Entering Gaussian System, Link 0=g03 Input=dmabn_mp2_tddft.com Output=dmabn_mp2_tddft.log Initial command: /usr/local/g03/l1.exe /scratch/Gau-6205.inp -scrdir=/scratch/ Entering Link 1 = /usr/local/g03/l1.exe PID= 6206. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, 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 FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- 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 D.01, 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, V. Bakken, 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., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevD.01 13-Oct-2005 17-Oct-2006 ****************************************** %rwf=/scratch/dmabn_mp2 %int=/scratch/dmabn_mp2 %d2e=/scratch/dmabn_mp2 %nosave %mem=100MW %chk=/scratch/dmabn_mp2 %nproc=4 Will use up to 4 processors via shared memory. Default route: MaxDisk=100GB ----------------------------------- # TD-B3LYP/6-31G* geom=(checkpoint) ----------------------------------- 1/29=2,38=1/1; 2/40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,8,3; 4//1; 5/5=2,38=5/2; 8/6=1,10=2,27=13421772800/1; 9/27=13421772800,42=1/14; 6/7=2,8=2,9=2,10=2/1; 99/5=1,9=1/99; -------------------------------------- dmabn - get the excited state energies -------------------------------------- Redundant internal coordinates taken from checkpoint file: /scratch/dmabn_mp2.chk Charge = 0 Multiplicity = 1 C,0,-0.0719305567,-0.0142993491,-0.0200550464 C,0,-0.0708740229,-0.571952803,1.2657705836 C,0,1.0797843767,-0.5474964858,2.0437655227 C,0,2.2742463087,0.0396650738,1.568937327 C,0,2.2528714432,0.6018762408,0.2726090622 C,0,1.1022471436,0.5774052516,-0.5054032532 H,0,-0.9774216401,-1.0273908371,1.6569926598 H,0,1.0336270766,-0.9824540985,3.0352794275 H,0,3.1358887051,1.0768326933,-0.1386327124 H,0,1.1125283341,1.0202606501,-1.4984183365 C,0,-1.2600212683,-0.0347912532,-0.8202551025 N,0,-2.2417748772,-0.0523177736,-1.481838416 N,0,3.4388429697,0.0223544891,2.3288832544 C,0,3.3144333355,-0.2461651848,3.754488521 H,0,4.3094947012,-0.2159525924,4.2001469794 H,0,2.9124776608,-1.2484042072,3.9202585882 H,0,2.6727064518,0.4815974707,4.2730939343 C,0,4.5115568961,0.9296212726,1.9465108278 H,0,5.3400990536,0.7986866958,2.6436686842 H,0,4.2036971376,1.9857802429,1.9579033615 H,0,4.8820737855,0.6834059234,0.948692556 Recover connectivity data from disk. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.071931 -0.014299 -0.020055 2 6 0 -0.070874 -0.571953 1.265771 3 6 0 1.079784 -0.547496 2.043766 4 6 0 2.274246 0.039665 1.568937 5 6 0 2.252871 0.601876 0.272609 6 6 0 1.102247 0.577405 -0.505403 7 1 0 -0.977422 -1.027391 1.656993 8 1 0 1.033627 -0.982454 3.035279 9 1 0 3.135889 1.076833 -0.138633 10 1 0 1.112528 1.020261 -1.498418 11 6 0 -1.260021 -0.034791 -0.820255 12 7 0 -2.241775 -0.052318 -1.481838 13 7 0 3.438843 0.022354 2.328883 14 6 0 3.314433 -0.246165 3.754489 15 1 0 4.309495 -0.215953 4.200147 16 1 0 2.912478 -1.248404 3.920259 17 1 0 2.672706 0.481597 4.273094 18 6 0 4.511557 0.929621 1.946511 19 1 0 5.340099 0.798687 2.643669 20 1 0 4.203697 1.985780 1.957903 21 1 0 4.882074 0.683406 0.948693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401544 0.000000 3 C 2.422829 1.389204 0.000000 4 C 2.834141 2.442453 1.413138 0.000000 5 C 2.422814 2.786402 2.415406 1.413154 0.000000 6 C 1.401560 2.415428 2.786426 2.442465 1.389186 7 H 2.158416 1.087339 2.147554 3.423406 3.873735 8 H 3.390376 2.125934 1.083706 2.175781 3.410133 9 H 3.390389 3.869647 3.410113 2.175762 1.083708 10 H 2.158429 3.402400 3.873758 3.423423 2.147549 11 C 1.432585 2.460512 3.733654 4.266712 3.733646 12 N 2.616578 3.540083 4.869070 5.450701 4.869076 13 N 4.224262 3.715040 2.443600 1.390720 2.443489 14 C 5.076259 4.214281 2.830376 2.437278 3.737589 15 H 6.086679 5.284405 3.897555 3.336291 4.508226 16 H 5.094681 4.050220 2.715007 2.755934 4.142942 17 H 5.119578 4.204901 2.926831 2.768851 4.024252 18 C 5.076093 4.869990 3.737432 2.437241 2.830375 19 H 6.086578 5.749425 4.508034 3.336258 3.897644 20 H 5.117971 5.029215 4.022896 2.767931 2.925941 21 H 5.095824 5.119390 4.143876 2.756786 2.715960 6 7 8 9 10 6 C 0.000000 7 H 3.402403 0.000000 8 H 3.869665 2.438444 0.000000 9 H 2.125946 4.956950 4.328266 0.000000 10 H 1.087339 4.303183 4.956966 2.438484 0.000000 11 C 2.460534 2.683631 4.585197 4.585231 2.683660 12 N 3.540121 3.521593 5.656657 5.656717 3.521654 13 N 3.714962 4.588768 2.700685 2.700433 4.588659 14 C 4.870186 4.840436 2.502291 4.115652 5.834831 15 H 5.749614 5.922630 3.560302 4.676928 6.649997 16 H 5.118300 4.505834 2.093800 4.683080 6.143998 17 H 5.030860 4.737559 2.522343 4.475732 6.002888 18 C 4.214182 5.834604 4.115513 2.502390 4.840366 19 H 5.284412 6.649749 4.676700 3.560493 5.922697 20 H 4.203616 6.001145 4.474427 2.522274 4.736424 21 H 4.051262 6.145096 4.683959 2.094331 4.506805 11 12 13 14 15 11 C 0.000000 12 N 1.183993 0.000000 13 N 5.656824 6.840804 0.000000 14 C 6.472912 7.637287 1.455998 0.000000 15 H 7.500451 8.673573 2.077607 1.090721 0.000000 16 H 6.430791 7.561719 2.103417 1.092489 1.759531 17 H 6.455634 7.586596 2.139585 1.100183 1.780723 18 C 6.472727 7.637098 1.456042 2.466650 2.536148 19 H 7.500336 8.673455 2.077632 2.535539 2.124679 20 H 6.453921 7.584839 2.139549 3.000015 3.144277 21 H 6.431976 7.562935 2.103528 3.345757 3.421790 16 17 18 19 20 16 H 0.000000 17 H 1.781822 0.000000 18 C 3.346122 2.999181 0.000000 19 H 3.422515 3.141744 1.090713 0.000000 20 H 3.997253 3.156993 1.100172 1.780695 0.000000 21 H 4.054800 3.996708 1.092495 1.759551 1.781819 21 21 H 0.000000 Stoichiometry C9H10N2 Framework group C1[X(C9H10N2)] Deg. of freedom 57 Full point group C1 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 -1.906658 -0.000008 -0.007641 2 6 0 -1.195764 -1.207710 -0.027902 3 6 0 0.192527 -1.207705 -0.078278 4 6 0 0.925783 -0.000005 -0.105783 5 6 0 0.192476 1.207701 -0.079070 6 6 0 -1.195797 1.207719 -0.028724 7 1 0 -1.735064 -2.151589 -0.004369 8 1 0 0.702057 -2.164140 -0.083709 9 1 0 0.702020 2.164125 -0.085498 10 1 0 -1.735130 2.151594 -0.005806 11 6 0 -3.338096 -0.000022 0.049686 12 7 0 -4.521167 -0.000056 0.096407 13 7 0 2.313049 0.000114 -0.203734 14 6 0 3.015852 -1.233323 0.119735 15 1 0 4.086565 -1.062482 0.001165 16 1 0 2.732723 -2.027245 -0.575287 17 1 0 2.824680 -1.578631 1.146682 18 6 0 3.015638 1.233327 0.121247 19 1 0 4.086505 1.062194 0.004581 20 1 0 2.822717 1.578362 1.147947 21 1 0 2.733989 2.027555 -0.574039 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4715614 0.5763696 0.4988955 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 185 basis functions, 348 primitive gaussians, 185 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 546.4040120774 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 185 RedAO= T NBF= 185 NBsUse= 185 1.00D-06 NBFU= 185 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) (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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. 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) = -458.461731669 A.U. after 16 cycles Convg = 0.3800D-08 -V/T = 2.0099 S**2 = 0.0000 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 12 185 NBasis= 185 NAE= 39 NBE= 39 NFC= 11 NFV= 0 NROrb= 174 NOA= 28 NOB= 28 NVA= 146 NVB= 146 Would need an additional 342403580 words for in-memory AO integral storage. Orbital symmetries: Occupied (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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) 12 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Iteration 1 Dimension 12 NMult 12 CISAX will form 12 AO SS matrices at one time. New state 1 was old state 2 New state 2 was old state 1 No map to state 3 Iteration 2 Dimension 18 NMult 18 Iteration 3 Dimension 24 NMult 24 Iteration 4 Dimension 30 NMult 30 Iteration 5 Dimension 36 NMult 36 No map to state 3 Iteration 6 Dimension 40 NMult 40 Iteration 7 Dimension 42 NMult 42 Iteration 8 Dimension 44 NMult 44 *********************************************************************** Excited states from singles matrix: *********************************************************************** Ground to excited state Transition electric dipole moments (Au): state X Y Z Osc. 1 0.0010 -0.4132 0.0001 0.0193 2 2.0867 -0.0001 0.0366 0.5067 3 0.0005 0.7395 -0.0002 0.0792 Ground to excited state transition velocity dipole Moments (Au): state X Y Z Osc. 1 -0.0002 0.0760 0.0000 0.0227 2 -0.3537 0.0000 -0.0077 0.4783 3 -0.0003 -0.1660 0.0002 0.0845 Ground to excited state transition magnetic dipole Moments (Au): state X Y Z 1 -0.0407 -0.0001 -0.6023 2 0.0002 0.1664 0.0001 3 0.0109 -0.0001 0.3375 <0|del|b> * (Au), Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state X Y Z R(velocity) 1 0.0000 0.0000 0.0000 0.0308 2 -0.0001 0.0000 0.0000 -0.1281 3 0.0000 0.0000 0.0001 0.0671 <0|r|b> * (Au), Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state X Y Z R(length) 1 0.0000 0.0000 -0.0001 0.0146 2 0.0005 0.0000 0.0000 -0.1196 3 0.0000 0.0000 -0.0001 0.0275 <0|del|b> * (Au) state X Y Z Osc.(frdel) 1 0.0000 -0.0314 0.0000 0.0209 2 -0.7381 0.0000 -0.0003 0.4923 3 0.0000 -0.1227 0.0000 0.0818 Ground to excited state transition densities written to RWF 633 Excitation energies and oscillator strengths: Excited State 1: Singlet-A 4.6069 eV 269.13 nm f=0.0193 38 -> 40 0.27608 39 -> 41 0.63980 This state for optimization and/or second-order correction. Copying the excited state density for this state as the 1-particle RhoCI density. Excited State 2: Singlet-A 4.7480 eV 261.13 nm f=0.5067 38 -> 41 -0.14439 39 -> 40 0.62968 Excited State 3: Singlet-A 5.9129 eV 209.68 nm f=0.0792 35 -> 41 0.10341 37 -> 41 -0.32996 38 -> 40 0.55625 39 -> 41 -0.17951 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -14.37154 -14.32292 -10.24704 -10.23057 -10.23056 Alpha occ. eigenvalues -- -10.22043 -10.21784 -10.21024 -10.21023 -10.20018 Alpha occ. eigenvalues -- -10.20018 -0.96531 -0.88514 -0.85836 -0.77316 Alpha occ. eigenvalues -- -0.76639 -0.73584 -0.68852 -0.62188 -0.60901 Alpha occ. eigenvalues -- -0.55944 -0.52273 -0.49856 -0.48163 -0.46598 Alpha occ. eigenvalues -- -0.44220 -0.43852 -0.42161 -0.41834 -0.39865 Alpha occ. eigenvalues -- -0.39717 -0.39041 -0.35762 -0.34430 -0.34067 Alpha occ. eigenvalues -- -0.31087 -0.28734 -0.26613 -0.21132 Alpha virt. eigenvalues -- -0.03036 -0.01470 0.04435 0.07061 0.08807 Alpha virt. eigenvalues -- 0.09207 0.10851 0.11214 0.13943 0.14526 Alpha virt. eigenvalues -- 0.15460 0.15950 0.16843 0.17811 0.18307 Alpha virt. eigenvalues -- 0.21457 0.22158 0.22822 0.26762 0.30260 Alpha virt. eigenvalues -- 0.31759 0.33909 0.34881 0.41582 0.45471 Alpha virt. eigenvalues -- 0.48291 0.50626 0.51176 0.51235 0.52292 Alpha virt. eigenvalues -- 0.55075 0.55185 0.56062 0.57042 0.57910 Alpha virt. eigenvalues -- 0.58859 0.60556 0.60740 0.62963 0.64593 Alpha virt. eigenvalues -- 0.67572 0.68013 0.70677 0.71017 0.72620 Alpha virt. eigenvalues -- 0.73314 0.77257 0.77944 0.79982 0.81435 Alpha virt. eigenvalues -- 0.82435 0.83057 0.84490 0.85954 0.86192 Alpha virt. eigenvalues -- 0.86212 0.88731 0.90111 0.90120 0.92951 Alpha virt. eigenvalues -- 0.94233 0.96821 0.96893 0.99580 0.99835 Alpha virt. eigenvalues -- 1.02368 1.05800 1.09699 1.15875 1.16776 Alpha virt. eigenvalues -- 1.17077 1.19063 1.20283 1.26974 1.32355 Alpha virt. eigenvalues -- 1.34576 1.37501 1.38694 1.40708 1.44108 Alpha virt. eigenvalues -- 1.45871 1.47757 1.50389 1.55644 1.55804 Alpha virt. eigenvalues -- 1.57831 1.60411 1.61933 1.75902 1.78893 Alpha virt. eigenvalues -- 1.79047 1.80828 1.85733 1.86172 1.90554 Alpha virt. eigenvalues -- 1.91767 1.93494 1.94163 1.95921 1.97044 Alpha virt. eigenvalues -- 1.97444 2.00579 2.03735 2.06388 2.06670 Alpha virt. eigenvalues -- 2.12022 2.12390 2.13479 2.13660 2.18251 Alpha virt. eigenvalues -- 2.18556 2.23046 2.24813 2.27923 2.28600 Alpha virt. eigenvalues -- 2.30100 2.39228 2.46226 2.48686 2.54744 Alpha virt. eigenvalues -- 2.57231 2.58704 2.61122 2.65796 2.68146 Alpha virt. eigenvalues -- 2.71583 2.76705 2.79815 2.81833 2.84245 Alpha virt. eigenvalues -- 2.91106 3.04917 3.20576 3.24508 3.44544 Alpha virt. eigenvalues -- 4.04197 4.04944 4.08974 4.10300 4.19836 Alpha virt. eigenvalues -- 4.24864 4.28961 4.31659 4.35818 4.55494 Alpha virt. eigenvalues -- 4.79070 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.844198 0.536679 -0.028063 -0.027545 -0.028064 0.536650 2 C 0.536679 4.906102 0.511737 -0.014890 -0.048617 -0.036222 3 C -0.028063 0.511737 5.046986 0.511631 -0.050187 -0.048620 4 C -0.027545 -0.014890 0.511631 4.500982 0.511608 -0.014895 5 C -0.028064 -0.048617 -0.050187 0.511608 5.046897 0.511799 6 C 0.536650 -0.036222 -0.048620 -0.014895 0.511799 4.906068 7 H -0.039752 0.358386 -0.038780 0.003412 0.000501 0.005235 8 H 0.003925 -0.037448 0.351882 -0.041165 0.005072 0.000697 9 H 0.003926 0.000697 0.005073 -0.041168 0.351879 -0.037445 10 H -0.039753 0.005235 0.000501 0.003412 -0.038782 0.358388 11 C 0.209649 -0.042593 0.005599 0.001035 0.005599 -0.042591 12 N -0.097154 -0.000043 -0.000068 0.000009 -0.000068 -0.000042 13 N 0.000234 0.005099 -0.072284 0.329030 -0.072282 0.005097 14 C -0.000001 0.000113 -0.010765 -0.042641 0.005916 -0.000099 15 H 0.000000 -0.000006 0.000454 0.003876 -0.000145 0.000003 16 H -0.000008 0.000392 0.003600 -0.007962 -0.000308 0.000004 17 H -0.000010 -0.000085 0.004733 -0.002368 0.000292 -0.000011 18 C -0.000001 -0.000099 0.005914 -0.042620 -0.010772 0.000112 19 H 0.000000 0.000003 -0.000145 0.003876 0.000454 -0.000006 20 H -0.000010 -0.000011 0.000295 -0.002374 0.004751 -0.000085 21 H -0.000008 0.000004 -0.000308 -0.007943 0.003576 0.000390 7 8 9 10 11 12 1 C -0.039752 0.003925 0.003926 -0.039753 0.209649 -0.097154 2 C 0.358386 -0.037448 0.000697 0.005235 -0.042593 -0.000043 3 C -0.038780 0.351882 0.005073 0.000501 0.005599 -0.000068 4 C 0.003412 -0.041165 -0.041168 0.003412 0.001035 0.000009 5 C 0.000501 0.005072 0.351879 -0.038782 0.005599 -0.000068 6 C 0.005235 0.000697 -0.037445 0.358388 -0.042591 -0.000042 7 H 0.568506 -0.005810 0.000016 -0.000170 -0.006670 0.000550 8 H -0.005810 0.589515 -0.000168 0.000016 -0.000217 0.000000 9 H 0.000016 -0.000168 0.589514 -0.005810 -0.000217 0.000000 10 H -0.000170 0.000016 -0.005810 0.568507 -0.006670 0.000550 11 C -0.006670 -0.000217 -0.000217 -0.006670 4.793079 0.856526 12 N 0.000550 0.000000 0.000000 0.000550 0.856526 6.737992 13 N -0.000093 -0.011026 -0.011023 -0.000093 -0.000001 0.000000 14 C -0.000002 0.007075 -0.000008 0.000002 0.000000 0.000000 15 H 0.000000 -0.000013 -0.000005 0.000000 0.000000 0.000000 16 H 0.000000 0.000621 -0.000004 0.000000 0.000000 0.000000 17 H -0.000001 0.000677 0.000004 0.000000 0.000000 0.000000 18 C 0.000002 -0.000009 0.007080 -0.000002 0.000000 0.000000 19 H 0.000000 -0.000005 -0.000013 0.000000 0.000000 0.000000 20 H 0.000000 0.000004 0.000671 -0.000001 0.000000 0.000000 21 H 0.000000 -0.000004 0.000626 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000234 -0.000001 0.000000 -0.000008 -0.000010 -0.000001 2 C 0.005099 0.000113 -0.000006 0.000392 -0.000085 -0.000099 3 C -0.072284 -0.010765 0.000454 0.003600 0.004733 0.005914 4 C 0.329030 -0.042641 0.003876 -0.007962 -0.002368 -0.042620 5 C -0.072282 0.005916 -0.000145 -0.000308 0.000292 -0.010772 6 C 0.005097 -0.000099 0.000003 0.000004 -0.000011 0.000112 7 H -0.000093 -0.000002 0.000000 0.000000 -0.000001 0.000002 8 H -0.011026 0.007075 -0.000013 0.000621 0.000677 -0.000009 9 H -0.011023 -0.000008 -0.000005 -0.000004 0.000004 0.007080 10 H -0.000093 0.000002 0.000000 0.000000 0.000000 -0.000002 11 C -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 12 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 N 6.899172 0.317530 -0.033654 -0.037221 -0.048919 0.317467 14 C 0.317530 4.983744 0.376663 0.377959 0.365613 -0.061735 15 H -0.033654 0.376663 0.550545 -0.024789 -0.033154 -0.006866 16 H -0.037221 0.377959 -0.024789 0.557969 -0.046590 0.004890 17 H -0.048919 0.365613 -0.033154 -0.046590 0.600969 0.000077 18 C 0.317467 -0.061735 -0.006866 0.004890 0.000077 4.983810 19 H -0.033639 -0.006857 0.006930 0.000340 -0.000446 0.376654 20 H -0.048903 0.000084 -0.000449 -0.000403 0.003376 0.365609 21 H -0.037254 0.004885 0.000342 -0.000090 -0.000404 0.377981 19 20 21 1 C 0.000000 -0.000010 -0.000008 2 C 0.000003 -0.000011 0.000004 3 C -0.000145 0.000295 -0.000308 4 C 0.003876 -0.002374 -0.007943 5 C 0.000454 0.004751 0.003576 6 C -0.000006 -0.000085 0.000390 7 H 0.000000 0.000000 0.000000 8 H -0.000005 0.000004 -0.000004 9 H -0.000013 0.000671 0.000626 10 H 0.000000 -0.000001 0.000000 11 C 0.000000 0.000000 0.000000 12 N 0.000000 0.000000 0.000000 13 N -0.033639 -0.048903 -0.037254 14 C -0.006857 0.000084 0.004885 15 H 0.006930 -0.000449 0.000342 16 H 0.000340 -0.000403 -0.000090 17 H -0.000446 0.003376 -0.000404 18 C 0.376654 0.365609 0.377981 19 H 0.550521 -0.033101 -0.024817 20 H -0.033101 0.600853 -0.046598 21 H -0.024817 -0.046598 0.558032 Mulliken atomic charges: 1 1 C 0.125109 2 C -0.144435 3 C -0.199185 4 C 0.376700 5 C -0.199120 6 C -0.144427 7 H 0.154670 8 H 0.136377 9 H 0.136374 10 H 0.154670 11 C 0.227471 12 N -0.498250 13 N -0.467237 14 C -0.317475 15 H 0.160267 16 H 0.171601 17 H 0.156248 18 C -0.317491 19 H 0.160250 20 H 0.156292 21 H 0.171591 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.125109 2 C 0.010236 3 C -0.062808 4 C 0.376700 5 C -0.062746 6 C 0.010243 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.227471 12 N -0.498250 13 N -0.467237 14 C 0.170641 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 C 0.170641 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 2166.5711 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 7.1770 Y= 0.0000 Z= 0.2803 Tot= 7.1824 Quadrupole moment (field-independent basis, Debye-Ang): XX= -82.0986 YY= -56.8585 ZZ= -67.4251 XY= -0.0007 XZ= 1.6434 YZ= -0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.3045 YY= 11.9356 ZZ= 1.3690 XY= -0.0007 XZ= 1.6434 YZ= -0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 186.3751 YYY= 0.0009 ZZZ= 1.3079 XYY= 4.5826 XXY= 0.0024 XXZ= -1.1697 XZZ= 3.3132 YZZ= 0.0002 YYZ= -1.2766 XYZ= 0.0072 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2977.0553 YYYY= -446.2020 ZZZZ= -85.2301 XXXY= -0.0094 XXXZ= 19.5743 YYYX= 0.0046 YYYZ= -0.0172 ZZZX= 2.1402 ZZZY= 0.0055 XXYY= -445.6830 XXZZ= -418.8563 YYZZ= -97.4482 XXYZ= 0.0103 YYXZ= -2.9861 ZZXY= -0.0008 N-N= 5.464040120774D+02 E-N=-2.154875201777D+03 KE= 4.539621301575D+02 1\1\GINC-CLARK\SP\RTD-B3LYP-FC\6-31G(d)\C9H10N2\RGLASER\17-Oct-2006\0\ \# TD-B3LYP/6-31G* geom=(checkpoint)\\dmabn - get the excited state en ergies\\0,1\C,0,-0.0719305567,-0.0142993491,-0.0200550464\C,0,-0.07087 40229,-0.571952803,1.2657705836\C,0,1.0797843767,-0.5474964858,2.04376 55227\C,0,2.2742463087,0.0396650738,1.568937327\C,0,2.2528714432,0.601 8762408,0.2726090622\C,0,1.1022471436,0.5774052516,-0.5054032532\H,0,- 0.9774216401,-1.0273908371,1.6569926598\H,0,1.0336270766,-0.9824540985 ,3.0352794275\H,0,3.1358887051,1.0768326933,-0.1386327124\H,0,1.112528 3341,1.0202606501,-1.4984183365\C,0,-1.2600212683,-0.0347912532,-0.820 2551025\N,0,-2.2417748772,-0.0523177736,-1.481838416\N,0,3.4388429697, 0.0223544891,2.3288832544\C,0,3.3144333355,-0.2461651848,3.754488521\H ,0,4.3094947012,-0.2159525924,4.2001469794\H,0,2.9124776608,-1.2484042 072,3.9202585882\H,0,2.6727064518,0.4815974707,4.2730939343\C,0,4.5115 568961,0.9296212726,1.9465108278\H,0,5.3400990536,0.7986866958,2.64366 86842\H,0,4.2036971376,1.9857802429,1.9579033615\H,0,4.8820737855,0.68 34059234,0.948692556\\Version=IA64L-G03RevD.01\State=1-A\HF=-458.46173 17\RMSD=3.800e-09\Thermal=0.\PG=C01 [X(C9H10N2)]\\@ IT IS THE GODS' CUSTOM TO BRING LOW ALL THINGS OF SURPASSING GREATNESS. -- HERODOTUS IT IS THE LOFTY PINE THAT BY THE STORM IS OFTENER TOSSED; TOWERS FALL WITH HEAVIER CRASH WHICH HIGHER SOAR. -- HORACE THE BIGGER THEY COME, THE HARDER THEY FALL. -- BOB FITZSIMONS HEAVYWEIGHT CHAMPION, 1897-1899 Job cpu time: 0 days 0 hours 8 minutes 45.3 seconds. File lengths (MBytes): RWF= 69 Int= 0 D2E= 0 Chk= 16 Scr= 1 Normal termination of Gaussian 03 at Tue Oct 17 13:50:37 2006.