Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/80563/Gau-2233.inp" -scrdir="/home/scan-user-1/run/80563/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 2234. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, 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, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 16-Oct-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5444406.cx1b/rwf ---------------------------------------------------- # b3lyp/6-31g(d,p) nosymm geom=connectivity pop=full ---------------------------------------------------- 1/38=1,57=2/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 99/5=1,9=1/99; ----------------------- [N(CH3)4]+ Optimisation ----------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N -3.64605 -2.93609 -0.01191 C -5.14844 -2.92287 -0.08799 H -5.4947 -1.88849 -0.11867 H -5.45685 -3.45675 -0.98562 H -5.55096 -3.41927 0.79506 C -3.05037 -2.23026 -1.2601 H -3.3802 -1.18858 -1.20282 H -1.96707 -2.29309 -1.13033 C -3.18349 -2.20083 1.21564 H -3.56542 -2.71362 2.09863 H -2.09305 -2.19314 1.23795 H -3.56494 -1.17926 1.18852 C -3.15323 -4.36222 0.02007 H -2.06885 -4.3565 0.13556 H -3.61593 -4.87343 0.86434 H -3.42605 -4.84253 -0.91811 O -3.42168 -2.88664 -2.40823 H -4.11943 -2.40998 -2.87788 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.646053 -2.936089 -0.011910 2 6 0 -5.148445 -2.922874 -0.087990 3 1 0 -5.494697 -1.888485 -0.118674 4 1 0 -5.456853 -3.456750 -0.985617 5 1 0 -5.550963 -3.419271 0.795061 6 6 0 -3.050370 -2.230256 -1.260104 7 1 0 -3.380203 -1.188575 -1.202820 8 1 0 -1.967071 -2.293087 -1.130332 9 6 0 -3.183487 -2.200827 1.215641 10 1 0 -3.565416 -2.713616 2.098634 11 1 0 -2.093052 -2.193145 1.237946 12 1 0 -3.564936 -1.179263 1.188522 13 6 0 -3.153232 -4.362223 0.020074 14 1 0 -2.068846 -4.356499 0.135561 15 1 0 -3.615930 -4.873426 0.864338 16 1 0 -3.426050 -4.842530 -0.918111 17 8 0 -3.421681 -2.886637 -2.408234 18 1 0 -4.119434 -2.409984 -2.877877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.504375 0.000000 3 H 2.127524 1.091234 0.000000 4 H 2.120894 1.088978 1.792339 0.000000 5 H 2.124464 1.090050 1.783643 1.783557 0.000000 6 C 1.552748 2.501098 2.719265 2.714920 3.448250 7 H 2.131372 2.716122 2.477162 3.082900 3.698612 8 H 2.117380 3.406501 3.692059 3.681526 4.221340 9 C 1.503815 2.466144 2.686940 3.404566 2.695633 10 H 2.123768 2.707599 3.052773 3.693560 2.477831 11 H 2.127420 3.409698 3.674837 4.225646 3.695495 12 H 2.129332 2.679023 2.436336 3.673306 3.019396 13 C 1.509223 2.462576 3.408972 2.671697 2.690516 14 H 2.127650 3.404289 4.229915 3.680378 3.665853 15 H 2.126498 2.657101 3.661414 2.969563 2.421512 16 H 2.122291 2.709396 3.693884 2.459493 3.078292 17 O 2.407313 2.892501 3.245888 2.547703 3.883122 18 H 2.952057 3.017514 3.126741 2.542648 4.069203 6 7 8 9 10 6 C 0.000000 7 H 1.094153 0.000000 8 H 1.092852 1.795033 0.000000 9 C 2.479496 2.629126 2.644195 0.000000 10 H 3.432205 3.641381 3.627364 1.090183 0.000000 11 H 2.675460 2.936538 2.373731 1.090690 1.783124 12 H 2.713878 2.398485 3.028343 1.090794 1.783968 13 C 2.488919 3.408669 2.647968 2.470208 2.684811 14 H 2.726202 3.680579 2.422914 2.656298 2.965205 15 H 3.437944 4.231647 3.654531 2.730056 2.488135 16 H 2.661216 3.665317 2.945050 3.404457 3.694922 17 O 1.373649 2.082824 2.025148 3.695882 4.512478 18 H 1.947406 2.200936 2.774932 4.204359 5.016452 11 12 13 14 15 11 H 0.000000 12 H 1.787971 0.000000 13 C 2.704088 3.415553 0.000000 14 H 2.428156 3.666312 1.090533 0.000000 15 H 3.105261 3.708711 1.090046 1.786560 0.000000 16 H 3.666702 4.228087 1.088722 1.785624 1.792800 17 O 3.942184 3.984006 2.854137 3.234432 3.833378 18 H 4.592738 4.284594 3.625314 4.132147 4.508463 16 17 18 16 H 0.000000 17 O 2.458862 0.000000 18 H 3.199804 0.966758 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5528765 2.6803011 2.6737451 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.9054525934 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.67D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65942761. 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(RB3LYP) = -289.394706110 A.U. after 12 cycles NFock= 12 Conv=0.61D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.35129 -14.63752 -10.47074 -10.41272 -10.41094 Alpha occ. eigenvalues -- -10.40420 -1.24405 -1.17541 -0.92491 -0.91951 Alpha occ. eigenvalues -- -0.90389 -0.80329 -0.73459 -0.70803 -0.69722 Alpha occ. eigenvalues -- -0.66946 -0.63563 -0.60344 -0.59483 -0.58368 Alpha occ. eigenvalues -- -0.57759 -0.57478 -0.57242 -0.52930 -0.48763 Alpha virt. eigenvalues -- -0.12459 -0.09723 -0.06800 -0.06443 -0.06156 Alpha virt. eigenvalues -- -0.05046 -0.02877 -0.02504 -0.01877 -0.01198 Alpha virt. eigenvalues -- 0.00024 0.00605 0.01063 0.02306 0.03736 Alpha virt. eigenvalues -- 0.04670 0.07486 0.29048 0.29678 0.30073 Alpha virt. eigenvalues -- 0.31336 0.33229 0.37271 0.42201 0.43042 Alpha virt. eigenvalues -- 0.46484 0.53803 0.54798 0.56264 0.58434 Alpha virt. eigenvalues -- 0.59621 0.62400 0.64451 0.66457 0.66781 Alpha virt. eigenvalues -- 0.68394 0.69451 0.70826 0.72208 0.73162 Alpha virt. eigenvalues -- 0.74013 0.74218 0.75661 0.77513 0.78095 Alpha virt. eigenvalues -- 0.83375 0.89923 0.99085 1.03815 1.06077 Alpha virt. eigenvalues -- 1.19249 1.26024 1.26834 1.27808 1.30636 Alpha virt. eigenvalues -- 1.31473 1.42940 1.43199 1.55182 1.60222 Alpha virt. eigenvalues -- 1.60800 1.62961 1.63729 1.64976 1.65624 Alpha virt. eigenvalues -- 1.68973 1.69917 1.72330 1.82402 1.82524 Alpha virt. eigenvalues -- 1.83683 1.85774 1.86329 1.87874 1.89285 Alpha virt. eigenvalues -- 1.90826 1.91287 1.91719 1.93147 1.93500 Alpha virt. eigenvalues -- 2.05322 2.11108 2.11932 2.14374 2.20436 Alpha virt. eigenvalues -- 2.22421 2.23116 2.27104 2.39911 2.40659 Alpha virt. eigenvalues -- 2.41758 2.44844 2.45108 2.46129 2.47684 Alpha virt. eigenvalues -- 2.48937 2.50535 2.53002 2.63705 2.66909 Alpha virt. eigenvalues -- 2.68467 2.70202 2.73456 2.74439 2.74783 Alpha virt. eigenvalues -- 2.76837 2.81843 2.97623 3.03966 3.04956 Alpha virt. eigenvalues -- 3.06833 3.21019 3.22187 3.22354 3.23883 Alpha virt. eigenvalues -- 3.25586 3.28285 3.31123 3.33350 3.79756 Alpha virt. eigenvalues -- 3.98780 4.31198 4.33469 4.34015 4.34736 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.35129 -14.63752 -10.47074 -10.41272 -10.41094 1 1 N 1S 0.00000 0.99271 -0.00006 -0.00004 -0.00003 2 2S 0.00002 0.03469 0.00007 0.00023 0.00027 3 2PX -0.00005 -0.00004 0.00001 0.00000 -0.00001 4 2PY 0.00000 -0.00002 0.00002 0.00001 0.00001 5 2PZ -0.00005 0.00011 -0.00004 0.00001 0.00000 6 3S 0.00036 0.00355 0.00141 0.00064 0.00046 7 3PX 0.00043 -0.00002 0.00057 0.00022 -0.00061 8 3PY 0.00001 -0.00004 0.00060 0.00029 -0.00010 9 3PZ 0.00023 -0.00009 -0.00093 0.00041 0.00008 10 4XX 0.00001 -0.00836 -0.00011 -0.00002 -0.00042 11 4YY 0.00002 -0.00836 -0.00012 -0.00009 0.00004 12 4ZZ -0.00006 -0.00837 -0.00021 -0.00027 0.00002 13 4XY -0.00001 0.00000 -0.00004 -0.00008 0.00000 14 4XZ 0.00000 0.00000 0.00009 -0.00013 -0.00002 15 4YZ 0.00001 0.00000 0.00012 -0.00021 0.00000 16 2 C 1S 0.00001 0.00000 -0.00018 -0.00276 0.99298 17 2S -0.00002 0.00000 -0.00045 -0.00055 0.04990 18 2PX 0.00005 0.00027 -0.00008 -0.00005 0.00087 19 2PY 0.00000 0.00000 -0.00009 -0.00007 0.00003 20 2PZ -0.00003 0.00002 0.00014 -0.00010 0.00005 21 3S 0.00021 -0.00024 0.00174 0.00165 -0.01582 22 3PX 0.00003 -0.00009 0.00085 0.00064 -0.00126 23 3PY -0.00004 -0.00001 0.00067 0.00073 0.00003 24 3PZ 0.00001 0.00004 -0.00116 0.00109 -0.00005 25 4XX 0.00004 0.00026 -0.00006 -0.00003 -0.00896 26 4YY 0.00003 0.00002 -0.00017 -0.00011 -0.00880 27 4ZZ 0.00004 0.00002 -0.00013 -0.00007 -0.00882 28 4XY 0.00000 0.00000 0.00003 0.00005 0.00000 29 4XZ -0.00002 0.00002 -0.00007 0.00009 -0.00001 30 4YZ 0.00000 0.00000 -0.00003 0.00003 0.00000 31 3 H 1S -0.00003 -0.00001 -0.00017 -0.00015 -0.00006 32 2S 0.00006 -0.00004 -0.00045 -0.00050 0.00247 33 3PX 0.00001 -0.00005 -0.00006 -0.00004 0.00001 34 3PY 0.00000 0.00002 -0.00003 -0.00002 0.00019 35 3PZ -0.00001 -0.00001 0.00008 -0.00007 0.00000 36 4 H 1S 0.00002 -0.00002 -0.00016 0.00004 -0.00006 37 2S -0.00010 -0.00001 -0.00040 0.00061 0.00253 38 3PX -0.00001 -0.00005 -0.00004 0.00000 0.00002 39 3PY -0.00001 -0.00001 -0.00005 0.00001 -0.00009 40 3PZ -0.00001 -0.00002 0.00005 0.00002 -0.00014 41 5 H 1S -0.00003 -0.00002 0.00006 -0.00015 -0.00005 42 2S -0.00003 -0.00005 0.00065 -0.00039 0.00248 43 3PX 0.00000 -0.00005 0.00001 -0.00003 0.00000 44 3PY -0.00001 -0.00001 0.00002 -0.00005 -0.00009 45 3PZ 0.00001 0.00001 -0.00003 -0.00006 0.00015 46 6 C 1S 0.00000 -0.00002 0.99312 0.00000 -0.00001 47 2S 0.00032 -0.00012 0.04924 -0.00033 -0.00045 48 2PX -0.00003 -0.00009 -0.00060 -0.00002 0.00015 49 2PY -0.00020 -0.00011 -0.00074 -0.00003 -0.00002 50 2PZ -0.00030 0.00016 0.00006 -0.00006 -0.00003 51 3S -0.00186 0.00013 -0.01612 0.00088 0.00204 52 3PX -0.00009 -0.00005 0.00066 0.00042 -0.00165 53 3PY 0.00088 -0.00011 0.00125 0.00078 -0.00013 54 3PZ 0.00095 -0.00008 -0.00147 0.00169 -0.00008 55 4XX 0.00001 0.00004 -0.00865 -0.00014 -0.00007 56 4YY 0.00007 0.00006 -0.00862 -0.00015 -0.00014 57 4ZZ 0.00007 0.00021 -0.00861 -0.00003 -0.00011 58 4XY 0.00000 0.00007 -0.00006 -0.00002 0.00006 59 4XZ 0.00001 -0.00010 0.00017 -0.00002 -0.00007 60 4YZ 0.00006 -0.00012 0.00021 -0.00002 0.00001 61 7 H 1S -0.00006 -0.00002 -0.00001 -0.00014 -0.00019 62 2S -0.00008 -0.00003 0.00238 -0.00038 -0.00053 63 3PX 0.00000 0.00002 -0.00009 -0.00004 0.00010 64 3PY 0.00005 0.00004 0.00009 -0.00003 0.00003 65 3PZ -0.00001 -0.00004 0.00007 -0.00009 0.00002 66 8 H 1S 0.00011 -0.00003 0.00007 -0.00012 0.00007 67 2S 0.00018 -0.00005 0.00266 -0.00037 0.00056 68 3PX 0.00005 0.00003 0.00007 -0.00001 -0.00003 69 3PY -0.00001 0.00003 -0.00007 -0.00006 0.00002 70 3PZ 0.00004 -0.00004 0.00008 -0.00009 0.00000 71 9 C 1S 0.00001 -0.00001 -0.00014 0.99299 0.00259 72 2S 0.00007 -0.00002 -0.00035 0.04990 -0.00028 73 2PX 0.00001 -0.00009 -0.00004 -0.00026 0.00013 74 2PY 0.00004 -0.00014 -0.00005 -0.00040 0.00000 75 2PZ 0.00000 -0.00023 0.00011 -0.00074 0.00001 76 3S -0.00044 -0.00008 0.00137 -0.01581 0.00157 77 3PX -0.00007 0.00000 0.00040 0.00034 -0.00139 78 3PY -0.00005 0.00001 0.00052 0.00055 -0.00006 79 3PZ 0.00036 0.00002 -0.00098 0.00116 -0.00027 80 4XX 0.00003 0.00004 -0.00012 -0.00882 -0.00006 81 4YY 0.00001 0.00007 -0.00013 -0.00884 -0.00017 82 4ZZ -0.00002 0.00018 0.00000 -0.00891 -0.00014 83 4XY 0.00001 0.00004 0.00001 -0.00002 0.00004 84 4XZ 0.00001 0.00007 -0.00003 -0.00004 0.00009 85 4YZ -0.00002 0.00012 -0.00002 -0.00007 0.00002 86 10 H 1S -0.00001 -0.00003 0.00004 -0.00006 -0.00014 87 2S -0.00011 -0.00004 0.00049 0.00239 -0.00040 88 3PX 0.00000 0.00001 0.00000 -0.00009 0.00009 89 3PY -0.00001 0.00002 0.00000 -0.00012 -0.00001 90 3PZ 0.00000 0.00005 -0.00002 0.00009 0.00002 91 11 H 1S 0.00004 -0.00003 -0.00011 -0.00004 0.00004 92 2S 0.00005 -0.00003 -0.00047 0.00248 0.00056 93 3PX 0.00000 0.00003 0.00000 0.00017 -0.00002 94 3PY 0.00001 0.00002 -0.00003 -0.00003 0.00000 95 3PZ -0.00001 0.00004 0.00006 -0.00006 0.00001 96 12 H 1S 0.00005 -0.00003 -0.00011 -0.00005 -0.00016 97 2S 0.00002 -0.00004 -0.00049 0.00250 -0.00043 98 3PX 0.00001 0.00001 -0.00004 -0.00008 0.00008 99 3PY 0.00000 0.00004 -0.00001 0.00015 0.00002 100 3PZ -0.00001 0.00004 0.00007 -0.00007 0.00000 101 13 C 1S -0.00001 0.00000 -0.00017 -0.00064 -0.00075 102 2S -0.00005 -0.00001 -0.00046 -0.00044 -0.00042 103 2PX 0.00000 -0.00008 -0.00008 -0.00004 0.00014 104 2PY 0.00001 0.00025 -0.00010 -0.00008 0.00000 105 2PZ -0.00005 0.00000 0.00012 -0.00010 0.00001 106 3S 0.00028 -0.00025 0.00171 0.00155 0.00153 107 3PX -0.00016 0.00001 0.00060 0.00035 -0.00142 108 3PY -0.00029 -0.00009 0.00095 0.00087 0.00011 109 3PZ -0.00017 0.00006 -0.00115 0.00109 -0.00012 110 4XX 0.00001 0.00004 -0.00017 -0.00014 -0.00001 111 4YY -0.00003 0.00024 -0.00006 -0.00002 -0.00010 112 4ZZ 0.00005 0.00001 -0.00010 -0.00011 -0.00013 113 4XY 0.00001 -0.00009 0.00000 0.00001 -0.00009 114 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00000 115 4YZ -0.00002 0.00000 -0.00009 0.00009 -0.00001 116 14 H 1S -0.00001 -0.00001 -0.00017 -0.00017 0.00006 117 2S 0.00014 -0.00003 -0.00055 -0.00043 0.00057 118 3PX -0.00001 0.00003 -0.00001 0.00000 -0.00002 119 3PY 0.00002 -0.00004 -0.00007 -0.00004 -0.00001 120 3PZ -0.00001 0.00000 0.00009 -0.00006 0.00000 121 15 H 1S -0.00004 -0.00002 0.00006 -0.00013 -0.00015 122 2S -0.00007 -0.00005 0.00067 -0.00041 -0.00045 123 3PX 0.00000 0.00001 0.00001 -0.00003 0.00007 124 3PY 0.00000 -0.00005 0.00001 -0.00006 -0.00001 125 3PZ 0.00002 0.00001 -0.00003 -0.00007 0.00003 126 16 H 1S 0.00008 -0.00002 -0.00016 0.00004 -0.00013 127 2S -0.00063 0.00000 -0.00036 0.00062 -0.00052 128 3PX -0.00001 0.00001 -0.00005 0.00001 0.00009 129 3PY -0.00006 -0.00005 -0.00003 0.00000 -0.00002 130 3PZ -0.00003 -0.00001 0.00004 0.00003 -0.00001 131 17 O 1S 0.99276 0.00002 -0.00015 -0.00005 0.00001 132 2S 0.02595 0.00010 -0.00033 -0.00025 0.00009 133 2PX -0.00053 0.00000 -0.00004 -0.00004 0.00002 134 2PY 0.00093 0.00000 -0.00008 -0.00004 0.00001 135 2PZ 0.00031 0.00001 -0.00013 -0.00001 -0.00001 136 3S 0.01196 -0.00039 0.00276 0.00147 -0.00079 137 3PX 0.00021 0.00000 0.00012 0.00027 0.00001 138 3PY 0.00010 -0.00002 -0.00019 0.00032 -0.00019 139 3PZ 0.00045 -0.00020 0.00047 0.00041 -0.00034 140 4XX -0.00800 0.00006 -0.00021 -0.00016 0.00007 141 4YY -0.00803 0.00006 -0.00035 -0.00014 -0.00002 142 4ZZ -0.00805 -0.00002 -0.00058 -0.00011 0.00000 143 4XY -0.00003 0.00000 -0.00007 0.00002 0.00003 144 4XZ 0.00003 0.00001 -0.00022 0.00002 0.00001 145 4YZ -0.00006 0.00000 -0.00033 0.00005 -0.00001 146 18 H 1S 0.00033 0.00001 0.00009 -0.00001 0.00002 147 2S -0.00116 -0.00001 0.00033 0.00016 -0.00023 148 3PX -0.00011 -0.00001 0.00009 0.00001 0.00001 149 3PY 0.00004 0.00001 0.00003 -0.00002 0.00000 150 3PZ -0.00013 0.00001 0.00016 0.00002 -0.00005 6 7 8 9 10 O O O O 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-0.00001 0.00000 0.00017 128 3PX 0.00000 0.00002 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00008 0.00013 0.00000 0.00000 0.00001 131 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 3S 0.00000 0.00006 0.00000 0.00000 0.00000 137 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 138 3PY 0.00000 0.00004 0.00000 0.00000 0.00000 139 3PZ 0.00000 -0.00004 0.00000 0.00000 0.00000 140 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 141 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 148 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 127 128 129 130 126 16 H 1S 0.21184 127 2S 0.08463 0.09212 128 3PX 0.00000 0.00000 0.00014 129 3PY 0.00000 0.00000 0.00000 0.00019 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00044 131 17 O 1S 0.00000 -0.00002 0.00000 0.00000 0.00000 132 2S 0.00000 0.00022 0.00000 0.00000 0.00000 133 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 2PY 0.00000 0.00126 0.00000 0.00000 0.00000 135 2PZ 0.00000 0.00012 0.00000 0.00000 0.00000 136 3S -0.00012 0.00302 0.00000 0.00002 0.00002 137 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 138 3PY -0.00027 0.00564 0.00000 0.00006 0.00006 139 3PZ 0.00008 0.00110 0.00000 0.00002 0.00001 140 4XX 0.00000 -0.00002 0.00000 0.00000 0.00000 141 4YY 0.00000 -0.00019 0.00000 0.00000 0.00000 142 4ZZ 0.00000 -0.00002 0.00000 0.00000 0.00000 143 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4YZ 0.00000 0.00004 0.00000 0.00000 0.00000 146 18 H 1S 0.00000 -0.00006 0.00000 0.00000 0.00000 147 2S 0.00003 -0.00026 0.00000 0.00000 0.00000 148 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 132 133 134 135 131 17 O 1S 2.07482 132 2S -0.04100 0.49913 133 2PX 0.00000 0.00000 0.70276 134 2PY 0.00000 0.00000 0.00000 0.71577 135 2PZ 0.00000 0.00000 0.00000 0.00000 0.60975 136 3S -0.03922 0.42872 0.00000 0.00000 0.00000 137 3PX 0.00000 0.00000 0.22261 0.00000 0.00000 138 3PY 0.00000 0.00000 0.00000 0.23238 0.00000 139 3PZ 0.00000 0.00000 0.00000 0.00000 0.17688 140 4XX -0.00042 -0.00438 0.00000 0.00000 0.00000 141 4YY -0.00036 -0.00606 0.00000 0.00000 0.00000 142 4ZZ -0.00054 -0.00003 0.00000 0.00000 0.00000 143 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 H 1S -0.00140 0.02282 0.04759 0.02362 0.01963 147 2S 0.00037 -0.00623 0.01318 0.00639 0.00489 148 3PX -0.00029 0.00388 -0.00032 0.00300 0.00309 149 3PY -0.00016 0.00204 0.00283 0.00016 0.00080 150 3PZ -0.00011 0.00132 0.00344 0.00105 0.00016 136 137 138 139 140 136 3S 0.71558 137 3PX 0.00000 0.28907 138 3PY 0.00000 0.00000 0.30248 139 3PZ 0.00000 0.00000 0.00000 0.21606 140 4XX -0.00663 0.00000 0.00000 0.00000 0.00081 141 4YY -0.01649 0.00000 0.00000 0.00000 -0.00001 142 4ZZ -0.00072 0.00000 0.00000 0.00000 0.00000 143 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 H 1S 0.01751 0.05070 0.03023 0.01507 0.00201 147 2S -0.03457 0.02385 0.01362 0.00600 0.00183 148 3PX 0.00263 0.00029 0.00145 0.00135 -0.00001 149 3PY 0.00213 0.00123 0.00149 0.00010 0.00007 150 3PZ 0.00051 0.00164 0.00042 0.00136 0.00005 141 142 143 144 145 141 4YY 0.00294 142 4ZZ -0.00010 0.00096 143 4XY 0.00000 0.00000 0.00124 144 4XZ 0.00000 0.00000 0.00000 0.00079 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00124 146 18 H 1S 0.00174 -0.00164 0.00291 0.00023 0.00037 147 2S 0.00176 -0.00125 0.00028 0.00001 0.00004 148 3PX 0.00021 -0.00014 0.00003 0.00006 0.00005 149 3PY 0.00006 -0.00004 -0.00003 0.00000 -0.00002 150 3PZ 0.00002 -0.00001 0.00018 0.00003 0.00003 146 147 148 149 150 146 18 H 1S 0.20486 147 2S 0.05972 0.04941 148 3PX 0.00000 0.00000 0.00138 149 3PY 0.00000 0.00000 0.00000 0.00097 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00096 Gross orbital populations: 1 1 1 N 1S 1.99181 2 2S 0.78157 3 2PX 0.81945 4 2PY 0.82337 5 2PZ 0.82595 6 3S 0.89035 7 3PX 0.41625 8 3PY 0.42308 9 3PZ 0.41090 10 4XX -0.00220 11 4YY -0.00316 12 4ZZ -0.00373 13 4XY 0.00928 14 4XZ 0.00933 15 4YZ 0.01069 16 2 C 1S 1.99207 17 2S 0.69352 18 2PX 0.56544 19 2PY 0.76223 20 2PZ 0.76699 21 3S 0.60595 22 3PX 0.11766 23 3PY 0.34557 24 3PZ 0.35942 25 4XX -0.00097 26 4YY -0.00834 27 4ZZ -0.00850 28 4XY 0.00555 29 4XZ 0.00571 30 4YZ 0.00622 31 3 H 1S 0.52686 32 2S 0.29059 33 3PX 0.00234 34 3PY 0.00718 35 3PZ 0.00231 36 4 H 1S 0.52467 37 2S 0.28122 38 3PX 0.00213 39 3PY 0.00367 40 3PZ 0.00624 41 5 H 1S 0.52476 42 2S 0.27898 43 3PX 0.00256 44 3PY 0.00345 45 3PZ 0.00586 46 6 C 1S 1.99218 47 2S 0.70328 48 2PX 0.74231 49 2PY 0.69856 50 2PZ 0.56674 51 3S 0.48660 52 3PX 0.29083 53 3PY 0.20931 54 3PZ 0.09249 55 4XX -0.00419 56 4YY -0.00335 57 4ZZ 0.00597 58 4XY 0.00640 59 4XZ 0.01451 60 4YZ 0.01816 61 7 H 1S 0.53552 62 2S 0.29273 63 3PX 0.00231 64 3PY 0.00784 65 3PZ 0.00128 66 8 H 1S 0.53482 67 2S 0.27940 68 3PX 0.00825 69 3PY 0.00175 70 3PZ 0.00107 71 9 C 1S 1.99207 72 2S 0.69368 73 2PX 0.74624 74 2PY 0.71689 75 2PZ 0.63196 76 3S 0.60571 77 3PX 0.32789 78 3PY 0.29210 79 3PZ 0.19337 80 4XX -0.00686 81 4YY -0.00799 82 4ZZ -0.00535 83 4XY 0.00447 84 4XZ 0.00552 85 4YZ 0.00986 86 10 H 1S 0.52452 87 2S 0.27957 88 3PX 0.00277 89 3PY 0.00305 90 3PZ 0.00609 91 11 H 1S 0.52562 92 2S 0.28174 93 3PX 0.00808 94 3PY 0.00207 95 3PZ 0.00176 96 12 H 1S 0.52618 97 2S 0.28458 98 3PX 0.00275 99 3PY 0.00743 100 3PZ 0.00171 101 13 C 1S 1.99208 102 2S 0.69436 103 2PX 0.74092 104 2PY 0.57988 105 2PZ 0.77211 106 3S 0.60797 107 3PX 0.32149 108 3PY 0.14040 109 3PZ 0.35437 110 4XX -0.00688 111 4YY -0.00358 112 4ZZ -0.00831 113 4XY 0.00638 114 4XZ 0.00387 115 4YZ 0.00784 116 14 H 1S 0.52651 117 2S 0.28604 118 3PX 0.00801 119 3PY 0.00146 120 3PZ 0.00239 121 15 H 1S 0.52614 122 2S 0.28510 123 3PX 0.00302 124 3PY 0.00325 125 3PZ 0.00560 126 16 H 1S 0.52185 127 2S 0.26505 128 3PX 0.00238 129 3PY 0.00291 130 3PZ 0.00692 131 17 O 1S 1.99240 132 2S 0.89613 133 2PX 1.00722 134 2PY 1.02262 135 2PZ 0.90383 136 3S 0.97699 137 3PX 0.58617 138 3PY 0.61472 139 3PZ 0.48566 140 4XX -0.00782 141 4YY -0.00995 142 4ZZ 0.00454 143 4XY 0.00535 144 4XZ 0.00299 145 4YZ 0.00746 146 18 H 1S 0.48414 147 2S 0.12164 148 3PX 0.01661 149 3PY 0.01170 150 3PZ 0.01150 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.962752 0.225070 -0.030479 -0.032513 -0.028517 0.165934 2 C 0.225070 4.942776 0.387539 0.386621 0.392166 -0.033173 3 H -0.030479 0.387539 0.514768 -0.023886 -0.023187 -0.002095 4 H -0.032513 0.386621 -0.023886 0.498322 -0.021882 -0.003736 5 H -0.028517 0.392166 -0.023187 -0.021882 0.493679 0.003678 6 C 0.165934 -0.033173 -0.002095 -0.003736 0.003678 4.733930 7 H -0.039500 -0.005392 0.003613 0.000186 -0.000040 0.386348 8 H -0.048970 0.004592 -0.000034 0.000226 -0.000144 0.402650 9 C 0.232376 -0.042109 -0.003160 0.004100 -0.002644 -0.035591 10 H -0.027541 -0.003452 -0.000344 -0.000054 0.002949 0.002799 11 H -0.029919 0.004072 0.000004 -0.000187 0.000010 -0.002562 12 H -0.029725 -0.003092 0.003268 0.000036 -0.000387 -0.003341 13 C 0.234262 -0.046589 0.003935 -0.002799 -0.003366 -0.039808 14 H -0.030281 0.003874 -0.000202 0.000042 0.000019 -0.002214 15 H -0.029299 -0.003244 0.000049 -0.000538 0.003397 0.003542 16 H -0.028624 -0.003003 0.000014 0.003208 -0.000308 -0.005802 17 O -0.062566 -0.000103 -0.000480 0.010597 0.000203 0.274726 18 H 0.000485 0.001969 -0.000044 0.000201 -0.000018 -0.025482 7 8 9 10 11 12 1 N -0.039500 -0.048970 0.232376 -0.027541 -0.029919 -0.029725 2 C -0.005392 0.004592 -0.042109 -0.003452 0.004072 -0.003092 3 H 0.003613 -0.000034 -0.003160 -0.000344 0.000004 0.003268 4 H 0.000186 0.000226 0.004100 -0.000054 -0.000187 0.000036 5 H -0.000040 -0.000144 -0.002644 0.002949 0.000010 -0.000387 6 C 0.386348 0.402650 -0.035591 0.002799 -0.002562 -0.003341 7 H 0.556300 -0.033452 0.000315 -0.000068 -0.000731 0.003945 8 H -0.033452 0.530550 -0.000495 -0.000247 0.004626 -0.000399 9 C 0.000315 -0.000495 4.920427 0.391297 0.389736 0.389133 10 H -0.000068 -0.000247 0.391297 0.496947 -0.023141 -0.023210 11 H -0.000731 0.004626 0.389736 -0.023141 0.501423 -0.023638 12 H 0.003945 -0.000399 0.389133 -0.023210 -0.023638 0.506266 13 C 0.004341 -0.004802 -0.043560 -0.002437 -0.003422 0.003940 14 H -0.000023 0.003717 -0.002719 -0.000519 0.003259 0.000043 15 H -0.000158 -0.000042 -0.003286 0.003095 -0.000321 -0.000009 16 H 0.000337 -0.000241 0.003707 0.000006 0.000017 -0.000182 17 O -0.025104 -0.037691 0.002112 -0.000081 0.000045 0.000026 18 H -0.011226 0.005452 -0.000082 0.000003 0.000004 -0.000013 13 14 15 16 17 18 1 N 0.234262 -0.030281 -0.029299 -0.028624 -0.062566 0.000485 2 C -0.046589 0.003874 -0.003244 -0.003003 -0.000103 0.001969 3 H 0.003935 -0.000202 0.000049 0.000014 -0.000480 -0.000044 4 H -0.002799 0.000042 -0.000538 0.003208 0.010597 0.000201 5 H -0.003366 0.000019 0.003397 -0.000308 0.000203 -0.000018 6 C -0.039808 -0.002214 0.003542 -0.005802 0.274726 -0.025482 7 H 0.004341 -0.000023 -0.000158 0.000337 -0.025104 -0.011226 8 H -0.004802 0.003717 -0.000042 -0.000241 -0.037691 0.005452 9 C -0.043560 -0.002719 -0.003286 0.003707 0.002112 -0.000082 10 H -0.002437 -0.000519 0.003095 0.000006 -0.000081 0.000003 11 H -0.003422 0.003259 -0.000321 0.000017 0.000045 0.000004 12 H 0.003940 0.000043 -0.000009 -0.000182 0.000026 -0.000013 13 C 4.938359 0.389073 0.391118 0.389119 -0.004481 0.000025 14 H 0.389073 0.506153 -0.024010 -0.021553 -0.000240 0.000003 15 H 0.391118 -0.024010 0.505036 -0.022295 0.000073 -0.000005 16 H 0.389119 -0.021553 -0.022295 0.473977 0.011022 -0.000289 17 O -0.004481 -0.000240 0.000073 0.011022 8.022646 0.297586 18 H 0.000025 0.000003 -0.000005 -0.000289 0.297586 0.377019 Mulliken charges: 1 1 N -0.402945 2 C -0.208521 3 H 0.170721 4 H 0.182057 5 H 0.184392 6 C 0.180198 7 H 0.160309 8 H 0.174706 9 C -0.199559 10 H 0.183997 11 H 0.180726 12 H 0.177340 13 C -0.202908 14 H 0.175578 15 H 0.176896 16 H 0.200889 17 O -0.488291 18 H 0.354413 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.402945 2 C 0.328649 6 C 0.515214 9 C 0.342504 13 C 0.350456 17 O -0.133878 Electronic spatial extent (au): = 4493.2370 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -18.3273 Y= -12.7997 Z= -0.4967 Tot= 22.3599 Quadrupole moment (field-independent basis, Debye-Ang): XX= 39.4262 YY= 3.5157 ZZ= -28.7457 XY= 48.8202 XZ= 5.1307 YZ= -1.9730 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 34.6942 YY= -1.2164 ZZ= -33.4778 XY= 48.8202 XZ= 5.1307 YZ= -1.9730 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 63.0023 YYY= 176.4000 ZZZ= 28.1484 XYY= -18.9564 XXY= -96.9098 XXZ= -19.2645 XZZ= 93.3810 YZZ= 94.0609 YYZ= 26.9960 XYZ= -1.1001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1535.2024 YYYY= -1491.7646 ZZZZ= -315.3751 XXXY= -255.3801 XXXZ= 37.1696 YYYX= -628.5067 YYYZ= -172.4037 ZZZX= -63.6819 ZZZY= -105.1767 XXYY= -231.2339 XXZZ= -388.2500 YYZZ= -389.5654 XXYZ= -0.1178 YYXZ= -75.8123 ZZXY= -309.7387 N-N= 2.849054525934D+02 E-N=-1.231897009486D+03 KE= 2.866402149948D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.351289 29.027823 2 O -14.637525 21.960083 3 O -10.470737 15.888911 4 O -10.412724 15.883937 5 O -10.410941 15.883880 6 O -10.404204 15.883934 7 O -1.244049 2.354054 8 O -1.175406 1.984414 9 O -0.924908 1.422262 10 O -0.919505 1.421127 11 O -0.903890 1.626835 12 O -0.803287 1.580112 13 O -0.734587 1.536240 14 O -0.708026 1.244314 15 O -0.697222 1.266483 16 O -0.669460 1.337242 17 O -0.635632 1.333471 18 O -0.603442 1.141946 19 O -0.594830 1.252848 20 O -0.583683 1.358563 21 O -0.577590 1.185323 22 O -0.574778 1.227036 23 O -0.572417 1.231041 24 O -0.529298 2.014052 25 O -0.487628 2.274178 26 V -0.124590 1.110292 27 V -0.097232 1.335542 28 V -0.067998 1.404288 29 V -0.064433 1.357376 30 V -0.061564 1.746551 31 V -0.050459 1.450238 32 V -0.028774 1.349682 33 V -0.025043 1.388898 34 V -0.018767 1.512212 35 V -0.011984 1.090788 36 V 0.000238 1.312583 37 V 0.006047 1.111549 38 V 0.010635 1.309033 39 V 0.023058 1.305662 40 V 0.037364 1.154892 41 V 0.046703 1.134266 42 V 0.074865 1.979392 43 V 0.290475 1.712203 44 V 0.296777 1.832721 45 V 0.300728 1.836777 46 V 0.313365 1.716613 47 V 0.332293 2.453572 48 V 0.372714 2.480473 49 V 0.422005 1.879991 50 V 0.430424 1.803947 51 V 0.464836 1.872684 52 V 0.538029 2.609158 53 V 0.547984 2.597590 54 V 0.562639 2.770735 55 V 0.584342 2.219506 56 V 0.596207 2.353775 57 V 0.624000 2.255992 58 V 0.644506 2.400645 59 V 0.664570 2.330954 60 V 0.667808 2.386598 61 V 0.683943 2.185241 62 V 0.694514 2.309141 63 V 0.708258 2.312458 64 V 0.722077 2.207908 65 V 0.731621 2.517899 66 V 0.740131 2.493225 67 V 0.742181 2.439526 68 V 0.756612 2.544514 69 V 0.775130 2.530870 70 V 0.780945 2.531575 71 V 0.833752 2.829712 72 V 0.899225 3.144224 73 V 0.990854 2.654042 74 V 1.038151 2.401628 75 V 1.060775 2.419598 76 V 1.192486 2.555413 77 V 1.260237 2.474308 78 V 1.268341 2.487975 79 V 1.278084 2.571023 80 V 1.306357 2.569955 81 V 1.314730 2.586067 82 V 1.429404 2.723792 83 V 1.431989 2.726922 84 V 1.551819 3.181581 85 V 1.602222 3.023055 86 V 1.608000 3.089914 87 V 1.629611 3.177269 88 V 1.637285 3.130044 89 V 1.649764 3.208322 90 V 1.656240 2.979292 91 V 1.689726 3.239267 92 V 1.699171 3.456916 93 V 1.723300 3.259827 94 V 1.824022 2.908444 95 V 1.825236 3.008450 96 V 1.836832 2.911415 97 V 1.857740 3.312366 98 V 1.863292 3.238994 99 V 1.878739 3.248405 100 V 1.892854 3.426790 101 V 1.908257 3.285790 102 V 1.912871 3.223078 103 V 1.917194 3.301317 104 V 1.931472 3.176979 105 V 1.934998 3.317983 106 V 2.053219 3.507222 107 V 2.111077 3.441927 108 V 2.119323 3.458778 109 V 2.143741 3.477198 110 V 2.204359 3.393041 111 V 2.224206 3.407129 112 V 2.231156 3.433922 113 V 2.271044 3.528714 114 V 2.399112 3.662610 115 V 2.406590 3.749760 116 V 2.417582 3.647350 117 V 2.448435 3.593965 118 V 2.451081 3.622825 119 V 2.461295 3.715183 120 V 2.476842 3.640602 121 V 2.489374 3.754592 122 V 2.505355 3.879103 123 V 2.530018 3.877363 124 V 2.637046 4.286800 125 V 2.669089 3.798168 126 V 2.684673 3.958104 127 V 2.702017 3.959885 128 V 2.734558 4.104634 129 V 2.744391 4.158796 130 V 2.747828 4.175984 131 V 2.768365 4.278095 132 V 2.818435 4.288176 133 V 2.976228 4.922307 134 V 3.039661 4.970642 135 V 3.049555 4.958357 136 V 3.068331 5.016132 137 V 3.210187 5.058764 138 V 3.221872 5.098105 139 V 3.223541 5.207030 140 V 3.238830 5.190630 141 V 3.255863 5.142681 142 V 3.282847 5.636986 143 V 3.311228 5.197429 144 V 3.333500 5.347170 145 V 3.797565 9.892244 146 V 3.987803 10.414438 147 V 4.311983 10.166111 148 V 4.334692 10.116073 149 V 4.340153 10.137432 150 V 4.347359 10.183530 Total kinetic energy from orbitals= 2.866402149948D+02 1\1\GINC-CX1-29-10-1\SP\RB3LYP\6-31G(d,p)\C4H12N1O1(1+)\SCAN-USER-1\16 -Oct-2013\0\\# b3lyp/6-31g(d,p) nosymm geom=connectivity pop=full\\[N( CH3)4]+ Optimisation\\1,1\N,0,-3.646053,-2.936089,-0.01191\C,0,-5.1484 45,-2.922874,-0.08799\H,0,-5.494697,-1.888485,-0.118674\H,0,-5.456853, -3.45675,-0.985617\H,0,-5.550963,-3.419271,0.795061\C,0,-3.05037,-2.23 0256,-1.260104\H,0,-3.380203,-1.188575,-1.20282\H,0,-1.967071,-2.29308 7,-1.130332\C,0,-3.183487,-2.200827,1.215641\H,0,-3.565416,-2.713616,2 .098634\H,0,-2.093052,-2.193145,1.237946\H,0,-3.564936,-1.179263,1.188 522\C,0,-3.153232,-4.362223,0.020074\H,0,-2.068846,-4.356499,0.135561\ H,0,-3.61593,-4.873426,0.864338\H,0,-3.42605,-4.84253,-0.918111\O,0,-3 .421681,-2.886637,-2.408234\H,0,-4.119434,-2.409984,-2.877877\\Version =ES64L-G09RevD.01\HF=-289.3947061\RMSD=6.051e-09\Dipole=-0.3773789,0.4 762061,0.5803546\Quadrupole=25.7942553,-0.9043511,-24.8899042,36.29661 02,3.8145216,-1.4668435\PG=C01 [X(C4H12N1O1)]\\@ A FOOL CAN ASK MORE QUESTIONS THAN A WISE MAN CAN ANSWER. Job cpu time: 0 days 0 hours 0 minutes 42.3 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 16 21:20:45 2013.