250 6 1 0 -1.254092 -0.570790 0.968480 7 1 0 1.254104 -0.570766 0.968481 8 1 0 1.288095 -0.744987 -0.852249 --------------------------------------------------------------------- Rotational constants (GHZ): 22.8823316 21.1419417 13.4115905 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom N1 Shell 1 S 6 bf 1 - 1 -0.000016746367 1.622811647288 -0.323113060673 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 N1 Shell 2 SP 3 bf 2 - 5 -0.000016746367 1.622811647288 -0.323113060673 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 N1 Shell 3 SP 1 bf 6 - 9 -0.000016746367 1.622811647288 -0.323113060673 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N1 Shell 4 D 1 bf 10 - 15 -0.000016746367 1.622811647288 -0.323113060673 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.403345472849 -0.752477598268 0.042526469186 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 -1.403345472849 -0.752477598268 0.042526469186 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 -1.403345472849 -0.752477598268 0.042526469186 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.403345472849 -0.752477598268 0.042526469186 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.403363155409 -0.752450066612 0.042526915375 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 1.403363155409 -0.752450066612 0.042526915375 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 1.403363155409 -0.752450066612 0.042526915375 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.403363155409 -0.752450066612 0.042526915375 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 -0.000038687382 2.642793424636 1.312183014091 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 -0.000038687382 2.642793424636 1.312183014091 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 -2.434118264834 -1.407859954152 -1.610519901175 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 -2.434118264834 -1.407859954152 -1.610519901175 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 -2.369891105929 -1.078636950358 1.830161715268 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 -2.369891105929 -1.078636950358 1.830161715268 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 2.369912637348 -1.078590491456 1.830163674326 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 2.369912637348 -1.078590491456 1.830163674326 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 21 S 3 bf 54 - 54 2.434146550010 -1.407821570404 -1.610517385160 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 2.434146550010 -1.407821570404 -1.610517385160 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 76.0039563488 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= 1794795. 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) = -133.919388363 A.U. after 11 cycles Convg = 0.4586D-08 -V/T = 2.0097 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= 1.76D-15 Conv= 1.00D-12. Inverted reduced A of dimension 130 with in-core refinement. Isotropic polarizability for W= 0.000000 26.27 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 -- -14.32565 -10.21132 -10.21103 -0.94830 -0.65423 Alpha occ. eigenvalues -- -0.61220 -0.51614 -0.46430 -0.37363 -0.33819 Alpha occ. eigenvalues -- -0.33066 -0.24382 Alpha virt. eigenvalues -- 0.08023 0.12402 0.13223 0.14678 0.15571 Alpha virt. eigenvalues -- 0.22247 0.23247 0.27593 0.47578 0.56007 Alpha virt. eigenvalues -- 0.57354 0.58615 0.63756 0.68424 0.74113 Alpha virt. eigenvalues -- 0.79960 0.81770 0.81910 0.90374 0.92281 Alpha virt. eigenvalues -- 0.92624 0.93608 0.95629 1.28449 1.34619 Alpha virt. eigenvalues -- 1.48655 1.66884 1.80068 1.84944 1.93918 Alpha virt. eigenvalues -- 1.96095 2.04776 2.12988 2.28202 2.28270 Alpha virt. eigenvalues -- 2.43012 2.48460 2.51683 2.62466 2.82346 Alpha virt. eigenvalues -- 3.79923 4.18925 4.35970 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -14.32565 -10.21132 -10.21103 -0.94830 -0.65423 1 1 N 1S 0.99278 -0.00013 0.00000 -0.15405 -0.12074 2 2S 0.03460 0.00001 0.00000 0.32248 0.25795 3 2PX 0.00000 0.00000 0.00025 0.00000 0.00000 4 2PY -0.00098 0.00021 0.00000 -0.12184 0.14324 5 2PZ 0.00132 0.00000 0.00000 0.07556 0.13076 6 3S 0.00323 0.00249 0.00000 0.29766 0.34326 7 3PX 0.00000 0.00000 -0.00175 0.00000 0.00000 8 3PY 0.00037 -0.00022 0.00000 -0.04325 0.03876 9 3PZ -0.00060 -0.00007 0.00000 0.03770 0.06425 10 4XX -0.00809 -0.00017 0.00000 -0.01119 -0.00925 11 4YY -0.00805 -0.00074 0.00000 0.01106 -0.01488 12 4ZZ -0.00804 0.00002 0.00000 -0.00177 0.01243 13 4XY 0.00000 0.00000 -0.00028 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00004 0.00000 0.00000 15 4YZ 0.00003 0.00013 0.00000 -0.00107 0.01350 16 2 C 1S 0.00001 0.70161 0.70256 -0.10276 0.10288 17 2S 0.00027 0.03468 0.03513 0.19794 -0.21087 18 2PX 0.00010 0.00029 0.00069 0.10018 -0.02793 19 2PY 0.00021 0.00043 0.00036 0.08011 0.09896 20 2PZ -0.00004 -0.00002 -0.00002 -0.00657 0.01222 21 3S -0.00015 -0.00741 -0.01466 0.09626 -0.20143 22 3PX -0.00007 0.00014 -0.00279 0.00485 -0.00565 23 3PY -0.00012 -0.00055 -0.00046 -0.00015 0.02354 24 3PZ 0.00018 0.00006 0.00013 0.00326 0.00241 25 4XX -0.00006 -0.00675 -0.00590 0.00569 -0.00810 26 4YY -0.00002 -0.00657 -0.00639 0.00208 0.01997 27 4ZZ 0.00000 -0.00648 -0.00634 -0.00777 -0.00578 28 4XY -0.00002 0.00014 0.00016 0.01568 0.00349 29 4XZ -0.00002 -0.00002 -0.00002 -0.00171 0.00096 30 4YZ 0.00001 0.00001 0.00001 -0.00091 -0.00025 31 3 C 1S 0.00001 0.70236 -0.70181 -0.10276 0.10289 32 2S 0.00027 0.03472 -0.03509 0.19794 -0.21088 33 2PX -0.00010 -0.00029 0.00069 -0.10018 0.02792 34 2PY 0.00021 0.00043 -0.00036 0.08011 0.09896 35 2PZ -0.00004 -0.00002 0.00002 -0.00657 0.01222 36 3S -0.00015 -0.00742 0.01466 0.09626 -0.20144 37 3PX 0.00007 -0.00014 -0.00279 -0.00485 0.00564 38 3PY -0.00012 -0.00055 0.00046 -0.00015 0.02354 39 3PZ 0.00018 0.00006 -0.00013 0.00326 0.00241 40 4XX -0.00006 -0.00676 0.00589 0.00569 -0.00810 41 4YY -0.00002 -0.00658 0.00639 0.00208 0.01997 42 4ZZ 0.00000 -0.00648 0.00633 -0.00777 -0.00578 43 4XY 0.00002 -0.00014 0.00016 -0.01568 -0.00349 44 4XZ 0.00002 0.00002 -0.00002 0.00172 -0.00096 45 4YZ 0.00001 0.00001 -0.00001 -0.00091 -0.00025 46 4 H 1S 0.00028 -0.00009 0.00000 0.08590 0.18167 47 2S -0.00026 0.00036 0.00000 -0.00466 0.05614 48 5 H 1S 0.00002 -0.00023 0.00003 0.03277 -0.08786 49 2S 0.00000 0.00166 0.00171 0.00113 -0.02855 50 6 H 1S -0.00004 -0.00024 0.00001 0.03434 -0.07584 51 2S -0.00006 0.00163 0.00167 -0.00020 -0.02506 52 7 H 1S -0.00004 -0.00024 -0.00001 0.03433 -0.07584 53 2S -0.00006 0.00164 -0.00167 -0.00020 -0.02506 54 8 H 1S 0.00002 -0.00023 -0.00004 0.03277 -0.08786 55 2S 0.00000 0.00166 -0.00171 0.00113 -0.02855 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.61220 -0.51614 -0.46430 -0.37363 -0.33819 1 1 N 1S 0.00000 0.02041 -0.03724 0.00000 0.00000 2 2S 0.00000 -0.05652 0.07157 0.00000 0.00000 3 2PX -0.14455 0.00000 0.00000 -0.05014 0.47052 4 2PY 0.00000 0.22005 0.22648 0.00000 0.00000 5 2PZ 0.00000 0.19599 -0.05089 0.00000 -0.00001 6 3S 0.00000 -0.05451 0.13570 0.00000 0.00001 7 3PX -0.05989 0.00000 0.00000 -0.02658 0.27098 8 3PY 0.00000 0.07873 0.10112 0.00000 0.00000 9 3PZ 0.00000 0.09038 -0.02632 0.00000 -0.00001 10 4XX 0.00000 -0.00020 0.00581 0.00000 0.00000 11 4YY 0.00000 -0.01641 -0.01125 0.00000 0.00000 12 4ZZ 0.00000 0.02051 0.00062 0.00000 0.00000 13 4XY 0.01731 0.00000 0.00000 0.00458 -0.02083 14 4XZ -0.00770 0.00000 0.00000 0.00727 0.02178 15 4YZ 0.00000 0.00045 0.02502 0.00000 0.00000 16 2 C 1S -0.12974 -0.02287 -0.00562 -0.00149 0.00425 17 2S 0.26335 0.03399 -0.00033 0.00570 -0.00198 18 2PX -0.13141 -0.14839 -0.22737 0.00214 -0.08301 19 2PY 0.00690 -0.10013 -0.10517 -0.00823 -0.27335 20 2PZ 0.00152 0.22370 -0.21007 -0.32328 0.00146 21 3S 0.26787 0.05704 0.02907 -0.00105 -0.08525 22 3PX -0.03580 -0.03499 -0.07637 -0.00779 -0.06452 23 3PY 0.00083 -0.02357 -0.03510 -0.00893 -0.16303 24 3PZ 0.01404 0.08892 -0.09400 -0.13940 -0.02389 25 4XX -0.01340 -0.00404 -0.00751 -0.00014 0.00939 26 4YY -0.00418 -0.00533 0.00141 0.00325 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0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00080 -0.00081 0.00000 0.00000 -0.00019 32 2S -0.00395 0.01341 0.00000 0.00000 0.00330 33 2PX 0.01853 0.02576 0.00000 0.00000 0.00381 34 2PY 0.00000 0.00000 0.00268 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 -0.00097 0.00000 36 3S -0.02425 0.00932 0.00000 0.00000 0.00399 37 3PX 0.00932 0.00907 0.00000 0.00000 0.00219 38 3PY 0.00000 0.00000 0.00011 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 -0.00270 0.00000 40 4XX 0.00399 0.00219 0.00000 0.00000 0.00005 41 4YY -0.00212 -0.00206 0.00000 0.00000 -0.00002 42 4ZZ -0.00024 -0.00084 0.00000 0.00000 -0.00004 43 4XY 0.00000 0.00000 0.00111 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00089 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S -0.00242 0.00069 -0.00631 -0.00005 0.00000 47 2S -0.00104 0.00179 -0.01141 -0.00083 0.00007 48 5 H 1S 0.03785 0.01545 0.00599 0.03735 -0.00049 49 2S 0.02229 0.01434 0.00364 0.03358 -0.00054 50 6 H 1S 0.04174 0.01013 0.00068 0.04275 -0.00079 51 2S 0.02485 0.00883 0.00099 0.03907 -0.00111 52 7 H 1S -0.00063 -0.00207 -0.00032 -0.00108 0.00000 53 2S 0.00053 -0.00499 -0.00076 -0.00350 -0.00029 54 8 H 1S -0.00036 -0.00172 -0.00078 -0.00079 0.00001 55 2S -0.00065 -0.00592 -0.00208 -0.00296 -0.00011 26 27 28 29 30 26 4YY 0.00206 27 4ZZ -0.00023 0.00152 28 4XY 0.00000 0.00000 0.00150 29 4XZ 0.00000 0.00000 0.00000 0.00146 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00116 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S -0.00037 -0.00034 0.00000 0.00000 0.00000 33 2PX -0.00083 -0.00087 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00219 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00156 0.00000 36 3S -0.00212 -0.00024 0.00000 0.00000 0.00000 37 3PX -0.00206 -0.00084 0.00000 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00111 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00089 0.00000 40 4XX -0.00002 -0.00004 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00001 0.00000 0.00000 0.00000 42 4ZZ 0.00001 0.00001 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00028 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.00017 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00004 46 4 H 1S 0.00007 -0.00001 -0.00002 0.00002 0.00009 47 2S -0.00008 0.00002 -0.00015 0.00007 0.00028 48 5 H 1S -0.00100 0.00255 0.00032 0.00267 0.00129 49 2S -0.00124 0.00177 0.00006 0.00060 0.00031 50 6 H 1S -0.00103 0.00398 0.00003 0.00268 0.00033 51 2S -0.00178 0.00341 -0.00001 0.00064 0.00012 52 7 H 1S 0.00000 0.00000 0.00000 0.00005 0.00000 53 2S 0.00021 0.00007 0.00001 0.00020 0.00001 54 8 H 1S 0.00000 0.00000 0.00001 0.00003 0.00000 55 2S 0.00010 0.00002 0.00002 0.00015 0.00002 31 32 33 34 35 31 3 C 1S 2.04917 32 2S -0.01248 0.31609 33 2PX 0.00000 0.00000 0.39180 34 2PY 0.00000 0.00000 0.00000 0.37522 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.42498 36 3S -0.03058 0.21738 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.09070 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.10932 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.09993 40 4XX -0.00135 -0.00134 0.00000 0.00000 0.00000 41 4YY -0.00105 -0.00805 0.00000 0.00000 0.00000 42 4ZZ -0.00163 0.00282 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 -0.00021 -0.00001 -0.00091 -0.00008 47 2S 0.00005 -0.00074 0.00017 -0.00664 -0.00095 48 5 H 1S 0.00000 -0.00008 -0.00029 -0.00005 -0.00006 49 2S 0.00006 -0.00110 -0.00395 -0.00064 -0.00100 50 6 H 1S 0.00000 -0.00010 -0.00031 -0.00002 -0.00010 51 2S 0.00007 -0.00165 -0.00404 -0.00022 -0.00149 52 7 H 1S -0.00197 0.03137 0.02074 0.00211 0.07497 53 2S -0.00124 0.01492 0.01179 0.00150 0.04633 54 8 H 1S -0.00203 0.03412 0.02358 0.00893 0.06503 55 2S -0.00177 0.02415 0.01312 0.00361 0.03742 36 37 38 39 40 36 3S 0.26982 37 3PX 0.00000 0.07563 38 3PY 0.00000 0.00000 0.10685 39 3PZ 0.00000 0.00000 0.00000 0.07556 40 4XX -0.00266 0.00000 0.00000 0.00000 0.00133 41 4YY -0.00447 0.00000 0.00000 0.00000 -0.00019 42 4ZZ 0.00391 0.00000 0.00000 0.00000 -0.00011 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 -0.00242 0.00069 -0.00631 -0.00005 0.00000 47 2S -0.00104 0.00179 -0.01141 -0.00083 0.00007 48 5 H 1S -0.00036 -0.00172 -0.00078 -0.00079 0.00001 49 2S -0.00065 -0.00592 -0.00208 -0.00296 -0.00011 50 6 H 1S -0.00063 -0.00207 -0.00032 -0.00108 0.00000 51 2S 0.00053 -0.00499 -0.00076 -0.00350 -0.00029 52 7 H 1S 0.04174 0.01013 0.00068 0.04275 -0.00079 53 2S 0.02485 0.00883 0.00099 0.03907 -0.00111 54 8 H 1S 0.03785 0.01546 0.00599 0.03735 -0.00049 55 2S 0.02229 0.01434 0.00364 0.03358 -0.00054 41 42 43 44 45 41 4YY 0.00206 42 4ZZ -0.00023 0.00152 43 4XY 0.00000 0.00000 0.00150 44 4XZ 0.00000 0.00000 0.00000 0.00146 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00116 46 4 H 1S 0.00007 -0.00001 -0.00002 0.00002 0.00009 47 2S -0.00008 0.00002 -0.00015 0.00007 0.00028 48 5 H 1S 0.00000 0.00000 0.00001 0.00003 0.00000 49 2S 0.00010 0.00002 0.00002 0.00015 0.00002 50 6 H 1S 0.00000 0.00000 0.00000 0.00005 0.00000 51 2S 0.00021 0.00007 0.00001 0.00020 0.00001 52 7 H 1S -0.00103 0.00398 0.00003 0.00268 0.00033 53 2S -0.00178 0.00341 -0.00001 0.00064 0.00012 54 8 H 1S -0.00100 0.00255 0.00032 0.00267 0.00129 55 2S -0.00124 0.00177 0.00006 0.00060 0.00031 46 47 48 49 50 46 4 H 1S 0.21167 47 2S 0.08304 0.09568 48 5 H 1S 0.00000 0.00037 0.21559 49 2S 0.00046 0.00334 0.10308 0.12756 50 6 H 1S -0.00003 -0.00121 -0.00053 -0.00737 0.21548 51 2S -0.00170 -0.00719 -0.00842 -0.02530 0.10854 52 7 H 1S -0.00003 -0.00121 0.00000 0.00014 -0.00001 53 2S -0.00170 -0.00718 0.00013 0.00098 -0.00066 54 8 H 1S 0.00000 0.00037 -0.00001 -0.00041 0.00000 55 2S 0.00046 0.00334 -0.00041 -0.00084 0.00014 51 52 53 54 55 51 2S 0.14504 52 7 H 1S -0.00066 0.21548 53 2S -0.00226 0.10854 0.14504 54 8 H 1S 0.00013 -0.00053 -0.00842 0.21559 55 2S 0.00098 -0.00737 -0.02530 0.10308 0.12756 Gross orbital populations: 1 1 1 N 1S 1.99216 2 2S 0.81475 3 2PX 0.76397 4 2PY 0.73185 5 2PZ 0.91532 6 3S 0.96600 7 3PX 0.41686 8 3PY 0.32570 9 3PZ 0.57246 10 4XX -0.01116 11 4YY 0.00631 12 4ZZ -0.00306 13 4XY 0.01099 14 4XZ 0.00401 15 4YZ 0.01036 16 2 C 1S 1.99170 17 2S 0.68734 18 2PX 0.70043 19 2PY 0.65153 20 2PZ 0.74553 21 3S 0.56822 22 3PX 0.22743 23 3PY 0.26614 24 3PZ 0.32399 25 4XX 0.00391 26 4YY -0.00901 27 4ZZ 0.01200 28 4XY 0.01203 29 4XZ 0.01237 30 4YZ 0.00826 31 3 C 1S 1.99170 32 2S 0.68734 33 2PX 0.70043 34 2PY 0.65153 35 2PZ 0.74553 36 3S 0.56822 37 3PX 0.22743 38 3PY 0.26614 39 3PZ 0.32399 40 4XX 0.00391 41 4YY -0.00901 42 4ZZ 0.01200 43 4XY 0.01203 44 4XZ 0.01238 45 4YZ 0.00826 46 4 H 1S 0.51471 47 2S 0.18025 48 5 H 1S 0.53160 49 2S 0.30729 50 6 H 1S 0.53181 51 2S 0.32170 52 7 H 1S 0.53181 53 2S 0.32170 54 8 H 1S 0.53160 55 2S 0.30729 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.895842 0.224097 0.224097 0.290483 -0.033388 -0.025615 2 C 0.224097 5.013985 0.275864 -0.028527 0.382959 0.376032 3 C 0.224097 0.275864 5.013983 -0.028527 -0.022136 -0.020403 4 H 0.290483 -0.028527 -0.028527 0.473430 0.004172 -0.010122 5 H -0.033388 0.382959 -0.022136 0.004172 0.549319 -0.041624 6 H -0.025615 0.376032 -0.020403 -0.010122 -0.041624 0.577591 7 H -0.025615 -0.020403 0.376032 -0.010122 0.001251 -0.003601 8 H -0.033387 -0.022136 0.382959 0.004172 -0.001669 0.001251 7 8 1 N -0.025615 -0.033387 2 C -0.020403 -0.022136 3 C 0.376032 0.382959 4 H -0.010122 0.004172 5 H 0.001251 -0.001669 6 H -0.003601 0.001251 7 H 0.577591 -0.041624 8 H -0.041624 0.549318 Mulliken atomic charges: 1 1 N -0.516514 2 C -0.201871 3 C -0.201871 4 H 0.305043 5 H 0.161115 6 H 0.146491 7 H 0.146491 8 H 0.161116 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.211471 2 C 0.105735 3 C 0.105736 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 N -0.362369 2 C 0.177604 3 C 0.177604 4 H 0.105442 5 H -0.018580 6 H -0.030561 7 H -0.030560 8 H -0.018579 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.256927 2 C 0.128463 3 C 0.128464 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): = 141.7592 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.8769 Z= 1.5442 Tot= 1.7758 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.3664 YY= -20.1808 ZZ= -18.1840 XY= 0.0000 XZ= 0.0000 YZ= 2.5646 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5440 YY= -1.2704 ZZ= 0.7264 XY= 0.0000 XZ= 0.0000 YZ= 2.5646 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 2.5752 ZZZ= 1.6040 XYY= -0.0001 XXY= -1.0869 XXZ= 0.1130 XZZ= 0.0000 YZZ= -0.4909 YYZ= 3.0916 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -80.4867 YYYY= -68.3030 ZZZZ= -34.0578 XXXY= 0.0000 XXXZ= 0.0000 YYYX= -0.0001 YYYZ= 5.6406 ZZZX= 0.0000 ZZZY= 2.7625 XXYY= -24.4170 XXZZ= -17.0433 YYZZ= -16.8139 XXYZ= 0.8170 YYXZ= -0.0001 ZZXY= 0.0000 N-N= 7.600395634883D+01 E-N=-4.626074854551D+02 KE= 1.326288872605D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -14.32565 21.96226 2 (A)--O -10.21132 15.87986 3 (A)--O -10.21103 15.88634 4 (A)--O -0.94830 1.72475 5 (A)--O -0.65423 1.61466 6 (A)--O -0.61220 1.34953 7 (A)--O -0.51614 1.11195 8 (A)--O -0.46430 1.15312 9 (A)--O -0.37363 1.06872 10 (A)--O -0.33819 1.51918 11 (A)--O -0.33066 1.37596 12 (A)--O -0.24382 1.66811 13 (A)--V 0.08023 0.94566 14 (A)--V 0.12402 1.12554 15 (A)--V 0.13223 1.55486 16 (A)--V 0.14678 1.17975 17 (A)--V 0.15571 1.33600 18 (A)--V 0.22247 0.98471 19 (A)--V 0.23247 1.49616 20 (A)--V 0.27593 1.40590 21 (A)--V 0.47578 1.57789 22 (A)--V 0.56007 1.90986 23 (A)--V 0.57354 2.22612 24 (A)--V 0.58615 1.97416 25 (A)--V 0.63756 2.81064 26 (A)--V 0.68424 2.36004 27 (A)--V 0.74113 1.91697 28 (A)--V 0.79960 2.48096 29 (A)--V 0.81770 2.60886 30 (A)--V 0.81910 2.43199 31 (A)--V 0.90374 2.23913 32 (A)--V 0.92281 3.03565 33 (A)--V 0.92624 2.30213 34 (A)--V 0.93608 2.65962 35 (A)--V 0.95629 2.51981 36 (A)--V 1.28449 2.17613 37 (A)--V 1.34619 2.46062 38 (A)--V 1.48655 2.62666 39 (A)--V 1.66884 2.98615 40 (A)--V 1.80068 2.92286 41 (A)--V 1.84944 3.20314 42 (A)--V 1.93918 3.38315 43 (A)--V 1.96095 3.32133 44 (A)--V 2.04776 3.23679 45 (A)--V 2.12988 3.70943 46 (A)--V 2.28202 3.56185 47 (A)--V 2.28270 3.56229 48 (A)--V 2.43012 3.76100 49 (A)--V 2.48460 4.26103 50 (A)--V 2.51683 3.94115 51 (A)--V 2.62466 4.25920 52 (A)--V 2.82346 4.26732 53 (A)--V 3.79923 9.97185 54 (A)--V 4.18925 10.12552 55 (A)--V 4.35970 10.20106 Total kinetic energy from orbitals= 1.326288872605D+02 Exact polarizability: 29.528 0.000 24.309 0.000 1.632 24.964 Approx polarizability: 39.048 0.000 34.012 0.000 1.411 33.229 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000002003 -0.000052248 -0.000003448 2 6 0.000049486 0.000055869 -0.000057124 3 6 -0.000074675 0.000056649 0.000015727 4 1 0.000016433 0.000023679 0.000026670 5 1 0.000006415 -0.000018268 -0.000011070 6 1 -0.000009040 -0.000023694 0.000025275 7 1 0.000026478 -0.000023765 0.000004319 8 1 -0.000013093 -0.000018223 -0.000000350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074675 RMS 0.000032737 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 N -0.000002( 1) -0.000052( 9) -0.000003( 17) 2 C 0.000049( 2) 0.000056( 10) -0.000057( 18) 3 C -0.000075( 3) 0.000057( 11) 0.000016( 19) 4 H 0.000016( 4) 0.000024( 12) 0.000027( 20) 5 H 0.000006( 5) -0.000018( 13) -0.000011( 21) 6 H -0.000009( 6) -0.000024( 14) 0.000025( 22) 7 H 0.000026( 7) -0.000024( 15) 0.000004( 23) 8 H -0.000013( 8) -0.000018( 16) 0.000000( 24) ------------------------------------------------------------------------ Internal Forces: Max 0.000074675 RMS 0.000032737 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 76.0039563488 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 76.0039563488 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= 1794756. SCF Done: E(RB+HF-LYP) = -133.919441083 A.U. after 8 cycles Convg = 0.6537D-08 -V/T = 2.0097 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. 2 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 4.70D-16 Conv= 1.00D-12. Inverted reduced A of dimension 29 with in-core refinement. Isotropic polarizability for W= 0.000000 26.27 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.32566 -10.21233 -10.21003 -0.94831 -0.65427 Alpha occ. eigenvalues -- -0.61220 -0.51615 -0.46432 -0.37363 -0.33820 Alpha occ. eigenvalues -- -0.33065 -0.24382 Alpha virt. eigenvalues -- 0.08017 0.12373 0.13225 0.14669 0.15597 Alpha virt. eigenvalues -- 0.22242 0.23264 0.27592 0.47576 0.56003 Alpha virt. eigenvalues -- 0.57357 0.58615 0.63758 0.68424 0.74113 Alpha virt. eigenvalues -- 0.79953 0.81743 0.81940 0.90371 0.92277 Alpha virt. eigenvalues -- 0.92629 0.93585 0.95656 1.28448 1.34619 Alpha virt. eigenvalues -- 1.48655 1.66883 1.80068 1.84943 1.93916 Alpha virt. eigenvalues -- 1.96095 2.04776 2.12988 2.28174 2.28297 Alpha virt. eigenvalues -- 2.43010 2.48459 2.51684 2.62465 2.82345 Alpha virt. eigenvalues -- 3.79922 4.18923 4.35970 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.895899 0.225087 0.223028 0.290479 -0.033058 -0.025669 2 C 0.225087 5.007731 0.275711 -0.028963 0.384487 0.377859 3 C 0.223028 0.275711 5.020766 -0.028088 -0.022587 -0.020846 4 H 0.290479 -0.028963 -0.028088 0.473425 0.004108 -0.009939 5 H -0.033058 0.384487 -0.022587 0.004108 0.540941 -0.040102 6 H -0.025669 0.377859 -0.020846 -0.009939 -0.040102 0.569157 7 H -0.025555 -0.019949 0.374111 -0.010307 0.001250 -0.003602 8 H -0.033717 -0.021675 0.381340 0.004236 -0.001670 0.001253 7 8 1 N -0.025555 -0.033717 2 C -0.019949 -0.021675 3 C 0.374111 0.381340 4 H -0.010307 0.004236 5 H 0.001250 -0.001670 6 H -0.003602 0.001253 7 H 0.586160 -0.043179 8 H -0.043179 0.557835 Mulliken atomic charges: 1 1 N -0.516494 2 C -0.200287 3 C -0.203436 4 H 0.305049 5 H 0.166631 6 H 0.151889 7 H 0.141070 8 H 0.155578 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.211445 2 C 0.118233 3 C 0.093212 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 N -0.362341 2 C 0.180291 3 C 0.174847 4 H 0.105456 5 H -0.013353 6 H -0.025400 7 H -0.035712 8 H -0.023788 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.256885 2 C 0.141539 3 C 0.115346 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): = 141.7599 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1418 Y= -0.8767 Z= 1.5441 Tot= 1.7813 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.3670 YY= -20.1809 ZZ= -18.1843 XY= 0.0599 XZ= -0.0027 YZ= 2.5646 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5437 YY= -1.2702 ZZ= 0.7265 XY= 0.0599 XZ= -0.0027 YZ= 2.5646 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.4463 YYY= 2.5758 ZZZ= 1.6039 XYY= -0.1342 XXY= -1.0864 XXZ= 0.1129 XZZ= -0.1514 YZZ= -0.4906 YYZ= 3.0916 XYZ= -0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -80.4906 YYYY= -68.3034 ZZZZ= -34.0591 XXXY= 0.2299 XXXZ= -0.0079 YYYX= 0.1012 YYYZ= 5.6405 ZZZX= -0.0222 ZZZY= 2.7625 XXYY= -24.4177 XXZZ= -17.0445 YYZZ= -16.8142 XXYZ= 0.8169 YYXZ= 0.0115 ZZXY= 0.0930 N-N= 7.600395634883D+01 E-N=-4.626073946148D+02 KE= 1.326288854577D+02 Exact polarizability: 29.528 -0.080 24.309 0.010 1.632 24.964 Approx polarizability: 39.050 -0.122 34.013 0.026 1.411 33.230 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000296688 -0.000002830 -0.000054176 2 6 -0.000066832 -0.000006677 -0.000106062 3 6 -0.000193367 0.000077709 0.000211341 4 1 -0.000269457 -0.000027559 0.000028862 5 1 0.000079420 0.000100710 0.000108895 6 1 0.000015117 0.000109474 -0.000185101 7 1 0.000068540 -0.000153593 0.000150321 8 1 0.000069890 -0.000097233 -0.000154081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000296688 RMS 0.000134283 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 76.0039563488 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 76.0039563488 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= 1794756. SCF Done: E(RB+HF-LYP) = -133.919441088 A.U. after 8 cycles Convg = 0.6539D-08 -V/T = 2.0097 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. 2 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 6.41D-16 Conv= 1.00D-12. Inverted reduced A of dimension 29 with in-core refinement. Isotropic polarizability for W= 0.000000 26.27 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.32566 -10.21233 -10.21004 -0.94831 -0.65427 Alpha occ. eigenvalues -- -0.61220 -0.51615 -0.46432 -0.37363 -0.33820 Alpha occ. eigenvalues -- -0.33065 -0.24382 Alpha virt. eigenvalues -- 0.08017 0.12373 0.13225 0.14669 0.15597 Alpha virt. eigenvalues -- 0.22242 0.23264 0.27592 0.47576 0.56003 Alpha virt. eigenvalues -- 0.57357 0.58615 0.63758 0.68424 0.74113 Alpha virt. eigenvalues -- 0.79953 0.81743 0.81940 0.90371 0.92277 Alpha virt. eigenvalues -- 0.92629 0.93585 0.95656 1.28448 1.34619 Alpha virt. eigenvalues -- 1.48655 1.66883 1.80068 1.84943 1.93916 Alpha virt. eigenvalues -- 1.96095 2.04776 2.12988 2.28174 2.28297 Alpha virt. eigenvalues -- 2.43010 2.48459 2.51684 2.62465 2.82345 Alpha virt. eigenvalues -- 3.79922 4.18923 4.35970 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.895899 0.223028 0.225087 0.290479 -0.033717 -0.025555 2 C 0.223028 5.020767 0.275711 -0.028088 0.381340 0.374111 3 C 0.225087 0.275711 5.007730 -0.028962 -0.021675 -0.019949 4 H 0.290479 -0.028088 -0.028962 0.473425 0.004236 -0.010307 5 H -0.033717 0.381340 -0.021675 0.004236 0.557835 -0.043179 6 H -0.025555 0.374111 -0.019949 -0.010307 -0.043179 0.586160 7 H -0.025669 -0.020846 0.377859 -0.009939 0.001253 -0.003602 8 H -0.033057 -0.022587 0.384487 0.004108 -0.001670 0.001250 7 8 1 N -0.025669 -0.033057 2 C -0.020846 -0.022587 3 C 0.377859 0.384487 4 H -0.009939 0.004108 5 H 0.001253 -0.001670 6 H -0.003602 0.001250 7 H 0.569157 -0.040102 8 H -0.040102 0.540940 Mulliken atomic charges: 1 1 N -0.516494 2 C -0.203436 3 C -0.200287 4 H 0.305049 5 H 0.155578 6 H 0.141070 7 H 0.151890 8 H 0.166631 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.211445 2 C 0.093212 3 C 0.118233 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 N -0.362341 2 C 0.174847 3 C 0.180292 4 H 0.105456 5 H -0.023789 6 H -0.035712 7 H -0.025400 8 H -0.013352 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.256885 2 C 0.115346 3 C 0.141540 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): = 141.7599 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1418 Y= -0.8767 Z= 1.5441 Tot= 1.7813 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.3670 YY= -20.1809 ZZ= -18.1843 XY= -0.0599 XZ= 0.0026 YZ= 2.5646 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5437 YY= -1.2702 ZZ= 0.7265 XY= -0.0599 XZ= 0.0026 YZ= 2.5646 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.4463 YYY= 2.5758 ZZZ= 1.6039 XYY= 0.1341 XXY= -1.0864 XXZ= 0.1130 XZZ= 0.1514 YZZ= -0.4906 YYZ= 3.0916 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -80.4906 YYYY= -68.3035 ZZZZ= -34.0591 XXXY= -0.2300 XXXZ= 0.0079 YYYX= -0.1013 YYYZ= 5.6405 ZZZX= 0.0222 ZZZY= 2.7625 XXYY= -24.4177 XXZZ= -17.0445 YYZZ= -16.8142 XXYZ= 0.8169 YYXZ= -0.0116 ZZXY= -0.0930 N-N= 7.600395634883D+01 E-N=-4.626073947582D+02 KE= 1.326288854763D+02 Exact polarizability: 29.528 0.080 24.309 -0.010 1.632 24.964 Approx polarizability: 39.050 0.122 34.013 -0.026 1.411 33.230 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000296638 -0.000002810 -0.000054181 2 6 0.000192672 0.000077349 0.000210607 3 6 0.000066134 -0.000006332 -0.000105328 4 1 0.000270701 -0.000027560 0.000028869 5 1 -0.000069846 -0.000097899 -0.000154030 6 1 -0.000068530 -0.000153613 0.000150393 7 1 -0.000015114 0.000109492 -0.000185176 8 1 -0.000079379 0.000101373 0.000108846 ------------------------------------------------------------------- Cartesian Forces: Max 0.000296638 RMS 0.000134290 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 76.0039563488 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 76.0039563488 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= 1794756. SCF Done: E(RB+HF-LYP) = -133.920083727 A.U. after 8 cycles Convg = 0.7204D-08 -V/T = 2.0097 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. 2 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 6.31D-16 Conv= 1.00D-12. Inverted reduced A of dimension 29 with in-core refinement. Isotropic polarizability for W= 0.000000 26.23 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.32639 -10.21041 -10.21012 -0.94842 -0.65417 Alpha occ. eigenvalues -- -0.61122 -0.51573 -0.46362 -0.37237 -0.33822 Alpha occ. eigenvalues -- -0.33028 -0.24452 Alpha virt. eigenvalues -- 0.07887 0.12553 0.13312 0.14789 0.15727 Alpha virt. eigenvalues -- 0.22462 0.23220 0.27666 0.47713 0.56173 Alpha virt. eigenvalues -- 0.57480 0.58732 0.63814 0.68261 0.74063 Alpha virt. eigenvalues -- 0.79982 0.81712 0.81986 0.90343 0.92065 Alpha virt. eigenvalues -- 0.92711 0.93753 0.95757 1.28536 1.34598 Alpha virt. eigenvalues -- 1.48670 1.66902 1.80105 1.85012 1.93932 Alpha virt. eigenvalues -- 1.96141 2.04768 2.13056 2.28194 2.28363 Alpha virt. eigenvalues -- 2.42975 2.48540 2.51779 2.62384 2.82361 Alpha virt. eigenvalues -- 3.79815 4.19008 4.36072 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.905635 0.223386 0.223386 0.288723 -0.033119 -0.026022 2 C 0.223386 5.011894 0.276873 -0.028840 0.383839 0.377069 3 C 0.223386 0.276873 5.011893 -0.028840 -0.021996 -0.020303 4 H 0.288723 -0.028840 -0.028840 0.480767 0.004178 -0.010158 5 H -0.033119 0.383839 -0.021996 0.004178 0.543682 -0.040736 6 H -0.026022 0.377069 -0.020303 -0.010158 -0.040736 0.573839 7 H -0.026022 -0.020303 0.377069 -0.010158 0.001240 -0.003607 8 H -0.033118 -0.021996 0.383839 0.004178 -0.001681 0.001240 7 8 1 N -0.026022 -0.033118 2 C -0.020303 -0.021996 3 C 0.377069 0.383839 4 H -0.010158 0.004178 5 H 0.001240 -0.001681 6 H -0.003607 0.001240 7 H 0.573839 -0.040736 8 H -0.040736 0.543681 Mulliken atomic charges: 1 1 N -0.522850 2 C -0.201921 3 C -0.201921 4 H 0.300150 5 H 0.164593 6 H 0.148677 7 H 0.148677 8 H 0.164593 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.222700 2 C 0.111350 3 C 0.111350 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 N -0.369068 2 C 0.178595 3 C 0.178595 4 H 0.098781 5 H -0.015319 6 H -0.028133 7 H -0.028133 8 H -0.015318 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.270286 2 C 0.135143 3 C 0.135144 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): = 141.7222 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.9937 Z= 1.5363 Tot= 1.8296 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.3064 YY= -20.2088 ZZ= -18.1664 XY= 0.0000 XZ= 0.0000 YZ= 2.5577 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5875 YY= -1.3150 ZZ= 0.7275 XY= 0.0000 XZ= 0.0000 YZ= 2.5577 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 2.2681 ZZZ= 1.5847 XYY= -0.0001 XXY= -1.2095 XXZ= 0.1049 XZZ= 0.0000 YZZ= -0.5839 YYZ= 3.0714 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -80.2309 YYYY= -68.4712 ZZZZ= -33.9842 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 5.6111 ZZZX= 0.0000 ZZZY= 2.7453 XXYY= -24.3336 XXZZ= -16.9423 YYZZ= -16.8266 XXYZ= 0.8261 YYXZ= -0.0001 ZZXY= 0.0000 N-N= 7.600395634883D+01 E-N=-4.626168286177D+02 KE= 1.326291154562D+02 Exact polarizability: 29.448 0.000 24.303 0.000 1.661 24.928 Approx polarizability: 38.939 0.000 33.942 0.000 1.464 33.188 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000015 0.001426932 -0.000344717 2 6 0.000050361 -0.000400008 0.000008901 3 6 -0.000051051 -0.000399660 0.000009638 4 1 0.000000620 -0.000328293 0.000359368 5 1 0.000160705 -0.000082137 0.000077833 6 1 0.000089845 -0.000067686 -0.000094366 7 1 -0.000089837 -0.000067671 -0.000094436 8 1 -0.000160658 -0.000081477 0.000077779 ------------------------------------------------------------------- Cartesian Forces: Max 0.001426932 RMS 0.000343826 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 76.0039563488 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 76.0039563488 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= 1794756. SCF Done: E(RB+HF-LYP) = -133.918779807 A.U. after 8 cycles Convg = 0.7192D-08 -V/T = 2.0097 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= 5.51D-16 Conv= 1.00D-12. Inverted reduced A of dimension 30 with in-core refinement. Isotropic polarizability for W= 0.000000 26.31 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.32493 -10.21223 -10.21195 -0.94820 -0.65432 Alpha occ. eigenvalues -- -0.61320 -0.51656 -0.46498 -0.37491 -0.33817 Alpha occ. eigenvalues -- -0.33105 -0.24312 Alpha virt. eigenvalues -- 0.08141 0.12252 0.13132 0.14573 0.15415 Alpha virt. eigenvalues -- 0.22031 0.23280 0.27520 0.47444 0.55841 Alpha virt. eigenvalues -- 0.57225 0.58497 0.63698 0.68580 0.74172 Alpha virt. eigenvalues -- 0.79933 0.81831 0.81831 0.90406 0.92492 Alpha virt. eigenvalues -- 0.92538 0.93463 0.95507 1.28362 1.34638 Alpha virt. eigenvalues -- 1.48639 1.66864 1.80030 1.84874 1.93902 Alpha virt. eigenvalues -- 1.96049 2.04784 2.12920 2.28177 2.28210 Alpha virt. eigenvalues -- 2.43047 2.48378 2.51587 2.62546 2.82330 Alpha virt. eigenvalues -- 3.80029 4.18842 4.35866 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.886333 0.224685 0.224685 0.292152 -0.033666 -0.025200 2 C 0.224685 5.016279 0.274854 -0.028220 0.382041 0.374974 3 C 0.224685 0.274854 5.016278 -0.028219 -0.022276 -0.020507 4 H 0.292152 -0.028220 -0.028219 0.466231 0.004165 -0.010087 5 H -0.033666 0.382041 -0.022276 0.004165 0.555019 -0.042525 6 H -0.025200 0.374974 -0.020507 -0.010087 -0.042525 0.581366 7 H -0.025200 -0.020507 0.374974 -0.010087 0.001261 -0.003593 8 H -0.033665 -0.022276 0.382041 0.004165 -0.001654 0.001261 7 8 1 N -0.025200 -0.033665 2 C -0.020507 -0.022276 3 C 0.374974 0.382041 4 H -0.010087 0.004165 5 H 0.001261 -0.001654 6 H -0.003593 0.001261 7 H 0.581365 -0.042525 8 H -0.042525 0.555019 Mulliken atomic charges: 1 1 N -0.510125 2 C -0.201831 3 C -0.201830 4 H 0.309899 5 H 0.157633 6 H 0.144310 7 H 0.144311 8 H 0.157633 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.200226 2 C 0.100113 3 C 0.100114 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 N -0.355556 2 C 0.176532 3 C 0.176532 4 H 0.112036 5 H -0.021817 6 H -0.032956 7 H -0.032955 8 H -0.021816 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.243520 2 C 0.121760 3 C 0.121761 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): = 141.7972 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.7601 Z= 1.5519 Tot= 1.7281 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.4268 YY= -20.1536 ZZ= -18.2020 XY= 0.0000 XZ= 0.0000 YZ= 2.5712 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5006 YY= -1.2261 ZZ= 0.7255 XY= 0.0000 XZ= 0.0000 YZ= 2.5712 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 2.8818 ZZZ= 1.6230 XYY= -0.0001 XXY= -0.9641 XXZ= 0.1212 XZZ= 0.0000 YZZ= -0.3979 YYZ= 3.1114 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -80.7444 YYYY= -68.1388 ZZZZ= -34.1326 XXXY= 0.0000 XXXZ= 0.0000 YYYX= -0.0001 YYYZ= 5.6690 ZZZX= 0.0000 ZZZY= 2.7788 XXYY= -24.5013 XXZZ= -17.1450 YYZZ= -16.8022 XXYZ= 0.8076 YYXZ= -0.0001 ZZXY= 0.0000 N-N= 7.600395634883D+01 E-N=-4.625980168588D+02 KE= 1.326286588715D+02 Exact polarizability: 29.608 0.000 24.316 0.000 1.603 24.999 Approx polarizability: 39.159 0.000 34.085 0.000 1.359 33.272 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000036 -0.001411158 0.000223272 2 6 0.000095836 0.000451713 0.000097985 3 6 -0.000096538 0.000452070 0.000098715 4 1 0.000000624 0.000292460 -0.000290013 5 1 -0.000140709 0.000083874 -0.000119964 6 1 -0.000132289 0.000023237 0.000055047 7 1 0.000132292 0.000023261 0.000054969 8 1 0.000140748 0.000084543 -0.000120011 ------------------------------------------------------------------- Cartesian Forces: Max 0.001411158 RMS 0.000340455 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 76.0039563488 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 76.0039563488 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= 1794756. SCF Done: E(RB+HF-LYP) = -133.918284917 A.U. after 8 cycles Convg = 0.6891D-08 -V/T = 2.0097 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= 4.88D-16 Conv= 1.00D-12. Inverted reduced A of dimension 30 with in-core refinement. Isotropic polarizability for W= 0.000000 26.29 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.32591 -10.21152 -10.21123 -0.94863 -0.65461 Alpha occ. eigenvalues -- -0.61244 -0.51707 -0.46388 -0.37393 -0.33827 Alpha occ. eigenvalues -- -0.33103 -0.24351 Alpha virt. eigenvalues -- 0.07759 0.12476 0.13205 0.14655 0.15511 Alpha virt. eigenvalues -- 0.22248 0.23121 0.27588 0.47555 0.55978 Alpha virt. eigenvalues -- 0.57301 0.58605 0.63738 0.68475 0.74122 Alpha virt. eigenvalues -- 0.79933 0.81785 0.81904 0.90391 0.92162 Alpha virt. eigenvalues -- 0.92507 0.93693 0.95629 1.28450 1.34586 Alpha virt. eigenvalues -- 1.48641 1.66860 1.80055 1.84930 1.93901 Alpha virt. eigenvalues -- 1.96068 2.04769 2.12968 2.28190 2.28250 Alpha virt. eigenvalues -- 2.42995 2.48441 2.51663 2.62466 2.82334 Alpha virt. eigenvalues -- 3.79915 4.18905 4.35948 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.891565 0.224211 0.224211 0.288317 -0.032806 -0.025932 2 C 0.224211 5.015568 0.275255 -0.028551 0.384022 0.374073 3 C 0.224211 0.275255 5.015567 -0.028550 -0.021495 -0.021083 4 H 0.288317 -0.028551 -0.028550 0.480837 0.004208 -0.010491 5 H -0.032806 0.384022 -0.021495 0.004208 0.539968 -0.041763 6 H -0.025932 0.374073 -0.021083 -0.010491 -0.041763 0.588688 7 H -0.025932 -0.021083 0.374073 -0.010491 0.001244 -0.003695 8 H -0.032806 -0.021495 0.384022 0.004208 -0.001572 0.001244 7 8 1 N -0.025932 -0.032806 2 C -0.021083 -0.021495 3 C 0.374073 0.384022 4 H -0.010491 0.004208 5 H 0.001244 -0.001572 6 H -0.003695 0.001244 7 H 0.588688 -0.041763 8 H -0.041763 0.539968 Mulliken atomic charges: 1 1 N -0.510828 2 C -0.201999 3 C -0.201999 4 H 0.300514 5 H 0.168196 6 H 0.138960 7 H 0.138960 8 H 0.168196 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.210314 2 C 0.105157 3 C 0.105157 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 N -0.356023 2 C 0.177289 3 C 0.177289 4 H 0.100279 5 H -0.012922 6 H -0.036496 7 H -0.036496 8 H -0.012921 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.255744 2 C 0.127871 3 C 0.127872 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): = 141.7788 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.8847 Z= 1.4241 Tot= 1.6766 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.3685 YY= -20.1873 ZZ= -18.2019 XY= 0.0000 XZ= 0.0000 YZ= 2.5935 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5508 YY= -1.2681 ZZ= 0.7173 XY= 0.0000 XZ= 0.0000 YZ= 2.5935 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 2.5352 ZZZ= 1.3418 XYY= -0.0001 XXY= -1.0980 XXZ= -0.0850 XZZ= 0.0000 YZZ= -0.5051 YYZ= 2.9675 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -80.4925 YYYY= -68.3566 ZZZZ= -34.1370 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 5.6464 ZZZX= 0.0000 ZZZY= 2.8542 XXYY= -24.4044 XXZZ= -17.0736 YYZZ= -16.8355 XXYZ= 0.9338 YYXZ= -0.0001 ZZXY= 0.0000 N-N= 7.600395634883D+01 E-N=-4.626016911286D+02 KE= 1.326303229436D+02 Exact polarizability: 29.538 0.000 24.338 0.000 1.596 25.008 Approx polarizability: 39.067 0.000 34.047 0.000 1.358 33.315 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000028 -0.000118501 0.000277190 2 6 0.000013673 0.000021350 -0.000399260 3 6 -0.000014370 0.000021702 -0.000398524 4 1 0.000000619 0.000039112 0.000018047 5 1 0.000098045 0.000064484 0.000086522 6 1 -0.000118347 -0.000046657 0.000164814 7 1 0.000118353 -0.000046637 0.000164740 8 1 -0.000098002 0.000065147 0.000086471 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399260 RMS 0.000150213 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 76.0039563488 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 76.0039563488 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= 1794756. SCF Done: E(RB+HF-LYP) = -133.920580953 A.U. after 8 cycles Convg = 0.6676D-08 -V/T = 2.0098 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. 2 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 8.81D-16 Conv= 1.00D-12. Inverted reduced A of dimension 29 with in-core refinement. Isotropic polarizability for W= 0.000000 26.24 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.32540 -10.21113 -10.21084 -0.94800 -0.65388 Alpha occ. eigenvalues -- -0.61199 -0.51523 -0.46474 -0.37335 -0.33813 Alpha occ. eigenvalues -- -0.33030 -0.24414 Alpha virt. eigenvalues -- 0.08285 0.12287 0.13238 0.14738 0.15606 Alpha virt. eigenvalues -- 0.22268 0.23375 0.27599 0.47600 0.56035 Alpha virt. eigenvalues -- 0.57404 0.58623 0.63773 0.68373 0.74104 Alpha virt. eigenvalues -- 0.79986 0.81752 0.81911 0.90348 0.92403 Alpha virt. eigenvalues -- 0.92709 0.93557 0.95637 1.28447 1.34650 Alpha virt. eigenvalues -- 1.48667 1.66905 1.80080 1.84955 1.93933 Alpha virt. eigenvalues -- 1.96121 2.04782 2.13007 2.28213 2.28289 Alpha virt. eigenvalues -- 2.43027 2.48477 2.51703 2.62464 2.82356 Alpha virt. eigenvalues -- 3.79929 4.18944 4.35989 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.900213 0.223978 0.223978 0.292546 -0.033978 -0.025296 2 C 0.223978 5.012573 0.276498 -0.028492 0.381790 0.377848 3 C 0.223978 0.276498 5.012572 -0.028491 -0.022789 -0.019733 4 H 0.292546 -0.028492 -0.028491 0.466142 0.004136 -0.009764 5 H -0.033978 0.381790 -0.022789 0.004136 0.558831 -0.041481 6 H -0.025296 0.377848 -0.019733 -0.009764 -0.041481 0.566694 7 H -0.025296 -0.019733 0.377848 -0.009764 0.001258 -0.003508 8 H -0.033977 -0.022789 0.381790 0.004136 -0.001769 0.001258 7 8 1 N -0.025296 -0.033977 2 C -0.019733 -0.022789 3 C 0.377848 0.381790 4 H -0.009764 0.004136 5 H 0.001258 -0.001769 6 H -0.003508 0.001258 7 H 0.566694 -0.041481 8 H -0.041481 0.558830 Mulliken atomic charges: 1 1 N -0.522168 2 C -0.201674 3 C -0.201673 4 H 0.309550 5 H 0.154000 6 H 0.153982 7 H 0.153982 8 H 0.154001 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.212618 2 C 0.106309 3 C 0.106309 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 N -0.368657 2 C 0.177916 3 C 0.177916 4 H 0.110584 5 H -0.024239 6 H -0.024642 7 H -0.024642 8 H -0.024238 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.258073 2 C 0.129036 3 C 0.129037 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): = 141.7413 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.8690 Z= 1.6640 Tot= 1.8772 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.3652 YY= -20.1748 ZZ= -18.1673 XY= 0.0000 XZ= 0.0000 YZ= 2.5355 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5372 YY= -1.2724 ZZ= 0.7352 XY= 0.0000 XZ= 0.0000 YZ= 2.5355 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 2.6153 ZZZ= 1.8654 XYY= -0.0001 XXY= -1.0750 XXZ= 0.3107 XZZ= 0.0000 YZZ= -0.4761 YYZ= 3.2154 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -80.4859 YYYY= -68.2516 ZZZZ= -33.9837 XXXY= 0.0000 XXXZ= 0.0000 YYYX= -0.0001 YYYZ= 5.6338 ZZZX= 0.0000 ZZZY= 2.6703 XXYY= -24.4308 XXZZ= -17.0161 YYZZ= -16.7940 XXYZ= 0.6999 YYXZ= -0.0001 ZZXY= 0.0000 N-N= 7.600395634883D+01 E-N=-4.626130248370D+02 KE= 1.326274450046D+02 Exact polarizability: 29.519 0.000 24.280 0.000 1.667 24.919 Approx polarizability: 39.031 0.000 33.978 0.000 1.464 33.146 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000022 0.000110270 -0.000399657 2 6 0.000140722 0.000048155 0.000502788 3 6 -0.000141418 0.000048507 0.000503519 4 1 0.000000625 -0.000089691 0.000052631 5 1 -0.000082785 -0.000061136 -0.000140719 6 1 0.000070526 0.000002174 -0.000188860 7 1 -0.000070520 0.000002192 -0.000188933 8 1 0.000082828 -0.000060471 -0.000140768 ------------------------------------------------------------------- Cartesian Forces: Max 0.000503519 RMS 0.000191000 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 3 J= 2 Difference= 7.6266911321D-05 Isotropic polarizability= 26.27 Bohr**3. 1 2 3 1 0.295278D+02 2 0.221923D-04 0.243087D+02 3 -0.206688D-04 0.163168D+01 0.249629D+02 Max difference between analytic and numerical dipole moments: I= 3 Difference= 1.4049698910D-05 Max difference between off-diagonal polar derivs: MXY= 3 2 M= 2 D= 3.3647434215D-04 Max difference in off-diagonal hyperpolarizabilities= 6.4338582313D-04 ZXX Final packed hyperpolarizability: K= 1 block: 1 1 0.125127D-02 K= 2 block: 1 2 1 -0.424665D+02 2 -0.888734D-03 -0.343329D+01 K= 3 block: 1 2 3 1 0.508677D+01 2 -0.181254D-03 0.155214D+02 3 0.339216D-04 -0.188002D+02 0.237153D+02 Full mass-weighted force constant matrix: Low frequencies --- -30.3090 -18.6956 -5.4110 -0.0007 -0.0006 0.0009 Low frequencies --- 773.2664 874.2496 881.9116 Diagonal vibrational polarizability: 0.7367531 3.7453670 0.1974745 Diagonal vibrational hyperpolarizability: -0.0002743 -14.2155956 0.4232358 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 -- 773.2639 874.2494 881.9112 Red. masses -- 1.1962 8.3333 2.6361 Frc consts -- 0.4214 3.7526 1.2080 IR Inten -- 30.8549 0.0005 46.8258 Raman Activ -- 6.7559 7.9648 10.7067 Depolar (P) -- 0.7493 0.7500 0.7283 Depolar (U) -- 0.8567 0.8571 0.8428 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.09 -0.01 0.44 0.00 0.00 0.00 0.25 -0.07 2 6 0.04 -0.04 0.02 -0.23 -0.41 0.04 0.14 -0.11 0.00 3 6 -0.04 -0.04 0.02 -0.23 0.41 -0.04 -0.14 -0.11 0.00 4 1 0.00 -0.24 0.21 0.15 0.00 0.00 0.00 -0.05 0.15 5 1 0.41 -0.24 -0.13 -0.26 -0.21 0.00 -0.11 -0.11 0.18 6 1 -0.37 0.19 -0.17 -0.14 -0.18 0.11 0.50 -0.29 0.17 7 1 0.37 0.19 -0.17 -0.14 0.18 -0.11 -0.50 -0.29 0.17 8 1 -0.41 -0.24 -0.13 -0.26 0.21 0.00 0.11 -0.11 0.18 4 5 6 A A A Frequencies -- 921.8513 1015.0192 1113.1710 Red. masses -- 1.0510 1.0495 1.3163 Frc consts -- 0.5262 0.6370 0.9610 IR Inten -- 12.5070 9.6705 2.2483 Raman Activ -- 1.1639 6.7372 1.6294 Depolar (P) -- 0.7500 0.7098 0.7500 Depolar (U) -- 0.8571 0.8302 0.8571 Atom AN X Y Z X Y Z X Y Z 1 7 -0.03 0.00 0.00 0.00 -0.01 0.00 0.06 0.00 0.00 2 6 -0.01 -0.01 0.03 0.02 0.02 0.03 -0.06 0.09 -0.03 3 6 -0.01 0.01 -0.03 -0.02 0.02 0.03 -0.06 -0.09 0.03 4 1 0.55 0.00 0.00 0.00 0.52 -0.33 -0.12 0.00 0.00 5 1 0.12 0.32 -0.17 0.31 0.01 -0.15 0.09 -0.34 0.04 6 1 -0.10 -0.42 -0.09 -0.03 -0.43 -0.08 0.31 -0.50 0.07 7 1 -0.10 0.42 0.09 0.03 -0.43 -0.08 0.31 0.50 -0.07 8 1 0.12 -0.32 0.17 -0.31 0.01 -0.15 0.09 0.34 -0.04 7 8 9 A A A Frequencies -- 1127.0063 1160.9132 1254.1883 Red. masses -- 1.3105 1.1128 2.5621 Frc consts -- 0.9807 0.8836 2.3745 IR Inten -- 5.1741 2.7514 18.1055 Raman Activ -- 4.0319 2.8104 19.9739 Depolar (P) -- 0.4001 0.7500 0.1689 Depolar (U) -- 0.5716 0.8571 0.2890 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.06 0.04 0.00 0.00 0.00 0.00 -0.13 0.10 2 6 -0.01 0.09 -0.04 0.02 -0.02 -0.06 0.23 0.00 -0.05 3 6 0.01 0.09 -0.04 0.02 0.02 0.06 -0.23 0.00 -0.05 4 1 0.00 -0.19 0.11 -0.35 0.00 0.00 0.00 0.37 -0.24 5 1 0.20 -0.56 0.08 -0.39 0.42 0.01 0.12 0.13 -0.02 6 1 0.30 -0.09 0.08 0.28 -0.16 0.05 0.18 0.52 0.00 7 1 -0.30 -0.09 0.08 0.28 0.16 -0.05 -0.18 0.52 0.00 8 1 -0.20 -0.56 0.08 -0.39 -0.42 -0.01 -0.12 0.13 -0.02 10 11 12 A A A Frequencies -- 1288.2656 1314.0737 1524.4929 Red. masses -- 1.3051 1.4842 1.0780 Frc consts -- 1.2762 1.5100 1.4761 IR Inten -- 8.4416 5.2290 0.1218 Raman Activ -- 5.8883 19.1991 9.4474 Depolar (P) -- 0.7500 0.4163 0.7500 Depolar (U) -- 0.8571 0.5879 0.8571 Atom AN X Y Z X Y Z X Y Z 1 7 0.06 0.00 0.00 0.00 0.09 0.10 0.01 0.00 0.00 2 6 0.00 0.02 0.11 -0.07 -0.06 -0.05 0.05 0.02 0.00 3 6 0.00 -0.02 -0.11 0.07 -0.06 -0.05 0.05 -0.02 0.00 4 1 -0.79 0.00 0.00 0.00 0.66 -0.26 0.01 0.00 0.00 5 1 0.23 0.19 -0.09 -0.19 -0.36 0.11 -0.35 -0.16 0.30 6 1 -0.23 -0.14 -0.04 -0.11 0.19 -0.03 -0.37 -0.23 -0.26 7 1 -0.23 0.14 0.04 0.11 0.19 -0.03 -0.37 0.23 0.26 8 1 0.23 -0.19 0.09 0.19 -0.36 0.11 -0.35 0.16 -0.30 13 14 15 A A A Frequencies -- 1555.3423 3122.2490 3127.8723 Red. masses -- 1.2479 1.0480 1.0580 Frc consts -- 1.7786 6.0191 6.0988 IR Inten -- 1.6616 34.8607 17.7921 Raman Activ -- 5.7799 17.5944 171.2924 Depolar (P) -- 0.7130 0.7500 0.0716 Depolar (U) -- 0.8324 0.8571 0.1337 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.09 -0.05 0.00 -0.04 -0.02 0.01 0.04 0.02 -0.01 3 6 0.09 -0.05 0.00 -0.04 0.02 -0.01 -0.04 0.02 -0.01 4 1 0.00 0.07 -0.02 0.00 0.00 0.00 0.00 -0.02 -0.01 5 1 0.32 0.15 -0.32 0.21 0.13 0.36 -0.21 -0.13 -0.36 6 1 0.35 0.24 0.28 0.25 0.08 -0.49 -0.25 -0.08 0.49 7 1 -0.35 0.24 0.28 0.25 -0.08 0.49 0.25 -0.08 0.49 8 1 -0.32 0.15 -0.32 0.21 -0.13 -0.36 0.21 -0.13 -0.36 16 17 18 A A A Frequencies -- 3199.1908 3212.5952 3477.0818 Red. masses -- 1.1202 1.1191 1.0769 Frc consts -- 6.7548 6.8049 7.6712 IR Inten -- 0.9048 42.4924 1.0179 Raman Activ -- 103.2818 35.7511 99.6278 Depolar (P) -- 0.7500 0.5874 0.2880 Depolar (U) -- 0.8571 0.7400 0.4472 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.06 2 6 -0.01 -0.01 -0.07 0.01 0.01 0.07 0.00 0.00 0.00 3 6 -0.01 0.01 0.07 -0.01 0.01 0.07 0.00 0.00 0.00 4 1 0.01 0.00 0.00 0.00 0.02 0.04 0.00 0.54 0.84 5 1 0.28 0.18 0.45 -0.28 -0.17 -0.45 0.01 0.00 0.01 6 1 -0.20 -0.06 0.37 0.21 0.06 -0.37 -0.01 0.00 0.03 7 1 -0.20 0.06 -0.37 -0.21 0.06 -0.37 0.01 0.00 0.03 8 1 0.28 -0.18 -0.45 0.28 -0.17 -0.45 -0.01 0.00 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 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 -- 78.87051 85.36308 134.56579 X 1.00000 0.00001 0.00000 Y -0.00001 0.99678 0.08015 Z 0.00000 -0.08015 0.99678 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.09818 1.01465 0.64365 Rotational constants (GHZ): 22.88233 21.14194 13.41159 Zero-point vibrational energy 185078.7 (Joules/Mol) 44.23486 (Kcal/Mol) Vibrational temperatures: 1112.55 1257.85 1268.87 1326.34 1460.38 (Kelvin) 1601.60 1621.51 1670.29 1804.50 1853.52 1890.66 2193.40 2237.79 4492.21 4500.31 4602.92 4622.20 5002.74 Zero-point correction= 0.070493 (Hartree/Particle) Thermal correction to Energy= 0.073723 Thermal correction to Enthalpy= 0.074668 Thermal correction to Gibbs Free Energy= 0.046322 Sum of electronic and zero-point Energies= -133.848896 Sum of electronic and thermal Energies= -133.845665 Sum of electronic and thermal Enthalpies= -133.844721 Sum of electronic and thermal Free Energies= -133.873067 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.262 9.907 59.659 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.205 Rotational 0.889 2.981 21.432 Vibrational 44.485 3.946 1.022 Q Log10(Q) Ln(Q) Total Bot 0.493840D-21 -21.306414 -49.059831 Total V=0 0.131198D+12 11.117929 25.599977 Vib (Bot) 0.412936D-32 -32.384117 -74.567185 Vib (V=0) 0.109705D+01 0.040226 0.092623 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.110993D+08 7.045297 16.222395 Rotational 0.107747D+05 4.032406 9.284958 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000002003 -0.000052248 -0.000003448 2 6 0.000049486 0.000055869 -0.000057124 3 6 -0.000074675 0.000056649 0.000015727 4 1 0.000016433 0.000023679 0.000026670 5 1 0.000006415 -0.000018268 -0.000011070 6 1 -0.000009040 -0.000023694 0.000025275 7 1 0.000026478 -0.000023765 0.000004319 8 1 -0.000013093 -0.000018223 -0.000000350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074675 RMS 0.000032737 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 N -0.000002( 1) -0.000052( 9) -0.000003( 17) 2 C 0.000049( 2) 0.000056( 10) -0.000057( 18) 3 C -0.000075( 3) 0.000057( 11) 0.000016( 19) 4 H 0.000016( 4) 0.000024( 12) 0.000027( 20) 5 H 0.000006( 5) -0.000018( 13) -0.000011( 21) 6 H -0.000009( 6) -0.000024( 14) 0.000025( 22) 7 H 0.000026( 7) -0.000024( 15) 0.000004( 23) 8 H -0.000013( 8) -0.000018( 16) 0.000000( 24) ------------------------------------------------------------------------ Internal Forces: Max 0.000074675 RMS 0.000032737 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 --- 0.02445 0.03517 0.04306 0.05706 0.05831 Eigenvalues --- 0.10177 0.10916 0.13285 0.16026 0.16936 Eigenvalues --- 0.27304 0.28914 0.38710 0.62451 0.76025 Eigenvalues --- 0.84625 0.90244 1.09609 Angle between quadratic step and forces= 63.77 degrees. Linear search not attempted -- first point. TrRot= -0.000020 0.000049 -0.000035 0.000003 -0.000001 0.000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.83858 0.00000 0.00000 -0.00007 -0.00009 -0.83868 Y1 -0.08968 -0.00005 0.00000 -0.00010 -0.00005 -0.08974 Z1 -1.42361 0.00000 0.00000 -0.00013 -0.00016 -1.42377 X2 -0.82806 0.00005 0.00000 0.00008 0.00006 -0.82799 Y2 -0.06459 0.00006 0.00000 0.00019 0.00024 -0.06435 Z2 1.35925 -0.00006 0.00000 -0.00008 -0.00012 1.35913 X3 1.59028 -0.00007 0.00000 -0.00012 -0.00014 1.59014 Y3 -0.06466 0.00006 0.00000 0.00019 0.00025 -0.06441 Z3 -0.06528 0.00002 0.00000 0.00003 0.00000 -0.06528 X4 -1.23329 0.00002 0.00000 0.00023 0.00020 -1.23309 Y4 1.67375 0.00002 0.00000 0.00020 0.00024 1.67399 Z4 -2.09374 0.00003 0.00000 0.00037 0.00034 -2.09340 X5 -1.50597 0.00001 0.00000 0.00079 0.00078 -1.50519 Y5 -1.79385 -0.00002 0.00000 -0.00019 -0.00015 -1.79400 Z5 2.23941 -0.00001 0.00000 -0.00022 -0.00026 2.23915 X6 -1.36828 -0.00001 0.00000 -0.00070 -0.00073 -1.36901 Y6 1.65874 -0.00002 0.00000 -0.00026 -0.00022 1.65852 Z6 2.34643 0.00003 0.00000 0.00023 0.00020 2.34662 X7 2.71566 0.00003 0.00000 0.00054 0.00051 2.71617 Y7 1.65862 -0.00002 0.00000 -0.00026 -0.00019 1.65843 Z7 -0.05923 0.00000 0.00000 -0.00050 -0.00053 -0.05976 X8 2.68866 -0.00001 0.00000 -0.00058 -0.00059 2.68807 Y8 -1.79397 -0.00002 0.00000 -0.00019 -0.00012 -1.79409 Z8 -0.23145 0.00000 0.00000 0.00057 0.00054 -0.23091 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.000775 0.001800 YES RMS Displacement 0.000350 0.001200 YES Predicted change in Energy=-6.068575D-08 Optimization completed. -- Stationary point found. 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0000035|||@ IT IS THE BEHAVIOR AND DISTRIBUTION OF THE ELECTRONS AROUND THE NUCLEUS THAT GIVES THE FUNDAMENTAL CHARACTER OF AN ATOM: IT MUST BE THE SAME FOR MOLECULES. -- C. A. COULSON, 1951 Job cpu time: 0 days 0 hours 5 minutes 22.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 16 03:43:31 2010.