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= 2428. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision B.04, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 17-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # b3lyp/6-31g* pop=full gfprint freq=raman ------------------------------------------ 1/10=4,30=1,38=1121/1,3,6; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; ----------- Cyanic acid ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.1786 0.02102 -0.00005 O 1.1253 0.00467 -0.00005 N -1.34002 0.10722 -0.00006 H 1.44939 -0.914 0.00113 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 -0.178603 0.021016 -0.000053 2 8 0 1.125300 0.004669 -0.000052 3 7 0 -1.340024 0.107221 -0.000057 4 1 0 1.449390 -0.913996 0.001133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 O 1.304006 0.000000 3 N 1.164615 2.467456 0.000000 4 H 1.877395 0.974157 2.970474 0.000000 Stoichiometry CHNO Framework group C1[X(CHNO)] Deg. of freedom 6 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 0.179791 -0.004008 -0.000053 2 8 0 -1.119800 -0.111215 -0.000052 3 7 0 1.344156 0.020162 -0.000057 4 1 0 -1.529432 0.772631 0.001133 --------------------------------------------------------------------- Rotational constants (GHZ): 663.8338229 10.5115358 10.3476844 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 0.339755828852 -0.007573552524 -0.000100237490 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 0.339755828852 -0.007573552524 -0.000100237490 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 0.339755828852 -0.007573552524 -0.000100237490 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 0.339755828852 -0.007573552524 -0.000100237490 0.8000000000D+00 0.1000000000D+01 Atom O2 Shell 5 S 6 bf 16 - 16 -2.116116144088 -0.210165331966 -0.000098913170 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 -2.116116144088 -0.210165331966 -0.000098913170 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 -2.116116144088 -0.210165331966 -0.000098913170 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O2 Shell 8 D 1 bf 25 - 30 -2.116116144088 -0.210165331966 -0.000098913170 0.8000000000D+00 0.1000000000D+01 Atom N3 Shell 9 S 6 bf 31 - 31 2.540085846442 0.038100511500 -0.000106853232 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 Atom N3 Shell 10 SP 3 bf 32 - 35 2.540085846442 0.038100511500 -0.000106853232 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 Atom N3 Shell 11 SP 1 bf 36 - 39 2.540085846442 0.038100511500 -0.000106853232 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N3 Shell 12 D 1 bf 40 - 45 2.540085846442 0.038100511500 -0.000106853232 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 -2.890206745503 1.460060390375 0.002140702920 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 -2.890206745503 1.460060390375 0.002140702920 0.1612777588D+00 0.1000000000D+01 There are 47 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. 47 basis functions, 88 primitive gaussians, 47 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 57.8566243418 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 47 RedAO= T NBF= 47 NBsUse= 47 1.00D-06 NBFU= 47 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) 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) 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= 1177520. 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) = -168.630928234 A.U. after 13 cycles Convg = 0.3018D-08 -V/T = 2.0090 S**2 = 0.0000 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 47 NOA= 11 NOB= 11 NVA= 36 NVB= 36 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 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= 1067280. There are 15 degrees of freedom in the 1st order CPHF. 12 vectors were produced by pass 0. AX will form 12 AO Fock derivatives at one time. 12 vectors were produced by pass 1. 12 vectors were produced by pass 2. 12 vectors were produced by pass 3. 12 vectors were produced by pass 4. 10 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 1.16D-15 Conv= 1.00D-12. Inverted reduced A of dimension 73 with in-core refinement. Isotropic polarizability for W= 0.000000 16.05 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.26400 -14.33961 -10.29123 -1.14362 -0.90619 Alpha occ. eigenvalues -- -0.67108 -0.50612 -0.46283 -0.37025 -0.33175 Alpha occ. eigenvalues -- -0.30819 Alpha virt. eigenvalues -- 0.00506 0.04953 0.07231 0.14791 0.43107 Alpha virt. eigenvalues -- 0.52346 0.53283 0.55921 0.66827 0.71269 Alpha virt. eigenvalues -- 0.77824 0.78465 0.87314 0.93872 0.99294 Alpha virt. eigenvalues -- 1.07501 1.30658 1.39073 1.41751 1.44567 Alpha virt. eigenvalues -- 1.52467 1.68582 1.79679 1.93567 1.99150 Alpha virt. eigenvalues -- 1.99952 2.04637 2.36630 2.45687 2.81716 Alpha virt. eigenvalues -- 2.85059 2.85729 3.12836 3.68568 4.27625 Alpha virt. eigenvalues -- 4.45538 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.26400 -14.33961 -10.29123 -1.14362 -0.90619 1 1 C 1S -0.00004 0.00002 0.99256 -0.08263 -0.14019 2 2S 0.00040 0.00016 0.04879 0.15589 0.27456 3 2PX -0.00040 -0.00065 -0.00173 -0.13247 0.24729 4 2PY -0.00007 0.00001 -0.00017 -0.00369 0.00368 5 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 6 3S -0.00041 -0.00224 -0.00433 0.04616 0.06520 7 3PX 0.00536 -0.00100 -0.00336 0.03555 -0.03899 8 3PY 0.00063 -0.00002 -0.00013 0.00472 0.00194 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00066 -0.00209 -0.00734 0.03017 0.00279 11 4YY -0.00007 0.00006 -0.01044 -0.01501 -0.01608 12 4ZZ -0.00008 0.00006 -0.01049 -0.01601 -0.01702 13 4XY 0.00000 -0.00009 0.00018 0.00087 0.00092 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 0.99265 0.00002 0.00003 -0.20511 0.03315 17 2S 0.02545 0.00005 0.00077 0.45722 -0.07826 18 2PX 0.00066 0.00027 -0.00038 0.08713 0.03163 19 2PY 0.00095 0.00004 -0.00001 0.09422 -0.02886 20 2PZ 0.00000 0.00000 0.00000 0.00011 -0.00004 21 3S 0.01532 -0.00004 -0.00478 0.43708 -0.08594 22 3PX 0.00169 0.00058 -0.00310 0.03709 0.02744 23 3PY -0.00009 -0.00002 -0.00047 0.04653 -0.01114 24 3PZ 0.00000 0.00000 0.00000 0.00006 -0.00002 25 4XX -0.00806 0.00069 -0.00119 0.00776 0.00911 26 4YY -0.00839 -0.00003 0.00058 0.01242 -0.00612 27 4ZZ -0.00835 -0.00002 0.00070 -0.01125 -0.00116 28 4XY 0.00005 0.00010 -0.00016 -0.00426 0.00329 29 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00004 -0.00001 31 3 N 1S 0.00012 0.99282 -0.00072 -0.01027 -0.18220 32 2S 0.00048 0.03464 -0.00075 0.02058 0.36888 33 2PX -0.00029 -0.00252 0.00034 -0.01133 -0.20567 34 2PY 0.00002 -0.00004 -0.00001 0.00004 -0.00410 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00475 0.00529 0.00348 -0.01295 0.36111 37 3PX 0.00120 -0.00081 -0.00026 -0.00079 -0.06676 38 3PY -0.00021 -0.00001 0.00001 -0.00153 -0.00174 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00048 -0.00679 -0.00025 -0.00028 0.01360 41 4YY 0.00021 -0.00829 -0.00028 0.00081 -0.01711 42 4ZZ 0.00021 -0.00829 -0.00028 0.00078 -0.01772 43 4XY 0.00005 0.00003 0.00002 0.00002 0.00081 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S 0.00036 0.00002 0.00020 0.11785 -0.03643 47 2S -0.00077 0.00012 0.00004 -0.00508 -0.00788 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.67108 -0.50612 -0.46283 -0.37025 -0.33175 1 1 C 1S -0.07851 -0.05297 0.00000 0.08316 0.00300 2 2S 0.17241 0.11361 -0.00001 -0.18772 -0.01368 3 2PX -0.25117 -0.12720 0.00002 -0.20724 0.01666 4 2PY -0.07480 0.19390 -0.00039 0.01988 0.38510 5 2PZ -0.00008 0.00026 0.30088 0.00005 0.00050 6 3S 0.11276 0.09226 0.00000 -0.14829 0.01693 7 3PX -0.00846 -0.02415 0.00002 0.02312 -0.02529 8 3PY -0.00849 0.10172 -0.00018 0.01587 0.20926 9 3PZ -0.00001 0.00013 0.14180 0.00003 0.00027 10 4XX 0.01088 -0.00018 0.00000 0.03260 -0.00163 11 4YY -0.00977 -0.00578 0.00000 0.00099 0.00220 12 4ZZ -0.01105 -0.00672 0.00000 0.00150 0.00028 13 4XY 0.01422 -0.01462 0.00002 0.00240 0.03125 14 4XZ 0.00002 -0.00002 -0.01714 0.00000 0.00004 15 4YZ 0.00000 0.00000 -0.00068 0.00000 0.00000 16 2 O 1S 0.02151 0.08129 0.00000 -0.00760 -0.02918 17 2S -0.05119 -0.18177 0.00000 0.01871 0.06131 18 2PX 0.43710 0.24644 0.00006 0.10355 -0.06727 19 2PY -0.25652 0.45736 -0.00068 0.03024 -0.20951 20 2PZ -0.00038 0.00056 0.53287 0.00002 -0.00026 21 3S -0.06170 -0.31757 0.00000 0.05609 0.13910 22 3PX 0.20722 0.16029 0.00004 0.06045 -0.05769 23 3PY -0.13034 0.27315 -0.00045 0.02245 -0.15535 24 3PZ -0.00019 0.00033 0.35142 0.00001 -0.00019 25 4XX 0.01906 0.00366 0.00000 -0.00996 -0.00382 26 4YY -0.03075 0.02702 -0.00005 0.00088 -0.01496 27 4ZZ 0.00078 -0.00603 0.00005 -0.00075 0.00180 28 4XY 0.01764 0.02948 -0.00003 0.00478 0.00714 29 4XZ 0.00002 0.00004 0.02199 0.00001 0.00001 30 4YZ -0.00005 0.00005 0.02355 0.00000 -0.00003 31 3 N 1S 0.04389 0.02613 0.00000 -0.12713 0.00323 32 2S -0.09295 -0.05771 0.00000 0.26638 -0.00804 33 2PX 0.02473 -0.01595 0.00000 0.48430 -0.02671 34 2PY -0.01667 0.08744 -0.00020 0.03389 0.44991 35 2PZ -0.00002 0.00011 0.15738 0.00004 0.00058 36 3S -0.10354 -0.06632 -0.00002 0.49627 -0.00465 37 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0.00001 -0.00001 -0.00004 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00023 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00007 -0.00001 31 3 N 1S 0.00001 0.00001 0.00000 0.00000 0.00000 32 2S -0.00094 -0.00094 0.00001 0.00000 0.00000 33 2PX -0.00100 -0.00113 -0.00002 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00621 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00769 0.00001 36 3S -0.00225 -0.00217 0.00001 0.00000 0.00000 37 3PX -0.00134 -0.00157 0.00000 0.00000 0.00000 38 3PY -0.00001 0.00000 0.00343 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00457 0.00000 40 4XX -0.00014 -0.00016 0.00000 0.00000 0.00000 41 4YY 0.00006 0.00002 0.00000 0.00000 0.00000 42 4ZZ 0.00002 0.00007 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00068 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00076 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S 0.00001 0.00001 0.00045 0.00000 0.00000 47 2S 0.00013 0.00017 0.00051 0.00000 0.00000 16 17 18 19 20 16 2 O 1S 2.07303 17 2S -0.04156 0.51118 18 2PX 0.00000 0.00000 0.55126 19 2PY 0.00000 0.00000 0.00000 0.65900 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.82686 21 3S -0.03644 0.42369 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.14476 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.19689 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.29194 25 4XX -0.00056 0.00062 0.00000 0.00000 0.00000 26 4YY -0.00061 0.00186 0.00000 0.00000 0.00000 27 4ZZ -0.00044 -0.00450 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 33 2PX 0.00000 -0.00001 -0.00007 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 36 3S 0.00000 -0.00025 0.00001 0.00000 0.00000 37 3PX 0.00005 -0.00129 -0.00237 -0.00004 0.00000 38 3PY 0.00000 -0.00007 0.00010 -0.00070 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00120 40 4XX 0.00000 0.00000 -0.00001 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S -0.00117 0.01987 0.01410 0.07285 0.00000 47 2S 0.00080 -0.01064 0.00265 0.01867 0.00000 21 22 23 24 25 21 3S 0.65167 22 3PX 0.00000 0.15552 23 3PY 0.00000 0.00000 0.23705 24 3PZ 0.00000 0.00000 0.00000 0.41341 25 4XX -0.00131 0.00000 0.00000 0.00000 0.00140 26 4YY -0.00405 0.00000 0.00000 0.00000 -0.00022 27 4ZZ -0.00402 0.00000 0.00000 0.00000 -0.00003 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 N 1S -0.00001 0.00000 0.00000 0.00000 0.00000 32 2S 0.00036 -0.00009 0.00000 0.00000 0.00000 33 2PX -0.00140 -0.00309 -0.00006 0.00000 0.00007 34 2PY -0.00007 0.00009 -0.00061 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 -0.00111 0.00000 36 3S 0.00267 0.00242 0.00004 0.00000 -0.00040 37 3PX -0.00813 -0.00706 -0.00018 0.00000 0.00090 38 3PY -0.00058 0.00050 -0.00483 0.00000 0.00002 39 3PZ 0.00000 0.00000 0.00000 -0.00898 0.00000 40 4XX -0.00036 -0.00036 -0.00001 0.00000 0.00002 41 4YY 0.00002 0.00004 0.00000 0.00000 0.00000 42 4ZZ 0.00002 0.00004 0.00000 0.00000 0.00000 43 4XY -0.00001 0.00002 -0.00006 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.00010 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S 0.01552 0.01086 0.08695 0.00000 -0.00135 47 2S -0.03950 0.00220 0.03692 0.00000 -0.00087 26 27 28 29 30 26 4YY 0.00433 27 4ZZ -0.00018 0.00048 28 4XY 0.00000 0.00000 0.00257 29 4XZ 0.00000 0.00000 0.00000 0.00097 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00155 31 3 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00000 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00001 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00002 -0.00001 0.00000 0.00000 0.00000 37 3PX -0.00005 0.00001 -0.00001 0.00000 0.00000 38 3PY 0.00001 0.00000 0.00014 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00009 -0.00001 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S 0.01280 -0.00074 0.00112 0.00000 0.00000 47 2S 0.00524 -0.00041 0.00005 0.00000 0.00000 31 32 33 34 35 31 3 N 1S 2.07557 32 2S -0.03222 0.44138 33 2PX 0.00000 0.00000 0.55713 34 2PY 0.00000 0.00000 0.00000 0.42302 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.46432 36 3S -0.04461 0.43243 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.14194 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.12705 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.14586 40 4XX -0.00028 -0.01112 0.00000 0.00000 0.00000 41 4YY -0.00053 -0.00790 0.00000 0.00000 0.00000 42 4ZZ -0.00051 -0.00840 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00006 0.00024 -0.00023 0.00000 36 37 38 39 40 36 3S 0.78412 37 3PX 0.00000 0.13743 38 3PY 0.00000 0.00000 0.14293 39 3PZ 0.00000 0.00000 0.00000 0.17223 40 4XX -0.02684 0.00000 0.00000 0.00000 0.00537 41 4YY -0.00707 0.00000 0.00000 0.00000 -0.00021 42 4ZZ -0.00775 0.00000 0.00000 0.00000 -0.00019 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S -0.00004 0.00004 -0.00020 0.00000 0.00000 47 2S -0.00080 0.00099 -0.00135 0.00000 0.00004 41 42 43 44 45 41 4YY 0.00077 42 4ZZ 0.00026 0.00081 43 4XY 0.00000 0.00000 0.00241 44 4XZ 0.00000 0.00000 0.00000 0.00245 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 -0.00003 0.00000 0.00000 46 47 46 4 H 1S 0.18638 47 2S 0.04902 0.04120 Gross orbital populations: 1 1 1 C 1S 1.99164 2 2S 0.71731 3 2PX 0.74270 4 2PY 0.63599 5 2PZ 0.61841 6 3S 0.20225 7 3PX -0.06910 8 3PY 0.33824 9 3PZ 0.32070 10 4XX 0.02870 11 4YY -0.02839 12 4ZZ -0.03059 13 4XY 0.02373 14 4XZ 0.03125 15 4YZ 0.00007 16 2 O 1S 1.99214 17 2S 0.90639 18 2PX 0.84711 19 2PY 0.95751 20 2PZ 1.13500 21 3S 0.95754 22 3PX 0.44080 23 3PY 0.55821 24 3PZ 0.71473 25 4XX 0.01006 26 4YY 0.01738 27 4ZZ -0.01121 28 4XY 0.00951 29 4XZ 0.00519 30 4YZ 0.00171 31 3 N 1S 1.99286 32 2S 0.85163 33 2PX 0.89472 34 2PY 0.65496 35 2PZ 0.71127 36 3S 1.05325 37 3PX 0.39694 38 3PY 0.40626 39 3PZ 0.44769 40 4XX -0.00770 41 4YY -0.01827 42 4ZZ -0.01938 43 4XY 0.01431 44 4XZ 0.01397 45 4YZ 0.00000 46 4 H 1S 0.45576 47 2S 0.08673 Condensed to atoms (all electrons): 1 2 3 4 1 C 4.420326 0.310133 0.820142 -0.027678 2 O 0.310133 8.021966 -0.035966 0.245931 3 N 0.820142 -0.035966 6.609737 -0.001389 4 H -0.027678 0.245931 -0.001389 0.325625 Mulliken atomic charges: 1 1 C 0.477078 2 O -0.542064 3 N -0.392524 4 H 0.457510 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.477078 2 O -0.084554 3 N -0.392524 4 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.468371 2 O -0.497873 3 N -0.329280 4 H 0.358782 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.468371 2 O -0.139091 3 N -0.329280 4 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 129.2381 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.5432 Y= 1.6299 Z= 0.0023 Tot= 3.9001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.1747 YY= -14.7491 ZZ= -16.4508 XY= -3.0134 XZ= -0.0038 YZ= 0.0025 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7165 YY= 1.7091 ZZ= 0.0074 XY= -3.0134 XZ= -0.0038 YZ= 0.0025 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -17.5020 YYY= 1.5231 ZZZ= 0.0013 XYY= -4.2802 XXY= 4.5192 XXZ= 0.0070 XZZ= -2.1073 YZZ= 0.1985 YYZ= 0.0018 XYZ= -0.0032 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -124.8883 YYYY= -13.7772 ZZZZ= -13.4655 XXXY= -8.3509 XXXZ= -0.0071 YYYX= -2.9464 YYYZ= 0.0007 ZZZX= 0.0023 ZZZY= -0.0007 XXYY= -19.9735 XXZZ= -23.4095 YYZZ= -4.7033 XXYZ= 0.0051 YYXZ= -0.0015 ZZXY= -0.4855 N-N= 5.785662434180D+01 E-N=-5.105843369170D+02 KE= 1.671254572321D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.26400 29.02511 2 (A)--O -14.33961 21.96383 3 (A)--O -10.29123 15.87616 4 (A)--O -1.14362 2.64250 5 (A)--O -0.90619 2.31246 6 (A)--O -0.67108 2.05920 7 (A)--O -0.50612 2.18735 8 (A)--O -0.46283 1.91293 9 (A)--O -0.37025 2.07571 10 (A)--O -0.33175 1.64433 11 (A)--O -0.30819 1.86314 12 (A)--V 0.00506 1.39234 13 (A)--V 0.04953 1.93905 14 (A)--V 0.07231 2.01470 15 (A)--V 0.14791 2.34211 16 (A)--V 0.43107 1.45022 17 (A)--V 0.52346 1.92732 18 (A)--V 0.53283 2.06091 19 (A)--V 0.55921 2.24274 20 (A)--V 0.66827 1.73287 21 (A)--V 0.71269 2.73203 22 (A)--V 0.77824 2.78211 23 (A)--V 0.78465 2.72997 24 (A)--V 0.87314 2.91647 25 (A)--V 0.93872 3.24501 26 (A)--V 0.99294 4.09574 27 (A)--V 1.07501 3.31041 28 (A)--V 1.30658 2.45030 29 (A)--V 1.39073 2.71695 30 (A)--V 1.41751 2.64571 31 (A)--V 1.44567 2.56760 32 (A)--V 1.52467 2.66417 33 (A)--V 1.68582 2.80220 34 (A)--V 1.79679 3.12628 35 (A)--V 1.93567 3.09680 36 (A)--V 1.99150 3.13938 37 (A)--V 1.99952 3.33630 38 (A)--V 2.04637 3.35889 39 (A)--V 2.36630 3.80390 40 (A)--V 2.45687 4.23438 41 (A)--V 2.81716 5.14239 42 (A)--V 2.85059 4.25489 43 (A)--V 2.85729 4.23787 44 (A)--V 3.12836 6.33137 45 (A)--V 3.68568 9.98963 46 (A)--V 4.27625 10.82045 47 (A)--V 4.45538 10.92761 Total kinetic energy from orbitals= 1.671254572321D+02 Exact polarizability: 27.490 -1.035 11.286 -0.002 0.003 9.370 Approx polarizability: 52.370 -0.406 15.326 -0.002 0.004 12.262 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000229353 0.000109595 0.000006861 2 8 0.000317944 -0.000049450 -0.000002898 3 7 -0.000026607 -0.000069091 -0.000003649 4 1 -0.000061985 0.000008946 -0.000000315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000317944 RMS 0.000121662 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000229( 1) 0.000110( 5) 0.000007( 9) 2 O 0.000318( 2) -0.000049( 6) -0.000003( 10) 3 N -0.000027( 3) -0.000069( 7) -0.000004( 11) 4 H -0.000062( 4) 0.000009( 8) 0.000000( 12) ------------------------------------------------------------------------ Internal Forces: Max 0.000317944 RMS 0.000121662 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. 47 basis functions, 88 primitive gaussians, 47 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 57.8566243418 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 47 RedAO= T NBF= 47 NBsUse= 47 1.00D-06 NBFU= 47 The nuclear repulsion energy is now 57.8566243418 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= 1177489. SCF Done: E(RB+HF-LYP) = -168.633611621 A.U. after 9 cycles Convg = 0.1757D-08 -V/T = 2.0090 S**2 = 0.0000 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 47 NOA= 11 NOB= 11 NVA= 36 NVB= 36 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 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= 1067016. 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= 5.05D-16 Conv= 1.00D-12. Inverted reduced A of dimension 28 with in-core refinement. Isotropic polarizability for W= 0.000000 16.05 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.26282 -14.34080 -10.29295 -1.14251 -0.90773 Alpha occ. eigenvalues -- -0.66972 -0.50484 -0.46216 -0.37297 -0.33305 Alpha occ. eigenvalues -- -0.30917 Alpha virt. eigenvalues -- 0.00805 0.04834 0.07099 0.14845 0.42971 Alpha virt. eigenvalues -- 0.52255 0.53160 0.55920 0.66448 0.71544 Alpha virt. eigenvalues -- 0.77625 0.78295 0.87454 0.93987 0.99260 Alpha virt. eigenvalues -- 1.07658 1.30583 1.39041 1.41730 1.44498 Alpha virt. eigenvalues -- 1.52361 1.68612 1.79662 1.93428 1.99035 Alpha virt. eigenvalues -- 1.99900 2.04581 2.36768 2.45636 2.81628 Alpha virt. eigenvalues -- 2.84971 2.85640 3.12745 3.68531 4.27621 Alpha virt. eigenvalues -- 4.45447 Condensed to atoms (all electrons): 1 2 3 4 1 C 4.407244 0.312031 0.826770 -0.026614 2 O 0.312031 8.016595 -0.036555 0.245925 3 N 0.826770 -0.036555 6.614549 -0.001291 4 H -0.026614 0.245925 -0.001291 0.321081 Mulliken atomic charges: 1 1 C 0.480569 2 O -0.537995 3 N -0.403473 4 H 0.460900 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.480569 2 O -0.077096 3 N -0.403473 4 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.480437 2 O -0.498434 3 N -0.346875 4 H 0.364873 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.480437 2 O -0.133561 3 N -0.346875 4 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 129.2776 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6753 Y= 1.6348 Z= 0.0024 Tot= 4.0225 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.2330 YY= -14.7419 ZZ= -16.4527 XY= -3.0264 XZ= -0.0039 YZ= 0.0025 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7571 YY= 1.7340 ZZ= 0.0231 XY= -3.0264 XZ= -0.0039 YZ= 0.0025 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -17.9936 YYY= 1.5343 ZZZ= 0.0013 XYY= -4.3480 XXY= 4.5367 XXZ= 0.0070 XZZ= -2.1605 YZZ= 0.1991 YYZ= 0.0019 XYZ= -0.0032 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -125.2147 YYYY= -13.7569 ZZZZ= -13.4674 XXXY= -8.3983 XXXZ= -0.0072 YYYX= -2.9733 YYYZ= 0.0007 ZZZX= 0.0023 ZZZY= -0.0007 XXYY= -19.9818 XXZZ= -23.4462 YYZZ= -4.7012 XXYZ= 0.0051 YYXZ= -0.0015 ZZXY= -0.4892 N-N= 5.785662434180D+01 E-N=-5.105780784234D+02 KE= 1.671213600576D+02 Exact polarizability: 27.529 -1.008 11.256 -0.002 0.003 9.359 Approx polarizability: 52.427 -0.352 15.277 -0.002 0.004 12.241 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001893547 -0.000149811 0.000007006 2 8 0.001908249 0.000038777 -0.000003070 3 7 0.000669400 0.000049983 -0.000003697 4 1 -0.000684102 0.000061051 -0.000000239 ------------------------------------------------------------------- Cartesian Forces: Max 0.001908249 RMS 0.000825291 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. 47 basis functions, 88 primitive gaussians, 47 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 57.8566243418 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 47 RedAO= T NBF= 47 NBsUse= 47 1.00D-06 NBFU= 47 The nuclear repulsion energy is now 57.8566243418 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= 1177489. SCF Done: E(RB+HF-LYP) = -168.628343024 A.U. after 9 cycles Convg = 0.1792D-08 -V/T = 2.0090 S**2 = 0.0000 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 47 NOA= 11 NOB= 11 NVA= 36 NVB= 36 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 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= 1067016. 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= 4.94D-16 Conv= 1.00D-12. Inverted reduced A of dimension 28 with in-core refinement. Isotropic polarizability for W= 0.000000 16.05 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.26521 -14.33843 -10.28952 -1.14475 -0.90465 Alpha occ. eigenvalues -- -0.67246 -0.50742 -0.46354 -0.36755 -0.33046 Alpha occ. eigenvalues -- -0.30719 Alpha virt. eigenvalues -- 0.00200 0.05073 0.07363 0.14740 0.43237 Alpha virt. eigenvalues -- 0.52437 0.53405 0.55923 0.67208 0.70993 Alpha virt. eigenvalues -- 0.78017 0.78625 0.87180 0.93762 0.99332 Alpha virt. eigenvalues -- 1.07345 1.30733 1.39105 1.41770 1.44633 Alpha virt. eigenvalues -- 1.52573 1.68551 1.79696 1.93706 1.99265 Alpha virt. eigenvalues -- 2.00004 2.04692 2.36491 2.45737 2.81802 Alpha virt. eigenvalues -- 2.85147 2.85818 3.12928 3.68603 4.27629 Alpha virt. eigenvalues -- 4.45629 Condensed to atoms (all electrons): 1 2 3 4 1 C 4.433695 0.308227 0.813299 -0.028771 2 O 0.308227 8.027319 -0.035375 0.245900 3 N 0.813299 -0.035375 6.605143 -0.001492 4 H -0.028771 0.245900 -0.001492 0.330268 Mulliken atomic charges: 1 1 C 0.473550 2 O -0.546070 3 N -0.381575 4 H 0.454095 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.473550 2 O -0.091975 3 N -0.381575 4 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.456278 2 O -0.497157 3 N -0.311708 4 H 0.352587 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.456278 2 O -0.144569 3 N -0.311708 4 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 129.1994 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.4112 Y= 1.6249 Z= 0.0023 Tot= 3.7785 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.1169 YY= -14.7565 ZZ= -16.4490 XY= -3.0001 XZ= -0.0038 YZ= 0.0025 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6761 YY= 1.6843 ZZ= -0.0082 XY= -3.0001 XZ= -0.0038 YZ= 0.0025 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -17.0110 YYY= 1.5116 ZZZ= 0.0013 XYY= -4.2123 XXY= 4.5012 XXZ= 0.0069 XZZ= -2.0544 YZZ= 0.1979 YYZ= 0.0018 XYZ= -0.0032 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -124.5668 YYYY= -13.7982 ZZZZ= -13.4639 XXXY= -8.3023 XXXZ= -0.0071 YYYX= -2.9188 YYYZ= 0.0006 ZZZX= 0.0023 ZZZY= -0.0007 XXYY= -19.9661 XXZZ= -23.3733 YYZZ= -4.7055 XXYZ= 0.0050 YYXZ= -0.0015 ZZXY= -0.4816 N-N= 5.785662434180D+01 E-N=-5.105904534577D+02 KE= 1.671295248960D+02 Exact polarizability: 27.456 -1.063 11.318 -0.002 0.003 9.381 Approx polarizability: 52.320 -0.461 15.376 -0.002 0.004 12.284 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002328300 -0.000023424 0.000006719 2 8 -0.002549928 -0.000017369 -0.000002748 3 7 -0.000569646 0.000091095 -0.000003604 4 1 0.000791274 -0.000050303 -0.000000368 ------------------------------------------------------------------- Cartesian Forces: Max 0.002549928 RMS 0.001036238 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. 47 basis functions, 88 primitive gaussians, 47 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 57.8566243418 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 47 RedAO= T NBF= 47 NBsUse= 47 1.00D-06 NBFU= 47 The nuclear repulsion energy is now 57.8566243418 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= 1177489. SCF Done: E(RB+HF-LYP) = -168.629736595 A.U. after 8 cycles Convg = 0.9627D-08 -V/T = 2.0090 S**2 = 0.0000 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 47 NOA= 11 NOB= 11 NVA= 36 NVB= 36 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 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= 1067016. 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= 4.60D-16 Conv= 1.00D-12. Inverted reduced A of dimension 28 with in-core refinement. Isotropic polarizability for W= 0.000000 16.07 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.26431 -14.33977 -10.29138 -1.14399 -0.90634 Alpha occ. eigenvalues -- -0.67152 -0.50603 -0.46294 -0.37045 -0.33184 Alpha occ. eigenvalues -- -0.30832 Alpha virt. eigenvalues -- 0.00275 0.04895 0.07217 0.14754 0.43090 Alpha virt. eigenvalues -- 0.52336 0.53370 0.55843 0.66816 0.71198 Alpha virt. eigenvalues -- 0.77813 0.78409 0.87265 0.93874 0.99272 Alpha virt. eigenvalues -- 1.07534 1.30655 1.39063 1.41751 1.44559 Alpha virt. eigenvalues -- 1.52451 1.68583 1.79668 1.93551 1.99135 Alpha virt. eigenvalues -- 1.99939 2.04632 2.36608 2.45679 2.81709 Alpha virt. eigenvalues -- 2.85046 2.85718 3.12827 3.68560 4.27612 Alpha virt. eigenvalues -- 4.45522 Condensed to atoms (all electrons): 1 2 3 4 1 C 4.421597 0.308931 0.820032 -0.027561 2 O 0.308931 8.020379 -0.035872 0.245051 3 N 0.820032 -0.035872 6.609689 -0.001293 4 H -0.027561 0.245051 -0.001293 0.329761 Mulliken atomic charges: 1 1 C 0.477002 2 O -0.538489 3 N -0.392555 4 H 0.454042 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.477002 2 O -0.084448 3 N -0.392555 4 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.467822 2 O -0.492729 3 N -0.329022 4 H 0.353929 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.467822 2 O -0.138800 3 N -0.329022 4 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 129.2507 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.5381 Y= 1.5757 Z= 0.0023 Tot= 3.8731 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.1839 YY= -14.7568 ZZ= -16.4507 XY= -3.0139 XZ= -0.0038 YZ= 0.0025 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7201 YY= 1.7070 ZZ= 0.0131 XY= -3.0139 XZ= -0.0038 YZ= 0.0025 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -17.4722 YYY= 1.4588 ZZZ= 0.0013 XYY= -4.2677 XXY= 4.4257 XXZ= 0.0069 XZZ= -2.1064 YZZ= 0.1806 YYZ= 0.0018 XYZ= -0.0032 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -124.9410 YYYY= -13.7981 ZZZZ= -13.4659 XXXY= -8.3572 XXXZ= -0.0071 YYYX= -2.9361 YYYZ= 0.0006 ZZZX= 0.0023 ZZZY= -0.0007 XXYY= -19.9999 XXZZ= -23.4115 YYZZ= -4.7057 XXYZ= 0.0050 YYXZ= -0.0015 ZZXY= -0.4872 N-N= 5.785662434180D+01 E-N=-5.105788919635D+02 KE= 1.671263147058D+02 Exact polarizability: 27.519 -1.066 11.309 -0.002 0.003 9.370 Approx polarizability: 52.419 -0.471 15.361 -0.002 0.004 12.261 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000226627 -0.000265245 0.000007097 2 8 -0.000450307 0.000093434 -0.000003438 3 7 0.000040716 0.000688407 -0.000003663 4 1 0.000182964 -0.000516596 0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000688407 RMS 0.000304029 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. 47 basis functions, 88 primitive gaussians, 47 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 57.8566243418 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 47 RedAO= T NBF= 47 NBsUse= 47 1.00D-06 NBFU= 47 The nuclear repulsion energy is now 57.8566243418 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= 1177489. SCF Done: E(RB+HF-LYP) = -168.632160178 A.U. after 8 cycles Convg = 0.9581D-08 -V/T = 2.0090 S**2 = 0.0000 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 47 NOA= 11 NOB= 11 NVA= 36 NVB= 36 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 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= 1067016. 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= 4.73D-16 Conv= 1.00D-12. Inverted reduced A of dimension 28 with in-core refinement. Isotropic polarizability for W= 0.000000 16.03 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.26370 -14.33946 -10.29110 -1.14326 -0.90604 Alpha occ. eigenvalues -- -0.67065 -0.50621 -0.46273 -0.37007 -0.33166 Alpha occ. eigenvalues -- -0.30806 Alpha virt. eigenvalues -- 0.00734 0.05012 0.07245 0.14830 0.43122 Alpha virt. eigenvalues -- 0.52356 0.53187 0.56007 0.66838 0.71338 Alpha virt. eigenvalues -- 0.77834 0.78521 0.87365 0.93870 0.99315 Alpha virt. eigenvalues -- 1.07468 1.30663 1.39083 1.41749 1.44574 Alpha virt. eigenvalues -- 1.52483 1.68581 1.79690 1.93584 1.99164 Alpha virt. eigenvalues -- 1.99965 2.04641 2.36651 2.45696 2.81721 Alpha virt. eigenvalues -- 2.85072 2.85740 3.12845 3.68577 4.27638 Alpha virt. eigenvalues -- 4.45554 Condensed to atoms (all electrons): 1 2 3 4 1 C 4.419264 0.311312 0.820088 -0.027791 2 O 0.311312 8.023590 -0.036060 0.246766 3 N 0.820088 -0.036060 6.609928 -0.001484 4 H -0.027791 0.246766 -0.001484 0.321556 Mulliken atomic charges: 1 1 C 0.477127 2 O -0.545608 3 N -0.392472 4 H 0.460953 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.477127 2 O -0.084655 3 N -0.392472 4 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.468945 2 O -0.502998 3 N -0.329525 4 H 0.363577 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.468945 2 O -0.139420 3 N -0.329525 4 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 129.2259 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.5481 Y= 1.6841 Z= 0.0024 Tot= 3.9275 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.1655 YY= -14.7416 ZZ= -16.4509 XY= -3.0127 XZ= -0.0039 YZ= 0.0025 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7128 YY= 1.7111 ZZ= 0.0018 XY= -3.0127 XZ= -0.0039 YZ= 0.0025 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -17.5310 YYY= 1.5870 ZZZ= 0.0013 XYY= -4.2925 XXY= 4.6124 XXZ= 0.0070 XZZ= -2.1082 YZZ= 0.2164 YYZ= 0.0019 XYZ= -0.0032 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -124.8363 YYYY= -13.7571 ZZZZ= -13.4652 XXXY= -8.3439 XXXZ= -0.0072 YYYX= -2.9562 YYYZ= 0.0007 ZZZX= 0.0022 ZZZY= -0.0007 XXYY= -19.9476 XXZZ= -23.4077 YYZZ= -4.7010 XXYZ= 0.0051 YYXZ= -0.0015 ZZXY= -0.4837 N-N= 5.785662434180D+01 E-N=-5.105896901123D+02 KE= 1.671245873438D+02 Exact polarizability: 27.464 -1.004 11.264 -0.002 0.003 9.370 Approx polarizability: 52.323 -0.342 15.292 -0.002 0.004 12.263 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000250554 0.000092165 0.000006626 2 8 -0.000194603 -0.000072017 -0.000002368 3 7 0.000005054 -0.000546481 -0.000003636 4 1 -0.000061005 0.000526333 -0.000000623 ------------------------------------------------------------------- Cartesian Forces: Max 0.000546481 RMS 0.000240452 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. 47 basis functions, 88 primitive gaussians, 47 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 57.8566243418 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 47 RedAO= T NBF= 47 NBsUse= 47 1.00D-06 NBFU= 47 The nuclear repulsion energy is now 57.8566243418 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= 1177489. SCF Done: E(RB+HF-LYP) = -168.630943225 A.U. after 8 cycles Convg = 0.5088D-08 -V/T = 2.0090 S**2 = 0.0000 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 47 NOA= 11 NOB= 11 NVA= 36 NVB= 36 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 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= 1067016. 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= 4.88D-16 Conv= 1.00D-12. Inverted reduced A of dimension 28 with in-core refinement. Isotropic polarizability for W= 0.000000 16.05 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.26400 -14.33961 -10.29124 -1.14362 -0.90619 Alpha occ. eigenvalues -- -0.67108 -0.50612 -0.46283 -0.37026 -0.33176 Alpha occ. eigenvalues -- -0.30819 Alpha virt. eigenvalues -- 0.00506 0.04953 0.07231 0.14791 0.43106 Alpha virt. eigenvalues -- 0.52337 0.53286 0.55927 0.66827 0.71269 Alpha virt. eigenvalues -- 0.77824 0.78465 0.87314 0.93873 0.99294 Alpha virt. eigenvalues -- 1.07501 1.30659 1.39073 1.41751 1.44567 Alpha virt. eigenvalues -- 1.52467 1.68582 1.79679 1.93567 1.99149 Alpha virt. eigenvalues -- 1.99952 2.04637 2.36630 2.45687 2.81715 Alpha virt. eigenvalues -- 2.85059 2.85729 3.12836 3.68568 4.27625 Alpha virt. eigenvalues -- 4.45538 Condensed to atoms (all electrons): 1 2 3 4 1 C 4.420457 0.310111 0.820045 -0.027678 2 O 0.310111 8.021985 -0.035969 0.245930 3 N 0.820045 -0.035969 6.609828 -0.001389 4 H -0.027678 0.245930 -0.001389 0.325630 Mulliken atomic charges: 1 1 C 0.477064 2 O -0.542057 3 N -0.392514 4 H 0.457507 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.477064 2 O -0.084550 3 N -0.392514 4 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.468379 2 O -0.497879 3 N -0.329274 4 H 0.358774 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.468379 2 O -0.139105 3 N -0.329274 4 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 129.2382 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.5432 Y= 1.6299 Z= -0.0427 Tot= 3.9003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.1747 YY= -14.7491 ZZ= -16.4508 XY= -3.0134 XZ= -0.0193 YZ= 0.0027 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7165 YY= 1.7091 ZZ= 0.0074 XY= -3.0134 XZ= -0.0193 YZ= 0.0027 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -17.5018 YYY= 1.5230 ZZZ= -0.0463 XYY= -4.2802 XXY= 4.5192 XXZ= -0.0591 XZZ= -2.1074 YZZ= 0.1985 YYZ= -0.0141 XYZ= -0.0050 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -124.8882 YYYY= -13.7773 ZZZZ= -13.4657 XXXY= -8.3508 XXXZ= -0.0640 YYYX= -2.9464 YYYZ= 0.0007 ZZZX= -0.0149 ZZZY= -0.0007 XXYY= -19.9736 XXZZ= -23.4096 YYZZ= -4.7033 XXYZ= 0.0057 YYXZ= -0.0071 ZZXY= -0.4855 N-N= 5.785662434180D+01 E-N=-5.105843012677D+02 KE= 1.671254480437D+02 Exact polarizability: 27.492 -1.035 11.286 -0.013 0.002 9.370 Approx polarizability: 52.371 -0.406 15.326 -0.048 0.005 12.262 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000237224 -0.000087112 -0.000358872 2 8 -0.000322861 0.000018433 0.000507783 3 7 0.000022890 0.000071375 0.000626153 4 1 0.000062747 -0.000002696 -0.000775063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000775063 RMS 0.000360258 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. 47 basis functions, 88 primitive gaussians, 47 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 57.8566243418 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 47 RedAO= T NBF= 47 NBsUse= 47 1.00D-06 NBFU= 47 The nuclear repulsion energy is now 57.8566243418 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= 1177489. SCF Done: E(RB+HF-LYP) = -168.630946704 A.U. after 8 cycles Convg = 0.5133D-08 -V/T = 2.0090 S**2 = 0.0000 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 47 NOA= 11 NOB= 11 NVA= 36 NVB= 36 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 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= 1067016. 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= 4.85D-16 Conv= 1.00D-12. Inverted reduced A of dimension 28 with in-core refinement. Isotropic polarizability for W= 0.000000 16.05 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.26400 -14.33961 -10.29124 -1.14362 -0.90619 Alpha occ. eigenvalues -- -0.67108 -0.50612 -0.46283 -0.37026 -0.33176 Alpha occ. eigenvalues -- -0.30819 Alpha virt. eigenvalues -- 0.00506 0.04953 0.07231 0.14791 0.43106 Alpha virt. eigenvalues -- 0.52337 0.53285 0.55927 0.66827 0.71269 Alpha virt. eigenvalues -- 0.77824 0.78465 0.87314 0.93873 0.99294 Alpha virt. eigenvalues -- 1.07501 1.30659 1.39073 1.41751 1.44567 Alpha virt. eigenvalues -- 1.52467 1.68582 1.79679 1.93567 1.99149 Alpha virt. eigenvalues -- 1.99952 2.04637 2.36630 2.45687 2.81715 Alpha virt. eigenvalues -- 2.85059 2.85729 3.12836 3.68568 4.27625 Alpha virt. eigenvalues -- 4.45538 Condensed to atoms (all electrons): 1 2 3 4 1 C 4.420458 0.310114 0.820043 -0.027678 2 O 0.310114 8.021988 -0.035970 0.245932 3 N 0.820043 -0.035970 6.609831 -0.001389 4 H -0.027678 0.245932 -0.001389 0.325619 Mulliken atomic charges: 1 1 C 0.477063 2 O -0.542065 3 N -0.392515 4 H 0.457516 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.477063 2 O -0.084549 3 N -0.392515 4 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.468380 2 O -0.497892 3 N -0.329275 4 H 0.358788 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.468380 2 O -0.139104 3 N -0.329275 4 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 129.2382 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.5432 Y= 1.6299 Z= 0.0473 Tot= 3.9004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.1746 YY= -14.7491 ZZ= -16.4509 XY= -3.0134 XZ= 0.0116 YZ= 0.0022 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7164 YY= 1.7091 ZZ= 0.0073 XY= -3.0134 XZ= 0.0116 YZ= 0.0022 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -17.5019 YYY= 1.5231 ZZZ= 0.0490 XYY= -4.2802 XXY= 4.5192 XXZ= 0.0730 XZZ= -2.1074 YZZ= 0.1985 YYZ= 0.0178 XYZ= -0.0014 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -124.8880 YYYY= -13.7772 ZZZZ= -13.4657 XXXY= -8.3510 XXXZ= 0.0498 YYYX= -2.9464 YYYZ= 0.0006 ZZZX= 0.0194 ZZZY= -0.0008 XXYY= -19.9735 XXZZ= -23.4096 YYZZ= -4.7033 XXYZ= 0.0045 YYXZ= 0.0042 ZZXY= -0.4855 N-N= 5.785662434180D+01 E-N=-5.105843147303D+02 KE= 1.671254456782D+02 Exact polarizability: 27.492 -1.035 11.286 0.009 0.003 9.370 Approx polarizability: 52.371 -0.406 15.326 0.044 0.003 12.262 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000236846 -0.000087590 0.000372595 2 8 -0.000322279 0.000019524 -0.000513587 3 7 0.000022982 0.000071403 -0.000633452 4 1 0.000062450 -0.000003337 0.000774445 ------------------------------------------------------------------- Cartesian Forces: Max 0.000774445 RMS 0.000362994 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= 4.9846593981D-05 Isotropic polarizability= 16.05 Bohr**3. 1 2 3 1 0.274922D+02 2 -0.103517D+01 0.112866D+02 3 -0.233209D-02 0.257037D-02 0.936979D+01 Max difference between analytic and numerical dipole moments: I= 1 Difference= 1.1509762943D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 4 D= 6.5562077017D-04 Max difference in off-diagonal hyperpolarizabilities= 3.8470857689D-03 YXX Final packed hyperpolarizability: K= 1 block: 1 1 0.193107D+02 K= 2 block: 1 2 1 0.146694D+02 2 -0.164449D+02 0.117996D+02 K= 3 block: 1 2 3 1 0.158936D-01 2 -0.150249D-01 0.162876D-01 3 -0.589034D+01 -0.105954D+00 -0.126212D-02 Full mass-weighted force constant matrix: Low frequencies --- -10.9560 -9.8467 0.0012 0.0012 0.0014 20.0308 Low frequencies --- 432.0026 487.4306 1103.5496 Diagonal vibrational polarizability: 5.8714391 0.2914566 0.3408317 Diagonal vibrational hyperpolarizability: -29.5944803 2.6907084 -0.0008678 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 -- 432.0024 487.4293 1103.5496 Red. masses -- 5.6519 10.7769 13.8718 Frc consts -- 0.6215 1.5086 9.9533 IR Inten -- 14.8108 3.0091 63.0878 Raman Activ -- 4.5357 2.6133 5.6582 Depolar (P) -- 0.6955 0.7500 0.1209 Depolar (U) -- 0.8204 0.8571 0.2158 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.55 0.00 0.00 0.00 0.80 -0.29 -0.08 0.00 2 8 0.05 -0.15 0.00 0.00 0.00 -0.25 0.71 0.08 0.00 3 7 0.00 -0.27 0.00 0.00 0.00 -0.37 -0.57 -0.01 0.00 4 1 -0.62 -0.46 0.00 0.00 0.00 -0.40 0.05 -0.27 0.00 4 5 6 A A A Frequencies -- 1254.6763 2389.3130 3697.9263 Red. masses -- 1.1939 12.1298 1.0662 Frc consts -- 1.1073 40.7991 8.5899 IR Inten -- 110.8917 106.3220 120.0257 Raman Activ -- 7.2523 25.6606 94.3676 Depolar (P) -- 0.5900 0.2635 0.2784 Depolar (U) -- 0.7421 0.4171 0.4356 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.08 0.00 0.81 0.01 0.00 0.00 0.00 0.00 2 8 0.01 0.08 0.00 -0.13 0.00 0.00 -0.03 0.06 0.00 3 7 0.04 0.01 0.00 -0.53 -0.01 0.00 0.00 0.00 0.00 4 1 -0.92 -0.38 0.00 -0.21 -0.05 0.00 0.44 -0.90 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 7 and mass 14.00307 Atom 4 has atomic number 1 and mass 1.00783 Molecular mass: 43.00581 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 2.71866 171.69149 174.41015 X 0.99968 -0.02535 0.00007 Y 0.02535 0.99968 -0.00130 Z -0.00004 0.00130 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 31.85896 0.50447 0.49661 Rotational constants (GHZ): 663.83382 10.51154 10.34768 Zero-point vibrational energy 56014.5 (Joules/Mol) 13.38779 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 621.55 701.30 1587.76 1805.20 3437.68 (Kelvin) 5320.48 Zero-point correction= 0.021335 (Hartree/Particle) Thermal correction to Energy= 0.024719 Thermal correction to Enthalpy= 0.025663 Thermal correction to Gibbs Free Energy= -0.001837 Sum of electronic and zero-point Energies= -168.609593 Sum of electronic and thermal Energies= -168.606210 Sum of electronic and thermal Enthalpies= -168.605265 Sum of electronic and thermal Free Energies= -168.632765 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 15.511 9.091 57.878 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.203 Rotational 0.889 2.981 19.038 Vibrational 13.734 3.130 1.637 Vibration 1 0.793 1.401 0.852 Vibration 2 0.843 1.278 0.690 Q Log10(Q) Ln(Q) Total Bot 0.699618D+01 0.844861 1.945364 Total V=0 0.455165D+11 10.658169 24.541342 Vib (Bot) 0.195403D-09 -9.709069 -22.355959 Vib (Bot) 1 0.402697D+00 -0.395021 -0.909570 Vib (Bot) 2 0.340926D+00 -0.467339 -1.076089 Vib (V=0) 0.127127D+01 0.104239 0.240019 Vib (V=0) 1 0.114200D+01 0.057666 0.132782 Vib (V=0) 2 0.110517D+01 0.043429 0.099999 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.110853D+08 7.044746 16.221127 Rotational 0.322987D+04 3.509184 8.080196 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000229353 0.000109595 0.000006861 2 8 0.000317944 -0.000049450 -0.000002898 3 7 -0.000026607 -0.000069091 -0.000003649 4 1 -0.000061985 0.000008946 -0.000000315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000317944 RMS 0.000121662 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000229( 1) 0.000110( 5) 0.000007( 9) 2 O 0.000318( 2) -0.000049( 6) -0.000003( 10) 3 N -0.000027( 3) -0.000069( 7) -0.000004( 11) 4 H -0.000062( 4) 0.000009( 8) 0.000000( 12) ------------------------------------------------------------------------ Internal Forces: Max 0.000317944 RMS 0.000121662 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 1.71028 Y1 -0.12474 0.11517 Z1 0.00005 -0.00004 0.07706 X2 -0.48295 -0.00890 0.00002 0.58181 Y2 0.03808 -0.07400 0.00005 -0.15062 0.49332 Z2 -0.00004 0.00005 -0.03269 0.00018 -0.00062 X3 -1.18620 0.08594 -0.00001 -0.02793 0.00831 Y3 0.08841 -0.04538 0.00000 0.00317 0.01973 Z3 -0.00001 0.00000 -0.04121 0.00000 0.00000 X4 -0.04112 0.04770 -0.00006 -0.07092 0.10423 Y4 -0.00175 0.00421 -0.00001 0.15634 -0.43905 Z4 0.00000 -0.00001 -0.00316 -0.00020 0.00057 Z2 X3 Y3 Z3 X4 Z2 0.01384 X3 -0.00001 1.21030 Y3 0.00000 -0.08738 0.02550 Z3 0.01751 0.00001 0.00000 0.02201 X4 -0.00013 0.00384 -0.00421 0.00001 0.10821 Y4 0.00056 -0.00688 0.00016 0.00000 -0.14772 Z4 0.00134 0.00001 0.00000 0.00168 0.00019 Y4 Z4 Y4 0.43468 Z4 -0.00056 0.00015 Eigenvalues --- 0.03961 0.11249 0.18520 0.59339 0.95105 Eigenvalues --- 2.74502 Angle between quadratic step and forces= 64.64 degrees. Linear search not attempted -- first point. TrRot= 0.000284 0.000040 -0.000001 0.000082 0.000000 0.000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.33751 -0.00023 0.00000 0.00015 0.00042 -0.33709 Y1 0.03971 0.00011 0.00000 0.00167 0.00165 0.04137 Z1 -0.00010 0.00001 0.00000 0.00006 0.00006 -0.00004 X2 2.12651 0.00032 0.00000 0.00070 0.00098 2.12749 Y2 0.00882 -0.00005 0.00000 -0.00001 0.00038 0.00920 Z2 -0.00010 0.00000 0.00000 -0.00002 -0.00002 -0.00012 X3 -2.53228 -0.00003 0.00000 -0.00006 0.00019 -2.53209 Y3 0.20262 -0.00007 0.00000 -0.00117 -0.00154 0.20108 Z3 -0.00011 0.00000 0.00000 -0.00003 -0.00003 -0.00014 X4 2.73895 -0.00006 0.00000 -0.00216 -0.00159 2.73736 Y4 -1.72720 0.00001 0.00000 -0.00098 -0.00049 -1.72769 Z4 0.00214 0.00000 0.00000 0.00000 0.00000 0.00214 Item Value Threshold Converged? Maximum Force 0.000318 0.000450 YES RMS Force 0.000122 0.000300 YES Maximum Displacement 0.001652 0.001800 YES RMS Displacement 0.000875 0.001200 YES Predicted change in Energy=-2.827727D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C1H1N1O1|PCUSER|17-Dec-2010|0||# B3L YP/6-31G* POP=FULL GFPRINT FREQ=RAMAN||Cyanic acid||0,1|C,-0.178603492 ,0.0210160212,-0.0000530434|O,1.1252999238,0.0046693491,-0.0000523426| N,-1.3400240012,0.10722074,-0.0000565443|H,1.4493895701,-0.9139960996, 0.0011328112||Version=x86-Win32-G03RevB.04|State=1-A|HF=-168.6309282|R MSD=3.018e-009|RMSF=1.217e-004|Dipole=1.3270067,-0.7703898,0.0009206|D ipoleDeriv=1.1115732,-0.0904281,0.0001128,-0.0632956,0.0999919,0.00011 63,0.0000874,0.0001167,0.1935484,-1.1644262,0.1742732,-0.0001802,0.091 7537,-0.0589539,-0.0002731,-0.0001118,-0.0002736,-0.2702392,-0.3276567 ,-0.0093438,-0.0000266,0.0109669,-0.3268959,-0.0000049,-0.0000253,-0.0 000047,-0.333287,0.3805097,-0.0745013,0.0000939,-0.039425,0.2858579,0. 0001617,0.0000497,0.0001616,0.4099778|Polar=27.1516802,-2.5443812,11.6 270831,0.0020782,-0.0027797,9.3697881|PolarDeriv=11.7386621,-1.0741276 ,0.1026839,0.0006112,0.0010788,0.9078761,-0.8323826,3.8239997,-1.19912 48,-0.0004844,0.0002616,-0.1042126,0.0007406,-0.0004313,0.0003006,3.44 31502,-0.4308186,-0.0000505,0.645994,2.1367507,0.7433143,-0.0026546,-0 .0000136,0.7675456,4.31852,-2.04733,5.0144877,0.0040612,-0.0049691,0.0 062021,-0.0055791,0.0041231,-0.0037531,1.1638887,1.0595633,-0.0026751, -16.5777525,1.0166209,-1.6666652,-0.0005375,0.0000023,-1.6509829,0.940 4143,-5.6550656,1.4135642,0.0001496,-0.0003269,0.1074271,-0.0007988,0. 0001296,-0.0000908,-5.5180069,0.6110206,-0.000439,4.1930964,-2.079244, 0.820667,0.0025809,-0.0010676,-0.0244388,-4.4265516,3.8783959,-5.22892 7,-0.0037264,0.0050344,-0.0094167,0.0056373,-0.0038215,0.0035433,0.910 9681,-1.2397653,0.0031646|HyperPolar=-22.7512954,-9.4307693,17.3917046 ,-16.6478731,0.0130642,-0.0147183,0.019117,5.8739048,-0.4523403,-0.001 2621|PG=C01 [X(C1H1N1O1)]|NImag=0||1.71027675,-0.12474287,0.11516696,0 .00004896,-0.00004132,0.07706108,-0.48294959,-0.00889856,0.00002426,0. 58180600,0.03807862,-0.07399626,0.00005317,-0.15061855,0.49331878,-0.0 0004249,0.00005408,-0.03268985,0.00018031,-0.00061509,0.01384244,-1.18 620268,0.08593826,-0.00001254,-0.02793482,0.00831401,-0.00000520,1.210 29822,0.08841079,-0.04538425,-0.00000196,0.00317296,0.01972608,-0.0000 0360,-0.08737690,0.02549906,-0.00000880,-0.00000239,-0.04120668,-0.000 00494,-0.00000339,0.01751134,0.00000853,0.00000323,0.02201230,-0.04112 448,0.04770316,-0.00006067,-0.07092159,0.10422591,-0.00013262,0.003839 29,-0.00420686,0.00000521,0.10820678,-0.00174654,0.00421354,-0.0000098 9,0.15634414,-0.43904860,0.00056461,-0.00687537,0.00015911,0.00000255, -0.14772222,0.43467595,0.00000233,-0.00001036,-0.00316454,-0.00019963, 0.00056531,0.00133606,0.00000922,0.00000232,0.00168304,0.00018808,-0.0 0055727,0.00014544||0.00022935,-0.00010960,-0.00000686,-0.00031794,0.0 0004945,0.00000290,0.00002661,0.00006909,0.00000365,0.00006198,-0.0000 0895,0.00000031|||@ WE HAVE SEEN THAT MAN ON THE AVERAGE DOES NOT LIVE ABOVE TWO-AND-TWENTY YEARS. DURING THESE TWO AND TWENTY YEARS HE IS LIABLE TO TWO AND TWENTY THOUSAND EVILS, MANY OF WHICH ARE INCURABLE. YET EVEN IN THIS DREADFUL STATE MEN STILL STRUT AND POSE ON THE STAGE OF LIFE. THEY MAKE LOVE AT THE RISK OF DESTRUCTION, INTRIGUE, CARRY ON WAR, AND FORM PROJECTS, JUST AS IF THEY WERE TO LIVE IN LUXURY AND HAPPINESS FOR A THOUSAND AGES. -- VOLTAIRE Job cpu time: 0 days 0 hours 1 minutes 55.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Fri Dec 17 00:46:15 2010.