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= 3708. 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 14-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; ------------- Carbamic acid ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.1046 -0.00003 -0.07783 O 0.1014 -0.00011 1.28758 H 1.04031 0.00009 1.54018 O 1.11929 0.00034 -0.74766 N -1.16695 -0.00025 -0.55707 H -1.30262 0.00016 -1.55431 H -1.96218 -0.00017 0.06121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.104601 -0.000027 -0.077828 2 8 0 0.101400 -0.000113 1.287583 3 1 0 1.040305 0.000089 1.540182 4 8 0 1.119290 0.000340 -0.747661 5 7 0 -1.166949 -0.000247 -0.557070 6 1 0 -1.302618 0.000157 -1.554315 7 1 0 -1.962182 -0.000170 0.061212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.365415 0.000000 3 H 1.869090 0.972290 0.000000 4 O 1.215842 2.275593 2.289206 0.000000 5 N 1.358865 2.238628 3.044739 2.294170 0.000000 6 H 2.039676 3.169803 3.881391 2.552710 1.006431 7 H 2.071455 2.400492 3.346981 3.185867 1.007308 6 7 6 H 0.000000 7 H 1.744979 0.000000 Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.039640 0.124207 -0.000058 2 8 0 0.832823 -0.987198 0.000013 3 1 0 1.742999 -0.645251 0.000050 4 8 0 0.473791 1.259893 0.000023 5 7 0 -1.272937 -0.227439 -0.000069 6 1 0 -1.964392 0.503856 0.000248 7 1 0 -1.558802 -1.193332 0.000243 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4984462 10.8080652 5.5712861 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 0.074909198492 0.234716522147 -0.000109553425 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 0.074909198492 0.234716522147 -0.000109553425 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 0.074909198492 0.234716522147 -0.000109553425 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 0.074909198492 0.234716522147 -0.000109553425 0.8000000000D+00 0.1000000000D+01 Atom O2 Shell 5 S 6 bf 16 - 16 1.573806918124 -1.865533505482 0.000024873309 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 O2 Shell 6 SP 3 bf 17 - 20 1.573806918124 -1.865533505482 0.000024873309 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 O2 Shell 7 SP 1 bf 21 - 24 1.573806918124 -1.865533505482 0.000024873309 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O2 Shell 8 D 1 bf 25 - 30 1.573806918124 -1.865533505482 0.000024873309 0.8000000000D+00 0.1000000000D+01 Atom H3 Shell 9 S 3 bf 31 - 31 3.293790717858 -1.219347828354 0.000095098028 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 10 S 1 bf 32 - 32 3.293790717858 -1.219347828354 0.000095098028 0.1612777588D+00 0.1000000000D+01 Atom O4 Shell 11 S 6 bf 33 - 33 0.895335305327 2.380852926576 0.000043829556 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 O4 Shell 12 SP 3 bf 34 - 37 0.895335305327 2.380852926576 0.000043829556 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 O4 Shell 13 SP 1 bf 38 - 41 0.895335305327 2.380852926576 0.000043829556 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O4 Shell 14 D 1 bf 42 - 47 0.895335305327 2.380852926576 0.000043829556 0.8000000000D+00 0.1000000000D+01 Atom N5 Shell 15 S 6 bf 48 - 48 -2.405501776094 -0.429797881684 -0.000130712582 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 N5 Shell 16 SP 3 bf 49 - 52 -2.405501776094 -0.429797881684 -0.000130712582 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 N5 Shell 17 SP 1 bf 53 - 56 -2.405501776094 -0.429797881684 -0.000130712582 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N5 Shell 18 D 1 bf 57 - 62 -2.405501776094 -0.429797881684 -0.000130712582 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -3.712162695811 0.952149827033 0.000469303503 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -3.712162695811 0.952149827033 0.000469303503 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 -2.945708567947 -2.255071328530 0.000458284170 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 -2.945708567947 -2.255071328530 0.000458284170 0.1612777588D+00 0.1000000000D+01 There are 66 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. 66 basis functions, 124 primitive gaussians, 66 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 123.1374919479 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 66 RedAO= T NBF= 66 NBsUse= 66 1.00D-06 NBFU= 66 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) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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= 3112247. 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) = -245.131156175 A.U. after 13 cycles Convg = 0.6136D-08 -V/T = 2.0088 S**2 = 0.0000 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 66 NOA= 16 NOB= 16 NVA= 50 NVB= 50 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 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= 2876375. There are 24 degrees of freedom in the 1st order CPHF. 21 vectors were produced by pass 0. AX will form 21 AO Fock derivatives at one time. 21 vectors were produced by pass 1. 21 vectors were produced by pass 2. 21 vectors were produced by pass 3. 21 vectors were produced by pass 4. 15 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 1.59D-15 Conv= 1.00D-12. Inverted reduced A of dimension 123 with in-core refinement. Isotropic polarizability for W= 0.000000 22.07 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.18756 -19.11580 -14.36271 -10.33661 -1.10031 Alpha occ. eigenvalues -- -1.00335 -0.91250 -0.64099 -0.56099 -0.50276 Alpha occ. eigenvalues -- -0.46250 -0.44739 -0.39995 -0.31535 -0.27410 Alpha occ. eigenvalues -- -0.27202 Alpha virt. eigenvalues -- 0.06101 0.06512 0.10007 0.13102 0.23590 Alpha virt. eigenvalues -- 0.33065 0.37231 0.54811 0.56768 0.60049 Alpha virt. eigenvalues -- 0.65581 0.67234 0.71842 0.77867 0.84367 Alpha virt. eigenvalues -- 0.86603 0.88337 0.91873 0.93759 1.05108 Alpha virt. eigenvalues -- 1.06545 1.09944 1.23383 1.31510 1.33898 Alpha virt. eigenvalues -- 1.38596 1.50703 1.65339 1.72672 1.73507 Alpha virt. eigenvalues -- 1.76442 1.82141 1.82241 1.86171 2.02314 Alpha virt. eigenvalues -- 2.08753 2.21525 2.27733 2.44923 2.46616 Alpha virt. eigenvalues -- 2.57090 2.67169 2.69115 2.90320 3.01774 Alpha virt. eigenvalues -- 3.10076 3.77811 3.82183 4.13049 4.33442 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.18756 -19.11580 -14.36271 -10.33661 -1.10031 1 1 C 1S 0.00003 0.00000 0.00004 0.99286 -0.12219 2 2S 0.00042 0.00047 0.00024 0.04751 0.24354 3 2PX 0.00016 -0.00004 -0.00031 0.00027 0.06638 4 2PY -0.00027 -0.00008 -0.00007 -0.00034 -0.01130 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 6 3S -0.00157 -0.00298 -0.00062 -0.00527 0.03770 7 3PX -0.00043 -0.00160 0.00005 0.00265 -0.01020 8 3PY 0.00267 -0.00423 0.00004 0.00266 0.00131 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00007 -0.00015 0.00008 -0.00872 -0.00504 11 4YY 0.00018 -0.00080 0.00007 -0.00832 0.01193 12 4ZZ 0.00003 -0.00005 -0.00001 -0.00971 -0.02177 13 4XY -0.00001 -0.00035 0.00001 0.00017 -0.00578 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 O 1S 0.99272 0.00010 -0.00001 -0.00005 -0.16106 17 2S 0.02587 0.00015 -0.00003 0.00020 0.35575 18 2PX 0.00038 -0.00007 0.00003 0.00014 0.00400 19 2PY 0.00089 -0.00003 -0.00002 -0.00002 0.10660 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.01278 -0.00100 0.00023 -0.00021 0.34122 22 3PX -0.00073 0.00062 0.00006 -0.00017 0.00144 23 3PY 0.00049 0.00015 0.00006 -0.00130 0.05483 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00812 0.00012 -0.00010 -0.00018 0.01151 26 4YY -0.00818 0.00005 -0.00003 -0.00045 0.00932 27 4ZZ -0.00810 0.00007 -0.00004 0.00031 -0.00888 28 4XY -0.00003 -0.00001 0.00004 0.00039 -0.00077 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S 0.00042 -0.00005 -0.00001 0.00025 0.09321 32 2S -0.00107 -0.00006 -0.00003 0.00025 -0.00378 33 4 O 1S -0.00001 0.99270 0.00000 -0.00010 -0.09080 34 2S 0.00031 0.02549 -0.00001 0.00053 0.19549 35 2PX -0.00005 -0.00042 0.00001 0.00001 -0.02530 36 2PY 0.00002 -0.00113 0.00002 -0.00007 -0.08705 37 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 3S -0.00183 0.01533 0.00014 -0.00382 0.17701 39 3PX 0.00048 -0.00070 0.00008 0.00033 -0.00498 40 3PY 0.00035 -0.00186 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0.00175 61 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 6 H 1S 0.00010 -0.00015 0.00031 0.00008 0.01672 64 2S -0.00011 -0.00030 -0.00060 0.00041 -0.00154 65 7 H 1S -0.00004 0.00023 0.00031 -0.00018 0.01834 66 2S -0.00044 0.00005 -0.00061 0.00009 -0.00079 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -1.00335 -0.91250 -0.64099 -0.56099 -0.50276 1 1 C 1S -0.06321 -0.03493 0.10848 -0.03454 0.02046 2 2S 0.12951 0.07749 -0.24867 0.08536 -0.04782 3 2PX -0.00972 -0.19038 0.06469 -0.22520 -0.28886 4 2PY 0.23116 -0.09961 0.18024 0.09311 0.06400 5 2PZ 0.00001 0.00000 0.00002 -0.00003 -0.00005 6 3S 0.02927 0.00606 -0.13569 0.03903 -0.05929 7 3PX -0.00283 0.01294 0.01067 -0.04150 -0.06496 8 3PY -0.03185 0.00477 0.03514 0.02729 -0.00534 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 10 4XX -0.01219 0.01765 0.01077 0.01281 0.00603 11 4YY 0.00677 -0.01536 0.00020 -0.02105 -0.00504 12 4ZZ -0.01126 -0.00341 0.01285 -0.00234 0.00333 13 4XY 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0.57569 24 3PZ 0.74062 25 4XX 0.02580 26 4YY -0.00036 27 4ZZ -0.01225 28 4XY 0.01011 29 4XZ 0.00073 30 4YZ 0.00467 31 3 H 1S 0.46440 32 2S 0.11750 33 4 O 1S 1.99247 34 2S 0.89881 35 2PX 1.05965 36 2PY 0.92251 37 2PZ 0.90459 38 3S 1.02787 39 3PX 0.63484 40 3PY 0.46293 41 3PZ 0.59938 42 4XX -0.01181 43 4YY -0.00127 44 4ZZ -0.01133 45 4XY 0.00784 46 4XZ 0.00134 47 4YZ 0.00903 48 5 N 1S 1.99145 49 2S 0.76039 50 2PX 0.78929 51 2PY 0.80774 52 2PZ 1.00281 53 3S 0.81764 54 3PX 0.36502 55 3PY 0.41096 56 3PZ 0.77635 57 4XX 0.01023 58 4YY 0.02374 59 4ZZ -0.02502 60 4XY 0.00941 61 4XZ 0.00255 62 4YZ 0.00036 63 6 H 1S 0.49970 64 2S 0.14668 65 7 H 1S 0.50016 66 2S 0.14832 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.094396 0.300478 -0.011965 0.615249 0.317800 -0.014822 2 O 0.300478 8.243998 0.231360 -0.087752 -0.107501 0.003810 3 H -0.011965 0.231360 0.344512 0.009709 0.009101 -0.000289 4 O 0.615249 -0.087752 0.009709 8.042499 -0.089189 0.003268 5 N 0.317800 -0.107501 0.009101 -0.089189 7.001034 0.313175 6 H -0.014822 0.003810 -0.000289 0.003268 0.313175 0.360819 7 H -0.006706 0.004659 -0.000533 0.003059 0.298505 -0.019581 7 1 C -0.006706 2 O 0.004659 3 H -0.000533 4 O 0.003059 5 N 0.298505 6 H -0.019581 7 H 0.369079 Mulliken atomic charges: 1 1 C 0.705570 2 O -0.589051 3 H 0.418106 4 O -0.496842 5 N -0.742925 6 H 0.353621 7 H 0.351520 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.705570 2 O -0.170945 3 H 0.000000 4 O -0.496842 5 N -0.037783 6 H 0.000000 7 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.423614 2 O -0.704384 3 H 0.303957 4 O -0.785004 5 N -0.726269 6 H 0.245419 7 H 0.242667 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.423614 2 O -0.400427 3 H 0.000000 4 O -0.785004 5 N -0.238183 6 H 0.000000 7 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 229.9697 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4704 Y= -1.9018 Z= 0.0010 Tot= 2.4039 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.5046 YY= -26.0225 ZZ= -23.5031 XY= -1.1118 XZ= -0.0020 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.8388 YY= -4.6791 ZZ= -2.1597 XY= -1.1118 XZ= -0.0020 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.7133 YYY= -5.5460 ZZZ= 0.0010 XYY= -6.0435 XXY= -3.3268 XXZ= 0.0044 XZZ= 1.9512 YZZ= 0.3515 YYZ= 0.0010 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -88.0810 YYYY= -116.1727 ZZZZ= -18.7352 XXXY= -8.9206 XXXZ= -0.0073 YYYX= 2.3297 YYYZ= -0.0010 ZZZX= -0.0015 ZZZY= -0.0003 XXYY= -33.0877 XXZZ= -26.7662 YYZZ= -22.0647 XXYZ= -0.0010 YYXZ= -0.0016 ZZXY= -0.5191 N-N= 1.231374919479D+02 E-N=-8.219339082651D+02 KE= 2.429952374792D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.18756 29.02653 2 (A)--O -19.11580 29.02700 3 (A)--O -14.36271 21.95471 4 (A)--O -10.33661 15.88697 5 (A)--O -1.10031 2.43434 6 (A)--O -1.00335 2.78750 7 (A)--O -0.91250 2.05258 8 (A)--O -0.64099 1.85995 9 (A)--O -0.56099 1.57313 10 (A)--O -0.50276 1.83073 11 (A)--O -0.46250 2.36058 12 (A)--O -0.44739 1.59425 13 (A)--O -0.39995 2.41095 14 (A)--O -0.31535 2.28133 15 (A)--O -0.27410 1.97886 16 (A)--O -0.27202 2.43821 17 (A)--V 0.06101 2.32875 18 (A)--V 0.06512 1.24029 19 (A)--V 0.10007 1.28997 20 (A)--V 0.13102 1.12206 21 (A)--V 0.23590 2.64488 22 (A)--V 0.33065 2.02929 23 (A)--V 0.37231 2.39676 24 (A)--V 0.54811 2.00981 25 (A)--V 0.56768 2.15551 26 (A)--V 0.60049 1.84532 27 (A)--V 0.65581 2.31362 28 (A)--V 0.67234 3.07399 29 (A)--V 0.71842 2.70088 30 (A)--V 0.77867 2.90990 31 (A)--V 0.84367 2.49946 32 (A)--V 0.86603 2.97808 33 (A)--V 0.88337 3.29934 34 (A)--V 0.91873 3.51004 35 (A)--V 0.93759 3.11416 36 (A)--V 1.05108 3.42397 37 (A)--V 1.06545 3.07466 38 (A)--V 1.09944 2.87365 39 (A)--V 1.23383 2.63255 40 (A)--V 1.31510 2.90529 41 (A)--V 1.33898 2.51043 42 (A)--V 1.38596 2.57634 43 (A)--V 1.50703 2.70928 44 (A)--V 1.65339 2.84788 45 (A)--V 1.72672 2.83711 46 (A)--V 1.73507 2.81308 47 (A)--V 1.76442 3.06657 48 (A)--V 1.82141 2.83698 49 (A)--V 1.82241 3.38930 50 (A)--V 1.86171 3.53132 51 (A)--V 2.02314 3.28698 52 (A)--V 2.08753 3.38771 53 (A)--V 2.21525 3.83552 54 (A)--V 2.27733 3.77157 55 (A)--V 2.44923 3.88163 56 (A)--V 2.46616 3.71940 57 (A)--V 2.57090 4.42774 58 (A)--V 2.67169 3.92802 59 (A)--V 2.69115 4.82247 60 (A)--V 2.90320 4.74546 61 (A)--V 3.01774 5.14615 62 (A)--V 3.10076 4.91250 63 (A)--V 3.77811 10.02466 64 (A)--V 3.82183 10.43014 65 (A)--V 4.13049 10.49751 66 (A)--V 4.33442 10.80190 Total kinetic energy from orbitals= 2.429952374792D+02 Exact polarizability: 29.084 1.533 25.811 0.000 0.000 11.322 Approx polarizability: 38.429 4.792 41.814 0.001 0.001 15.312 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000237399 0.000027591 -0.000077200 2 8 0.000024699 -0.000007589 -0.000011348 3 1 -0.000037809 -0.000000723 -0.000001189 4 8 -0.000150556 -0.000010274 0.000102421 5 7 -0.000037501 -0.000009357 -0.000023177 6 1 -0.000014343 -0.000000114 0.000017999 7 1 -0.000021888 0.000000465 -0.000007506 ------------------------------------------------------------------- Cartesian Forces: Max 0.000237399 RMS 0.000069579 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000237( 1) 0.000028( 8) -0.000077( 15) 2 O 0.000025( 2) -0.000008( 9) -0.000011( 16) 3 H -0.000038( 3) -0.000001( 10) -0.000001( 17) 4 O -0.000151( 4) -0.000010( 11) 0.000102( 18) 5 N -0.000038( 5) -0.000009( 12) -0.000023( 19) 6 H -0.000014( 6) 0.000000( 13) 0.000018( 20) 7 H -0.000022( 7) 0.000000( 14) -0.000008( 21) ------------------------------------------------------------------------ Internal Forces: Max 0.000237399 RMS 0.000069579 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. 66 basis functions, 124 primitive gaussians, 66 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 123.1374919479 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 66 RedAO= T NBF= 66 NBsUse= 66 1.00D-06 NBFU= 66 The nuclear repulsion energy is now 123.1374919479 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= 3112203. SCF Done: E(RB+HF-LYP) = -245.132301370 A.U. after 10 cycles Convg = 0.1539D-08 -V/T = 2.0088 S**2 = 0.0000 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 66 NOA= 16 NOB= 16 NVA= 50 NVB= 50 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 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= 2875725. 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. 2 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 4.05D-16 Conv= 1.00D-12. Inverted reduced A of dimension 31 with in-core refinement. Isotropic polarizability for W= 0.000000 22.08 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.18915 -19.11598 -14.36016 -10.33646 -1.10131 Alpha occ. eigenvalues -- -1.00398 -0.91035 -0.64053 -0.55898 -0.50162 Alpha occ. eigenvalues -- -0.46330 -0.44758 -0.40086 -0.31613 -0.27256 Alpha occ. eigenvalues -- -0.27247 Alpha virt. eigenvalues -- 0.06120 0.06525 0.10013 0.13584 0.23581 Alpha virt. eigenvalues -- 0.33130 0.37300 0.54831 0.56751 0.60070 Alpha virt. eigenvalues -- 0.65878 0.67273 0.72133 0.77649 0.84291 Alpha virt. eigenvalues -- 0.86920 0.88665 0.91710 0.93520 1.05027 Alpha virt. eigenvalues -- 1.06440 1.09973 1.23538 1.31567 1.33945 Alpha virt. eigenvalues -- 1.38593 1.50601 1.65562 1.72534 1.73498 Alpha virt. eigenvalues -- 1.76426 1.82100 1.82204 1.86119 2.02355 Alpha virt. eigenvalues -- 2.08782 2.21679 2.27935 2.44796 2.46622 Alpha virt. eigenvalues -- 2.57253 2.67157 2.69022 2.90297 3.01782 Alpha virt. eigenvalues -- 3.10073 3.78072 3.82026 4.13019 4.33451 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.093955 0.298123 -0.012018 0.614787 0.323033 -0.015201 2 O 0.298123 8.247842 0.229674 -0.087723 -0.106998 0.003726 3 H -0.012018 0.229674 0.351167 0.010165 0.009280 -0.000289 4 O 0.614787 -0.087723 0.010165 8.046224 -0.089411 0.003043 5 N 0.323033 -0.106998 0.009280 -0.089411 6.991456 0.314001 6 H -0.015201 0.003726 -0.000289 0.003043 0.314001 0.355200 7 H -0.007154 0.004493 -0.000541 0.003039 0.299213 -0.019093 7 1 C -0.007154 2 O 0.004493 3 H -0.000541 4 O 0.003039 5 N 0.299213 6 H -0.019093 7 H 0.365858 Mulliken atomic charges: 1 1 C 0.704475 2 O -0.589137 3 H 0.412563 4 O -0.500124 5 N -0.740575 6 H 0.358613 7 H 0.354185 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.704475 2 O -0.176574 3 H 0.000000 4 O -0.500124 5 N -0.027776 6 H 0.000000 7 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.424438 2 O -0.703388 3 H 0.297430 4 O -0.789703 5 N -0.726053 6 H 0.250836 7 H 0.246440 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.424438 2 O -0.405958 3 H 0.000000 4 O -0.789703 5 N -0.228776 6 H 0.000000 7 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 229.9439 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6103 Y= -1.9092 Z= 0.0010 Tot= 2.4976 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.4580 YY= -26.0375 ZZ= -23.5000 XY= -1.0920 XZ= -0.0020 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.8738 YY= -4.7057 ZZ= -2.1682 XY= -1.0920 XZ= -0.0020 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1372 YYY= -5.5828 ZZZ= 0.0010 XYY= -6.1919 XXY= -3.2999 XXZ= 0.0044 XZZ= 1.8941 YZZ= 0.3465 YYZ= 0.0010 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -87.7205 YYYY= -116.2229 ZZZZ= -18.7292 XXXY= -8.8143 XXXZ= -0.0073 YYYX= 2.3673 YYYZ= -0.0010 ZZZX= -0.0015 ZZZY= -0.0003 XXYY= -33.0753 XXZZ= -26.7337 YYZZ= -22.0720 XXYZ= -0.0010 YYXZ= -0.0016 ZZXY= -0.5095 N-N= 1.231374919479D+02 E-N=-8.219438417164D+02 KE= 2.429962242795D+02 Exact polarizability: 29.177 1.555 25.750 0.000 0.000 11.319 Approx polarizability: 38.615 4.849 41.675 0.001 0.001 15.307 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003684553 0.000128914 0.000027444 2 8 0.001502741 -0.000915666 -0.000007548 3 1 -0.000572601 0.000181983 -0.000000710 4 8 0.001437733 0.000258657 -0.000010217 5 7 0.002090979 0.000336495 -0.000008770 6 1 -0.000415527 0.000050035 -0.000000400 7 1 -0.000358773 -0.000040419 0.000000200 ------------------------------------------------------------------- Cartesian Forces: Max 0.003684553 RMS 0.001068513 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. 66 basis functions, 124 primitive gaussians, 66 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 123.1374919479 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 66 RedAO= T NBF= 66 NBsUse= 66 1.00D-06 NBFU= 66 The nuclear repulsion energy is now 123.1374919479 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= 3112203. SCF Done: E(RB+HF-LYP) = -245.130114844 A.U. after 10 cycles Convg = 0.1493D-08 -V/T = 2.0088 S**2 = 0.0000 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 66 NOA= 16 NOB= 16 NVA= 50 NVB= 50 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 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= 2875725. 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. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 6.72D-16 Conv= 1.00D-12. Inverted reduced A of dimension 30 with in-core refinement. Isotropic polarizability for W= 0.000000 22.07 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.18598 -19.11564 -14.36530 -10.33676 -1.09934 Alpha occ. eigenvalues -- -1.00271 -0.91466 -0.64154 -0.56305 -0.50384 Alpha occ. eigenvalues -- -0.46167 -0.44723 -0.39903 -0.31462 -0.27559 Alpha occ. eigenvalues -- -0.27157 Alpha virt. eigenvalues -- 0.06083 0.06357 0.10121 0.12635 0.23598 Alpha virt. eigenvalues -- 0.32998 0.37162 0.54789 0.56781 0.60028 Alpha virt. eigenvalues -- 0.65263 0.67214 0.71550 0.78086 0.84432 Alpha virt. eigenvalues -- 0.86285 0.88012 0.92035 0.94004 1.05189 Alpha virt. eigenvalues -- 1.06650 1.09914 1.23227 1.31453 1.33848 Alpha virt. eigenvalues -- 1.38598 1.50806 1.65114 1.72809 1.73517 Alpha virt. eigenvalues -- 1.76458 1.82181 1.82277 1.86223 2.02271 Alpha virt. eigenvalues -- 2.08724 2.21368 2.27531 2.45051 2.46610 Alpha virt. eigenvalues -- 2.56926 2.67180 2.69207 2.90344 3.01766 Alpha virt. eigenvalues -- 3.10078 3.77545 3.82339 4.13078 4.33434 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.095130 0.302797 -0.011912 0.615620 0.312422 -0.014422 2 O 0.302797 8.240218 0.232939 -0.087789 -0.107991 0.003896 3 H -0.011912 0.232939 0.338027 0.009266 0.008924 -0.000289 4 O 0.615620 -0.087789 0.009266 8.038827 -0.088963 0.003501 5 N 0.312422 -0.107991 0.008924 -0.088963 7.010796 0.312243 6 H -0.014422 0.003896 -0.000289 0.003501 0.312243 0.366558 7 H -0.006249 0.004831 -0.000526 0.003078 0.297742 -0.020070 7 1 C -0.006249 2 O 0.004831 3 H -0.000526 4 O 0.003078 5 N 0.297742 6 H -0.020070 7 H 0.372348 Mulliken atomic charges: 1 1 C 0.706614 2 O -0.588901 3 H 0.423571 4 O -0.493541 5 N -0.745173 6 H 0.348583 7 H 0.348846 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.706614 2 O -0.165330 3 H 0.000000 4 O -0.493541 5 N -0.047743 6 H 0.000000 7 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.422517 2 O -0.705233 3 H 0.310382 4 O -0.780261 5 N -0.726217 6 H 0.239969 7 H 0.238842 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.422517 2 O -0.394851 3 H 0.000000 4 O -0.780261 5 N -0.247405 6 H 0.000000 7 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 229.9968 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3309 Y= -1.8944 Z= 0.0010 Tot= 2.3152 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.5526 YY= -26.0077 ZZ= -23.5063 XY= -1.1312 XZ= -0.0020 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.8030 YY= -4.6522 ZZ= -2.1508 XY= -1.1312 XZ= -0.0020 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.2881 YYY= -5.5091 ZZZ= 0.0010 XYY= -5.8949 XXY= -3.3536 XXZ= 0.0044 XZZ= 2.0080 YZZ= 0.3564 YYZ= 0.0010 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -88.4551 YYYY= -116.1234 ZZZZ= -18.7415 XXXY= -9.0243 XXXZ= -0.0072 YYYX= 2.2924 YYYZ= -0.0010 ZZZX= -0.0015 ZZZY= -0.0003 XXYY= -33.1021 XXZZ= -26.7993 YYZZ= -22.0576 XXYZ= -0.0010 YYXZ= -0.0015 ZZXY= -0.5286 N-N= 1.231374919479D+02 E-N=-8.219237897432D+02 KE= 2.429942814471D+02 Exact polarizability: 29.000 1.511 25.875 0.000 0.000 11.323 Approx polarizability: 38.256 4.735 41.959 0.001 0.001 15.316 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003980398 0.000271958 0.000027620 2 8 -0.001487522 0.000945517 -0.000007641 3 1 0.000537589 -0.000215671 -0.000000721 4 8 -0.001549811 -0.000586106 -0.000010244 5 7 -0.002181153 -0.000349410 -0.000009944 6 1 0.000395355 -0.000084496 0.000000189 7 1 0.000305144 0.000018208 0.000000742 ------------------------------------------------------------------- Cartesian Forces: Max 0.003980398 RMS 0.001138977 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. 66 basis functions, 124 primitive gaussians, 66 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 123.1374919479 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 66 RedAO= T NBF= 66 NBsUse= 66 1.00D-06 NBFU= 66 The nuclear repulsion energy is now 123.1374919479 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= 3112203. SCF Done: E(RB+HF-LYP) = -245.132616144 A.U. after 9 cycles Convg = 0.9346D-08 -V/T = 2.0088 S**2 = 0.0000 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 66 NOA= 16 NOB= 16 NVA= 50 NVB= 50 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 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= 2875725. 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. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 6.81D-16 Conv= 1.00D-12. Inverted reduced A of dimension 30 with in-core refinement. Isotropic polarizability for W= 0.000000 22.06 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.18628 -19.11687 -14.36243 -10.33701 -1.09983 Alpha occ. eigenvalues -- -1.00375 -0.91226 -0.64026 -0.56034 -0.50240 Alpha occ. eigenvalues -- -0.46241 -0.44727 -0.40022 -0.31458 -0.27461 Alpha occ. eigenvalues -- -0.27322 Alpha virt. eigenvalues -- 0.06064 0.06602 0.10200 0.13148 0.23611 Alpha virt. eigenvalues -- 0.33014 0.37213 0.54787 0.56853 0.60013 Alpha virt. eigenvalues -- 0.65659 0.67147 0.71882 0.78052 0.84109 Alpha virt. eigenvalues -- 0.86656 0.88386 0.92000 0.93927 1.04949 Alpha virt. eigenvalues -- 1.06403 1.10073 1.23333 1.31623 1.33921 Alpha virt. eigenvalues -- 1.38571 1.50708 1.65366 1.72838 1.73473 Alpha virt. eigenvalues -- 1.76406 1.81985 1.82217 1.86140 2.02250 Alpha virt. eigenvalues -- 2.08755 2.21549 2.27760 2.45067 2.46637 Alpha virt. eigenvalues -- 2.57097 2.67087 2.69207 2.90208 3.01708 Alpha virt. eigenvalues -- 3.10044 3.77844 3.82301 4.12935 4.33411 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.091305 0.303795 -0.011913 0.614021 0.319385 -0.015253 2 O 0.303795 8.234685 0.231453 -0.087813 -0.107174 0.003856 3 H -0.011913 0.231453 0.344578 0.009434 0.009064 -0.000293 4 O 0.614021 -0.087813 0.009434 8.052650 -0.089707 0.003364 5 N 0.319385 -0.107174 0.009064 -0.089707 6.998315 0.312893 6 H -0.015253 0.003856 -0.000293 0.003364 0.312893 0.365165 7 H -0.006432 0.004465 -0.000512 0.003010 0.299191 -0.019450 7 1 C -0.006432 2 O 0.004465 3 H -0.000512 4 O 0.003010 5 N 0.299191 6 H -0.019450 7 H 0.362536 Mulliken atomic charges: 1 1 C 0.705092 2 O -0.583266 3 H 0.418188 4 O -0.504958 5 N -0.741966 6 H 0.349718 7 H 0.357192 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.705092 2 O -0.165078 3 H 0.000000 4 O -0.504958 5 N -0.035056 6 H 0.000000 7 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.425895 2 O -0.698911 3 H 0.304211 4 O -0.795210 5 N -0.726619 6 H 0.242007 7 H 0.248626 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.425895 2 O -0.394700 3 H 0.000000 4 O -0.795210 5 N -0.235986 6 H 0.000000 7 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 229.9636 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4776 Y= -2.0256 Z= 0.0010 Tot= 2.5073 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.4849 YY= -26.0359 ZZ= -23.5012 XY= -1.1089 XZ= -0.0020 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.8557 YY= -4.6952 ZZ= -2.1605 XY= -1.1089 XZ= -0.0020 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.7259 YYY= -5.9006 ZZZ= 0.0010 XYY= -6.0873 XXY= -3.5080 XXZ= 0.0044 XZZ= 1.9459 YZZ= 0.3075 YYZ= 0.0010 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -88.0649 YYYY= -116.2572 ZZZZ= -18.7310 XXXY= -8.7826 XXXZ= -0.0073 YYYX= 2.2940 YYYZ= -0.0010 ZZZX= -0.0015 ZZZY= -0.0003 XXYY= -33.0045 XXZZ= -26.7518 YYZZ= -22.0719 XXYZ= -0.0010 YYXZ= -0.0016 ZZXY= -0.5210 N-N= 1.231374919479D+02 E-N=-8.219384656935D+02 KE= 2.429947482414D+02 Exact polarizability: 29.107 1.471 25.769 0.000 0.000 11.318 Approx polarizability: 38.476 4.662 41.682 0.001 0.001 15.305 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000093010 -0.003190261 0.000027512 2 8 -0.000789628 0.001731297 -0.000007679 3 1 0.000095639 -0.000522173 -0.000000726 4 8 0.000361578 0.002005026 -0.000010126 5 7 0.000430337 0.000665950 -0.000009159 6 1 0.000044890 -0.000323276 -0.000000093 7 1 -0.000049805 -0.000366563 0.000000271 ------------------------------------------------------------------- Cartesian Forces: Max 0.003190261 RMS 0.000954015 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. 66 basis functions, 124 primitive gaussians, 66 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 123.1374919479 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 66 RedAO= T NBF= 66 NBsUse= 66 1.00D-06 NBFU= 66 The nuclear repulsion energy is now 123.1374919479 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= 3112203. SCF Done: E(RB+HF-LYP) = -245.129788381 A.U. after 9 cycles Convg = 0.9437D-08 -V/T = 2.0088 S**2 = 0.0000 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 66 NOA= 16 NOB= 16 NVA= 50 NVB= 50 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 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= 2875725. 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. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 3.74D-16 Conv= 1.00D-12. Inverted reduced A of dimension 30 with in-core refinement. Isotropic polarizability for W= 0.000000 22.08 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.18884 -19.11476 -14.36300 -10.33621 -1.10082 Alpha occ. eigenvalues -- -1.00293 -0.91274 -0.64174 -0.56165 -0.50313 Alpha occ. eigenvalues -- -0.46269 -0.44753 -0.39959 -0.31614 -0.27358 Alpha occ. eigenvalues -- -0.27082 Alpha virt. eigenvalues -- 0.06139 0.06404 0.09795 0.13090 0.23568 Alpha virt. eigenvalues -- 0.33116 0.37249 0.54834 0.56680 0.60087 Alpha virt. eigenvalues -- 0.65502 0.67321 0.71801 0.77681 0.84599 Alpha virt. eigenvalues -- 0.86561 0.88302 0.91742 0.93590 1.05271 Alpha virt. eigenvalues -- 1.06687 1.09816 1.23432 1.31398 1.33873 Alpha virt. eigenvalues -- 1.38621 1.50698 1.65311 1.72504 1.73540 Alpha virt. eigenvalues -- 1.76476 1.82265 1.82295 1.86203 2.02378 Alpha virt. eigenvalues -- 2.08751 2.21500 2.27706 2.44780 2.46595 Alpha virt. eigenvalues -- 2.57083 2.67250 2.69022 2.90430 3.01842 Alpha virt. eigenvalues -- 3.10107 3.77777 3.82063 4.13162 4.33474 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.097689 0.297110 -0.012009 0.616371 0.316219 -0.014401 2 O 0.297110 8.253346 0.231251 -0.087685 -0.107832 0.003764 3 H -0.012009 0.231251 0.344451 0.009986 0.009139 -0.000285 4 O 0.616371 -0.087685 0.009986 8.032421 -0.088669 0.003171 5 N 0.316219 -0.107832 0.009139 -0.088669 7.003795 0.313430 6 H -0.014401 0.003764 -0.000285 0.003171 0.313430 0.356533 7 H -0.006985 0.004856 -0.000556 0.003108 0.297724 -0.019714 7 1 C -0.006985 2 O 0.004856 3 H -0.000556 4 O 0.003108 5 N 0.297724 6 H -0.019714 7 H 0.375780 Mulliken atomic charges: 1 1 C 0.706006 2 O -0.594810 3 H 0.418024 4 O -0.488703 5 N -0.743807 6 H 0.357503 7 H 0.345787 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.706006 2 O -0.176787 3 H 0.000000 4 O -0.488703 5 N -0.040517 6 H 0.000000 7 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.421198 2 O -0.709811 3 H 0.303693 4 O -0.774747 5 N -0.725745 6 H 0.248819 7 H 0.236594 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.421198 2 O -0.406119 3 H 0.000000 4 O -0.774747 5 N -0.240332 6 H 0.000000 7 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 229.9767 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4629 Y= -1.7777 Z= 0.0010 Tot= 2.3022 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.5248 YY= -26.0096 ZZ= -23.5051 XY= -1.1150 XZ= -0.0020 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.8217 YY= -4.6631 ZZ= -2.1586 XY= -1.1150 XZ= -0.0020 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.7023 YYY= -5.1904 ZZZ= 0.0010 XYY= -5.9988 XXY= -3.1450 XXZ= 0.0044 XZZ= 1.9566 YZZ= 0.3955 YYZ= 0.0010 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -88.1016 YYYY= -116.0911 ZZZZ= -18.7396 XXXY= -9.0597 XXXZ= -0.0073 YYYX= 2.3638 YYYZ= -0.0010 ZZZX= -0.0015 ZZZY= -0.0003 XXYY= -33.1728 XXZZ= -26.7809 YYZZ= -22.0577 XXYZ= -0.0010 YYXZ= -0.0015 ZZXY= -0.5174 N-N= 1.231374919479D+02 E-N=-8.219292152542D+02 KE= 2.429957255469D+02 Exact polarizability: 29.064 1.596 25.855 0.000 0.000 11.324 Approx polarizability: 38.385 4.922 41.950 0.001 0.001 15.319 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000388417 0.003583767 0.000027555 2 8 0.000819028 -0.001706000 -0.000007511 3 1 -0.000156783 0.000480748 -0.000000704 4 8 -0.000484603 -0.002310634 -0.000010335 5 7 -0.000512946 -0.000664891 -0.000009559 6 1 -0.000052624 0.000286360 -0.000000120 7 1 -0.000000489 0.000330650 0.000000675 ------------------------------------------------------------------- Cartesian Forces: Max 0.003583767 RMS 0.001053461 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. 66 basis functions, 124 primitive gaussians, 66 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 123.1374919479 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 66 RedAO= T NBF= 66 NBsUse= 66 1.00D-06 NBFU= 66 The nuclear repulsion energy is now 123.1374919479 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= 3112203. SCF Done: E(RB+HF-LYP) = -245.131175664 A.U. after 8 cycles Convg = 0.3447D-08 -V/T = 2.0088 S**2 = 0.0000 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 66 NOA= 16 NOB= 16 NVA= 50 NVB= 50 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 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= 2875725. 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. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 6.54D-16 Conv= 1.00D-12. Inverted reduced A of dimension 30 with in-core refinement. Isotropic polarizability for W= 0.000000 22.07 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.18756 -19.11581 -14.36271 -10.33662 -1.10031 Alpha occ. eigenvalues -- -1.00335 -0.91250 -0.64099 -0.56099 -0.50276 Alpha occ. eigenvalues -- -0.46250 -0.44739 -0.39995 -0.31535 -0.27410 Alpha occ. eigenvalues -- -0.27202 Alpha virt. eigenvalues -- 0.06101 0.06512 0.10007 0.13102 0.23590 Alpha virt. eigenvalues -- 0.33065 0.37231 0.54800 0.56777 0.60050 Alpha virt. eigenvalues -- 0.65580 0.67235 0.71842 0.77868 0.84366 Alpha virt. eigenvalues -- 0.86603 0.88336 0.91873 0.93760 1.05108 Alpha virt. eigenvalues -- 1.06545 1.09944 1.23383 1.31510 1.33898 Alpha virt. eigenvalues -- 1.38596 1.50703 1.65339 1.72672 1.73507 Alpha virt. eigenvalues -- 1.76443 1.82141 1.82241 1.86171 2.02314 Alpha virt. eigenvalues -- 2.08753 2.21525 2.27733 2.44923 2.46616 Alpha virt. eigenvalues -- 2.57090 2.67169 2.69115 2.90320 3.01774 Alpha virt. eigenvalues -- 3.10075 3.77811 3.82182 4.13048 4.33442 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.094513 0.300451 -0.011965 0.615203 0.317769 -0.014822 2 O 0.300451 8.244014 0.231359 -0.087749 -0.107496 0.003810 3 H -0.011965 0.231359 0.344511 0.009709 0.009101 -0.000289 4 O 0.615203 -0.087749 0.009709 8.042531 -0.089184 0.003267 5 N 0.317769 -0.107496 0.009101 -0.089184 7.001051 0.313174 6 H -0.014822 0.003810 -0.000289 0.003267 0.313174 0.360820 7 H -0.006706 0.004658 -0.000533 0.003059 0.298504 -0.019582 7 1 C -0.006706 2 O 0.004658 3 H -0.000533 4 O 0.003059 5 N 0.298504 6 H -0.019582 7 H 0.369080 Mulliken atomic charges: 1 1 C 0.705555 2 O -0.589048 3 H 0.418107 4 O -0.496836 5 N -0.742919 6 H 0.353621 7 H 0.351520 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.705555 2 O -0.170940 3 H 0.000000 4 O -0.496836 5 N -0.037779 6 H 0.000000 7 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.423583 2 O -0.704382 3 H 0.303955 4 O -0.784997 5 N -0.726249 6 H 0.245426 7 H 0.242663 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.423583 2 O -0.400427 3 H 0.000000 4 O -0.784997 5 N -0.238159 6 H 0.000000 7 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 229.9698 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4704 Y= -1.9017 Z= -0.0534 Tot= 2.4045 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.5046 YY= -26.0225 ZZ= -23.5031 XY= -1.1118 XZ= 0.0022 YZ= -0.0028 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.8388 YY= -4.6791 ZZ= -2.1597 XY= -1.1118 XZ= 0.0022 YZ= -0.0028 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.7133 YYY= -5.5460 ZZZ= -0.0583 XYY= -6.0435 XXY= -3.3268 XXZ= -0.0526 XZZ= 1.9512 YZZ= 0.3515 YYZ= -0.0486 XYZ= -0.0025 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -88.0810 YYYY= -116.1726 ZZZZ= -18.7354 XXXY= -8.9206 XXXZ= 0.0290 YYYX= 2.3297 YYYZ= -0.0167 ZZZX= 0.0056 ZZZY= -0.0021 XXYY= -33.0877 XXZZ= -26.7662 YYZZ= -22.0647 XXYZ= 0.0104 YYXZ= -0.0170 ZZXY= -0.5191 N-N= 1.231374919479D+02 E-N=-8.219338737068D+02 KE= 2.429952269121D+02 Exact polarizability: 29.084 1.534 25.811 -0.002 -0.003 11.321 Approx polarizability: 38.429 4.792 41.814 -0.006 -0.013 15.312 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000147991 0.000200089 -0.000823559 2 8 0.000013356 0.000023371 0.000771840 3 1 -0.000031493 -0.000021117 -0.000667278 4 8 -0.000062267 -0.000169445 0.000788490 5 7 -0.000044338 -0.000003307 0.001306241 6 1 -0.000001137 -0.000022969 -0.000681165 7 1 -0.000022111 -0.000006623 -0.000694571 ------------------------------------------------------------------- Cartesian Forces: Max 0.001306241 RMS 0.000492485 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. 66 basis functions, 124 primitive gaussians, 66 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 123.1374919479 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 66 RedAO= T NBF= 66 NBsUse= 66 1.00D-06 NBFU= 66 The nuclear repulsion energy is now 123.1374919479 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= 3112203. SCF Done: E(RB+HF-LYP) = -245.131177115 A.U. after 8 cycles Convg = 0.3747D-08 -V/T = 2.0088 S**2 = 0.0000 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 66 NOA= 16 NOB= 16 NVA= 50 NVB= 50 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 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= 2875725. 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. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 5.93D-16 Conv= 1.00D-12. Inverted reduced A of dimension 30 with in-core refinement. Isotropic polarizability for W= 0.000000 22.07 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.18756 -19.11581 -14.36271 -10.33661 -1.10031 Alpha occ. eigenvalues -- -1.00335 -0.91250 -0.64099 -0.56099 -0.50276 Alpha occ. eigenvalues -- -0.46250 -0.44739 -0.39995 -0.31535 -0.27410 Alpha occ. eigenvalues -- -0.27202 Alpha virt. eigenvalues -- 0.06101 0.06512 0.10007 0.13102 0.23590 Alpha virt. eigenvalues -- 0.33065 0.37231 0.54800 0.56777 0.60050 Alpha virt. eigenvalues -- 0.65580 0.67235 0.71842 0.77868 0.84366 Alpha virt. eigenvalues -- 0.86603 0.88336 0.91873 0.93760 1.05108 Alpha virt. eigenvalues -- 1.06545 1.09944 1.23383 1.31510 1.33898 Alpha virt. eigenvalues -- 1.38596 1.50703 1.65339 1.72672 1.73507 Alpha virt. eigenvalues -- 1.76443 1.82140 1.82242 1.86171 2.02314 Alpha virt. eigenvalues -- 2.08753 2.21525 2.27733 2.44923 2.46616 Alpha virt. eigenvalues -- 2.57090 2.67169 2.69115 2.90320 3.01774 Alpha virt. eigenvalues -- 3.10075 3.77811 3.82182 4.13048 4.33442 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.094516 0.300452 -0.011965 0.615204 0.317768 -0.014822 2 O 0.300452 8.244014 0.231359 -0.087749 -0.107496 0.003810 3 H -0.011965 0.231359 0.344511 0.009709 0.009101 -0.000289 4 O 0.615204 -0.087749 0.009709 8.042530 -0.089184 0.003267 5 N 0.317768 -0.107496 0.009101 -0.089184 7.001060 0.313174 6 H -0.014822 0.003810 -0.000289 0.003267 0.313174 0.360816 7 H -0.006706 0.004658 -0.000533 0.003059 0.298504 -0.019581 7 1 C -0.006706 2 O 0.004658 3 H -0.000533 4 O 0.003059 5 N 0.298504 6 H -0.019581 7 H 0.369075 Mulliken atomic charges: 1 1 C 0.705553 2 O -0.589047 3 H 0.418108 4 O -0.496834 5 N -0.742928 6 H 0.353624 7 H 0.351524 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.705553 2 O -0.170940 3 H 0.000000 4 O -0.496834 5 N -0.037779 6 H 0.000000 7 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.423582 2 O -0.704382 3 H 0.303955 4 O -0.784996 5 N -0.726257 6 H 0.245430 7 H 0.242666 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.423582 2 O -0.400426 3 H 0.000000 4 O -0.784996 5 N -0.238160 6 H 0.000000 7 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 229.9698 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4704 Y= -1.9017 Z= 0.0554 Tot= 2.4045 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.5046 YY= -26.0225 ZZ= -23.5031 XY= -1.1118 XZ= -0.0061 YZ= 0.0018 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.8388 YY= -4.6791 ZZ= -2.1598 XY= -1.1118 XZ= -0.0061 YZ= 0.0018 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.7133 YYY= -5.5460 ZZZ= 0.0604 XYY= -6.0435 XXY= -3.3268 XXZ= 0.0614 XZZ= 1.9512 YZZ= 0.3515 YYZ= 0.0506 XYZ= 0.0033 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -88.0808 YYYY= -116.1726 ZZZZ= -18.7354 XXXY= -8.9206 XXXZ= -0.0436 YYYX= 2.3297 YYYZ= 0.0147 ZZZX= -0.0086 ZZZY= 0.0016 XXYY= -33.0876 XXZZ= -26.7662 YYZZ= -22.0647 XXYZ= -0.0124 YYXZ= 0.0139 ZZXY= -0.5191 N-N= 1.231374919479D+02 E-N=-8.219338811325D+02 KE= 2.429952267634D+02 Exact polarizability: 29.084 1.534 25.811 0.002 0.003 11.321 Approx polarizability: 38.429 4.792 41.814 0.008 0.015 15.312 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000148206 0.000200106 0.000878622 2 8 0.000013340 0.000023452 -0.000787030 3 1 -0.000031493 -0.000021127 0.000665847 4 8 -0.000062244 -0.000169473 -0.000808950 5 7 -0.000044808 -0.000003436 -0.001324953 6 1 -0.000001001 -0.000023020 0.000680951 7 1 -0.000021999 -0.000006502 0.000695512 ------------------------------------------------------------------- Cartesian Forces: Max 0.001324953 RMS 0.000501992 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 2 J= 1 Difference= 2.9170678096D-04 Isotropic polarizability= 22.07 Bohr**3. 1 2 3 1 0.290853D+02 2 0.153348D+01 0.258117D+02 3 -0.664402D-04 0.143779D-03 0.113211D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 2.7978798261D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 1 D= 2.9425109650D-04 Max difference in off-diagonal hyperpolarizabilities= 5.5365779781D-03 YXX Final packed hyperpolarizability: K= 1 block: 1 1 0.469160D+02 K= 2 block: 1 2 1 0.114069D+02 2 -0.329493D+02 -0.229046D+02 K= 3 block: 1 2 3 1 0.127039D-01 2 0.109103D-02 0.815890D-02 3 -0.114780D+01 -0.165148D+01 -0.218894D-02 Full mass-weighted force constant matrix: Low frequencies --- -230.1844 -10.6254 -5.6435 -0.0020 -0.0019 -0.0012 Low frequencies --- 6.2015 485.8651 486.4263 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 9.9722139 6.2247786 153.0025593 Diagonal vibrational hyperpolarizability: -12.3422640 -8.3445143 0.3550348 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 -- -230.1814 485.8651 486.4262 Red. masses -- 1.2363 2.7036 1.1033 Frc consts -- 0.0386 0.3760 0.1538 IR Inten -- 273.3311 7.2641 66.4101 Raman Activ -- 0.4118 0.3765 4.6573 Depolar (P) -- 0.7500 0.7474 0.7500 Depolar (U) -- 0.8571 0.8554 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.01 -0.15 0.00 0.00 0.00 0.01 2 8 0.00 0.00 -0.01 0.21 0.01 0.00 0.00 0.00 0.07 3 1 0.00 0.00 0.03 0.10 0.32 0.04 0.00 0.01 -0.71 4 8 0.00 0.00 -0.01 -0.11 -0.11 0.00 0.00 0.00 -0.01 5 7 0.00 0.00 0.13 -0.09 0.16 0.00 0.00 0.00 -0.03 6 1 0.00 0.00 -0.66 0.28 0.51 -0.03 0.01 0.01 0.47 7 1 0.00 0.00 -0.74 -0.58 0.30 0.03 -0.01 0.01 -0.52 4 5 6 A A A Frequencies -- 582.2953 599.1618 772.9285 Red. masses -- 4.4732 1.0599 8.4995 Frc consts -- 0.8936 0.2242 2.9917 IR Inten -- 35.6258 65.7766 37.3255 Raman Activ -- 2.8458 2.5321 0.2343 Depolar (P) -- 0.6967 0.7500 0.7500 Depolar (U) -- 0.8213 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 -0.01 0.00 0.00 0.00 -0.06 0.00 0.00 0.73 2 8 0.04 0.24 0.00 0.00 0.00 -0.01 0.00 0.00 -0.18 3 1 -0.13 0.72 0.00 0.00 0.00 0.68 0.00 0.00 0.35 4 8 0.29 -0.18 0.00 0.00 0.00 -0.02 0.00 0.00 -0.24 5 7 -0.20 -0.09 0.00 0.00 0.00 0.02 0.00 0.00 -0.15 6 1 -0.36 -0.24 0.00 0.00 0.00 0.59 0.00 0.00 0.05 7 1 -0.01 -0.15 0.00 0.00 0.00 -0.42 0.00 0.00 -0.48 7 8 9 A A A Frequencies -- 961.3944 1084.7244 1245.7619 Red. masses -- 4.3714 1.7585 1.5380 Frc consts -- 2.3805 1.2191 1.4063 IR Inten -- 37.9215 38.6070 211.7386 Raman Activ -- 7.5914 5.4119 3.3109 Depolar (P) -- 0.1366 0.1781 0.4750 Depolar (U) -- 0.2404 0.3023 0.6441 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.14 0.00 0.07 0.02 0.00 -0.08 0.03 0.00 2 8 0.23 -0.26 0.00 0.00 0.03 0.00 -0.01 -0.12 0.00 3 1 0.20 -0.15 0.00 0.15 -0.40 0.00 -0.34 0.83 0.00 4 8 0.05 0.15 0.00 0.06 0.10 0.00 0.03 0.09 0.00 5 7 -0.26 0.05 0.00 -0.10 -0.16 0.00 0.06 -0.06 0.00 6 1 -0.71 -0.36 0.00 0.31 0.25 0.00 0.30 0.17 0.00 7 1 0.22 -0.10 0.00 -0.77 0.03 0.00 -0.20 0.02 0.00 10 11 12 A A A Frequencies -- 1452.1284 1638.5874 1867.0635 Red. masses -- 2.7436 1.2972 8.1105 Frc consts -- 3.4087 2.0521 16.6578 IR Inten -- 124.4895 129.7660 472.9792 Raman Activ -- 2.1448 3.4160 3.5904 Depolar (P) -- 0.3202 0.7467 0.2781 Depolar (U) -- 0.4851 0.8550 0.4351 Atom AN X Y Z X Y Z X Y Z 1 6 0.32 -0.16 0.00 -0.05 0.07 0.00 0.33 0.57 0.00 2 8 -0.08 0.01 0.00 0.01 -0.01 0.00 -0.02 -0.07 0.00 3 1 -0.26 0.57 0.00 0.02 -0.05 0.00 -0.18 0.46 0.00 4 8 -0.02 0.07 0.00 -0.01 -0.04 0.00 -0.13 -0.33 0.00 5 7 -0.09 0.03 0.00 0.12 0.02 0.00 -0.11 -0.08 0.00 6 1 -0.53 -0.38 0.00 -0.42 -0.50 0.00 0.26 0.29 0.00 7 1 -0.18 0.04 0.00 -0.70 0.26 0.00 -0.02 -0.11 0.00 13 14 15 A A A Frequencies -- 3631.6928 3743.6606 3760.7170 Red. masses -- 1.0450 1.0648 1.1066 Frc consts -- 8.1203 8.7924 9.2208 IR Inten -- 53.2273 65.7023 60.3101 Raman Activ -- 83.9178 66.7593 44.5356 Depolar (P) -- 0.1348 0.2955 0.7496 Depolar (U) -- 0.2376 0.4562 0.8569 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 -0.06 -0.02 0.00 0.00 0.00 0.00 3 1 0.02 0.01 0.00 0.94 0.32 0.00 0.02 0.01 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 -0.05 -0.02 0.00 0.00 0.00 0.00 -0.02 0.08 0.00 6 1 0.45 -0.47 0.00 -0.02 0.02 0.00 0.53 -0.55 0.00 7 1 0.21 0.73 0.00 0.00 0.00 0.00 -0.18 -0.62 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 7 and mass 14.00307 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Molecular mass: 61.01638 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 156.95523 166.98097 323.93619 X 0.99701 -0.07727 -0.00002 Y 0.07727 0.99701 0.00000 Z 0.00002 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.55184 0.51870 0.26738 Rotational constants (GHZ): 11.49845 10.80807 5.57129 1 imaginary frequencies ignored. Zero-point vibrational energy 133457.8 (Joules/Mol) 31.89719 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 699.05 699.86 837.79 862.06 1112.07 (Kelvin) 1383.23 1560.67 1792.37 2089.29 2357.56 2686.28 5225.19 5386.29 5410.83 Zero-point correction= 0.050831 (Hartree/Particle) Thermal correction to Energy= 0.054643 Thermal correction to Enthalpy= 0.055587 Thermal correction to Gibbs Free Energy= 0.024854 Sum of electronic and zero-point Energies= -245.080325 Sum of electronic and thermal Energies= -245.076513 Sum of electronic and thermal Enthalpies= -245.075569 Sum of electronic and thermal Free Energies= -245.106302 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 34.289 12.368 64.684 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.245 Rotational 0.889 2.981 23.655 Vibrational 32.512 6.407 2.783 Vibration 1 0.842 1.281 0.694 Vibration 2 0.842 1.280 0.693 Vibration 3 0.939 1.070 0.481 Vibration 4 0.957 1.034 0.451 Q Log10(Q) Ln(Q) Total Bot 0.369912D-11 -11.431902 -26.322926 Total V=0 0.888939D+12 11.948872 27.513295 Vib (Bot) 0.598654D-23 -23.222824 -53.472528 Vib (Bot) 1 0.342488D+00 -0.465354 -1.071517 Vib (Bot) 2 0.341927D+00 -0.466067 -1.073158 Vib (Bot) 3 0.261090D+00 -0.583209 -1.342889 Vib (Bot) 4 0.249429D+00 -0.603053 -1.388580 Vib (V=0) 0.143863D+01 0.157950 0.363693 Vib (V=0) 1 0.110605D+01 0.043775 0.100796 Vib (V=0) 2 0.110573D+01 0.043651 0.100510 Vib (V=0) 3 0.106406D+01 0.026968 0.062096 Vib (V=0) 4 0.105876D+01 0.024798 0.057100 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.187338D+08 7.272625 16.745837 Rotational 0.329836D+05 4.518298 10.403764 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000237399 0.000027591 -0.000077200 2 8 0.000024699 -0.000007589 -0.000011348 3 1 -0.000037809 -0.000000723 -0.000001189 4 8 -0.000150556 -0.000010274 0.000102421 5 7 -0.000037501 -0.000009357 -0.000023177 6 1 -0.000014343 -0.000000114 0.000017999 7 1 -0.000021888 0.000000465 -0.000007506 ------------------------------------------------------------------- Cartesian Forces: Max 0.000237399 RMS 0.000069579 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000237( 1) 0.000028( 8) -0.000077( 15) 2 O 0.000025( 2) -0.000008( 9) -0.000011( 16) 3 H -0.000038( 3) -0.000001( 10) -0.000001( 17) 4 O -0.000151( 4) -0.000010( 11) 0.000102( 18) 5 N -0.000038( 5) -0.000009( 12) -0.000023( 19) 6 H -0.000014( 6) 0.000000( 13) 0.000018( 20) 7 H -0.000022( 7) 0.000000( 14) -0.000008( 21) ------------------------------------------------------------------------ Internal Forces: Max 0.000237399 RMS 0.000069579 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 --- -0.00535 0.01448 0.01912 0.02483 0.05112 Eigenvalues --- 0.09123 0.17652 0.25887 0.27918 0.47243 Eigenvalues --- 0.67424 0.99111 1.15675 1.23261 1.70683 Eigenvalue 1 out of range, new value = 0.005347 Eigenvector: 1 X1 0.00001 Y1 0.05005 Z1 0.00001 X2 0.00002 Y2 -0.02124 Z2 0.00002 X3 0.00004 Y3 -0.07040 Z3 -0.00001 X4 0.00007 Y4 -0.07757 Z4 0.00000 X5 0.00000 Y5 0.53276 Z5 0.00010 X6 -0.00011 Y6 -0.55021 Z6 -0.00029 X7 -0.00021 Y7 -0.63207 Z7 -0.00006 Angle between quadratic step and forces= 71.15 degrees. Linear search not attempted -- first point. TrRot= 0.000051 -0.000029 -0.000040 0.000018 0.000000 0.000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.19767 0.00024 0.00000 0.00025 0.00030 0.19797 Y1 -0.00005 0.00003 0.00000 0.00009 0.00007 0.00001 Z1 -0.14707 -0.00008 0.00000 -0.00010 -0.00014 -0.14722 X2 0.19162 0.00002 0.00000 -0.00002 0.00003 0.19165 Y2 -0.00021 -0.00001 0.00000 0.00001 -0.00001 -0.00022 Z2 2.43318 -0.00001 0.00000 -0.00010 -0.00014 2.43304 X3 1.96589 -0.00004 0.00000 -0.00021 -0.00016 1.96573 Y3 0.00017 0.00000 0.00000 -0.00006 -0.00002 0.00015 Z3 2.91052 0.00000 0.00000 0.00032 0.00028 2.91080 X4 2.11515 -0.00015 0.00000 0.00003 0.00008 2.11523 Y4 0.00064 -0.00001 0.00000 0.00002 0.00007 0.00071 Z4 -1.41287 0.00010 0.00000 0.00002 -0.00002 -1.41290 X5 -2.20521 -0.00004 0.00000 -0.00001 0.00005 -2.20517 Y5 -0.00047 -0.00001 0.00000 -0.00032 -0.00043 -0.00090 Z5 -1.05271 -0.00002 0.00000 0.00002 -0.00002 -1.05273 X6 -2.46159 -0.00001 0.00000 -0.00037 -0.00032 -2.46191 Y6 0.00030 0.00000 0.00000 0.00025 0.00013 0.00043 Z6 -2.93723 0.00002 0.00000 0.00010 0.00006 -2.93717 X7 -3.70799 -0.00002 0.00000 -0.00002 0.00003 -3.70796 Y7 -0.00032 0.00000 0.00000 0.00036 0.00020 -0.00012 Z7 0.11567 -0.00001 0.00000 0.00003 -0.00001 0.11567 Item Value Threshold Converged? Maximum Force 0.000237 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.000432 0.001800 YES RMS Displacement 0.000170 0.001200 YES Predicted change in Energy=-4.427720D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C1H3N1O2|PCUSER|14-Dec-2010|0||# B3L YP/6-31G* POP=FULL GFPRINT FREQ=RAMAN||Carbamic acid||0,1|C,0.10460145 49,-0.0000274773,-0.0778278537|O,0.1014004173,-0.0001129096,1.28758347 26|H,1.0403053733,0.0000893748,1.5401815198|O,1.1192904683,0.000339794 4,-0.7476612307|N,-1.1669487981,-0.0002466386,-0.557069955|H,-1.302617 5527,0.0001567171,-1.5543146111|H,-1.9621820478,-0.0001698369,0.061211 9645||Version=x86-Win32-G03RevB.04|State=1-A|HF=-245.1311562|RMSD=6.13 6e-009|RMSF=6.958e-005|Dipole=-0.9061605,0.000166,0.2708362|DipoleDeri v=2.0263101,0.0003669,0.0405095,0.0003551,0.450336,-0.0001273,0.130030 1,-0.0000976,1.7941967,-0.3965824,0.0000189,-0.0577817,0.0000232,-0.41 24438,0.0000393,-0.1246779,0.0000578,-1.3041267,0.2026693,-0.0000349,0 .0218241,-0.0000368,0.3527268,-0.0000023,0.0602535,0.0000142,0.356475, -1.1217544,-0.0001686,0.2383011,-0.0002096,-0.4226363,0.0001345,0.2379 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18,0.00000078,0.00275809,0.00000327,-0.00003394,0.02047333,0.00000580, -0.00000656,0.00761339,-0.07267848,-0.00000501,-0.17278204,-0.06252576 ,-0.00000891,-0.04540386,0.00059928,0.00000093,-0.00868554,0.02897957, 0.00000758,0.02675528,-0.03574826,-0.00018778,0.89544276,0.00614679,0. 00001872,-0.03797055,-0.00714855,-0.00000197,-0.00174706,0.00026544,-0 .00000039,-0.00206165,0.00156141,-0.00000171,0.00435702,-0.08284492,0. 00002246,-0.04773941,0.07094998,-0.00000896,-0.00401805,-0.00001442,-0 .00000356,0.00286272,-0.00000058,-0.00000125,0.00259760,-0.00000098,0. 00000460,-0.00367910,-0.00000166,0.00003409,0.00267797,0.00021220,-0.0 0002309,0.00574624,-0.00147898,0.00000334,-0.00933559,-0.00171874,0.00 000052,0.00244387,-0.00000092,0.00000060,-0.00046210,0.00314761,-0.000 00128,0.00040722,-0.05206915,0.00017729,-0.46624552,0.05904163,-0.0001 8533,0.48149990,-0.01913395,0.00000442,0.02709777,0.00276938,-0.000000 20,-0.00023288,0.00022393,-0.00000064,0.00008284,-0.00427163,-0.000001 47,-0.00466118,-0.31580111,0.00002847,0.18911306,0.01106984,-0.0000018 3,-0.00692145,0.32514355,-0.00001332,-0.00807661,0.00000066,0.00000080 ,-0.00066373,0.00000293,0.,-0.00112650,-0.00000003,-0.00000284,0.00705 532,-0.00000104,0.00005814,0.00468695,-0.00001902,-0.00001402,-0.00618 737,0.00000487,-0.00002876,0.00431194,-0.00576013,0.00000239,0.0179402 9,-0.00123781,-0.00000050,-0.00285532,0.00064969,0.00000033,-0.0000840 5,-0.00657700,-0.00000224,0.00057509,0.19128338,-0.00000238,-0.2290810 8,0.02612002,-0.00000922,-0.00830778,-0.20447815,0.00001163,0.22181285 ||-0.00023740,-0.00002759,0.00007720,-0.00002470,0.00000759,0.00001135 ,0.00003781,0.00000072,0.00000119,0.00015056,0.00001027,-0.00010242,0. 00003750,0.00000936,0.00002318,0.00001434,0.00000011,-0.00001800,0.000 02189,-0.00000047,0.00000751|||@ EVANS BOLDLY PUT 50 ATM. OF ETHYLENE IN A CELL WITH 25 ATM. OF OXYGEN. THE APPARATUS SUBSEQUENTLY BLEW UP, BUT LUCKILY NOT BEFORE HE OBTAINED THE SPECTRA SHOWN IN FIGURE 8. A.J.MERER AND R.S.MULLIKEN, CHEM.REV. 69, 645 (1969) Job cpu time: 0 days 0 hours 5 minutes 49.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Tue Dec 14 14:11:04 2010.