Entering Gaussian System, Link 0=g03 Input=a0001.gjf Output=a0001.log Initial command: l1.exe .\gxx.inp a0001.log /scrdir=.\ Entering Link 1 = l1.exe PID= 3436. 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; --------- Formamide --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0.70122 0. 0.84408 H 0.64742 0. 1.8515 H 1.61047 0. 0.40166 C -0.41536 0. 0.06404 H -1.34436 0. 0.66952 O -0.41623 0. -1.15193 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 0.701217 0.000000 0.844081 2 1 0 0.647424 0.000000 1.851501 3 1 0 1.610468 0.000000 0.401661 4 6 0 -0.415363 0.000000 0.064037 5 1 0 -1.344356 0.000000 0.669518 6 8 0 -0.416234 0.000000 -1.151933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.008856 0.000000 3 H 1.011174 1.740543 0.000000 4 C 1.362065 2.079554 2.053773 0.000000 5 H 2.053008 2.316090 2.966940 1.108889 0.000000 6 O 2.287524 3.186218 2.553659 1.215970 2.044282 6 6 O 0.000000 Stoichiometry CH3NO Framework group CS[SG(CH3NO)] Deg. of freedom 9 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.941069 -0.564417 0.000000 2 1 0 -1.928530 -0.357751 0.000000 3 1 0 -0.642358 -1.530462 0.000000 4 6 0 0.000000 0.420271 0.000000 5 1 0 -0.456860 1.430673 0.000000 6 8 0 1.201904 0.235854 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.3608009 11.2778647 9.7751209 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom N1 Shell 1 S 6 bf 1 - 1 -1.778362805244 -1.066593232294 0.000000000000 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 -1.778362805244 -1.066593232294 0.000000000000 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 -1.778362805244 -1.066593232294 0.000000000000 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N1 Shell 4 D 1 bf 10 - 15 -1.778362805244 -1.066593232294 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 -3.644393764135 -0.676052133236 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 -3.644393764135 -0.676052133236 0.000000000000 0.1612777588D+00 0.1000000000D+01 Atom H3 Shell 7 S 3 bf 18 - 18 -1.213880033328 -2.892154582421 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 8 S 1 bf 19 - 19 -1.213880033328 -2.892154582421 0.000000000000 0.1612777588D+00 0.1000000000D+01 Atom C4 Shell 9 S 6 bf 20 - 20 0.000000000000 0.794196552998 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 10 SP 3 bf 21 - 24 0.000000000000 0.794196552998 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 11 SP 1 bf 25 - 28 0.000000000000 0.794196552998 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 12 D 1 bf 29 - 34 0.000000000000 0.794196552998 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 13 S 3 bf 35 - 35 -0.863341090172 2.703579895080 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 14 S 1 bf 36 - 36 -0.863341090172 2.703579895080 0.000000000000 0.1612777588D+00 0.1000000000D+01 Atom O6 Shell 15 S 6 bf 37 - 37 2.271269315543 0.445700016080 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O6 Shell 16 SP 3 bf 38 - 41 2.271269315543 0.445700016080 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O6 Shell 17 SP 1 bf 42 - 45 2.271269315543 0.445700016080 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O6 Shell 18 D 1 bf 46 - 51 2.271269315543 0.445700016080 0.000000000000 0.8000000000D+00 0.1000000000D+01 There are 39 symmetry adapted basis functions of A' symmetry. There are 12 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. 51 basis functions, 96 primitive gaussians, 51 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 71.0046957451 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 51 RedAO= T NBF= 39 12 NBsUse= 51 1.00D-06 NBFU= 39 12 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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') 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= 1453012. 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) = -169.888842955 A.U. after 13 cycles Convg = 0.9528D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 51 NBasis= 51 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 51 NOA= 12 NOB= 12 NVA= 39 NVB= 39 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 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= 1310633. There are 21 degrees of freedom in the 1st order CPHF. 18 vectors were produced by pass 0. AX will form 18 AO Fock derivatives at one time. 18 vectors were produced by pass 1. 18 vectors were produced by pass 2. 18 vectors were produced by pass 3. 18 vectors were produced by pass 4. 10 vectors were produced by pass 5. 1 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 1.28D-15 Conv= 1.00D-12. Inverted reduced A of dimension 101 with in-core refinement. Isotropic polarizability for W= 0.000000 19.90 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.11685 -14.36579 -10.28953 -1.03150 -0.90941 Alpha occ. eigenvalues -- -0.62728 -0.55761 -0.47939 -0.40987 -0.40082 Alpha occ. eigenvalues -- -0.27243 -0.25474 Alpha virt. eigenvalues -- 0.02975 0.07208 0.10847 0.16330 0.26884 Alpha virt. eigenvalues -- 0.34268 0.53537 0.55329 0.64885 0.67860 Alpha virt. eigenvalues -- 0.69587 0.71105 0.83967 0.86051 0.87033 Alpha virt. eigenvalues -- 0.88554 1.00655 1.07508 1.21277 1.29123 Alpha virt. eigenvalues -- 1.37540 1.47457 1.51592 1.68473 1.77739 Alpha virt. eigenvalues -- 1.85088 1.86877 2.03400 2.10013 2.27202 Alpha virt. eigenvalues -- 2.29119 2.48716 2.63075 2.66371 2.90927 Alpha virt. eigenvalues -- 3.00660 3.73568 3.86136 4.18143 Molecular Orbital Coefficients 1 2 3 4 5 (A')--O (A')--O (A')--O (A')--O (A')--O EIGENVALUES -- -19.11685 -14.36579 -10.28953 -1.03150 -0.90941 1 1 N 1S -0.00001 0.99260 -0.00018 -0.06097 -0.18943 2 2S 0.00000 0.03485 -0.00009 0.12583 0.39761 3 2PX -0.00003 -0.00011 -0.00019 0.03746 0.00261 4 2PY 0.00009 -0.00006 -0.00033 0.02384 0.02065 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00020 0.00466 0.00140 0.11842 0.40280 7 3PX 0.00057 0.00006 -0.00079 0.02491 -0.00493 8 3PY -0.00058 0.00003 0.00066 0.00464 0.00549 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00014 -0.00843 -0.00037 0.00727 0.00809 11 4YY 0.00008 -0.00843 -0.00046 0.00402 0.00910 12 4ZZ -0.00001 -0.00846 -0.00002 -0.00605 -0.01706 13 4XY 0.00002 -0.00005 -0.00036 0.00444 -0.00465 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.00018 0.00030 -0.00020 0.02664 0.12149 17 2S 0.00000 -0.00057 -0.00018 0.00146 0.00453 18 3 H 1S -0.00014 0.00030 0.00015 0.02948 0.11259 19 2S -0.00026 -0.00059 0.00035 -0.00087 0.00286 20 4 C 1S 0.00002 0.00004 0.99279 -0.13023 -0.03337 21 2S 0.00054 0.00023 0.04819 0.25726 0.06858 22 2PX -0.00005 -0.00021 0.00024 0.14361 -0.19537 23 2PY -0.00005 -0.00027 -0.00053 -0.05364 -0.07724 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3S -0.00301 -0.00066 -0.00668 0.07404 0.01354 26 3PX -0.00283 0.00024 0.00266 -0.02177 -0.01108 27 3PY 0.00102 0.00017 -0.00142 0.02667 0.00694 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XX -0.00087 0.00009 -0.00841 0.02014 -0.00819 30 4YY -0.00006 0.00009 -0.00927 -0.01454 0.01272 31 4ZZ -0.00001 -0.00001 -0.00983 -0.02201 -0.00314 32 4XY 0.00015 0.00007 0.00007 -0.00540 0.01800 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 5 H 1S -0.00002 -0.00001 -0.00027 0.03216 0.01950 36 2S -0.00062 0.00004 0.00279 -0.01680 0.00302 37 6 O 1S 0.99277 0.00000 -0.00015 -0.17972 0.08338 38 2S 0.02576 0.00003 0.00036 0.39009 -0.18700 39 2PX -0.00120 0.00002 0.00000 -0.15508 0.04644 40 2PY 0.00015 0.00001 -0.00002 0.01838 -0.02163 41 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 3S 0.01351 -0.00007 -0.00278 0.36277 -0.16334 43 3PX -0.00152 0.00006 0.00185 -0.05396 0.00497 44 3PY 0.00013 0.00002 -0.00011 0.00058 -0.00860 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4XX -0.00754 -0.00006 -0.00021 0.01080 -0.00053 47 4YY -0.00807 0.00000 0.00022 -0.00941 0.00115 48 4ZZ -0.00808 0.00002 0.00033 -0.00670 0.00087 49 4XY -0.00007 -0.00004 0.00005 -0.00227 0.00283 50 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (A')--O (A')--O (A')--O (A')--O (A")--O EIGENVALUES -- -0.62728 -0.55761 -0.47939 -0.40987 -0.40082 1 1 N 1S 0.04464 0.00080 -0.01407 -0.00494 0.00000 2 2S -0.09787 -0.00033 0.03250 0.01201 0.00000 3 2PX 0.14983 0.43535 -0.00555 0.12389 0.00000 4 2PY 0.30997 -0.12522 0.34210 -0.05023 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.31129 6 3S -0.13506 0.00332 0.05418 0.01355 0.00000 7 3PX 0.07216 0.21340 0.00080 0.05117 0.00000 8 3PY 0.13928 -0.06923 0.18755 -0.00951 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.21342 10 4XX -0.00575 -0.01483 0.00936 -0.01515 0.00000 11 4YY -0.00215 0.00869 -0.01853 0.01219 0.00000 12 4ZZ 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0.00000 0.00000 0.00000 0.05319 0.00000 46 4XX 0.00844 0.01109 0.00094 0.00000 0.00473 47 4YY -0.00050 -0.00015 0.00006 0.00000 -0.00018 48 4ZZ -0.00048 -0.00016 -0.00002 0.00000 -0.00042 49 4XY 0.00037 0.00049 0.00281 0.00000 0.00005 50 4XZ 0.00000 0.00000 0.00000 0.00542 0.00000 51 4YZ 0.00000 0.00000 0.00000 0.00010 0.00000 26 27 28 29 30 26 3PX 0.03082 27 3PY 0.00000 0.06190 28 3PZ 0.00000 0.00000 0.08227 29 4XX 0.00000 0.00000 0.00000 0.00258 30 4YY 0.00000 0.00000 0.00000 -0.00068 0.00283 31 4ZZ 0.00000 0.00000 0.00000 -0.00011 0.00026 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 5 H 1S 0.01350 0.01422 0.00000 -0.00175 0.00532 36 2S 0.01627 -0.01098 0.00000 -0.00437 0.00690 37 6 O 1S -0.00008 -0.00001 0.00000 -0.00077 0.00001 38 2S -0.00295 -0.00033 0.00000 0.00858 -0.00088 39 2PX 0.00128 0.00065 0.00000 0.00146 -0.00162 40 2PY 0.00372 0.02910 0.00000 0.00129 0.00031 41 2PZ 0.00000 0.00000 0.02868 0.00000 0.00000 42 3S -0.01820 0.00085 0.00000 0.01016 -0.00174 43 3PX 0.00017 0.00143 0.00000 0.00024 -0.00378 44 3PY 0.00644 0.06644 0.00000 0.00113 -0.00026 45 3PZ 0.00000 0.00000 0.06206 0.00000 0.00000 46 4XX 0.00057 0.00004 0.00000 0.00005 -0.00030 47 4YY 0.00081 -0.00010 0.00000 -0.00009 0.00003 48 4ZZ 0.00051 -0.00004 0.00000 -0.00005 0.00001 49 4XY 0.00004 0.00161 0.00000 0.00006 0.00002 50 4XZ 0.00000 0.00000 0.00210 0.00000 0.00000 51 4YZ 0.00000 0.00000 0.00004 0.00000 0.00000 31 32 33 34 35 31 4ZZ 0.00160 32 4XY 0.00000 0.00635 33 4XZ 0.00000 0.00000 0.00322 34 4YZ 0.00000 0.00000 0.00000 0.00058 35 5 H 1S -0.00049 0.00466 0.00000 0.00000 0.22144 36 2S 0.00025 0.00162 0.00000 0.00000 0.12816 37 6 O 1S 0.00000 -0.00006 0.00000 0.00000 0.00000 38 2S -0.00051 0.00051 0.00000 0.00000 -0.00006 39 2PX -0.00104 0.00162 0.00000 0.00000 -0.00012 40 2PY -0.00002 0.00803 0.00000 0.00000 -0.00028 41 2PZ 0.00000 0.00000 0.00659 -0.00002 0.00000 42 3S -0.00128 0.00026 0.00000 0.00000 -0.00006 43 3PX -0.00285 0.00037 0.00000 0.00000 -0.00118 44 3PY -0.00004 0.00896 0.00000 0.00000 -0.00611 45 3PZ 0.00000 0.00000 0.00661 -0.00006 0.00000 46 4XX -0.00025 0.00009 0.00000 0.00000 -0.00004 47 4YY 0.00002 0.00002 0.00000 0.00000 0.00000 48 4ZZ 0.00004 -0.00002 0.00000 0.00000 0.00000 49 4XY -0.00001 0.00053 0.00000 0.00000 0.00003 50 4XZ 0.00000 0.00000 0.00075 0.00001 0.00000 51 4YZ 0.00000 0.00000 0.00003 0.00000 0.00000 36 37 38 39 40 36 2S 0.22487 37 6 O 1S 0.00002 2.07829 38 2S -0.00115 -0.04225 0.50436 39 2PX -0.00323 0.00000 0.00000 0.59659 40 2PY -0.00915 0.00000 0.00000 0.00000 0.79674 41 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 3S 0.00742 -0.04003 0.43600 0.00000 0.00000 43 3PX -0.00660 0.00000 0.00000 0.15402 0.00000 44 3PY -0.03435 0.00000 0.00000 0.00000 0.26877 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4XX -0.00084 -0.00034 -0.00542 0.00000 0.00000 47 4YY -0.00015 -0.00039 -0.00527 0.00000 0.00000 48 4ZZ -0.00010 -0.00045 -0.00340 0.00000 0.00000 49 4XY -0.00033 0.00000 0.00000 0.00000 0.00000 50 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 2PZ 0.59751 42 3S 0.00000 0.74910 43 3PX 0.00000 0.00000 0.16167 44 3PY 0.00000 0.00000 0.00000 0.36314 45 3PZ 0.19835 0.00000 0.00000 0.00000 0.26394 46 4XX 0.00000 -0.01972 0.00000 0.00000 0.00000 47 4YY 0.00000 -0.00769 0.00000 0.00000 0.00000 48 4ZZ 0.00000 -0.00453 0.00000 0.00000 0.00000 49 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 50 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 4XX 0.00361 47 4YY 0.00002 0.00049 48 4ZZ 0.00001 0.00011 0.00025 49 4XY 0.00000 0.00000 0.00000 0.00168 50 4XZ 0.00000 0.00000 0.00000 0.00000 0.00214 51 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 51 4YZ 0.00005 Gross orbital populations: 1 1 1 N 1S 1.99153 2 2S 0.77020 3 2PX 0.79871 4 2PY 0.80197 5 2PZ 0.97763 6 3S 0.79084 7 3PX 0.39418 8 3PY 0.38907 9 3PZ 0.76203 10 4XX 0.02049 11 4YY 0.01811 12 4ZZ -0.02466 13 4XY 0.00547 14 4XZ 0.00139 15 4YZ 0.00124 16 2 H 1S 0.50328 17 2S 0.16017 18 3 H 1S 0.49819 19 2S 0.15797 20 4 C 1S 1.99173 21 2S 0.72668 22 2PX 0.73936 23 2PY 0.72877 24 2PZ 0.50453 25 3S 0.34938 26 3PX 0.06218 27 3PY 0.17234 28 3PZ 0.29329 29 4XX 0.01699 30 4YY 0.00506 31 4ZZ -0.03050 32 4XY 0.04856 33 4XZ 0.02423 34 4YZ 0.00453 35 5 H 1S 0.53523 36 2S 0.36212 37 6 O 1S 1.99261 38 2S 0.90740 39 2PX 0.91499 40 2PY 1.10533 41 2PZ 0.85575 42 3S 1.01770 43 3PX 0.42875 44 3PY 0.66282 45 3PZ 0.56497 46 4XX 0.00153 47 4YY -0.01281 48 4ZZ -0.00870 49 4XY 0.00693 50 4XZ 0.01018 51 4YZ 0.00024 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 7.084961 0.288507 0.282431 0.254991 -0.125763 -0.086933 2 H 0.288507 0.389572 -0.018644 -0.005339 0.006069 0.003281 3 H 0.282431 -0.018644 0.381048 -0.003814 0.007792 0.007354 4 C 0.254991 -0.005339 -0.003814 4.423251 0.362896 0.605144 5 H -0.125763 0.006069 0.007792 0.362896 0.702631 -0.056277 6 O -0.086933 0.003281 0.007354 0.605144 -0.056277 7.975144 Mulliken atomic charges: 1 1 N -0.698196 2 H 0.336554 3 H 0.343833 4 C 0.362871 5 H 0.102652 6 O -0.447714 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.017810 2 H 0.000000 3 H 0.000000 4 C 0.465523 5 H 0.000000 6 O -0.447714 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.682047 2 H 0.218972 3 H 0.219410 4 C 1.040239 5 H -0.067258 6 O -0.729316 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.243665 2 H 0.000000 3 H 0.000000 4 C 0.972981 5 H 0.000000 6 O -0.729316 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 146.0677 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.7538 Y= -0.7699 Z= 0.0000 Tot= 3.8320 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.6863 YY= -14.6063 ZZ= -18.4043 XY= -0.0211 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7874 YY= 2.2926 ZZ= -1.5053 XY= -0.0211 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -11.0332 YYY= -5.1013 ZZZ= 0.0000 XYY= -1.5967 XXY= -2.2809 XXZ= 0.0000 XZZ= 1.5471 YZZ= 0.2878 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -91.3667 YYYY= -40.1798 ZZZZ= -15.5470 XXXY= -13.2076 XXXZ= 0.0000 YYYX= -12.2009 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -25.6015 XXZZ= -21.1410 YYZZ= -11.3709 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -5.4035 N-N= 7.100469574508D+01 E-N=-5.399090416337D+02 KE= 1.683584225497D+02 Symmetry A' KE= 1.613349013858D+02 Symmetry A" KE= 7.023521163894D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A')--O -19.11685 29.02907 2 (A')--O -14.36579 21.95493 3 (A')--O -10.28953 15.88370 4 (A')--O -1.03150 2.54399 5 (A')--O -0.90941 2.09378 6 (A')--O -0.62728 1.64251 7 (A')--O -0.55761 1.39057 8 (A')--O -0.47939 1.58296 9 (A')--O -0.40987 2.28518 10 (A")--O -0.40082 1.52890 11 (A")--O -0.27243 1.98286 12 (A')--O -0.25474 2.26076 13 (A")--V 0.02975 2.01525 14 (A')--V 0.07208 1.17776 15 (A')--V 0.10847 1.03784 16 (A')--V 0.16330 1.28263 17 (A')--V 0.26884 1.43242 18 (A')--V 0.34268 2.22694 19 (A")--V 0.53537 1.97840 20 (A')--V 0.55329 1.88762 21 (A')--V 0.64885 1.95290 22 (A')--V 0.67860 2.36041 23 (A')--V 0.69587 3.18382 24 (A")--V 0.71105 2.71326 25 (A')--V 0.83967 2.39261 26 (A')--V 0.86051 2.74694 27 (A')--V 0.87033 3.02355 28 (A')--V 0.88554 3.16957 29 (A")--V 1.00655 3.51161 30 (A')--V 1.07508 2.99531 31 (A')--V 1.21277 2.46689 32 (A')--V 1.29123 2.72576 33 (A")--V 1.37540 2.58794 34 (A")--V 1.47457 2.64582 35 (A')--V 1.51592 2.54701 36 (A")--V 1.68473 2.88072 37 (A')--V 1.77739 2.89028 38 (A")--V 1.85088 2.90960 39 (A')--V 1.86877 3.40211 40 (A')--V 2.03400 3.30480 41 (A')--V 2.10013 3.92454 42 (A')--V 2.27202 3.75305 43 (A")--V 2.29119 3.53162 44 (A')--V 2.48716 4.20286 45 (A")--V 2.63075 3.86664 46 (A')--V 2.66371 4.48626 47 (A')--V 2.90927 4.70758 48 (A')--V 3.00660 4.92649 49 (A')--V 3.73568 9.91901 50 (A')--V 3.86136 10.46409 51 (A')--V 4.18143 10.06967 Total kinetic energy from orbitals= 1.683584225497D+02 Exact polarizability: 27.968 1.890 22.061 0.000 0.000 9.666 Approx polarizability: 47.173 2.954 28.168 0.000 0.000 12.923 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000223447 0.000000000 -0.000113762 2 1 -0.000073503 0.000000000 0.000028652 3 1 -0.000074114 0.000000000 0.000103548 4 6 -0.000191658 0.000000000 -0.000003893 5 1 0.000137220 0.000000000 -0.000012365 6 8 -0.000021392 0.000000000 -0.000002180 ------------------------------------------------------------------- Cartesian Forces: Max 0.000223447 RMS 0.000088664 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 N 0.000223( 1) 0.000000( 7) -0.000114( 13) 2 H -0.000074( 2) 0.000000( 8) 0.000029( 14) 3 H -0.000074( 3) 0.000000( 9) 0.000104( 15) 4 C -0.000192( 4) 0.000000( 10) -0.000004( 16) 5 H 0.000137( 5) 0.000000( 11) -0.000012( 17) 6 O -0.000021( 6) 0.000000( 12) -0.000002( 18) ------------------------------------------------------------------------ Internal Forces: Max 0.000223447 RMS 0.000088664 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. 51 basis functions, 96 primitive gaussians, 51 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 71.0046957451 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 51 RedAO= T NBF= 51 NBsUse= 51 1.00D-06 NBFU= 51 The nuclear repulsion energy is now 71.0046957451 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= 1452968. SCF Done: E(RB+HF-LYP) = -169.891683679 A.U. after 9 cycles Convg = 0.6476D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 51 NBasis= 51 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 51 NOA= 12 NOB= 12 NVA= 39 NVB= 39 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 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= 1310101. 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. 2 vectors were produced by pass 8. 2 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 4.44D-16 Conv= 1.00D-12. Inverted reduced A of dimension 28 with in-core refinement. Isotropic polarizability for W= 0.000000 19.85 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.11698 -14.36400 -10.28918 -1.03170 -0.90776 Alpha occ. eigenvalues -- -0.62587 -0.55551 -0.47864 -0.41064 -0.40048 Alpha occ. eigenvalues -- -0.27162 -0.25524 Alpha virt. eigenvalues -- 0.03004 0.07644 0.11074 0.16578 0.26865 Alpha virt. eigenvalues -- 0.34396 0.53583 0.55426 0.65010 0.68086 Alpha virt. eigenvalues -- 0.69603 0.71329 0.84082 0.85847 0.87365 Alpha virt. eigenvalues -- 0.88676 1.00484 1.07365 1.21406 1.29214 Alpha virt. eigenvalues -- 1.37624 1.47498 1.51573 1.68590 1.77705 Alpha virt. eigenvalues -- 1.85025 1.86873 2.03447 2.10135 2.27350 Alpha virt. eigenvalues -- 2.29177 2.48806 2.63054 2.66496 2.90848 Alpha virt. eigenvalues -- 3.00635 3.73738 3.86049 4.18201 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 7.072044 0.290546 0.283102 0.261580 -0.123353 -0.087010 2 H 0.290546 0.381323 -0.018435 -0.005599 0.005629 0.003207 3 H 0.283102 -0.018435 0.381941 -0.004661 0.007741 0.007278 4 C 0.261580 -0.005599 -0.004661 4.419068 0.363975 0.603774 5 H -0.123353 0.005629 0.007741 0.363975 0.696721 -0.056653 6 O -0.087010 0.003207 0.007278 0.603774 -0.056653 7.986658 Mulliken atomic charges: 1 1 N -0.696909 2 H 0.343328 3 H 0.343033 4 C 0.361862 5 H 0.105941 6 O -0.457255 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.010547 2 H 0.000000 3 H 0.000000 4 C 0.467803 5 H 0.000000 6 O -0.457255 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.682558 2 H 0.226925 3 H 0.219399 4 C 1.041725 5 H -0.064082 6 O -0.741409 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.236234 2 H 0.000000 3 H 0.000000 4 C 0.977643 5 H 0.000000 6 O -0.741409 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 146.0174 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.8878 Y= -0.7791 Z= 0.0000 Tot= 3.9651 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.6518 YY= -14.5790 ZZ= -18.3984 XY= -0.0216 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7754 YY= 2.2974 ZZ= -1.5220 XY= -0.0216 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -11.5235 YYY= -5.0789 ZZZ= 0.0000 XYY= -1.6868 XXY= -2.3449 XXZ= 0.0000 XZZ= 1.4925 YZZ= 0.2811 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -91.0120 YYYY= -40.0633 ZZZZ= -15.5340 XXXY= -13.1590 XXXZ= 0.0000 YYYX= -12.2265 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -25.5397 XXZZ= -21.1233 YYZZ= -11.3531 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -5.3994 N-N= 7.100469574508D+01 E-N=-5.399293151947D+02 KE= 1.683583644830D+02 Exact polarizability: 27.841 1.935 22.038 0.000 0.000 9.661 Approx polarizability: 46.858 3.079 28.173 0.000 0.000 12.914 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001378151 0.000912936 0.000000000 2 1 -0.000322662 0.000031479 0.000000000 3 1 -0.000353012 0.000087871 0.000000000 4 6 -0.003165577 -0.000477089 0.000000000 5 1 0.000082614 -0.000341523 0.000000000 6 8 0.002380485 -0.000213674 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003165577 RMS 0.001028875 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. 51 basis functions, 96 primitive gaussians, 51 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 71.0046957451 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 51 RedAO= T NBF= 51 NBsUse= 51 1.00D-06 NBFU= 51 The nuclear repulsion energy is now 71.0046957451 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= 1452968. SCF Done: E(RB+HF-LYP) = -169.886102110 A.U. after 9 cycles Convg = 0.6756D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 51 NBasis= 51 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 51 NOA= 12 NOB= 12 NVA= 39 NVB= 39 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 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= 1310101. 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. 2 vectors were produced by pass 8. 2 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 4.02D-16 Conv= 1.00D-12. Inverted reduced A of dimension 29 with in-core refinement. Isotropic polarizability for W= 0.000000 19.95 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.11676 -14.36762 -10.28989 -1.03132 -0.91107 Alpha occ. eigenvalues -- -0.62871 -0.55973 -0.48017 -0.40908 -0.40120 Alpha occ. eigenvalues -- -0.27325 -0.25426 Alpha virt. eigenvalues -- 0.02944 0.06755 0.10628 0.16089 0.26902 Alpha virt. eigenvalues -- 0.34141 0.53490 0.55231 0.64754 0.67629 Alpha virt. eigenvalues -- 0.69580 0.70881 0.83849 0.86165 0.86760 Alpha virt. eigenvalues -- 0.88463 1.00826 1.07648 1.21149 1.29033 Alpha virt. eigenvalues -- 1.37454 1.47414 1.51612 1.68355 1.77771 Alpha virt. eigenvalues -- 1.85149 1.86879 2.03352 2.09889 2.27054 Alpha virt. eigenvalues -- 2.29060 2.48626 2.63096 2.66246 2.91003 Alpha virt. eigenvalues -- 3.00685 3.73394 3.86223 4.18084 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 7.098108 0.286236 0.281747 0.248338 -0.128206 -0.086849 2 H 0.286236 0.398090 -0.018847 -0.005047 0.006534 0.003358 3 H 0.281747 -0.018847 0.380156 -0.002968 0.007843 0.007430 4 C 0.248338 -0.005047 -0.002968 4.427670 0.361782 0.606387 5 H -0.128206 0.006534 0.007843 0.361782 0.708578 -0.055891 6 O -0.086849 0.003358 0.007430 0.606387 -0.055891 7.963704 Mulliken atomic charges: 1 1 N -0.699374 2 H 0.329676 3 H 0.344640 4 C 0.363838 5 H 0.099359 6 O -0.438139 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.025059 2 H 0.000000 3 H 0.000000 4 C 0.463197 5 H 0.000000 6 O -0.438139 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.681292 2 H 0.210847 3 H 0.219444 4 C 1.038637 5 H -0.070428 6 O -0.717208 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.251001 2 H 0.000000 3 H 0.000000 4 C 0.968209 5 H 0.000000 6 O -0.717208 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 146.1193 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6191 Y= -0.7610 Z= 0.0000 Tot= 3.6983 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.7223 YY= -14.6338 ZZ= -18.4103 XY= -0.0203 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8002 YY= 2.2883 ZZ= -1.4881 XY= -0.0203 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -10.5381 YYY= -5.1242 ZZZ= 0.0000 XYY= -1.5062 XXY= -2.2167 XXZ= 0.0000 XZZ= 1.6019 YZZ= 0.2944 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -91.7359 YYYY= -40.2972 ZZZZ= -15.5604 XXXY= -13.2570 XXXZ= 0.0000 YYYX= -12.1750 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -25.6645 XXZZ= -21.1595 YYZZ= -11.3890 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -5.4076 N-N= 7.100469574508D+01 E-N=-5.398885683895D+02 KE= 1.683584735691D+02 Exact polarizability: 28.104 1.846 22.084 0.000 0.000 9.671 Approx polarizability: 47.505 2.833 28.167 0.000 0.000 12.931 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.001203922 -0.001394011 0.000000000 2 1 0.000253765 0.000127999 0.000000000 3 1 0.000170923 0.000085909 0.000000000 4 6 0.003213173 0.000860901 0.000000000 5 1 -0.000106840 0.000069942 0.000000000 6 8 -0.002327099 0.000249259 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003213173 RMS 0.001055923 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. 51 basis functions, 96 primitive gaussians, 51 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 71.0046957451 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 51 RedAO= T NBF= 51 NBsUse= 51 1.00D-06 NBFU= 51 The nuclear repulsion energy is now 71.0046957451 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= 1452968. SCF Done: E(RB+HF-LYP) = -169.889454773 A.U. after 9 cycles Convg = 0.3289D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 51 NBasis= 51 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 51 NOA= 12 NOB= 12 NVA= 39 NVB= 39 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 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= 1310101. 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. 2 vectors were produced by pass 8. 2 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 2.88D-16 Conv= 1.00D-12. Inverted reduced A of dimension 28 with in-core refinement. Isotropic polarizability for W= 0.000000 19.92 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.11738 -14.36498 -10.29040 -1.03198 -0.90879 Alpha occ. eigenvalues -- -0.62728 -0.55704 -0.47972 -0.41047 -0.40109 Alpha occ. eigenvalues -- -0.27205 -0.25549 Alpha virt. eigenvalues -- 0.02907 0.07385 0.10892 0.16229 0.26754 Alpha virt. eigenvalues -- 0.34235 0.53422 0.55309 0.64790 0.68009 Alpha virt. eigenvalues -- 0.69563 0.71215 0.83675 0.86062 0.87093 Alpha virt. eigenvalues -- 0.88772 1.00596 1.07448 1.21315 1.29108 Alpha virt. eigenvalues -- 1.37532 1.47428 1.51511 1.68517 1.77694 Alpha virt. eigenvalues -- 1.85051 1.86817 2.03405 2.10041 2.27244 Alpha virt. eigenvalues -- 2.29108 2.48710 2.63017 2.66380 2.90864 Alpha virt. eigenvalues -- 3.00628 3.73647 3.86096 4.18053 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 7.077050 0.288800 0.284624 0.260409 -0.127380 -0.086958 2 H 0.288800 0.389976 -0.018422 -0.005843 0.006123 0.003297 3 H 0.284624 -0.018422 0.372978 -0.004323 0.007701 0.006944 4 C 0.260409 -0.005843 -0.004323 4.421273 0.359551 0.605353 5 H -0.127380 0.006123 0.007701 0.359551 0.717879 -0.057043 6 O -0.086958 0.003297 0.006944 0.605353 -0.057043 7.975180 Mulliken atomic charges: 1 1 N -0.696545 2 H 0.336070 3 H 0.350498 4 C 0.363581 5 H 0.093169 6 O -0.446773 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.009977 2 H 0.000000 3 H 0.000000 4 C 0.456750 5 H 0.000000 6 O -0.446773 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.683189 2 H 0.219176 3 H 0.226641 4 C 1.044410 5 H -0.076062 6 O -0.730976 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.237372 2 H 0.000000 3 H 0.000000 4 C 0.968348 5 H 0.000000 6 O -0.730976 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 146.0689 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.7628 Y= -0.8759 Z= 0.0000 Tot= 3.8634 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.6772 YY= -14.6160 ZZ= -18.4054 XY= 0.0262 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7776 YY= 2.2835 ZZ= -1.5059 XY= 0.0262 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -11.0576 YYY= -5.4550 ZZZ= 0.0000 XYY= -1.6168 XXY= -2.3834 XXZ= 0.0000 XZZ= 1.5383 YZZ= 0.2456 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -91.3346 YYYY= -40.2430 ZZZZ= -15.5514 XXXY= -13.1342 XXXZ= 0.0000 YYYX= -12.0102 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -25.5909 XXZZ= -21.1330 YYZZ= -11.3753 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -5.3825 N-N= 7.100469574508D+01 E-N=-5.399063415093D+02 KE= 1.683571365537D+02 Exact polarizability: 28.014 1.866 22.067 0.000 0.000 9.666 Approx polarizability: 47.323 2.935 28.196 0.000 0.000 12.921 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000729484 0.001041346 0.000000000 2 1 -0.000019336 -0.000195604 0.000000000 3 1 -0.000116011 -0.000238409 0.000000000 4 6 -0.000598272 -0.001922490 0.000000000 5 1 -0.000272900 0.000272462 0.000000000 6 8 0.000277035 0.001042695 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001922490 RMS 0.000627696 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. 51 basis functions, 96 primitive gaussians, 51 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 71.0046957451 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 51 RedAO= T NBF= 51 NBsUse= 51 1.00D-06 NBFU= 51 The nuclear repulsion energy is now 71.0046957451 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= 1452968. SCF Done: E(RB+HF-LYP) = -169.888309917 A.U. after 9 cycles Convg = 0.3226D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 51 NBasis= 51 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 51 NOA= 12 NOB= 12 NVA= 39 NVB= 39 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 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= 1310101. 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. 2 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 3.14D-16 Conv= 1.00D-12. Inverted reduced A of dimension 28 with in-core refinement. Isotropic polarizability for W= 0.000000 19.88 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.11635 -14.36664 -10.28868 -1.03103 -0.91004 Alpha occ. eigenvalues -- -0.62733 -0.55822 -0.47905 -0.40927 -0.40058 Alpha occ. eigenvalues -- -0.27283 -0.25400 Alpha virt. eigenvalues -- 0.03041 0.07007 0.10773 0.16479 0.27011 Alpha virt. eigenvalues -- 0.34302 0.53651 0.55349 0.64971 0.67713 Alpha virt. eigenvalues -- 0.69615 0.70994 0.84247 0.86035 0.86977 Alpha virt. eigenvalues -- 0.88345 1.00713 1.07567 1.21239 1.29138 Alpha virt. eigenvalues -- 1.37546 1.47484 1.51673 1.68429 1.77782 Alpha virt. eigenvalues -- 1.85123 1.86936 2.03393 2.09983 2.27158 Alpha virt. eigenvalues -- 2.29129 2.48721 2.63133 2.66360 2.90988 Alpha virt. eigenvalues -- 3.00691 3.73486 3.86175 4.18232 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 7.093040 0.288206 0.280031 0.249540 -0.124155 -0.086917 2 H 0.288206 0.389159 -0.018861 -0.004836 0.006015 0.003266 3 H 0.280031 -0.018861 0.389375 -0.003276 0.007884 0.007778 4 C 0.249540 -0.004836 -0.003276 4.425482 0.365980 0.604914 5 H -0.124155 0.006015 0.007884 0.365980 0.687760 -0.055526 6 O -0.086917 0.003266 0.007778 0.604914 -0.055526 7.975102 Mulliken atomic charges: 1 1 N -0.699745 2 H 0.337052 3 H 0.337071 4 C 0.362197 5 H 0.112042 6 O -0.448616 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.025623 2 H 0.000000 3 H 0.000000 4 C 0.474239 5 H 0.000000 6 O -0.448616 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.680735 2 H 0.218785 3 H 0.212072 4 C 1.036028 5 H -0.058525 6 O -0.727625 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.249877 2 H 0.000000 3 H 0.000000 4 C 0.977503 5 H 0.000000 6 O -0.727625 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 146.0679 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.7447 Y= -0.6640 Z= 0.0000 Tot= 3.8031 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.6952 YY= -14.5987 ZZ= -18.4033 XY= -0.0680 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7961 YY= 2.3004 ZZ= -1.5042 XY= -0.0680 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -11.0086 YYY= -4.7474 ZZZ= 0.0000 XYY= -1.5754 XXY= -2.1787 XXZ= 0.0000 XZZ= 1.5560 YZZ= 0.3300 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -91.3975 YYYY= -40.1303 ZZZZ= -15.5429 XXXY= -13.2803 XXXZ= 0.0000 YYYX= -12.3913 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -25.6137 XXZZ= -21.1491 YYZZ= -11.3677 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -5.4245 N-N= 7.100469574508D+01 E-N=-5.399114622761D+02 KE= 1.683596996657D+02 Exact polarizability: 27.925 1.913 22.062 0.000 0.000 9.667 Approx polarizability: 47.029 2.976 28.154 0.000 0.000 12.924 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000580844 -0.001499744 0.000000000 2 1 -0.000018708 0.000349629 0.000000000 3 1 -0.000057359 0.000385510 0.000000000 4 6 0.000681841 0.002279268 0.000000000 5 1 0.000244341 -0.000515309 0.000000000 6 8 -0.000269271 -0.000999354 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002279268 RMS 0.000742276 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. 51 basis functions, 96 primitive gaussians, 51 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 71.0046957451 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 51 RedAO= T NBF= 51 NBsUse= 51 1.00D-06 NBFU= 51 The nuclear repulsion energy is now 71.0046957451 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= 1452968. SCF Done: E(RB+HF-LYP) = -169.888860214 A.U. after 8 cycles Convg = 0.5733D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 51 NBasis= 51 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 51 NOA= 12 NOB= 12 NVA= 39 NVB= 39 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 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= 1310101. 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. 2 vectors were produced by pass 8. 2 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 5.62D-16 Conv= 1.00D-12. Inverted reduced A of dimension 28 with in-core refinement. Isotropic polarizability for W= 0.000000 19.90 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.11686 -14.36580 -10.28953 -1.03150 -0.90941 Alpha occ. eigenvalues -- -0.62729 -0.55761 -0.47939 -0.40987 -0.40082 Alpha occ. eigenvalues -- -0.27244 -0.25474 Alpha virt. eigenvalues -- 0.02974 0.07208 0.10847 0.16330 0.26884 Alpha virt. eigenvalues -- 0.34268 0.53529 0.55336 0.64886 0.67858 Alpha virt. eigenvalues -- 0.69586 0.71108 0.83967 0.86051 0.87033 Alpha virt. eigenvalues -- 0.88554 1.00656 1.07508 1.21278 1.29123 Alpha virt. eigenvalues -- 1.37540 1.47457 1.51592 1.68473 1.77739 Alpha virt. eigenvalues -- 1.85087 1.86877 2.03400 2.10013 2.27202 Alpha virt. eigenvalues -- 2.29119 2.48716 2.63075 2.66371 2.90927 Alpha virt. eigenvalues -- 3.00660 3.73568 3.86136 4.18143 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 7.084989 0.288508 0.282431 0.254954 -0.125764 -0.086924 2 H 0.288508 0.389571 -0.018644 -0.005340 0.006068 0.003281 3 H 0.282431 -0.018644 0.381047 -0.003813 0.007792 0.007354 4 C 0.254954 -0.005340 -0.003813 4.423345 0.362899 0.605098 5 H -0.125764 0.006068 0.007792 0.362899 0.702626 -0.056278 6 O -0.086924 0.003281 0.007354 0.605098 -0.056278 7.975175 Mulliken atomic charges: 1 1 N -0.698195 2 H 0.336555 3 H 0.343834 4 C 0.362856 5 H 0.102656 6 O -0.447707 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.017805 2 H 0.000000 3 H 0.000000 4 C 0.465512 5 H 0.000000 6 O -0.447707 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.682075 2 H 0.218981 3 H 0.219422 4 C 1.040243 5 H -0.067249 6 O -0.729321 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.243673 2 H 0.000000 3 H 0.000000 4 C 0.972994 5 H 0.000000 6 O -0.729321 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 146.0677 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.7538 Y= -0.7699 Z= -0.0464 Tot= 3.8322 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.6863 YY= -14.6063 ZZ= -18.4043 XY= -0.0211 XZ= 0.0011 YZ= -0.0042 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7873 YY= 2.2927 ZZ= -1.5054 XY= -0.0211 XZ= 0.0011 YZ= -0.0042 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -11.0332 YYY= -5.1013 ZZZ= -0.0511 XYY= -1.5968 XXY= -2.2809 XXZ= -0.0481 XZZ= 1.5471 YZZ= 0.2878 YYZ= -0.0285 XYZ= -0.0116 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -91.3666 YYYY= -40.1797 ZZZZ= -15.5472 XXXY= -13.2076 XXXZ= -0.0034 YYYX= -12.2010 YYYZ= -0.0053 ZZZX= 0.0038 ZZZY= -0.0045 XXYY= -25.6015 XXZZ= -21.1411 YYZZ= -11.3710 XXYZ= 0.0035 YYXZ= 0.0073 ZZXY= -5.4035 N-N= 7.100469574508D+01 E-N=-5.399090198580D+02 KE= 1.683584137702D+02 Exact polarizability: 27.969 1.890 22.060 -0.005 0.000 9.666 Approx polarizability: 47.173 2.954 28.168 -0.022 -0.002 12.923 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000078409 -0.000238812 0.001304861 2 1 -0.000017022 0.000076928 -0.000680472 3 1 -0.000090999 0.000089170 -0.000669939 4 6 0.000032171 0.000189400 -0.000607010 5 1 -0.000009030 -0.000136654 -0.000107288 6 8 0.000006471 0.000019968 0.000759848 ------------------------------------------------------------------- Cartesian Forces: Max 0.001304861 RMS 0.000454214 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 1. Skip step-back as it is equivalent to step-up. Maximum difference in off-diagonal polarizability elements: I= 2 J= 1 Difference= 1.5019029813D-04 Isotropic polarizability= 19.90 Bohr**3. 1 2 3 1 0.279699D+02 2 0.188979D+01 0.220615D+02 3 0.000000D+00 0.000000D+00 0.966590D+01 Max difference between analytic and numerical dipole moments: I= 1 Difference= 4.1233809984D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 4 D= 5.3007822653D-04 Max difference in off-diagonal hyperpolarizabilities= 1.2355477348D-02 YXX Final packed hyperpolarizability: K= 1 block: 1 1 -0.695867D+02 K= 2 block: 1 2 1 0.236015D+02 2 -0.123521D+02 0.136958D+01 K= 3 block: 1 2 3 1 0.000000D+00 2 0.000000D+00 0.000000D+00 3 -0.255717D+01 -0.239239D+00 0.000000D+00 Full mass-weighted force constant matrix: Low frequencies --- -10.3677 0.0008 0.0009 0.0015 12.9420 20.0788 Low frequencies --- 85.5694 564.6369 652.7598 Diagonal vibrational polarizability: 3.8629224 2.7887436 982.5450926 Diagonal vibrational hyperpolarizability: -15.7151758 -5.0173649 0.0000000 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 -- 85.3070 564.6368 652.7593 Red. masses -- 1.2277 2.4442 1.2082 Frc consts -- 0.0053 0.4591 0.3033 IR Inten -- 265.3565 11.4960 19.9851 Raman Activ -- 0.6816 1.4183 1.6528 Depolar (P) -- 0.7500 0.6875 0.7500 Depolar (U) -- 0.8571 0.8148 0.8571 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.13 0.15 0.04 0.00 0.00 0.00 0.05 2 1 0.00 0.00 -0.83 0.04 -0.50 0.00 0.00 0.00 0.60 3 1 0.00 0.00 -0.54 0.73 0.22 0.00 0.00 0.00 -0.76 4 6 0.00 0.00 -0.02 -0.07 0.19 0.00 0.00 0.00 -0.10 5 1 0.00 0.00 0.02 0.05 0.23 0.00 0.00 0.00 -0.21 6 8 0.00 0.00 -0.01 -0.13 -0.17 0.00 0.00 0.00 0.06 4 5 6 A" A' A' Frequencies -- 1045.6377 1060.6925 1281.8345 Red. masses -- 1.5390 1.7577 2.8091 Frc consts -- 0.9914 1.1651 2.7194 IR Inten -- 0.0642 2.9061 96.5832 Raman Activ -- 3.1848 6.0830 3.8962 Depolar (P) -- 0.7500 0.5069 0.3336 Depolar (U) -- 0.8571 0.6728 0.5003 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.03 0.20 0.02 0.00 0.04 0.22 0.00 2 1 0.00 0.00 0.02 0.35 0.73 0.00 0.00 -0.06 0.00 3 1 0.00 0.00 0.17 -0.41 -0.15 0.00 0.70 0.42 0.00 4 6 0.00 0.00 -0.21 -0.04 -0.02 0.00 -0.07 -0.31 0.00 5 1 0.00 0.00 0.96 -0.30 -0.12 0.00 -0.20 -0.37 0.00 6 8 0.00 0.00 0.05 -0.12 -0.03 0.00 -0.01 0.04 0.00 7 8 9 A' A' A' Frequencies -- 1437.3319 1639.2760 1839.1098 Red. masses -- 1.2111 1.2395 7.2554 Frc consts -- 1.4741 1.9624 14.4587 IR Inten -- 4.9995 65.1660 356.3530 Raman Activ -- 8.4998 5.6893 6.8755 Depolar (P) -- 0.4682 0.6909 0.4035 Depolar (U) -- 0.6378 0.8172 0.5750 Atom AN X Y Z X Y Z X Y Z 1 7 -0.02 0.02 0.00 -0.07 -0.09 0.00 -0.11 -0.03 0.00 2 1 -0.06 -0.15 0.00 0.10 0.73 0.00 -0.10 0.03 0.00 3 1 -0.05 0.01 0.00 0.65 0.13 0.00 0.39 0.11 0.00 4 6 0.00 0.07 0.00 -0.03 0.04 0.00 0.61 -0.01 0.00 5 1 -0.93 -0.31 0.00 -0.07 0.04 0.00 -0.36 -0.42 0.00 6 8 0.08 -0.05 0.00 0.04 -0.01 0.00 -0.36 0.05 0.00 10 11 12 A' A' A' Frequencies -- 2962.0619 3585.4103 3717.1403 Red. masses -- 1.0861 1.0453 1.1052 Frc consts -- 5.6145 7.9174 8.9974 IR Inten -- 113.9384 29.6027 33.5956 Raman Activ -- 113.2591 112.9767 59.3302 Depolar (P) -- 0.3078 0.1295 0.7222 Depolar (U) -- 0.4708 0.2293 0.8387 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 -0.03 -0.04 0.00 -0.07 0.05 0.00 2 1 0.00 0.02 0.00 0.63 -0.14 0.00 0.75 -0.16 0.00 3 1 0.00 0.01 0.00 -0.23 0.73 0.00 0.18 -0.61 0.00 4 6 -0.03 0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.38 -0.92 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 8 and mass 15.99491 Molecular mass: 45.02146 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 24.60089 160.02508 184.62597 X 0.92992 -0.36777 0.00000 Y 0.36777 0.92992 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52076 0.54125 0.46913 Rotational constants (GHZ): 73.36080 11.27786 9.77512 Zero-point vibrational energy 118856.2 (Joules/Mol) 28.40730 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 122.74 812.39 939.17 1504.44 1526.10 (Kelvin) 1844.27 2068.00 2358.55 2646.07 4261.74 5158.60 5348.13 Zero-point correction= 0.045270 (Hartree/Particle) Thermal correction to Energy= 0.049262 Thermal correction to Enthalpy= 0.050206 Thermal correction to Gibbs Free Energy= 0.020080 Sum of electronic and zero-point Energies= -169.843573 Sum of electronic and thermal Energies= -169.839581 Sum of electronic and thermal Enthalpies= -169.838637 Sum of electronic and thermal Free Energies= -169.868763 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 30.912 10.914 63.404 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.339 Rotational 0.889 2.981 21.213 Vibrational 29.135 4.953 4.852 Vibration 1 0.601 1.959 3.765 Vibration 2 0.920 1.108 0.515 Q Log10(Q) Ln(Q) Total Bot 0.580335D-09 -9.236321 -21.267416 Total V=0 0.385791D+12 11.586353 26.678563 Vib (Bot) 0.506444D-20 -20.295468 -46.732043 Vib (Bot) 1 0.241210D+01 0.382395 0.880497 Vib (Bot) 2 0.274017D+00 -0.562223 -1.294567 Vib (V=0) 0.336671D+01 0.527206 1.213936 Vib (V=0) 1 0.296338D+01 0.471787 1.086329 Vib (V=0) 2 0.107016D+01 0.029450 0.067810 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.118737D+08 7.074585 16.289833 Rotational 0.965078D+04 3.984562 9.174794 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000223447 0.000000000 -0.000113762 2 1 -0.000073503 0.000000000 0.000028652 3 1 -0.000074114 0.000000000 0.000103548 4 6 -0.000191658 0.000000000 -0.000003893 5 1 0.000137220 0.000000000 -0.000012365 6 8 -0.000021392 0.000000000 -0.000002180 ------------------------------------------------------------------- Cartesian Forces: Max 0.000223447 RMS 0.000088664 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 N 0.000223( 1) 0.000000( 7) -0.000114( 13) 2 H -0.000074( 2) 0.000000( 8) 0.000029( 14) 3 H -0.000074( 3) 0.000000( 9) 0.000104( 15) 4 C -0.000192( 4) 0.000000( 10) -0.000004( 16) 5 H 0.000137( 5) 0.000000( 11) -0.000012( 17) 6 O -0.000021( 6) 0.000000( 12) -0.000002( 18) ------------------------------------------------------------------------ Internal Forces: Max 0.000223447 RMS 0.000088664 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. The second derivative matrix: X1 Y1 Z1 X2 Y2 X1 0.79194 Y1 0.00000 0.01223 Z1 -0.03131 0.00000 0.86273 X2 -0.07989 0.00000 0.02512 0.06433 Y2 0.00000 0.00505 0.00000 0.00000 0.00499 Z2 0.02633 0.00000 -0.46096 -0.02378 0.00000 X3 -0.37935 0.00000 0.15057 0.00690 0.00000 Y3 0.00000 -0.00464 0.00000 0.00000 -0.00600 Z3 0.14765 0.00000 -0.15170 0.02979 0.00000 X4 -0.31611 0.00000 -0.09706 0.01545 0.00000 Y4 0.00000 -0.04230 0.00000 0.00000 -0.01095 Z4 -0.08254 0.00000 -0.19690 -0.02942 0.00000 X5 -0.03310 0.00000 0.01321 -0.00083 0.00000 Y5 0.00000 0.01048 0.00000 0.00000 -0.00133 Z5 -0.01561 0.00000 0.01442 0.00147 0.00000 X6 0.01650 0.00000 -0.06053 -0.00597 0.00000 Y6 0.00000 0.01918 0.00000 0.00000 0.00823 Z6 -0.04451 0.00000 -0.06758 -0.00318 0.00000 Z2 X3 Y3 Z3 X4 Z2 0.47664 X3 -0.00501 0.39572 Y3 0.00000 0.00000 0.00880 Z3 -0.00427 -0.16094 0.00000 0.13791 X4 0.00807 -0.02624 0.00000 -0.01690 0.66509 Y4 0.00000 0.00000 0.00101 0.00000 0.00000 Z4 -0.01302 0.01900 0.00000 0.02138 -0.01147 X5 -0.00038 -0.00342 0.00000 -0.00380 -0.22195 Y5 0.00000 0.00000 0.00674 0.00000 0.00000 Z5 0.00073 -0.00375 0.00000 -0.00141 0.09337 X6 -0.00522 0.00639 0.00000 0.00421 -0.11624 Y6 0.00000 0.00000 -0.00591 0.00000 0.00000 Z6 0.00088 0.00013 0.00000 -0.00190 0.02400 Y4 Z4 X5 Y5 Z5 Y4 0.18693 Z4 0.00000 1.04313 X5 0.00000 0.08334 0.24673 Y5 -0.06123 0.00000 0.00000 0.02584 Z5 0.00000 -0.11204 -0.10658 0.00000 0.13702 X6 0.00000 0.02109 0.01256 0.00000 0.03110 Y6 -0.07345 0.00000 0.00000 0.01951 0.00000 Z6 0.00000 -0.74255 0.01422 0.00000 -0.03873 X6 Y6 Z6 X6 0.08677 Y6 0.00000 0.03244 Z6 0.00934 0.00000 0.84988 Eigenvalues --- 0.00071 0.02239 0.03114 0.08659 0.15056 Eigenvalues --- 0.19756 0.22251 0.36039 0.65346 1.13333 Eigenvalues --- 1.17165 1.71104 Angle between quadratic step and forces= 67.09 degrees. Linear search not attempted -- first point. TrRot= -0.000209 0.000000 -0.000230 0.000000 0.000133 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.32511 0.00022 0.00000 0.00047 0.00048 1.32559 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 1.59508 -0.00011 0.00000 -0.00029 -0.00070 1.59438 X2 1.22345 -0.00007 0.00000 -0.00198 -0.00172 1.22173 Y2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z2 3.49883 0.00003 0.00000 -0.00034 -0.00074 3.49809 X3 3.04334 -0.00007 0.00000 0.00130 0.00119 3.04454 Y3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z3 0.75903 0.00010 0.00000 0.00202 0.00138 0.76041 X4 -0.78492 -0.00019 0.00000 0.00026 0.00006 -0.78486 Y4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z4 0.12101 0.00000 0.00000 -0.00037 -0.00049 0.12052 X5 -2.54046 0.00014 0.00000 0.00147 0.00143 -2.53903 Y5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z5 1.26520 -0.00001 0.00000 0.00087 0.00098 1.26619 X6 -0.78657 -0.00002 0.00000 -0.00095 -0.00145 -0.78802 Y6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z6 -2.17684 0.00000 0.00000 -0.00031 -0.00043 -2.17727 Item Value Threshold Converged? Maximum Force 0.000223 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.001721 0.001800 YES RMS Displacement 0.000853 0.001200 YES Predicted change in Energy=-2.768275D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C1H3N1O1|PCUSER|16-Dec-2010|0||# B3L YP/6-31G* POP=FULL GFPRINT FREQ=RAMAN||Formamide||0,1|N,0.7012171124,0 .,0.8440805071|H,0.6474242186,0.,1.8515011066|H,1.6104679083,0.,0.4016 606503|C,-0.4153634335,0.,0.0640366444|H,-1.3443558241,0.,0.6695175165 |O,-0.4162344361,0.,-1.1519328362||Version=x86-Win32-G03RevB.04|State= 1-A'|HF=-169.888843|RMSD=9.528e-009|RMSF=8.866e-005|Dipole=0.5244074,0 .,1.413461|DipoleDeriv=-0.8167791,0.,-0.5898184,0.,-0.6904925,0.,-0.32 61024,0.,-0.5388693,0.1483181,0.,0.0261887,0.,0.360096,0.,0.0008131,0. ,0.1485026,0.1667384,0.,-0.0048477,0.,0.354514,0.,0.0111816,0.,0.13697 83,1.2295064,0.,0.4246885,0.,0.3211998,0.,0.4093358,0.,1.570011,-0.167 7607,0.,0.1269949,0.,0.0567657,0.,0.1550029,0.,-0.09078,-0.560023,0.,0 .0167941,0.,-0.4020829,0.,-0.250231,0.,-1.2258426|Polar=22.7678699,0., 9.6659039,2.6917894,0.,27.2635694|PolarDeriv=-3.9442203,0.,0.3328242,2 .5806103,0.,-0.1374837,0.,1.9504691,0.,0.,1.9304151,0.,3.1815764,0.,-0 .075001,-0.0850272,0.,-5.2073535,0.6838681,0.,0.0415833,1.631883,0.,-0 .5490857,0.,-0.0938478,0.,0.,1.4147368,0.,1.3684566,0.,-0.0556691,1.66 12371,0.,9.5184779,8.1985197,0.,-0.0785128,-0.5382574,0.,1.1848711,0., 1.4650484,0.,0.,-0.6060195,0.,-3.2650836,0.,-0.0125886,1.7602061,0.,-0 .6527951,4.1509208,0.,-0.2339263,-3.2715871,0.,-0.0200113,0.,-0.629001 4,0.,0.,0.1398431,0.,-4.9451304,0.,0.4874228,3.4276666,0.,4.5406633,-7 .6674558,0.,-0.4376627,2.9863252,0.,-1.4075039,0.,-2.0304058,0.,0.,1.0 874829,0.,3.4893423,0.,0.2655387,-3.2925393,0.,3.0255828,-1.4216326,0. ,0.3756944,-3.3889739,0.,0.9292135,0.,-0.6622624,0.,0.,-3.9664584,0.,0 .1708388,0.,-0.6097027,-3.4715433,0.,-11.2245754|HyperPolar=2.8145338, 0.,0.6260817,0.,6.2162805,0.,2.490862,-15.0089987,0.,78.5706211|PG=CS [SG(C1H3N1O1)]|NImag=0||0.79193765,0.,0.01222701,-0.03131094,0.,0.8627 3021,-0.07988894,0.,0.02512474,0.06433405,0.,0.00505341,0.,0.,0.004985 72,0.02632955,0.,-0.46095980,-0.02378387,0.,0.47664197,-0.37934738,0., 0.15056513,0.00690342,0.,-0.00501254,0.39571838,0.,-0.00463518,0.,0.,- 0.00599617,0.,0.,0.00879713,0.14764694,0.,-0.15170364,0.02978537,0.,-0 .00427388,-0.16093874,0.,0.13791031,-0.31610696,0.,-0.09706430,0.01545 180,0.,0.00806737,-0.02624265,0.,-0.01690275,0.66508667,0.,-0.04230261 ,0.,0.,-0.01095064,0.,0.,0.00100734,0.,0.,0.18693056,-0.08254200,0.,-0 .19690388,-0.02942179,0.,-0.01302218,0.01900277,0.,0.02138407,-0.01146 900,0.,1.04312608,-0.03309726,0.,0.01321100,-0.00083042,0.,-0.00037712 ,-0.00341725,0.,-0.00380304,-0.22194540,0.,0.08333523,0.24673085,0.,0. 01047845,0.,0.,-0.00132649,0.,0.,0.00673795,0.,0.,-0.06123492,0.,0.,0. 02583575,-0.01561476,0.,0.01441870,0.00147445,0.,0.00073368,-0.0037513 8,0.,-0.00141215,0.09336891,0.,-0.11203641,-0.10658136,0.,0.13702176,0 .01650289,0.,-0.06052563,-0.00596991,0.,-0.00522339,0.00638548,0.,0.00 421221,-0.11624345,0.,0.02109480,0.01255947,0.,0.03110415,0.08676552,0 .,0.01917892,0.,0.,0.00823417,0.,0.,-0.00591107,0.,0.,-0.07344972,0.,0 .,0.01950926,0.,0.,0.03243843,-0.04450878,0.,-0.06758158,-0.00317890,0 .,0.00088021,0.00013476,0.,-0.00190471,0.02399977,0.,-0.74254767,0.014 21529,0.,-0.03872558,0.00933786,0.,0.84987934||-0.00022345,0.,0.000113 76,0.00007350,0.,-0.00002865,0.00007411,0.,-0.00010355,0.00019166,0.,0 .00000389,-0.00013722,0.,0.00001237,0.00002139,0.,0.00000218|||@ CONTRAIWISE...CONTINUED TWEEDLEDEE, IF IT WAS SO, IT MIGHT BE, AND IF IT WERE SO, IT WOULD BE..... BUT AS IT ISN'T, IT AIN'T.... THAT'S LOGIC..... ALICE THROUGH THE LOOKING GLASS Job cpu time: 0 days 0 hours 2 minutes 33.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 16 19:04:52 2010.