Entering Gaussian System, Link 0=g03 Input=a0002.gjf Output=a0002.log Initial command: l1.exe .\gxx.inp a0002.log /scrdir=.\ Entering Link 1 = l1.exe PID= 5596. 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; ---------- Ethylamine ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.48495 -0.00415 -1.1753 C 0.44175 0.04384 0.35059 H 1.51376 0.08296 -1.54275 H -0.09426 0.82027 -1.6112 H 0.05789 -0.94418 -1.53902 H 0.92022 0.97853 0.69789 H 1.04091 -0.78079 0.75684 N -0.93522 -0.13384 0.82949 H -1.501 0.66104 0.53151 H -0.95118 -0.11905 1.84853 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 0.484955 -0.004153 -1.175297 2 6 0 0.441749 0.043842 0.350593 3 1 0 1.513765 0.082957 -1.542753 4 1 0 -0.094264 0.820267 -1.611203 5 1 0 0.057891 -0.944178 -1.539023 6 1 0 0.920224 0.978535 0.697892 7 1 0 1.040907 -0.780794 0.756844 8 7 0 -0.935224 -0.133844 0.829489 9 1 0 -1.501000 0.661039 0.531511 10 1 0 -0.951177 -0.119048 1.848529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527256 0.000000 3 H 1.095930 2.176122 0.000000 4 H 1.097805 2.176876 1.770329 0.000000 5 H 1.094682 2.166606 1.781738 1.772464 0.000000 6 H 2.159623 1.105986 2.484923 2.527084 3.073148 7 H 2.155324 1.097294 2.501561 3.075655 2.502803 8 N 2.460263 1.468663 3.416443 2.752185 2.693097 9 H 2.701794 2.046446 3.704801 2.568168 3.048602 10 H 3.349507 2.051972 4.197325 3.685968 3.629679 6 7 8 9 10 6 H 0.000000 7 H 1.764448 0.000000 8 N 2.167347 2.080604 0.000000 9 H 2.447613 2.931032 1.020164 0.000000 10 H 2.455768 2.366027 1.019272 1.626462 0.000000 Stoichiometry C2H7N Framework group C1[X(C2H7N)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.248607 -0.238221 -0.027436 2 6 0 0.050395 0.560830 0.053942 3 1 0 -2.121131 0.419514 0.057108 4 1 0 -1.308438 -0.975179 0.784038 5 1 0 -1.304164 -0.779093 -0.977541 6 1 0 0.064119 1.135790 0.998632 7 1 0 0.074501 1.298222 -0.758293 8 7 0 1.208341 -0.325551 -0.120578 9 1 0 1.256945 -0.975210 0.664480 10 1 0 2.069053 0.219158 -0.083413 --------------------------------------------------------------------- Rotational constants (GHZ): 32.5581334 8.8841003 7.8026452 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -2.359525021819 -0.450173028980 -0.051846524284 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -2.359525021819 -0.450173028980 -0.051846524284 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -2.359525021819 -0.450173028980 -0.051846524284 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.359525021819 -0.450173028980 -0.051846524284 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 0.095231965049 1.059816014310 0.101935467042 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 0.095231965049 1.059816014310 0.101935467042 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 0.095231965049 1.059816014310 0.101935467042 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 0.095231965049 1.059816014310 0.101935467042 0.8000000000D+00 0.1000000000D+01 Atom H3 Shell 9 S 3 bf 31 - 31 -4.008357162830 0.792766100532 0.107917659652 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 -4.008357162830 0.792766100532 0.107917659652 0.1612777588D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 -2.472589663703 -1.842820951041 1.481617226291 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 -2.472589663703 -1.842820951041 1.481617226291 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 13 S 3 bf 35 - 35 -2.464513562917 -1.472272165887 -1.847285145321 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 14 S 1 bf 36 - 36 -2.464513562917 -1.472272165887 -1.847285145321 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 15 S 3 bf 37 - 37 0.121168147187 2.146332534037 1.887140408015 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 16 S 1 bf 38 - 38 0.121168147187 2.146332534037 1.887140408015 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 17 S 3 bf 39 - 39 0.140785746261 2.453283768574 -1.432966475645 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 18 S 1 bf 40 - 40 0.140785746261 2.453283768574 -1.432966475645 0.1612777588D+00 0.1000000000D+01 Atom N8 Shell 19 S 6 bf 41 - 41 2.283434062994 -0.615202501082 -0.227859210863 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 N8 Shell 20 SP 3 bf 42 - 45 2.283434062994 -0.615202501082 -0.227859210863 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 N8 Shell 21 SP 1 bf 46 - 49 2.283434062994 -0.615202501082 -0.227859210863 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N8 Shell 22 D 1 bf 50 - 55 2.283434062994 -0.615202501082 -0.227859210863 0.8000000000D+00 0.1000000000D+01 Atom H9 Shell 23 S 3 bf 56 - 56 2.375282012736 -1.842879047565 1.255684328358 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 24 S 1 bf 57 - 57 2.375282012736 -1.842879047565 1.255684328358 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 25 S 3 bf 58 - 58 3.909944382929 0.414149356943 -0.157627181852 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 26 S 1 bf 59 - 59 3.909944382929 0.414149356943 -0.157627181852 0.1612777588D+00 0.1000000000D+01 There are 59 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. 59 basis functions, 112 primitive gaussians, 59 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.6862992034 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 59 RedAO= T NBF= 59 NBsUse= 59 1.00D-06 NBFU= 59 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) 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= 2213372. 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) = -135.170043085 A.U. after 12 cycles Convg = 0.5944D-08 -V/T = 2.0100 S**2 = 0.0000 Range of M.O.s used for correlation: 1 59 NBasis= 59 NAE= 13 NBE= 13 NFC= 0 NFV= 0 NROrb= 59 NOA= 13 NOB= 13 NVA= 46 NVB= 46 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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= 1998888. There are 33 degrees of freedom in the 1st order CPHF. 30 vectors were produced by pass 0. AX will form 30 AO Fock derivatives at one time. 30 vectors were produced by pass 1. 30 vectors were produced by pass 2. 30 vectors were produced by pass 3. 30 vectors were produced by pass 4. 5 vectors were produced by pass 5. 1 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 1.66D-15 Conv= 1.00D-12. Inverted reduced A of dimension 156 with in-core refinement. Isotropic polarizability for W= 0.000000 29.79 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.30671 -10.20325 -10.16952 -0.87217 -0.72366 Alpha occ. eigenvalues -- -0.59761 -0.48081 -0.45635 -0.41671 -0.36344 Alpha occ. eigenvalues -- -0.35628 -0.34070 -0.22890 Alpha virt. eigenvalues -- 0.08337 0.13000 0.13932 0.16400 0.17259 Alpha virt. eigenvalues -- 0.18827 0.19827 0.23865 0.25395 0.53200 Alpha virt. eigenvalues -- 0.55269 0.56480 0.58090 0.67191 0.67526 Alpha virt. eigenvalues -- 0.74160 0.81013 0.85413 0.88660 0.88884 Alpha virt. eigenvalues -- 0.89585 0.93668 0.95559 0.97166 0.99037 Alpha virt. eigenvalues -- 1.07298 1.31919 1.47302 1.49114 1.57340 Alpha virt. eigenvalues -- 1.75755 1.86711 1.94517 1.96006 2.06966 Alpha virt. eigenvalues -- 2.15527 2.19594 2.31699 2.33735 2.38125 Alpha virt. eigenvalues -- 2.50345 2.59737 2.72138 3.77164 4.18686 Alpha virt. eigenvalues -- 4.41375 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -14.30671 -10.20325 -10.16952 -0.87217 -0.72366 1 1 C 1S 0.00001 0.00310 0.99291 -0.03858 -0.16030 2 2S 0.00008 -0.00017 0.04998 0.07129 0.30742 3 2PX 0.00000 -0.00007 0.00001 0.03479 0.02573 4 2PY -0.00001 -0.00008 -0.00001 0.01123 0.02598 5 2PZ 0.00001 0.00000 0.00006 0.00174 0.00430 6 3S -0.00012 0.00512 -0.01692 0.05397 0.26964 7 3PX -0.00022 0.00211 -0.00086 0.00819 -0.00406 8 3PY 0.00008 0.00128 -0.00034 0.00231 0.00466 9 3PZ -0.00012 0.00001 -0.00008 -0.00018 0.00024 10 4XX -0.00006 -0.00033 -0.00919 0.00436 0.00005 11 4YY 0.00001 -0.00024 -0.00915 -0.00029 0.00071 12 4ZZ -0.00001 -0.00013 -0.00912 -0.00125 -0.00057 13 4XY 0.00000 -0.00014 -0.00007 0.00290 0.00091 14 4XZ 0.00000 -0.00003 0.00000 0.00033 -0.00002 15 4YZ 0.00000 -0.00002 0.00000 0.00001 0.00004 16 2 C 1S -0.00001 0.99305 -0.00334 -0.10295 -0.09834 17 2S 0.00008 0.04958 -0.00037 0.19693 0.19241 18 2PX 0.00020 0.00015 0.00010 0.06791 -0.12165 19 2PY -0.00017 -0.00018 0.00012 -0.05829 -0.00244 20 2PZ -0.00006 -0.00006 0.00001 -0.00701 -0.00393 21 3S 0.00013 -0.01856 0.00411 0.11345 0.17127 22 3PX -0.00006 0.00068 -0.00190 0.00474 -0.02825 23 3PY 0.00004 0.00106 -0.00096 0.00192 0.00286 24 3PZ 0.00026 0.00048 -0.00012 0.00373 0.00596 25 4XX 0.00005 -0.00894 -0.00032 0.00673 -0.00299 26 4YY 0.00003 -0.00889 -0.00021 0.00141 -0.00145 27 4ZZ -0.00004 -0.00880 -0.00007 -0.00580 -0.00001 28 4XY -0.00007 -0.00006 -0.00012 -0.01088 0.01288 29 4XZ -0.00002 0.00000 -0.00002 -0.00162 0.00086 30 4YZ 0.00003 -0.00002 -0.00002 0.00030 -0.00017 31 3 H 1S -0.00001 -0.00016 -0.00008 0.01479 0.10182 32 2S -0.00010 -0.00010 0.00262 0.00049 0.02239 33 4 H 1S 0.00003 -0.00019 -0.00005 0.01835 0.09743 34 2S 0.00008 0.00011 0.00280 0.00546 0.02303 35 5 H 1S 0.00005 -0.00021 -0.00003 0.01816 0.09584 36 2S -0.00012 0.00004 0.00274 0.00252 0.01935 37 6 H 1S -0.00007 0.00001 -0.00015 0.04377 0.06025 38 2S -0.00012 0.00270 0.00004 0.00190 0.01022 39 7 H 1S 0.00000 0.00007 -0.00015 0.04507 0.06316 40 2S -0.00001 0.00298 0.00003 0.00645 0.01559 41 8 N 1S 0.99271 -0.00015 -0.00003 -0.17802 0.07783 42 2S 0.03466 -0.00025 -0.00016 0.36982 -0.16582 43 2PX 0.00017 0.00015 0.00012 -0.01223 -0.08716 44 2PY 0.00059 -0.00015 0.00003 0.05467 0.00876 45 2PZ 0.00109 0.00000 -0.00002 0.07897 -0.04598 46 3S 0.00359 0.00376 0.00033 0.37286 -0.19418 47 3PX -0.00006 -0.00123 -0.00046 -0.00175 -0.03600 48 3PY -0.00029 0.00094 -0.00017 0.02518 0.00146 49 3PZ -0.00043 0.00004 0.00016 0.04005 -0.02566 50 4XX -0.00821 -0.00041 0.00000 0.00504 0.00237 51 4YY -0.00821 -0.00035 -0.00006 0.00140 0.00115 52 4ZZ -0.00818 -0.00013 -0.00014 -0.00411 -0.00076 53 4XY 0.00005 0.00026 0.00000 0.00095 -0.00841 54 4XZ 0.00003 0.00006 -0.00001 -0.00053 -0.00430 55 4YZ -0.00004 -0.00005 -0.00001 -0.00711 0.00566 56 9 H 1S 0.00026 -0.00009 -0.00009 0.11664 -0.07274 57 2S -0.00036 0.00034 -0.00019 0.00548 -0.01097 58 10 H 1S 0.00028 -0.00011 0.00004 0.11534 -0.08461 59 2S -0.00032 0.00008 0.00038 0.00509 -0.01669 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.59761 -0.48081 -0.45635 -0.41671 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0.45675 44 2PY 0.01966 -0.03769 0.01663 0.50671 45 2PZ 0.03388 -0.07085 0.01331 0.08150 0.61241 46 3S -0.21639 0.47092 -0.03355 -0.12552 -0.22957 47 3PX 0.00141 -0.00556 0.23066 0.00548 0.00379 48 3PY 0.02082 -0.04473 0.01591 0.30432 0.13569 49 3PZ 0.03516 -0.07859 0.02439 0.12313 0.45660 50 4XX -0.01822 0.00342 0.00989 0.00774 -0.01233 51 4YY -0.01598 -0.00121 -0.00022 0.00897 -0.00247 52 4ZZ -0.01129 -0.01125 -0.00131 -0.00818 0.03685 53 4XY -0.00171 0.00372 0.02326 0.00593 -0.00181 54 4XZ 0.00048 -0.00104 0.01777 0.00030 0.00579 55 4YZ 0.00634 -0.01345 0.00056 0.02989 0.00638 56 9 H 1S -0.04548 0.09413 0.00653 -0.18660 0.22462 57 2S 0.00720 -0.01833 0.00815 -0.13093 0.16234 58 10 H 1S -0.04548 0.09479 0.24384 0.16152 0.00649 59 2S 0.00661 -0.01659 0.17203 0.11423 0.00906 46 47 48 49 50 46 3S 0.61281 47 3PX -0.01936 0.11733 48 3PY -0.11879 0.00577 0.19699 49 3PZ -0.20910 0.01007 0.13905 0.35175 50 4XX 0.00482 0.00549 0.00285 -0.00765 0.00118 51 4YY -0.00179 -0.00023 0.00455 -0.00074 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-0.00008 -0.00006 0.00070 -0.00004 50 4XX 0.00000 -0.00003 0.00000 -0.00005 0.00000 51 4YY 0.00000 0.00000 0.00000 0.00004 0.00000 52 4ZZ 0.00000 0.00000 0.00000 0.00004 0.00000 53 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 54 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 55 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 56 9 H 1S 0.00000 0.00000 0.00000 0.00050 0.00000 57 2S -0.00001 -0.00021 0.00049 0.00425 -0.00001 58 10 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 59 2S 0.00000 -0.00024 0.00001 -0.00004 0.00001 36 37 38 39 40 36 2S 0.13854 37 6 H 1S 0.00047 0.21837 38 2S 0.00543 0.12726 0.20228 39 7 H 1S -0.00086 -0.00058 -0.00996 0.21753 40 2S -0.00482 -0.00906 -0.03172 0.11462 0.15732 41 8 N 1S -0.00001 0.00000 -0.00010 0.00000 0.00018 42 2S 0.00023 -0.00001 0.00143 -0.00011 -0.00282 43 2PX -0.00023 -0.00005 -0.00110 -0.00007 -0.00106 44 2PY 0.00015 -0.00018 -0.00454 -0.00014 -0.00253 45 2PZ 0.00040 -0.00017 -0.00477 -0.00009 -0.00179 46 3S 0.00216 0.00080 0.01524 -0.00380 -0.01616 47 3PX -0.00107 -0.00065 -0.00258 -0.00093 -0.00257 48 3PY 0.00108 -0.00446 -0.01957 -0.00128 -0.00372 49 3PZ 0.00262 -0.00475 -0.02179 -0.00161 -0.00653 50 4XX -0.00002 0.00000 -0.00006 -0.00001 -0.00035 51 4YY 0.00001 0.00001 0.00000 0.00006 0.00036 52 4ZZ -0.00004 -0.00001 -0.00042 0.00001 0.00049 53 4XY 0.00000 0.00001 -0.00001 0.00006 0.00013 54 4XZ 0.00000 0.00002 0.00010 0.00003 0.00010 55 4YZ 0.00000 0.00002 -0.00005 0.00004 0.00015 56 9 H 1S -0.00006 -0.00001 -0.00081 0.00000 0.00067 57 2S -0.00064 -0.00057 -0.00421 0.00064 0.00563 58 10 H 1S -0.00001 -0.00001 -0.00051 -0.00002 -0.00077 59 2S -0.00010 -0.00032 -0.00241 -0.00045 -0.00217 41 42 43 44 45 41 8 N 1S 2.06121 42 2S -0.02680 0.40021 43 2PX 0.00000 0.00000 0.45675 44 2PY 0.00000 0.00000 0.00000 0.50671 45 2PZ 0.00000 0.00000 0.00000 0.00000 0.61241 46 3S -0.03719 0.36520 0.00000 0.00000 0.00000 47 3PX 0.00000 0.00000 0.11978 0.00000 0.00000 48 3PY 0.00000 0.00000 0.00000 0.15803 0.00000 49 3PZ 0.00000 0.00000 0.00000 0.00000 0.23711 50 4XX -0.00092 0.00218 0.00000 0.00000 0.00000 51 4YY -0.00081 -0.00077 0.00000 0.00000 0.00000 52 4ZZ -0.00057 -0.00715 0.00000 0.00000 0.00000 53 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 54 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 9 H 1S -0.00153 0.02417 0.00010 0.03838 0.05582 57 2S 0.00057 -0.00773 0.00008 0.01625 0.02434 58 10 H 1S -0.00154 0.02439 0.06661 0.02792 0.00008 59 2S 0.00052 -0.00700 0.02831 0.01190 0.00006 46 47 48 49 50 46 3S 0.61281 47 3PX 0.00000 0.11733 48 3PY 0.00000 0.00000 0.19699 49 3PZ 0.00000 0.00000 0.00000 0.35175 50 4XX 0.00323 0.00000 0.00000 0.00000 0.00118 51 4YY -0.00120 0.00000 0.00000 0.00000 0.00006 52 4ZZ -0.01290 0.00000 0.00000 0.00000 -0.00034 53 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 54 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 9 H 1S 0.03122 0.00007 0.02773 0.05749 -0.00112 57 2S -0.03255 0.00011 0.01791 0.04295 -0.00242 58 10 H 1S 0.03021 0.05732 0.02763 0.00052 0.00390 59 2S -0.03158 0.03991 0.02002 0.00052 0.00293 51 52 53 54 55 51 4YY 0.00054 52 4ZZ -0.00008 0.00285 53 4XY 0.00000 0.00000 0.00144 54 4XZ 0.00000 0.00000 0.00000 0.00087 55 4YZ 0.00000 0.00000 0.00000 0.00000 0.00224 56 9 H 1S -0.00135 0.00620 0.00004 0.00007 0.00431 57 2S -0.00101 0.00587 0.00001 0.00001 0.00050 58 10 H 1S 0.00055 -0.00098 0.00445 0.00018 0.00008 59 2S 0.00048 -0.00117 0.00060 0.00003 0.00002 56 57 58 59 56 9 H 1S 0.20860 57 2S 0.08380 0.09761 58 10 H 1S -0.00117 -0.00888 0.20876 59 2S -0.00880 -0.01454 0.08258 0.09261 Gross orbital populations: 1 1 1 C 1S 1.99186 2 2S 0.67884 3 2PX 0.70053 4 2PY 0.70589 5 2PZ 0.71787 6 3S 0.63080 7 3PX 0.28960 8 3PY 0.32748 9 3PZ 0.36359 10 4XX 0.00002 11 4YY -0.00110 12 4ZZ 0.00535 13 4XY 0.00938 14 4XZ 0.00195 15 4YZ 0.01151 16 2 C 1S 1.99199 17 2S 0.68515 18 2PX 0.65801 19 2PY 0.68757 20 2PZ 0.72581 21 3S 0.54982 22 3PX 0.20551 23 3PY 0.26722 24 3PZ 0.31737 25 4XX -0.00095 26 4YY -0.00115 27 4ZZ 0.00430 28 4XY 0.01348 29 4XZ 0.00608 30 4YZ 0.01747 31 3 H 1S 0.52665 32 2S 0.33363 33 4 H 1S 0.52726 34 2S 0.33701 35 5 H 1S 0.52436 36 2S 0.31589 37 6 H 1S 0.53548 38 2S 0.35306 39 7 H 1S 0.53460 40 2S 0.32495 41 8 N 1S 1.99185 42 2S 0.78796 43 2PX 0.74846 44 2PY 0.80698 45 2PZ 0.93300 46 3S 0.90501 47 3PX 0.37162 48 3PY 0.47317 49 3PZ 0.66710 50 4XX 0.01048 51 4YY -0.00013 52 4ZZ -0.00941 53 4XY 0.01056 54 4XZ 0.00308 55 4YZ 0.00891 56 9 H 1S 0.51316 57 2S 0.19750 58 10 H 1S 0.51326 59 2S 0.19331 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.081162 0.381569 0.364125 0.377677 0.372080 -0.051984 2 C 0.381569 4.832762 -0.027736 -0.035218 -0.032458 0.371727 3 H 0.364125 -0.027736 0.579987 -0.031532 -0.026278 0.001229 4 H 0.377677 -0.035218 -0.031532 0.585289 -0.032656 -0.006069 5 H 0.372080 -0.032458 -0.026278 -0.032656 0.555750 0.006279 6 H -0.051984 0.371727 0.001229 -0.006069 0.006279 0.675175 7 H -0.031749 0.383133 -0.003085 0.005304 -0.006356 -0.051322 8 N -0.061699 0.324597 0.004045 -0.003741 0.004688 -0.047645 9 H -0.004021 -0.037876 -0.000222 0.005244 -0.000711 -0.005609 10 H 0.006419 -0.032829 -0.000249 -0.000033 -0.000093 -0.003240 7 8 9 10 1 C -0.031749 -0.061699 -0.004021 0.006419 2 C 0.383133 0.324597 -0.037876 -0.032829 3 H -0.003085 0.004045 -0.000222 -0.000249 4 H 0.005304 -0.003741 0.005244 -0.000033 5 H -0.006356 0.004688 -0.000711 -0.000093 6 H -0.051322 -0.047645 -0.005609 -0.003240 7 H 0.604088 -0.043995 0.006933 -0.003400 8 N -0.043995 6.919036 0.306495 0.306852 9 H 0.006933 0.306495 0.473810 -0.033383 10 H -0.003400 0.306852 -0.033383 0.466526 Mulliken atomic charges: 1 1 C -0.433579 2 C -0.127670 3 H 0.139716 4 H 0.135734 5 H 0.159754 6 H 0.111458 7 H 0.140449 8 N -0.708635 9 H 0.289339 10 H 0.293433 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.001625 2 C 0.124237 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 N -0.125862 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.066065 2 C 0.417284 3 H -0.028096 4 H -0.035764 5 H -0.014211 6 H -0.133493 7 H -0.061809 8 N -0.433046 9 H 0.111958 10 H 0.111112 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.012005 2 C 0.221982 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 N -0.209977 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 208.4948 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2575 Y= 0.6327 Z= 1.2188 Tot= 1.3972 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.9668 YY= -20.5638 ZZ= -21.0659 XY= 0.8091 XZ= 1.7538 YZ= -1.6957 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2320 YY= -0.3650 ZZ= -0.8670 XY= 0.8091 XZ= 1.7538 YZ= -1.6957 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 9.3499 YYY= -0.7811 ZZZ= 0.9022 XYY= 1.1716 XXY= 1.9363 XXZ= 2.0844 XZZ= 0.3072 YZZ= -0.3353 YYZ= 1.1353 XYZ= -2.0326 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -160.1126 YYYY= -61.5027 ZZZZ= -37.2004 XXXY= 0.4744 XXXZ= 2.7218 YYYX= -1.0376 YYYZ= -2.8124 ZZZX= 2.2523 ZZZY= -1.6168 XXYY= -38.6695 XXZZ= -36.6775 YYZZ= -15.2893 XXYZ= -2.6270 YYXZ= 1.6946 ZZXY= 0.5866 N-N= 8.268629920339D+01 E-N=-4.786541122906D+02 KE= 1.338315036464D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -14.30671 21.95984 2 (A)--O -10.20325 15.88652 3 (A)--O -10.16952 15.88209 4 (A)--O -0.87217 1.73020 5 (A)--O -0.72366 1.44057 6 (A)--O -0.59761 1.36527 7 (A)--O -0.48081 1.18050 8 (A)--O -0.45635 1.08445 9 (A)--O -0.41671 1.15078 10 (A)--O -0.36344 1.18115 11 (A)--O -0.35628 1.27839 12 (A)--O -0.34070 1.13700 13 (A)--O -0.22890 1.63900 14 (A)--V 0.08337 0.98984 15 (A)--V 0.13000 1.07522 16 (A)--V 0.13932 0.94570 17 (A)--V 0.16400 1.05751 18 (A)--V 0.17259 0.98286 19 (A)--V 0.18827 1.08531 20 (A)--V 0.19827 0.94477 21 (A)--V 0.23865 1.50651 22 (A)--V 0.25395 1.60262 23 (A)--V 0.53200 1.72586 24 (A)--V 0.55269 1.73640 25 (A)--V 0.56480 1.69867 26 (A)--V 0.58090 2.05363 27 (A)--V 0.67191 2.11910 28 (A)--V 0.67526 2.66493 29 (A)--V 0.74160 2.54183 30 (A)--V 0.81013 2.61419 31 (A)--V 0.85413 2.60273 32 (A)--V 0.88660 2.62952 33 (A)--V 0.88884 2.38622 34 (A)--V 0.89585 2.65546 35 (A)--V 0.93668 2.88932 36 (A)--V 0.95559 2.53209 37 (A)--V 0.97166 2.71627 38 (A)--V 0.99037 2.59154 39 (A)--V 1.07298 2.07079 40 (A)--V 1.31919 2.33510 41 (A)--V 1.47302 2.61825 42 (A)--V 1.49114 2.61290 43 (A)--V 1.57340 2.50856 44 (A)--V 1.75755 2.99099 45 (A)--V 1.86711 3.08663 46 (A)--V 1.94517 3.35053 47 (A)--V 1.96006 3.20591 48 (A)--V 2.06966 3.40344 49 (A)--V 2.15527 3.48472 50 (A)--V 2.19594 3.50175 51 (A)--V 2.31699 3.64629 52 (A)--V 2.33735 3.68151 53 (A)--V 2.38125 3.71438 54 (A)--V 2.50345 3.88628 55 (A)--V 2.59737 4.16085 56 (A)--V 2.72138 4.37146 57 (A)--V 3.77164 9.83306 58 (A)--V 4.18686 10.20694 59 (A)--V 4.41375 10.28487 Total kinetic energy from orbitals= 1.338315036464D+02 Exact polarizability: 33.168 -0.394 29.377 -0.160 -1.189 26.820 Approx polarizability: 39.080 -1.076 38.431 -0.781 -1.855 35.943 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000070912 0.000010650 0.000155796 2 6 0.000074285 0.000085390 -0.000102918 3 1 -0.000018097 -0.000020615 0.000033561 4 1 -0.000013020 -0.000008910 -0.000024773 5 1 0.000000657 -0.000007736 -0.000077782 6 1 -0.000022733 -0.000014474 0.000039311 7 1 -0.000082125 -0.000020120 0.000047682 8 7 -0.000042132 0.000079827 0.000078826 9 1 0.000102237 -0.000079906 -0.000028465 10 1 0.000071840 -0.000024108 -0.000121236 ------------------------------------------------------------------- Cartesian Forces: Max 0.000155796 RMS 0.000064759 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000071( 1) 0.000011( 11) 0.000156( 21) 2 C 0.000074( 2) 0.000085( 12) -0.000103( 22) 3 H -0.000018( 3) -0.000021( 13) 0.000034( 23) 4 H -0.000013( 4) -0.000009( 14) -0.000025( 24) 5 H 0.000001( 5) -0.000008( 15) -0.000078( 25) 6 H -0.000023( 6) -0.000014( 16) 0.000039( 26) 7 H -0.000082( 7) -0.000020( 17) 0.000048( 27) 8 N -0.000042( 8) 0.000080( 18) 0.000079( 28) 9 H 0.000102( 9) -0.000080( 19) -0.000028( 29) 10 H 0.000072( 10) -0.000024( 20) -0.000121( 30) ------------------------------------------------------------------------ Internal Forces: Max 0.000155796 RMS 0.000064759 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. 59 basis functions, 112 primitive gaussians, 59 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.6862992034 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 59 RedAO= T NBF= 59 NBsUse= 59 1.00D-06 NBFU= 59 The nuclear repulsion energy is now 82.6862992034 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= 2213329. SCF Done: E(RB+HF-LYP) = -135.169910893 A.U. after 8 cycles Convg = 0.5551D-08 -V/T = 2.0100 S**2 = 0.0000 Range of M.O.s used for correlation: 1 59 NBasis= 59 NAE= 13 NBE= 13 NFC= 0 NFV= 0 NROrb= 59 NOA= 13 NOB= 13 NVA= 46 NVB= 46 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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= 1997688. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 2 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 4.51D-16 Conv= 1.00D-12. Inverted reduced A of dimension 29 with in-core refinement. Isotropic polarizability for W= 0.000000 29.77 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.30960 -10.20321 -10.16610 -0.87435 -0.72216 Alpha occ. eigenvalues -- -0.59674 -0.48267 -0.45622 -0.41607 -0.36094 Alpha occ. eigenvalues -- -0.35501 -0.33946 -0.23131 Alpha virt. eigenvalues -- 0.08075 0.13093 0.13825 0.16500 0.17485 Alpha virt. eigenvalues -- 0.18955 0.20054 0.23997 0.25377 0.53367 Alpha virt. eigenvalues -- 0.55408 0.56740 0.58094 0.67200 0.67646 Alpha virt. eigenvalues -- 0.73837 0.80890 0.85453 0.88973 0.89013 Alpha virt. eigenvalues -- 0.89503 0.93527 0.95550 0.97209 0.99135 Alpha virt. eigenvalues -- 1.07231 1.31940 1.47296 1.49113 1.57360 Alpha virt. eigenvalues -- 1.75806 1.86632 1.94661 1.96045 2.06901 Alpha virt. eigenvalues -- 2.15548 2.19690 2.31824 2.33788 2.38179 Alpha virt. eigenvalues -- 2.50169 2.59789 2.72065 3.76877 4.18899 Alpha virt. eigenvalues -- 4.41492 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.075046 0.382431 0.366554 0.378064 0.372997 -0.051213 2 C 0.382431 4.837376 -0.027670 -0.035605 -0.032897 0.372394 3 H 0.366554 -0.027670 0.568006 -0.030689 -0.025663 0.001091 4 H 0.378064 -0.035605 -0.030689 0.582998 -0.032449 -0.006018 5 H 0.372997 -0.032897 -0.025663 -0.032449 0.553546 0.006218 6 H -0.051213 0.372394 0.001091 -0.006018 0.006218 0.674202 7 H -0.031515 0.382921 -0.003047 0.005277 -0.006304 -0.051237 8 N -0.061218 0.322162 0.003986 -0.003819 0.004381 -0.048040 9 H -0.003813 -0.037866 -0.000223 0.005266 -0.000700 -0.005590 10 H 0.006470 -0.033330 -0.000250 -0.000031 -0.000095 -0.003327 7 8 9 10 1 C -0.031515 -0.061218 -0.003813 0.006470 2 C 0.382921 0.322162 -0.037866 -0.033330 3 H -0.003047 0.003986 -0.000223 -0.000250 4 H 0.005277 -0.003819 0.005266 -0.000031 5 H -0.006304 0.004381 -0.000700 -0.000095 6 H -0.051237 -0.048040 -0.005590 -0.003327 7 H 0.604092 -0.044082 0.006964 -0.003387 8 N -0.044082 6.925078 0.305895 0.304591 9 H 0.006964 0.305895 0.475902 -0.033865 10 H -0.003387 0.304591 -0.033865 0.476317 Mulliken atomic charges: 1 1 C -0.433803 2 C -0.129914 3 H 0.147904 4 H 0.137004 5 H 0.160967 6 H 0.111520 7 H 0.140318 8 N -0.708933 9 H 0.288031 10 H 0.286906 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.012072 2 C 0.121924 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 N -0.133996 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.062802 2 C 0.416917 3 H -0.020456 4 H -0.033983 5 H -0.012514 6 H -0.132692 7 H -0.062209 8 N -0.430124 9 H 0.109958 10 H 0.102301 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.004151 2 C 0.222016 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 N -0.217865 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 208.4672 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0982 Y= 0.6344 Z= 1.2195 Tot= 1.3782 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.9416 YY= -20.5581 ZZ= -21.0596 XY= 0.7953 XZ= 1.7522 YZ= -1.6895 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2448 YY= -0.3717 ZZ= -0.8731 XY= 0.7953 XZ= 1.7522 YZ= -1.6895 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.4418 YYY= -0.7788 ZZZ= 0.8990 XYY= 1.0313 XXY= 1.9506 XXZ= 2.0965 XZZ= 0.2211 YZZ= -0.3399 YYZ= 1.1367 XYZ= -2.0358 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -159.8321 YYYY= -61.4848 ZZZZ= -37.1748 XXXY= 0.3821 XXXZ= 2.7256 YYYX= -1.0452 YYYZ= -2.7974 ZZZX= 2.2503 ZZZY= -1.6014 XXYY= -38.6184 XXZZ= -36.6496 YYZZ= -15.2772 XXYZ= -2.6164 YYXZ= 1.6857 ZZXY= 0.6000 N-N= 8.268629920339D+01 E-N=-4.786593273320D+02 KE= 1.338325735596D+02 Exact polarizability: 33.162 -0.324 29.347 -0.145 -1.215 26.801 Approx polarizability: 39.060 -0.965 38.389 -0.752 -1.896 35.916 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000199095 0.000088248 0.000039585 2 6 -0.001140615 0.000281141 0.000041112 3 1 0.000246145 -0.000192273 -0.000057203 4 1 -0.000072211 0.000054056 -0.000023595 5 1 -0.000163993 0.000039247 0.000036181 6 1 0.000220937 -0.000083134 -0.000058334 7 1 0.000118539 -0.000061596 -0.000057914 8 7 0.001017116 -0.000366452 -0.000132456 9 1 -0.000323650 0.000028164 -0.000029460 10 1 -0.000101361 0.000212600 0.000242085 ------------------------------------------------------------------- Cartesian Forces: Max 0.001140615 RMS 0.000319226 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. 59 basis functions, 112 primitive gaussians, 59 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.6862992034 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 59 RedAO= T NBF= 59 NBsUse= 59 1.00D-06 NBFU= 59 The nuclear repulsion energy is now 82.6862992034 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= 2213329. SCF Done: E(RB+HF-LYP) = -135.170293723 A.U. after 8 cycles Convg = 0.5316D-08 -V/T = 2.0100 S**2 = 0.0000 Range of M.O.s used for correlation: 1 59 NBasis= 59 NAE= 13 NBE= 13 NFC= 0 NFV= 0 NROrb= 59 NOA= 13 NOB= 13 NVA= 46 NVB= 46 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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= 1997688. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 2 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 4.57D-16 Conv= 1.00D-12. Inverted reduced A of dimension 29 with in-core refinement. Isotropic polarizability for W= 0.000000 29.81 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.30384 -10.20330 -10.17296 -0.87004 -0.72521 Alpha occ. eigenvalues -- -0.59848 -0.47909 -0.45660 -0.41742 -0.36583 Alpha occ. eigenvalues -- -0.35753 -0.34183 -0.22650 Alpha virt. eigenvalues -- 0.08544 0.12910 0.13992 0.16309 0.16935 Alpha virt. eigenvalues -- 0.18840 0.19634 0.23719 0.25429 0.53026 Alpha virt. eigenvalues -- 0.55124 0.56217 0.58087 0.67174 0.67418 Alpha virt. eigenvalues -- 0.74485 0.81135 0.85363 0.88296 0.88672 Alpha virt. eigenvalues -- 0.89761 0.93817 0.95558 0.97105 0.99001 Alpha virt. eigenvalues -- 1.07372 1.31896 1.47303 1.49114 1.57321 Alpha virt. eigenvalues -- 1.75703 1.86785 1.94369 1.95970 2.07030 Alpha virt. eigenvalues -- 2.15500 2.19496 2.31572 2.33681 2.38077 Alpha virt. eigenvalues -- 2.50524 2.59681 2.72214 3.77449 4.18469 Alpha virt. eigenvalues -- 4.41259 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.087874 0.380383 0.361466 0.377277 0.371119 -0.052765 2 C 0.380383 4.828714 -0.027783 -0.034827 -0.032014 0.371021 3 H 0.361466 -0.027783 0.592240 -0.032387 -0.026892 0.001376 4 H 0.377277 -0.034827 -0.032387 0.587593 -0.032872 -0.006124 5 H 0.371119 -0.032014 -0.026892 -0.032872 0.557987 0.006343 6 H -0.052765 0.371021 0.001376 -0.006124 0.006343 0.676181 7 H -0.031975 0.383327 -0.003125 0.005332 -0.006413 -0.051420 8 N -0.062186 0.326870 0.004105 -0.003662 0.005008 -0.047243 9 H -0.004222 -0.037884 -0.000222 0.005226 -0.000722 -0.005629 10 H 0.006366 -0.032335 -0.000248 -0.000035 -0.000092 -0.003153 7 8 9 10 1 C -0.031975 -0.062186 -0.004222 0.006366 2 C 0.383327 0.326870 -0.037884 -0.032335 3 H -0.003125 0.004105 -0.000222 -0.000248 4 H 0.005332 -0.003662 0.005226 -0.000035 5 H -0.006413 0.005008 -0.000722 -0.000092 6 H -0.051420 -0.047243 -0.005629 -0.003153 7 H 0.604097 -0.043912 0.006902 -0.003413 8 N -0.043912 6.913272 0.307063 0.308931 9 H 0.006902 0.307063 0.471730 -0.032898 10 H -0.003413 0.308931 -0.032898 0.456984 Mulliken atomic charges: 1 1 C -0.433338 2 C -0.125473 3 H 0.131471 4 H 0.134479 5 H 0.158548 6 H 0.111412 7 H 0.140599 8 N -0.708247 9 H 0.290655 10 H 0.299894 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.008840 2 C 0.126539 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 N -0.117699 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.069203 2 C 0.417579 3 H -0.035751 4 H -0.037488 5 H -0.015856 6 H -0.134262 7 H -0.061354 8 N -0.435829 9 H 0.113958 10 H 0.119798 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.019891 2 C 0.221964 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 N -0.202073 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 208.5244 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4168 Y= 0.6306 Z= 1.2180 Tot= 1.4335 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.9943 YY= -20.5698 ZZ= -21.0723 XY= 0.8229 XZ= 1.7554 YZ= -1.7020 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2178 YY= -0.3576 ZZ= -0.8602 XY= 0.8229 XZ= 1.7554 YZ= -1.7020 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.2579 YYY= -0.7838 ZZZ= 0.9054 XYY= 1.3122 XXY= 1.9201 XXZ= 2.0722 XZZ= 0.3935 YZZ= -0.3308 YYZ= 1.1337 XYZ= -2.0293 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -160.4193 YYYY= -61.5218 ZZZZ= -37.2265 XXXY= 0.5667 XXXZ= 2.7183 YYYX= -1.0299 YYYZ= -2.8277 ZZZX= 2.2543 ZZZY= -1.6322 XXYY= -38.7233 XXZZ= -36.7069 YYZZ= -15.3017 XXYZ= -2.6377 YYXZ= 1.7036 ZZXY= 0.5732 N-N= 8.268629920339D+01 E-N=-4.786487020245D+02 KE= 1.338304522940D+02 Exact polarizability: 33.184 -0.464 29.405 -0.173 -1.162 26.837 Approx polarizability: 39.118 -1.186 38.477 -0.810 -1.813 35.971 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000145966 -0.000051010 -0.000015542 2 6 0.000886879 -0.000261220 0.000129477 3 1 -0.000195579 0.000208914 0.000019252 4 1 0.000042729 -0.000102748 0.000008614 5 1 0.000031420 -0.000122668 -0.000058552 6 1 -0.000131921 0.000088383 0.000034472 7 1 0.000052514 -0.000023644 0.000015803 8 7 -0.000855761 0.000362981 0.000285267 9 1 0.000169287 0.000112894 -0.000125695 10 1 -0.000145534 -0.000211881 -0.000293096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000886879 RMS 0.000270463 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. 59 basis functions, 112 primitive gaussians, 59 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.6862992034 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 59 RedAO= T NBF= 59 NBsUse= 59 1.00D-06 NBFU= 59 The nuclear repulsion energy is now 82.6862992034 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= 2213329. SCF Done: E(RB+HF-LYP) = -135.169625180 A.U. after 8 cycles Convg = 0.7721D-08 -V/T = 2.0100 S**2 = 0.0000 Range of M.O.s used for correlation: 1 59 NBasis= 59 NAE= 13 NBE= 13 NFC= 0 NFV= 0 NROrb= 59 NOA= 13 NOB= 13 NVA= 46 NVB= 46 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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= 1997688. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 5.32D-16 Conv= 1.00D-12. Inverted reduced A of dimension 30 with in-core refinement. Isotropic polarizability for W= 0.000000 29.82 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.30638 -10.20472 -10.16897 -0.87223 -0.72368 Alpha occ. eigenvalues -- -0.59809 -0.48085 -0.45696 -0.41654 -0.36337 Alpha occ. eigenvalues -- -0.35642 -0.34107 -0.22863 Alpha virt. eigenvalues -- 0.08324 0.13003 0.13929 0.16259 0.17137 Alpha virt. eigenvalues -- 0.18867 0.19841 0.23843 0.25342 0.53154 Alpha virt. eigenvalues -- 0.55328 0.56485 0.57942 0.67160 0.67470 Alpha virt. eigenvalues -- 0.74269 0.80928 0.85308 0.88676 0.88952 Alpha virt. eigenvalues -- 0.89586 0.93748 0.95488 0.97133 0.99137 Alpha virt. eigenvalues -- 1.07253 1.31950 1.47256 1.49103 1.57275 Alpha virt. eigenvalues -- 1.75767 1.86704 1.94488 1.95983 2.06922 Alpha virt. eigenvalues -- 2.15525 2.19621 2.31689 2.33689 2.38108 Alpha virt. eigenvalues -- 2.50365 2.59695 2.72102 3.77203 4.18674 Alpha virt. eigenvalues -- 4.41303 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.080201 0.381619 0.362348 0.379411 0.373228 -0.052355 2 C 0.381619 4.834471 -0.028245 -0.034932 -0.032320 0.369078 3 H 0.362348 -0.028245 0.587829 -0.031510 -0.026415 0.001285 4 H 0.379411 -0.034932 -0.031510 0.575858 -0.031563 -0.006075 5 H 0.373228 -0.032320 -0.026415 -0.031563 0.548845 0.006290 6 H -0.052355 0.369078 0.001285 -0.006075 0.006290 0.685744 7 H -0.031857 0.381522 -0.003128 0.005308 -0.006379 -0.052980 8 N -0.061759 0.326081 0.004101 -0.003687 0.004591 -0.047815 9 H -0.003954 -0.037533 -0.000216 0.005091 -0.000695 -0.005596 10 H 0.006449 -0.032938 -0.000255 -0.000029 -0.000093 -0.003385 7 8 9 10 1 C -0.031857 -0.061759 -0.003954 0.006449 2 C 0.381522 0.326081 -0.037533 -0.032938 3 H -0.003128 0.004101 -0.000216 -0.000255 4 H 0.005308 -0.003687 0.005091 -0.000029 5 H -0.006379 0.004591 -0.000695 -0.000093 6 H -0.052980 -0.047815 -0.005596 -0.003385 7 H 0.614645 -0.044480 0.006940 -0.003411 8 N -0.044480 6.913956 0.308157 0.305699 9 H 0.006940 0.308157 0.467107 -0.033242 10 H -0.003411 0.305699 -0.033242 0.470649 Mulliken atomic charges: 1 1 C -0.433329 2 C -0.126803 3 H 0.134207 4 H 0.142129 5 H 0.164510 6 H 0.105810 7 H 0.133821 8 N -0.704842 9 H 0.293941 10 H 0.290556 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.007517 2 C 0.112828 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 N -0.120345 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.063935 2 C 0.423035 3 H -0.032127 4 H -0.030205 5 H -0.010047 6 H -0.140151 7 H -0.068137 8 N -0.431856 9 H 0.117355 10 H 0.108199 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.008445 2 C 0.214747 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 N -0.206302 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 208.5114 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2594 Y= 0.4915 Z= 1.2244 Tot= 1.3446 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.9736 YY= -20.5816 ZZ= -21.0636 XY= 0.8326 XZ= 1.7665 YZ= -1.7111 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2326 YY= -0.3753 ZZ= -0.8573 XY= 0.8326 XZ= 1.7665 YZ= -1.7111 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 9.3877 YYY= -1.1309 ZZZ= 0.8957 XYY= 1.1573 XXY= 1.6841 XXZ= 2.0959 XZZ= 0.2824 YZZ= -0.4905 YYZ= 1.1563 XYZ= -2.0370 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -160.4181 YYYY= -61.6405 ZZZZ= -37.2033 XXXY= 0.6080 XXXZ= 2.7637 YYYX= -0.9899 YYYZ= -2.8494 ZZZX= 2.2831 ZZZY= -1.6579 XXYY= -38.5889 XXZZ= -36.6108 YYZZ= -15.3239 XXYZ= -2.6534 YYXZ= 1.7044 ZZXY= 0.6229 N-N= 8.268629920339D+01 E-N=-4.786499737868D+02 KE= 1.338316788904D+02 Exact polarizability: 33.239 -0.423 29.401 -0.186 -1.146 26.811 Approx polarizability: 39.171 -1.121 38.477 -0.816 -1.783 35.932 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000233452 -0.000161772 0.000074162 2 6 0.000216233 -0.000687465 -0.000027108 3 1 -0.000106113 0.000066550 0.000004248 4 1 -0.000004702 0.000086642 -0.000239787 5 1 -0.000035540 -0.000037593 0.000155984 6 1 -0.000018437 0.000238967 0.000323239 7 1 0.000115871 0.000138408 -0.000245908 8 7 -0.000243520 0.000769191 0.000445733 9 1 -0.000123171 -0.000236165 -0.000446297 10 1 -0.000034073 -0.000176762 -0.000044265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000769191 RMS 0.000266028 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. 59 basis functions, 112 primitive gaussians, 59 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.6862992034 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 59 RedAO= T NBF= 59 NBsUse= 59 1.00D-06 NBFU= 59 The nuclear repulsion energy is now 82.6862992034 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= 2213329. SCF Done: E(RB+HF-LYP) = -135.170565892 A.U. after 8 cycles Convg = 0.7738D-08 -V/T = 2.0100 S**2 = 0.0000 Range of M.O.s used for correlation: 1 59 NBasis= 59 NAE= 13 NBE= 13 NFC= 0 NFV= 0 NROrb= 59 NOA= 13 NOB= 13 NVA= 46 NVB= 46 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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= 1997688. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 2 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 4.54D-16 Conv= 1.00D-12. Inverted reduced A of dimension 29 with in-core refinement. Isotropic polarizability for W= 0.000000 29.76 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.30706 -10.20179 -10.17010 -0.87213 -0.72365 Alpha occ. eigenvalues -- -0.59715 -0.48080 -0.45577 -0.41691 -0.36352 Alpha occ. eigenvalues -- -0.35616 -0.34030 -0.22918 Alpha virt. eigenvalues -- 0.08330 0.12968 0.13944 0.16525 0.17377 Alpha virt. eigenvalues -- 0.18790 0.19858 0.23886 0.25452 0.53242 Alpha virt. eigenvalues -- 0.55206 0.56478 0.58238 0.67220 0.67583 Alpha virt. eigenvalues -- 0.74051 0.81093 0.85512 0.88633 0.88818 Alpha virt. eigenvalues -- 0.89587 0.93572 0.95636 0.97211 0.98942 Alpha virt. eigenvalues -- 1.07343 1.31887 1.47347 1.49123 1.57404 Alpha virt. eigenvalues -- 1.75742 1.86716 1.94544 1.96028 2.07009 Alpha virt. eigenvalues -- 2.15527 2.19566 2.31705 2.33782 2.38143 Alpha virt. eigenvalues -- 2.50325 2.59776 2.72174 3.77123 4.18695 Alpha virt. eigenvalues -- 4.41446 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.082420 0.381423 0.365828 0.375835 0.370875 -0.051617 2 C 0.381423 4.831452 -0.027230 -0.035503 -0.032594 0.374252 3 H 0.365828 -0.027230 0.572223 -0.031550 -0.026140 0.001175 4 H 0.375835 -0.035503 -0.031550 0.594862 -0.033766 -0.006062 5 H 0.370875 -0.032594 -0.026140 -0.033766 0.562735 0.006266 6 H -0.051617 0.374252 0.001175 -0.006062 0.006266 0.664783 7 H -0.031636 0.384626 -0.003042 0.005298 -0.006332 -0.049694 8 N -0.061639 0.323035 0.003991 -0.003796 0.004786 -0.047468 9 H -0.004091 -0.038225 -0.000229 0.005402 -0.000726 -0.005621 10 H 0.006389 -0.032711 -0.000244 -0.000037 -0.000094 -0.003101 7 8 9 10 1 C -0.031636 -0.061639 -0.004091 0.006389 2 C 0.384626 0.323035 -0.038225 -0.032711 3 H -0.003042 0.003991 -0.000229 -0.000244 4 H 0.005298 -0.003796 0.005402 -0.000037 5 H -0.006332 0.004786 -0.000726 -0.000094 6 H -0.049694 -0.047468 -0.005621 -0.003101 7 H 0.593708 -0.043510 0.006924 -0.003389 8 N -0.043510 6.924244 0.304758 0.307971 9 H 0.006924 0.304758 0.480623 -0.033526 10 H -0.003389 0.307971 -0.033526 0.462429 Mulliken atomic charges: 1 1 C -0.433786 2 C -0.128524 3 H 0.145219 4 H 0.129316 5 H 0.154989 6 H 0.117086 7 H 0.147046 8 N -0.712371 9 H 0.284712 10 H 0.296313 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.004262 2 C 0.135609 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 N -0.131346 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.068119 2 C 0.411538 3 H -0.024031 4 H -0.041308 5 H -0.018354 6 H -0.126861 7 H -0.055473 8 N -0.434181 9 H 0.106512 10 H 0.114039 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.015573 2 C 0.229203 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 N -0.213630 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 208.4797 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2556 Y= 0.7737 Z= 1.2130 Tot= 1.4613 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.9602 YY= -20.5472 ZZ= -21.0689 XY= 0.7856 XZ= 1.7411 YZ= -1.6801 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2319 YY= -0.3551 ZZ= -0.8768 XY= 0.7856 XZ= 1.7411 YZ= -1.6801 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 9.3129 YYY= -0.4318 ZZZ= 0.9082 XYY= 1.1861 XXY= 2.1884 XXZ= 2.0725 XZZ= 0.3323 YZZ= -0.1803 YYZ= 1.1138 XYZ= -2.0281 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -159.8107 YYYY= -61.3708 ZZZZ= -37.2008 XXXY= 0.3408 XXXZ= 2.6796 YYYX= -1.0855 YYYZ= -2.7747 ZZZX= 2.2212 ZZZY= -1.5753 XXYY= -38.7520 XXZZ= -36.7454 YYZZ= -15.2570 XXYZ= -2.6001 YYXZ= 1.6848 ZZXY= 0.5500 N-N= 8.268629920339D+01 E-N=-4.786580218338D+02 KE= 1.338313107169D+02 Exact polarizability: 33.098 -0.366 29.352 -0.133 -1.232 26.828 Approx polarizability: 38.992 -1.031 38.390 -0.746 -1.926 35.957 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000108547 0.000219216 -0.000049823 2 6 -0.000469769 0.000681893 0.000197585 3 1 0.000180135 -0.000048507 -0.000043233 4 1 -0.000023347 -0.000151467 0.000226488 5 1 -0.000095533 -0.000057434 -0.000179022 6 1 0.000107864 -0.000216413 -0.000343474 7 1 0.000055281 -0.000204428 0.000199395 8 7 0.000414661 -0.000757868 -0.000295922 9 1 -0.000033404 0.000363246 0.000295356 10 1 -0.000244436 0.000171762 -0.000007349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000757868 RMS 0.000279731 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. 59 basis functions, 112 primitive gaussians, 59 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.6862992034 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 59 RedAO= T NBF= 59 NBsUse= 59 1.00D-06 NBFU= 59 The nuclear repulsion energy is now 82.6862992034 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= 2213329. SCF Done: E(RB+HF-LYP) = -135.169184830 A.U. after 8 cycles Convg = 0.9024D-08 -V/T = 2.0100 S**2 = 0.0000 Range of M.O.s used for correlation: 1 59 NBasis= 59 NAE= 13 NBE= 13 NFC= 0 NFV= 0 NROrb= 59 NOA= 13 NOB= 13 NVA= 46 NVB= 46 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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= 1997688. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 2 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 4.45D-16 Conv= 1.00D-12. Inverted reduced A of dimension 29 with in-core refinement. Isotropic polarizability for W= 0.000000 29.81 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.30699 -10.20353 -10.16955 -0.87253 -0.72381 Alpha occ. eigenvalues -- -0.59782 -0.48097 -0.45676 -0.41706 -0.36340 Alpha occ. eigenvalues -- -0.35628 -0.34079 -0.22882 Alpha virt. eigenvalues -- 0.08221 0.12976 0.13887 0.16275 0.17299 Alpha virt. eigenvalues -- 0.18740 0.19903 0.23850 0.25357 0.53179 Alpha virt. eigenvalues -- 0.55301 0.56452 0.58074 0.67184 0.67511 Alpha virt. eigenvalues -- 0.74189 0.81034 0.85334 0.88600 0.88924 Alpha virt. eigenvalues -- 0.89589 0.93605 0.95590 0.97101 0.99071 Alpha virt. eigenvalues -- 1.07259 1.31911 1.47290 1.49097 1.57322 Alpha virt. eigenvalues -- 1.75748 1.86685 1.94505 1.96002 2.06949 Alpha virt. eigenvalues -- 2.15520 2.19588 2.31694 2.33720 2.38110 Alpha virt. eigenvalues -- 2.50335 2.59721 2.72124 3.77152 4.18676 Alpha virt. eigenvalues -- 4.41357 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.081247 0.381629 0.363979 0.375796 0.373944 -0.052839 2 C 0.381629 4.834360 -0.027853 -0.035742 -0.031916 0.368464 3 H 0.363979 -0.027853 0.580843 -0.032326 -0.025544 0.001318 4 H 0.375796 -0.035742 -0.032326 0.595262 -0.032509 -0.006180 5 H 0.373944 -0.031916 -0.025544 -0.032509 0.544302 0.006270 6 H -0.052839 0.368464 0.001318 -0.006180 0.006270 0.688703 7 H -0.031118 0.384723 -0.003116 0.005308 -0.006240 -0.051536 8 N -0.061516 0.325374 0.004053 -0.003832 0.004599 -0.048292 9 H -0.004103 -0.038133 -0.000231 0.005360 -0.000719 -0.005834 10 H 0.006417 -0.032725 -0.000250 -0.000035 -0.000089 -0.003298 7 8 9 10 1 C -0.031118 -0.061516 -0.004103 0.006417 2 C 0.384723 0.325374 -0.038133 -0.032725 3 H -0.003116 0.004053 -0.000231 -0.000250 4 H 0.005308 -0.003832 0.005360 -0.000035 5 H -0.006240 0.004599 -0.000719 -0.000089 6 H -0.051536 -0.048292 -0.005834 -0.003298 7 H 0.594365 -0.043320 0.006947 -0.003380 8 N -0.043320 6.914517 0.304876 0.306911 9 H 0.006947 0.304876 0.480620 -0.033641 10 H -0.003380 0.306911 -0.033641 0.466477 Mulliken atomic charges: 1 1 C -0.433435 2 C -0.128181 3 H 0.139127 4 H 0.128899 5 H 0.167903 6 H 0.103224 7 H 0.147364 8 N -0.703370 9 H 0.284857 10 H 0.293612 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.002493 2 C 0.122407 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 N -0.124901 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.065887 2 C 0.418201 3 H -0.028485 4 H -0.041084 5 H -0.007768 6 H -0.140887 7 H -0.056272 8 N -0.427832 9 H 0.107020 10 H 0.111220 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.011450 2 C 0.221042 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 N -0.209592 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 208.5103 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2583 Y= 0.6384 Z= 1.0899 Tot= 1.2893 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.9619 YY= -20.5796 ZZ= -21.0760 XY= 0.8195 XZ= 1.7888 YZ= -1.6988 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2439 YY= -0.3738 ZZ= -0.8702 XY= 0.8195 XZ= 1.7888 YZ= -1.6988 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 9.3660 YYY= -0.7455 ZZZ= 0.6302 XYY= 1.1635 XXY= 1.9462 XXZ= 1.8967 XZZ= 0.2865 YZZ= -0.3492 YYZ= 0.9509 XYZ= -2.0659 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -160.1052 YYYY= -61.5522 ZZZZ= -37.2412 XXXY= 0.5102 XXXZ= 2.8383 YYYX= -1.0201 YYYZ= -2.8629 ZZZX= 2.3486 ZZZY= -1.6378 XXYY= -38.7030 XXZZ= -36.6660 YYZZ= -15.3276 XXYZ= -2.5335 YYXZ= 1.7363 ZZXY= 0.6103 N-N= 8.268629920339D+01 E-N=-4.786489418365D+02 KE= 1.338323008595D+02 Exact polarizability: 33.182 -0.421 29.419 -0.177 -1.197 26.843 Approx polarizability: 39.099 -1.111 38.494 -0.805 -1.866 35.993 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000194103 0.000054379 -0.000193702 2 6 -0.000017538 -0.000207826 -0.000585751 3 1 0.000022865 0.000026950 -0.000138987 4 1 0.000019020 -0.000227402 0.000138725 5 1 -0.000071833 0.000115033 0.000148303 6 1 0.000038767 0.000269010 0.000349748 7 1 0.000063653 -0.000235139 0.000118967 8 7 -0.000018100 0.000369149 0.000828065 9 1 -0.000124788 -0.000104842 -0.000161554 10 1 -0.000106149 -0.000059312 -0.000503815 ------------------------------------------------------------------- Cartesian Forces: Max 0.000828065 RMS 0.000258862 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. 59 basis functions, 112 primitive gaussians, 59 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.6862992034 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 59 RedAO= T NBF= 59 NBsUse= 59 1.00D-06 NBFU= 59 The nuclear repulsion energy is now 82.6862992034 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= 2213329. SCF Done: E(RB+HF-LYP) = -135.170997111 A.U. after 8 cycles Convg = 0.8831D-08 -V/T = 2.0100 S**2 = 0.0000 Range of M.O.s used for correlation: 1 59 NBasis= 59 NAE= 13 NBE= 13 NFC= 0 NFV= 0 NROrb= 59 NOA= 13 NOB= 13 NVA= 46 NVB= 46 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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= 1997688. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 2 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 5.71D-16 Conv= 1.00D-12. Inverted reduced A of dimension 29 with in-core refinement. Isotropic polarizability for W= 0.000000 29.76 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.30645 -10.20298 -10.16952 -0.87182 -0.72352 Alpha occ. eigenvalues -- -0.59743 -0.48067 -0.45597 -0.41637 -0.36349 Alpha occ. eigenvalues -- -0.35629 -0.34062 -0.22900 Alpha virt. eigenvalues -- 0.08444 0.13001 0.13980 0.16507 0.17230 Alpha virt. eigenvalues -- 0.18905 0.19788 0.23880 0.25435 0.53218 Alpha virt. eigenvalues -- 0.55236 0.56508 0.58106 0.67197 0.67540 Alpha virt. eigenvalues -- 0.74129 0.80990 0.85488 0.88713 0.88839 Alpha virt. eigenvalues -- 0.89585 0.93728 0.95528 0.97233 0.99009 Alpha virt. eigenvalues -- 1.07337 1.31926 1.47312 1.49129 1.57357 Alpha virt. eigenvalues -- 1.75761 1.86736 1.94527 1.96009 2.06982 Alpha virt. eigenvalues -- 2.15532 2.19598 2.31703 2.33749 2.38140 Alpha virt. eigenvalues -- 2.50354 2.59750 2.72151 3.77174 4.18694 Alpha virt. eigenvalues -- 4.41392 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.081286 0.381532 0.364287 0.379444 0.370047 -0.051136 2 C 0.381532 4.831380 -0.027622 -0.034696 -0.033005 0.374795 3 H 0.364287 -0.027622 0.579110 -0.030745 -0.027017 0.001142 4 H 0.379444 -0.034696 -0.030745 0.575457 -0.032796 -0.005959 5 H 0.370047 -0.033005 -0.027017 -0.032796 0.567421 0.006287 6 H -0.051136 0.374795 0.001142 -0.005959 0.006287 0.661900 7 H -0.032387 0.381436 -0.003055 0.005299 -0.006474 -0.051101 8 N -0.061881 0.323825 0.004038 -0.003651 0.004780 -0.047000 9 H -0.003942 -0.037612 -0.000214 0.005131 -0.000702 -0.005391 10 H 0.006420 -0.032930 -0.000249 -0.000031 -0.000098 -0.003183 7 8 9 10 1 C -0.032387 -0.061881 -0.003942 0.006420 2 C 0.381436 0.323825 -0.037612 -0.032930 3 H -0.003055 0.004038 -0.000214 -0.000249 4 H 0.005299 -0.003651 0.005131 -0.000031 5 H -0.006474 0.004780 -0.000702 -0.000098 6 H -0.051101 -0.047000 -0.005391 -0.003183 7 H 0.613958 -0.044678 0.006917 -0.003421 8 N -0.044678 6.923612 0.308037 0.306791 9 H 0.006917 0.308037 0.467098 -0.033124 10 H -0.003421 0.306791 -0.033124 0.466560 Mulliken atomic charges: 1 1 C -0.433672 2 C -0.127104 3 H 0.140326 4 H 0.142547 5 H 0.151558 6 H 0.119646 7 H 0.133505 8 N -0.713873 9 H 0.293802 10 H 0.293265 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000758 2 C 0.126047 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 N -0.126805 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.066178 2 C 0.416388 3 H -0.027654 4 H -0.030423 5 H -0.020668 6 H -0.126139 7 H -0.067335 8 N -0.438243 9 H 0.116868 10 H 0.111028 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.012567 2 C 0.222914 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 N -0.210347 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 208.4807 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2567 Y= 0.6270 Z= 1.3476 Tot= 1.5083 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.9715 YY= -20.5490 ZZ= -21.0570 XY= 0.7985 XZ= 1.7186 YZ= -1.6928 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2210 YY= -0.3565 ZZ= -0.8645 XY= 0.7985 XZ= 1.7186 YZ= -1.6928 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 9.3341 YYY= -0.8169 ZZZ= 1.1738 XYY= 1.1799 XXY= 1.9269 XXZ= 2.2721 XZZ= 0.3285 YZZ= -0.3215 YYZ= 1.3193 XYZ= -1.9991 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -160.1182 YYYY= -61.4582 ZZZZ= -37.1650 XXXY= 0.4376 XXXZ= 2.6043 YYYX= -1.0558 YYYZ= -2.7621 ZZZX= 2.1550 ZZZY= -1.5965 XXYY= -38.6372 XXZZ= -36.6906 YYZZ= -15.2538 XXYZ= -2.7203 YYXZ= 1.6525 ZZXY= 0.5623 N-N= 8.268629920339D+01 E-N=-4.786590408852D+02 KE= 1.338306798804D+02 Exact polarizability: 33.154 -0.368 29.333 -0.142 -1.180 26.795 Approx polarizability: 39.062 -1.042 38.371 -0.756 -1.843 35.896 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000143920 0.000011465 0.000226912 2 6 -0.000235779 0.000197667 0.000748531 3 1 0.000052851 -0.000020370 0.000099367 4 1 -0.000046235 0.000173213 -0.000143381 5 1 -0.000059380 -0.000205322 -0.000188242 6 1 0.000051405 -0.000255069 -0.000355551 7 1 0.000107116 0.000157791 -0.000172806 8 7 0.000192081 -0.000350462 -0.000681855 9 1 -0.000031579 0.000243863 0.000015472 10 1 -0.000174401 0.000047224 0.000451552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000748531 RMS 0.000261817 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 3 J= 1 Difference= 1.1831674182D-04 Isotropic polarizability= 29.79 Bohr**3. 1 2 3 1 0.331693D+02 2 -0.394301D+00 0.293755D+02 3 -0.159429D+00 -0.118848D+01 0.268187D+02 Max difference between analytic and numerical dipole moments: I= 2 Difference= 7.8424278745D-06 Max difference between off-diagonal polar derivs: MXY= 3 2 M= 5 D= 2.2126350825D-04 Max difference in off-diagonal hyperpolarizabilities= 3.3094262262D-03 YXX Final packed hyperpolarizability: K= 1 block: 1 1 -0.577306D+01 K= 2 block: 1 2 1 0.372392D+02 2 -0.153160D+02 0.129508D+02 K= 3 block: 1 2 3 1 0.752920D+01 2 -0.140078D+02 0.227020D+02 3 -0.934849D+01 -0.435583D+01 0.126772D+02 Full mass-weighted force constant matrix: Low frequencies --- -28.7812 -11.8919 0.0006 0.0009 0.0010 9.4990 Low frequencies --- 247.8230 285.3610 414.2108 Diagonal vibrational polarizability: 10.0353538 10.5758052 6.8222718 Diagonal vibrational hyperpolarizability: 12.6693720 -61.7982461 -22.5420211 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 -- 247.8213 285.3467 414.2105 Red. masses -- 1.0712 1.1230 2.3242 Frc consts -- 0.0388 0.0539 0.2349 IR Inten -- 21.9442 26.7979 11.3656 Raman Activ -- 0.9983 1.3537 0.5985 Depolar (P) -- 0.7500 0.7304 0.6510 Depolar (U) -- 0.8571 0.8442 0.7886 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.02 0.03 -0.02 0.03 0.18 -0.05 -0.02 2 6 0.00 0.01 0.02 0.00 0.04 -0.08 0.01 0.17 0.05 3 1 0.00 0.02 -0.43 0.01 -0.10 0.39 -0.07 -0.36 -0.12 4 1 -0.18 0.29 0.28 0.29 -0.19 -0.11 0.37 -0.07 -0.03 5 1 0.24 -0.34 0.20 -0.17 0.17 -0.07 0.50 -0.09 -0.01 6 1 0.01 -0.04 0.05 -0.01 0.11 -0.12 0.05 0.13 0.07 7 1 -0.03 0.05 0.06 -0.02 -0.03 -0.14 0.04 0.17 0.05 8 7 0.00 0.03 -0.06 -0.01 0.01 0.02 -0.21 -0.07 0.00 9 1 -0.23 -0.30 -0.31 -0.39 -0.28 -0.19 -0.20 0.08 0.12 10 1 0.02 -0.03 0.39 0.03 -0.09 0.56 -0.04 -0.32 -0.36 4 5 6 A A A Frequencies -- 814.3048 881.8396 914.1901 Red. masses -- 1.0854 1.5803 1.7136 Frc consts -- 0.4240 0.7240 0.8438 IR Inten -- 19.0895 98.7543 30.9968 Raman Activ -- 0.9104 5.1859 6.5449 Depolar (P) -- 0.7378 0.4478 0.4606 Depolar (U) -- 0.8491 0.6186 0.6307 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.04 -0.08 0.01 0.04 0.18 0.04 0.02 2 6 0.01 -0.01 0.07 -0.03 0.09 0.02 -0.05 -0.12 -0.02 3 1 0.03 0.05 -0.16 -0.30 -0.26 -0.13 0.40 0.34 -0.02 4 1 -0.33 -0.23 -0.19 -0.03 -0.16 -0.12 -0.10 0.03 -0.01 5 1 0.28 0.27 -0.14 0.30 0.11 -0.04 0.08 0.17 -0.04 6 1 0.14 0.43 -0.21 0.30 0.07 0.00 0.02 -0.15 0.00 7 1 -0.20 -0.38 -0.28 -0.10 0.05 -0.01 -0.23 -0.09 0.01 8 7 -0.01 0.03 0.00 0.10 -0.11 -0.09 -0.09 0.00 -0.04 9 1 0.07 -0.19 -0.19 -0.05 0.38 0.37 -0.11 0.35 0.27 10 1 0.03 -0.04 -0.10 -0.09 0.20 0.44 -0.31 0.35 0.34 7 8 9 A A A Frequencies -- 1016.5071 1107.6793 1167.8219 Red. masses -- 1.3219 2.3125 1.6045 Frc consts -- 0.8047 1.6717 1.2893 IR Inten -- 1.1712 8.8228 16.9170 Raman Activ -- 1.3590 6.5079 4.6074 Depolar (P) -- 0.3730 0.6990 0.2255 Depolar (U) -- 0.5433 0.8228 0.3681 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.12 -0.02 -0.10 -0.03 0.01 -0.01 0.09 0.09 2 6 -0.08 -0.07 0.02 0.24 -0.09 -0.03 -0.04 -0.09 -0.14 3 1 -0.24 -0.25 0.05 -0.24 -0.21 -0.05 -0.19 -0.13 -0.17 4 1 0.46 0.12 0.02 -0.02 -0.13 -0.07 0.05 -0.16 -0.13 5 1 0.23 -0.04 0.06 0.05 -0.07 0.02 0.47 0.21 -0.01 6 1 -0.10 0.07 -0.07 0.56 -0.10 -0.02 0.13 -0.45 0.07 7 1 0.25 -0.20 -0.09 0.47 -0.04 0.01 -0.31 0.22 0.14 8 7 0.00 -0.03 0.01 -0.15 0.11 0.01 0.03 0.05 0.07 9 1 0.38 -0.26 -0.20 -0.08 0.14 0.03 -0.16 -0.08 -0.06 10 1 -0.24 0.34 0.04 -0.28 0.30 0.13 0.18 -0.22 -0.22 10 11 12 A A A Frequencies -- 1281.5378 1346.8349 1423.2111 Red. masses -- 1.4056 1.1727 1.2409 Frc consts -- 1.3601 1.2533 1.4809 IR Inten -- 0.7414 6.8124 2.2320 Raman Activ -- 4.6427 14.9200 1.2164 Depolar (P) -- 0.7287 0.6772 0.5465 Depolar (U) -- 0.8431 0.8075 0.7068 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.07 0.10 0.02 -0.03 -0.05 0.08 0.07 0.01 2 6 -0.03 0.09 -0.10 -0.04 0.06 -0.02 0.09 0.02 -0.01 3 1 0.14 0.12 -0.17 0.09 0.05 0.04 -0.30 -0.41 -0.11 4 1 -0.34 -0.20 -0.06 0.01 0.11 0.08 -0.35 -0.14 -0.19 5 1 0.07 0.25 -0.09 -0.18 -0.05 -0.03 -0.41 -0.15 0.15 6 1 -0.19 -0.10 0.03 0.73 -0.07 0.02 -0.31 -0.04 0.03 7 1 0.54 0.27 0.08 -0.39 0.15 0.04 -0.39 0.05 0.00 8 7 -0.01 -0.05 0.02 -0.01 -0.03 0.06 -0.02 -0.03 0.01 9 1 0.30 -0.21 -0.14 0.25 -0.24 -0.14 0.11 -0.07 -0.04 10 1 -0.20 0.25 0.02 -0.15 0.20 -0.04 -0.13 0.15 0.02 13 14 15 A A A Frequencies -- 1452.7829 1519.9966 1528.4940 Red. masses -- 1.4184 1.0425 1.0407 Frc consts -- 1.7638 1.4191 1.4325 IR Inten -- 19.2543 4.6218 2.8421 Raman Activ -- 6.5284 19.1725 29.5240 Depolar (P) -- 0.6854 0.7457 0.7479 Depolar (U) -- 0.8134 0.8544 0.8558 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.03 0.00 0.00 0.02 -0.05 0.02 -0.04 -0.01 2 6 0.14 0.04 -0.02 0.00 0.00 -0.02 0.02 0.02 0.00 3 1 0.16 0.30 0.02 0.02 -0.05 0.70 -0.17 -0.28 0.10 4 1 0.35 0.02 0.07 -0.47 0.07 -0.01 -0.17 0.44 0.40 5 1 0.35 0.06 -0.08 0.44 -0.26 0.09 0.01 0.47 -0.29 6 1 -0.43 -0.04 0.05 -0.03 0.03 -0.03 -0.06 -0.27 0.16 7 1 -0.52 0.07 -0.01 0.01 0.08 0.05 -0.03 -0.23 -0.21 8 7 -0.03 -0.04 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 9 1 0.20 -0.09 -0.04 -0.01 -0.02 -0.01 -0.02 0.01 0.00 10 1 -0.17 0.19 0.07 -0.03 0.05 -0.01 0.00 0.01 -0.01 16 17 18 A A A Frequencies -- 1550.3056 1697.4341 2948.2636 Red. masses -- 1.0906 1.0890 1.0747 Frc consts -- 1.5443 1.8487 5.5040 IR Inten -- 0.6457 25.9493 102.3642 Raman Activ -- 3.6938 9.7455 115.8253 Depolar (P) -- 0.6137 0.6716 0.3050 Depolar (U) -- 0.7606 0.8035 0.4675 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.08 0.01 0.00 0.01 0.02 0.00 -0.05 -0.06 3 1 0.09 0.14 0.02 0.02 0.03 -0.03 0.03 -0.03 0.00 4 1 0.02 -0.21 -0.20 0.04 -0.02 0.00 0.00 0.02 -0.02 5 1 0.03 -0.26 0.15 -0.01 -0.01 0.00 0.00 -0.02 -0.03 6 1 0.05 -0.52 0.34 -0.03 0.01 0.03 0.03 0.49 0.86 7 1 0.06 -0.44 -0.44 0.03 -0.04 -0.03 0.00 0.06 -0.10 8 7 0.00 0.01 0.00 0.07 -0.03 0.02 0.00 0.00 0.00 9 1 0.04 0.00 -0.01 -0.69 -0.12 -0.05 0.01 0.01 0.00 10 1 0.02 -0.03 0.02 -0.27 0.47 -0.43 -0.01 -0.01 0.01 19 20 21 A A A Frequencies -- 3044.1610 3063.4863 3108.2717 Red. masses -- 1.0397 1.0855 1.0993 Frc consts -- 5.6765 6.0024 6.2578 IR Inten -- 18.8328 31.5094 51.4192 Raman Activ -- 125.4964 85.9892 51.3825 Depolar (P) -- 0.0330 0.5919 0.4987 Depolar (U) -- 0.0639 0.7437 0.6655 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 -0.02 -0.01 0.01 -0.01 -0.04 0.06 -0.05 2 6 0.00 -0.01 0.01 0.00 -0.05 0.07 0.00 0.01 -0.02 3 1 -0.38 0.30 0.03 0.16 -0.13 -0.02 0.54 -0.40 -0.06 4 1 -0.03 -0.49 0.55 0.00 -0.03 0.03 -0.04 -0.42 0.47 5 1 -0.01 -0.20 -0.38 0.00 0.09 0.16 0.00 0.15 0.24 6 1 0.00 0.01 0.01 -0.01 -0.06 -0.06 0.00 0.02 0.02 7 1 0.00 0.10 -0.11 0.02 0.63 -0.71 -0.01 -0.15 0.17 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 -0.01 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 3132.2183 3452.4899 3537.4847 Red. masses -- 1.1028 1.0500 1.0918 Frc consts -- 6.3747 7.3739 8.0501 IR Inten -- 32.7731 3.2157 1.4057 Raman Activ -- 57.5852 115.1937 77.2611 Depolar (P) -- 0.7372 0.1167 0.7033 Depolar (U) -- 0.8487 0.2091 0.8258 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 0.07 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.40 -0.31 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.11 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.04 -0.41 -0.73 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.03 -0.05 0.00 0.00 -0.01 0.00 0.00 0.00 7 1 0.00 0.03 -0.04 0.00 0.01 -0.01 0.00 -0.01 0.01 8 7 0.00 0.00 0.00 0.04 -0.01 0.04 0.04 0.06 -0.03 9 1 0.00 0.00 0.00 -0.01 0.51 -0.56 0.03 -0.41 0.50 10 1 0.00 0.00 0.00 -0.54 -0.35 0.02 -0.64 -0.40 -0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 45.05785 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 55.43135 203.14282 231.29864 X 0.99969 0.02007 0.01472 Y -0.01915 0.99800 -0.06024 Z -0.01590 0.05993 0.99808 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.56254 0.42637 0.37447 Rotational constants (GHZ): 32.55813 8.88410 7.80265 Zero-point vibrational energy 244855.8 (Joules/Mol) 58.52194 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 356.56 410.55 595.96 1171.60 1268.77 (Kelvin) 1315.31 1462.53 1593.70 1680.23 1843.84 1937.79 2047.68 2090.23 2186.93 2199.16 2230.54 2442.23 4241.89 4379.86 4407.67 4472.10 4506.56 4967.36 5089.65 Zero-point correction= 0.093261 (Hartree/Particle) Thermal correction to Energy= 0.097628 Thermal correction to Enthalpy= 0.098572 Thermal correction to Gibbs Free Energy= 0.067796 Sum of electronic and zero-point Energies= -135.076782 Sum of electronic and thermal Energies= -135.072415 Sum of electronic and thermal Enthalpies= -135.071471 Sum of electronic and thermal Free Energies= -135.102247 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 61.262 14.070 64.774 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.342 Rotational 0.889 2.981 22.481 Vibrational 59.485 8.108 4.951 Vibration 1 0.661 1.766 1.746 Vibration 2 0.683 1.701 1.501 Vibration 3 0.778 1.439 0.912 Q Log10(Q) Ln(Q) Total Bot 0.654982D-31 -31.183771 -71.803286 Total V=0 0.516489D+12 11.713061 26.970320 Vib (Bot) 0.301583D-42 -42.520593 -97.907283 Vib (Bot) 1 0.788360D+00 -0.103275 -0.237800 Vib (Bot) 2 0.671868D+00 -0.172716 -0.397693 Vib (Bot) 3 0.425782D+00 -0.370813 -0.853828 Vib (V=0) 0.237815D+01 0.376239 0.866322 Vib (V=0) 1 0.143355D+01 0.156412 0.360153 Vib (V=0) 2 0.133750D+01 0.126294 0.290803 Vib (V=0) 3 0.115673D+01 0.063231 0.145594 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.118881D+08 7.075111 16.291045 Rotational 0.182689D+05 4.261711 9.812953 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000070912 0.000010650 0.000155796 2 6 0.000074285 0.000085390 -0.000102918 3 1 -0.000018097 -0.000020615 0.000033561 4 1 -0.000013020 -0.000008910 -0.000024773 5 1 0.000000657 -0.000007736 -0.000077782 6 1 -0.000022733 -0.000014474 0.000039311 7 1 -0.000082125 -0.000020120 0.000047682 8 7 -0.000042132 0.000079827 0.000078826 9 1 0.000102237 -0.000079906 -0.000028465 10 1 0.000071840 -0.000024108 -0.000121236 ------------------------------------------------------------------- Cartesian Forces: Max 0.000155796 RMS 0.000064759 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000071( 1) 0.000011( 11) 0.000156( 21) 2 C 0.000074( 2) 0.000085( 12) -0.000103( 22) 3 H -0.000018( 3) -0.000021( 13) 0.000034( 23) 4 H -0.000013( 4) -0.000009( 14) -0.000025( 24) 5 H 0.000001( 5) -0.000008( 15) -0.000078( 25) 6 H -0.000023( 6) -0.000014( 16) 0.000039( 26) 7 H -0.000082( 7) -0.000020( 17) 0.000048( 27) 8 N -0.000042( 8) 0.000080( 18) 0.000079( 28) 9 H 0.000102( 9) -0.000080( 19) -0.000028( 29) 10 H 0.000072( 10) -0.000024( 20) -0.000121( 30) ------------------------------------------------------------------------ Internal Forces: Max 0.000155796 RMS 0.000064759 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 --- 0.00278 0.00366 0.01481 0.03063 0.04313 Eigenvalues --- 0.04935 0.06375 0.07891 0.08936 0.10664 Eigenvalues --- 0.11680 0.12557 0.15731 0.18041 0.18390 Eigenvalues --- 0.27815 0.42568 0.58056 0.68883 0.75668 Eigenvalues --- 0.78286 0.81401 0.85396 0.97612 Angle between quadratic step and forces= 66.95 degrees. Linear search not attempted -- first point. TrRot= 0.000011 0.000003 0.000052 -0.000007 0.000021 -0.000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.91643 -0.00007 0.00000 -0.00043 -0.00046 0.91597 Y1 -0.00785 0.00001 0.00000 0.00004 0.00003 -0.00782 Z1 -2.22099 0.00016 0.00000 0.00040 0.00043 -2.22056 X2 0.83479 0.00007 0.00000 0.00016 0.00019 0.83497 Y2 0.08285 0.00009 0.00000 -0.00022 -0.00023 0.08262 Z2 0.66252 -0.00010 0.00000 -0.00002 0.00001 0.66253 X3 2.86060 -0.00002 0.00000 -0.00056 -0.00061 2.85999 Y3 0.15677 -0.00002 0.00000 0.00135 0.00132 0.15808 Z3 -2.91538 0.00003 0.00000 0.00051 0.00050 -2.91488 X4 -0.17813 -0.00001 0.00000 -0.00144 -0.00148 -0.17961 Y4 1.55008 -0.00001 0.00000 -0.00062 -0.00061 1.54947 Z4 -3.04473 -0.00002 0.00000 0.00038 0.00044 -3.04429 X5 0.10940 0.00000 0.00000 0.00100 0.00092 0.11032 Y5 -1.78424 -0.00001 0.00000 -0.00019 -0.00018 -1.78442 Z5 -2.90833 -0.00008 0.00000 -0.00098 -0.00093 -2.90926 X6 1.73897 -0.00002 0.00000 0.00033 0.00039 1.73936 Y6 1.84916 -0.00001 0.00000 -0.00062 -0.00064 1.84852 Z6 1.31883 0.00004 0.00000 0.00072 0.00074 1.31956 X7 1.96703 -0.00008 0.00000 -0.00114 -0.00112 1.96591 Y7 -1.47549 -0.00002 0.00000 -0.00088 -0.00090 -1.47639 Z7 1.43023 0.00005 0.00000 0.00052 0.00053 1.43076 X8 -1.76732 -0.00004 0.00000 0.00028 0.00033 -1.76699 Y8 -0.25293 0.00008 0.00000 0.00017 0.00019 -0.25274 Z8 1.56751 0.00008 0.00000 -0.00004 0.00005 1.56756 X9 -2.83648 0.00010 0.00000 0.00073 0.00078 -2.83570 Y9 1.24918 -0.00008 0.00000 -0.00046 -0.00042 1.24877 Z9 1.00441 -0.00003 0.00000 -0.00164 -0.00152 1.00289 X10 -1.79746 0.00007 0.00000 0.00097 0.00105 -1.79641 Y10 -0.22497 -0.00002 0.00000 0.00142 0.00145 -0.22352 Z10 3.49321 -0.00012 0.00000 -0.00033 -0.00024 3.49297 Item Value Threshold Converged? Maximum Force 0.000156 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.001523 0.001800 YES RMS Displacement 0.000760 0.001200 YES Predicted change in Energy=-2.900772D-07 Optimization completed. -- Stationary point found. 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YOU GET OUT OF IT JUST WHAT YOU PUT INTO IT........... TOM LEHRER - (THE 3 IS SILENT) Job cpu time: 0 days 0 hours 7 minutes 31.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Fri Dec 17 00:33:45 2010.