Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/88902/Gau-18959.inp" -scrdir="/home/scan-user-1/run/88902/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 18960. 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 2-Mar-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6624393.cx1b/rwf ---------------------------------------------------------------------- # opt=tight freq b3lyp/6-31g(d,p) nosymm pop=(nbo,full) geom=connectiv ity int=ultrafine scf=conver=9 ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=3,28=1,40=1/1,7; 7/30=1/1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7/30=1/1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110,15=1/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -2.90018 -0.12356 -0.00739 H -3.25022 0.90722 0.05756 H -3.24058 -0.57537 -0.93761 H -3.25557 -0.69335 0.85124 C -0.88395 0.61677 -1.26504 C -0.87895 0.60011 1.21442 C -0.88829 -1.54359 -0.00478 H -1.29893 1.62475 -1.18683 H 0.20645 0.64702 -1.17971 H -1.26308 0.10767 2.10798 H 0.21146 0.57169 1.21746 H -1.22673 1.63348 1.18595 H 0.20291 -1.53492 -0.00684 H -1.25022 -2.05001 0.89007 H -1.269 -2.04489 -0.89338 N -1.39097 -0.1257 0.00096 O -1.35304 0.00597 -2.40249 H -0.66314 -0.51681 -2.83302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 estimate D2E/DX2 ! ! R2 R(1,3) 1.0887 estimate D2E/DX2 ! ! R3 R(1,4) 1.09 estimate D2E/DX2 ! ! R4 R(1,16) 1.5092 estimate D2E/DX2 ! ! R5 R(5,8) 1.0929 estimate D2E/DX2 ! ! R6 R(5,9) 1.0942 estimate D2E/DX2 ! ! R7 R(5,16) 1.5528 estimate D2E/DX2 ! ! R8 R(5,17) 1.3736 estimate D2E/DX2 ! ! R9 R(6,10) 1.0902 estimate D2E/DX2 ! ! R10 R(6,11) 1.0908 estimate D2E/DX2 ! ! R11 R(6,12) 1.0907 estimate D2E/DX2 ! ! R12 R(6,16) 1.5038 estimate D2E/DX2 ! ! R13 R(7,13) 1.0912 estimate D2E/DX2 ! ! R14 R(7,14) 1.09 estimate D2E/DX2 ! ! R15 R(7,15) 1.089 estimate D2E/DX2 ! ! R16 R(7,16) 1.5044 estimate D2E/DX2 ! ! R17 R(17,18) 0.9668 estimate D2E/DX2 ! ! A1 A(2,1,3) 110.0465 estimate D2E/DX2 ! ! A2 A(2,1,4) 110.0304 estimate D2E/DX2 ! ! A3 A(2,1,16) 108.7832 estimate D2E/DX2 ! ! A4 A(3,1,4) 110.7416 estimate D2E/DX2 ! ! A5 A(3,1,16) 108.469 estimate D2E/DX2 ! ! A6 A(4,1,16) 108.7195 estimate D2E/DX2 ! ! A7 A(8,5,9) 110.3248 estimate D2E/DX2 ! ! A8 A(8,5,16) 104.9924 estimate D2E/DX2 ! ! A9 A(8,5,17) 109.8592 estimate D2E/DX2 ! ! A10 A(9,5,16) 105.9644 estimate D2E/DX2 ! ! A11 A(9,5,17) 114.657 estimate D2E/DX2 ! ! A12 A(16,5,17) 110.5483 estimate D2E/DX2 ! ! A13 A(10,6,11) 109.7654 estimate D2E/DX2 ! ! A14 A(10,6,12) 109.6945 estimate D2E/DX2 ! ! A15 A(10,6,16) 108.8688 estimate D2E/DX2 ! ! A16 A(11,6,12) 110.0913 estimate D2E/DX2 ! ! A17 A(11,6,16) 109.2708 estimate D2E/DX2 ! ! A18 A(12,6,16) 109.1268 estimate D2E/DX2 ! ! A19 A(13,7,14) 109.7104 estimate D2E/DX2 ! ! A20 A(13,7,15) 110.5915 estimate D2E/DX2 ! ! A21 A(13,7,16) 109.0658 estimate D2E/DX2 ! ! A22 A(14,7,15) 109.872 estimate D2E/DX2 ! ! A23 A(14,7,16) 108.8933 estimate D2E/DX2 ! ! A24 A(15,7,16) 108.6735 estimate D2E/DX2 ! ! A25 A(1,16,5) 108.7437 estimate D2E/DX2 ! ! A26 A(1,16,6) 110.136 estimate D2E/DX2 ! ! A27 A(1,16,7) 109.6003 estimate D2E/DX2 ! ! A28 A(5,16,6) 108.4173 estimate D2E/DX2 ! ! A29 A(5,16,7) 109.7831 estimate D2E/DX2 ! ! A30 A(6,16,7) 110.1335 estimate D2E/DX2 ! ! A31 A(5,17,18) 111.4399 estimate D2E/DX2 ! ! D1 D(2,1,16,5) -63.3548 estimate D2E/DX2 ! ! D2 D(2,1,16,6) 55.3155 estimate D2E/DX2 ! ! D3 D(2,1,16,7) 176.6298 estimate D2E/DX2 ! ! D4 D(3,1,16,5) 56.3358 estimate D2E/DX2 ! ! D5 D(3,1,16,6) 175.0061 estimate D2E/DX2 ! ! D6 D(3,1,16,7) -63.6796 estimate D2E/DX2 ! ! D7 D(4,1,16,5) 176.8278 estimate D2E/DX2 ! ! D8 D(4,1,16,6) -64.502 estimate D2E/DX2 ! ! D9 D(4,1,16,7) 56.8124 estimate D2E/DX2 ! ! D10 D(8,5,16,1) 59.5372 estimate D2E/DX2 ! ! D11 D(8,5,16,6) -60.2084 estimate D2E/DX2 ! ! D12 D(8,5,16,7) 179.4391 estimate D2E/DX2 ! ! D13 D(9,5,16,1) 176.3205 estimate D2E/DX2 ! ! D14 D(9,5,16,6) 56.5749 estimate D2E/DX2 ! ! D15 D(9,5,16,7) -63.7776 estimate D2E/DX2 ! ! D16 D(17,5,16,1) -58.8849 estimate D2E/DX2 ! ! D17 D(17,5,16,6) -178.6305 estimate D2E/DX2 ! ! D18 D(17,5,16,7) 61.017 estimate D2E/DX2 ! ! D19 D(8,5,17,18) 140.697 estimate D2E/DX2 ! ! D20 D(9,5,17,18) 15.7964 estimate D2E/DX2 ! ! D21 D(16,5,17,18) -103.8909 estimate D2E/DX2 ! ! D22 D(10,6,16,1) 58.9301 estimate D2E/DX2 ! ! D23 D(10,6,16,5) 177.8002 estimate D2E/DX2 ! ! D24 D(10,6,16,7) -62.0656 estimate D2E/DX2 ! ! D25 D(11,6,16,1) 178.803 estimate D2E/DX2 ! ! D26 D(11,6,16,5) -62.3269 estimate D2E/DX2 ! ! D27 D(11,6,16,7) 57.8074 estimate D2E/DX2 ! ! D28 D(12,6,16,1) -60.7713 estimate D2E/DX2 ! ! D29 D(12,6,16,5) 58.0988 estimate D2E/DX2 ! ! D30 D(12,6,16,7) 178.2331 estimate D2E/DX2 ! ! D31 D(13,7,16,1) 179.5465 estimate D2E/DX2 ! ! D32 D(13,7,16,5) 60.1681 estimate D2E/DX2 ! ! D33 D(13,7,16,6) -59.1377 estimate D2E/DX2 ! ! D34 D(14,7,16,1) -60.7543 estimate D2E/DX2 ! ! D35 D(14,7,16,5) 179.8672 estimate D2E/DX2 ! ! D36 D(14,7,16,6) 60.5615 estimate D2E/DX2 ! ! D37 D(15,7,16,1) 58.9094 estimate D2E/DX2 ! ! D38 D(15,7,16,5) -60.469 estimate D2E/DX2 ! ! D39 D(15,7,16,6) -179.7748 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 97 maximum allowed number of steps= 108. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.900175 -0.123561 -0.007389 2 1 0 -3.250215 0.907221 0.057560 3 1 0 -3.240576 -0.575372 -0.937613 4 1 0 -3.255572 -0.693354 0.851236 5 6 0 -0.883950 0.616773 -1.265037 6 6 0 -0.878954 0.600114 1.214417 7 6 0 -0.888291 -1.543589 -0.004775 8 1 0 -1.298926 1.624748 -1.186829 9 1 0 0.206452 0.647015 -1.179707 10 1 0 -1.263079 0.107671 2.107975 11 1 0 0.211460 0.571687 1.217459 12 1 0 -1.226734 1.633480 1.185954 13 1 0 0.202911 -1.534919 -0.006843 14 1 0 -1.250220 -2.050013 0.890068 15 1 0 -1.269000 -2.044895 -0.893377 16 7 0 -1.390970 -0.125702 0.000957 17 8 0 -1.353035 0.005969 -2.402485 18 1 0 -0.663138 -0.516812 -2.833024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090531 0.000000 3 H 1.088725 1.785650 0.000000 4 H 1.090050 1.786558 1.792798 0.000000 5 C 2.488963 2.726322 2.661222 3.437970 0.000000 6 C 2.470192 2.656221 3.404447 2.730068 2.479515 7 C 2.462552 3.404268 2.709405 2.657005 2.501088 8 H 2.647954 2.422989 2.944935 3.654555 1.092856 9 H 3.408702 3.680636 3.665357 4.231658 1.094154 10 H 2.684831 2.965163 3.694949 2.488185 3.432220 11 H 3.415537 3.666216 4.228077 3.708741 2.713806 12 H 2.704009 2.428003 3.666623 3.105218 2.675547 13 H 3.408970 4.229926 3.693869 3.661371 2.719209 14 H 2.690539 3.665826 3.078393 2.421460 3.448243 15 H 2.671560 3.680283 2.459383 2.969311 2.714935 16 N 1.509230 2.127657 2.122300 2.126486 1.552765 17 O 2.854278 3.234713 2.458987 3.833458 1.373649 18 H 3.625354 4.132350 3.199875 4.508398 1.947397 6 7 8 9 10 6 C 0.000000 7 C 2.466167 0.000000 8 H 2.644283 3.406499 0.000000 9 H 2.629094 2.716187 1.795042 0.000000 10 H 1.090183 2.707552 3.627470 3.641328 0.000000 11 H 1.090789 2.679123 3.028334 2.398354 1.783983 12 H 1.090691 3.409714 2.373897 2.936577 1.783126 13 H 2.687057 1.091238 3.692069 2.477188 3.052816 14 H 2.695592 1.090047 4.221344 3.698624 2.477713 15 H 3.404556 1.088972 3.681479 3.083070 3.693466 16 N 1.503813 1.504368 2.117400 2.131388 2.123757 17 O 3.695909 2.892426 2.025140 2.082817 4.512503 18 H 4.204269 3.017276 2.774971 2.200940 5.016311 11 12 13 14 15 11 H 0.000000 12 H 1.787959 0.000000 13 H 2.436550 3.674970 0.000000 14 H 3.019438 3.695432 1.783637 0.000000 15 H 3.673403 4.225618 1.792356 1.783551 0.000000 16 N 2.129322 2.127419 2.127536 2.124453 2.120852 17 O 3.983927 3.942288 3.245675 3.883109 2.547648 18 H 4.284409 4.592775 3.126321 4.069003 2.542506 16 17 18 16 N 0.000000 17 O 2.407345 0.000000 18 H 2.951975 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): 4.5528788 2.6802828 2.6737092 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 284.9048668876 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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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=65943061. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -289.394707493 A.U. after 13 cycles NFock= 13 Conv=0.93D-09 -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 -0.91950 Alpha occ. eigenvalues -- -0.90389 -0.80329 -0.73459 -0.70803 -0.69722 Alpha occ. eigenvalues -- -0.66946 -0.63563 -0.60344 -0.59483 -0.58369 Alpha occ. eigenvalues -- -0.57759 -0.57478 -0.57242 -0.52930 -0.48763 Alpha virt. eigenvalues -- -0.12460 -0.09723 -0.06800 -0.06443 -0.06157 Alpha virt. eigenvalues -- -0.05046 -0.02878 -0.02504 -0.01877 -0.01199 Alpha virt. eigenvalues -- 0.00023 0.00605 0.01062 0.02306 0.03736 Alpha virt. eigenvalues -- 0.04671 0.07486 0.29048 0.29678 0.30073 Alpha virt. eigenvalues -- 0.31336 0.33228 0.37271 0.42200 0.43042 Alpha virt. eigenvalues -- 0.46483 0.53801 0.54797 0.56263 0.58434 Alpha virt. eigenvalues -- 0.59620 0.62400 0.64450 0.66457 0.66780 Alpha virt. eigenvalues -- 0.68395 0.69452 0.70825 0.72208 0.73161 Alpha virt. eigenvalues -- 0.74013 0.74218 0.75661 0.77513 0.78095 Alpha virt. eigenvalues -- 0.83375 0.89923 0.99083 1.03815 1.06077 Alpha virt. eigenvalues -- 1.19253 1.26024 1.26831 1.27808 1.30637 Alpha virt. eigenvalues -- 1.31473 1.42937 1.43201 1.55177 1.60223 Alpha virt. eigenvalues -- 1.60798 1.62961 1.63727 1.64977 1.65625 Alpha virt. eigenvalues -- 1.68972 1.69918 1.72328 1.82402 1.82524 Alpha virt. eigenvalues -- 1.83682 1.85774 1.86328 1.87874 1.89286 Alpha virt. eigenvalues -- 1.90825 1.91287 1.91719 1.93147 1.93500 Alpha virt. eigenvalues -- 2.05322 2.11108 2.11934 2.14372 2.20435 Alpha virt. eigenvalues -- 2.22420 2.23115 2.27104 2.39913 2.40660 Alpha virt. eigenvalues -- 2.41757 2.44843 2.45108 2.46129 2.47684 Alpha virt. eigenvalues -- 2.48936 2.50535 2.53002 2.63703 2.66909 Alpha virt. eigenvalues -- 2.68466 2.70202 2.73454 2.74438 2.74783 Alpha virt. eigenvalues -- 2.76836 2.81845 2.97623 3.03966 3.04956 Alpha virt. eigenvalues -- 3.06833 3.21018 3.22188 3.22354 3.23884 Alpha virt. eigenvalues -- 3.25587 3.28284 3.31123 3.33348 3.79754 Alpha virt. eigenvalues -- 3.98780 4.31198 4.33470 4.34013 4.34737 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 C 1S -0.00001 0.00000 -0.00017 -0.00064 -0.00075 2 2S -0.00005 -0.00001 -0.00046 -0.00044 -0.00042 3 2PX 0.00001 0.00027 -0.00007 -0.00006 -0.00004 4 2PY 0.00000 0.00000 -0.00010 -0.00007 0.00013 5 2PZ -0.00005 0.00000 0.00013 -0.00010 0.00000 6 3S 0.00028 -0.00025 0.00171 0.00155 0.00153 7 3PX -0.00021 -0.00009 0.00073 0.00068 0.00057 8 3PY -0.00025 -0.00002 0.00083 0.00066 -0.00131 9 3PZ -0.00017 0.00005 -0.00116 0.00109 -0.00005 10 4XX -0.00003 0.00027 -0.00007 -0.00005 -0.00004 11 4YY 0.00001 0.00002 -0.00016 -0.00012 -0.00007 12 4ZZ 0.00005 0.00001 -0.00010 -0.00010 -0.00013 13 4XY -0.00001 0.00000 0.00004 0.00005 -0.00010 14 4XZ -0.00002 0.00001 -0.00008 0.00009 0.00000 15 4YZ -0.00001 0.00000 -0.00003 0.00004 -0.00001 16 2 H 1S -0.00001 -0.00001 -0.00017 -0.00017 0.00006 17 2S 0.00014 -0.00003 -0.00055 -0.00043 0.00057 18 3PX 0.00002 -0.00005 -0.00006 -0.00003 0.00000 19 3PY 0.00000 0.00002 -0.00003 -0.00002 -0.00002 20 3PZ -0.00001 0.00000 0.00008 -0.00006 0.00000 21 3 H 1S 0.00008 -0.00002 -0.00016 0.00004 -0.00013 22 2S -0.00063 0.00000 -0.00036 0.00062 -0.00052 23 3PX -0.00005 -0.00005 -0.00002 0.00000 -0.00005 24 3PY -0.00003 0.00000 -0.00005 0.00001 0.00008 25 3PZ -0.00003 -0.00002 0.00004 0.00003 -0.00002 26 4 H 1S -0.00004 -0.00002 0.00006 -0.00013 -0.00015 27 2S -0.00007 -0.00005 0.00067 -0.00041 -0.00045 28 3PX 0.00000 -0.00005 0.00001 -0.00005 -0.00003 29 3PY 0.00000 -0.00001 0.00002 -0.00005 0.00007 30 3PZ 0.00002 0.00001 -0.00003 -0.00007 0.00002 31 5 C 1S 0.00000 -0.00002 0.99312 0.00000 -0.00001 32 2S 0.00032 -0.00012 0.04924 -0.00033 -0.00045 33 2PX -0.00018 -0.00008 -0.00051 -0.00002 -0.00007 34 2PY -0.00011 -0.00012 -0.00081 -0.00003 0.00013 35 2PZ -0.00030 0.00016 0.00007 -0.00006 -0.00004 36 3S -0.00186 0.00013 -0.01612 0.00088 0.00204 37 3PX 0.00083 -0.00009 0.00101 0.00055 0.00041 38 3PY 0.00023 -0.00008 0.00097 0.00072 -0.00160 39 3PZ 0.00096 -0.00008 -0.00149 0.00167 0.00000 40 4XX 0.00006 0.00003 -0.00859 -0.00014 -0.00017 41 4YY 0.00002 0.00007 -0.00866 -0.00015 -0.00005 42 4ZZ 0.00007 0.00021 -0.00862 -0.00003 -0.00010 43 4XY 0.00003 0.00006 -0.00004 -0.00002 0.00002 44 4XZ 0.00005 -0.00008 0.00015 -0.00002 0.00003 45 4YZ 0.00003 -0.00012 0.00023 -0.00002 -0.00006 46 6 C 1S 0.00001 -0.00001 -0.00014 0.99299 0.00259 47 2S 0.00007 -0.00002 -0.00035 0.04990 -0.00028 48 2PX 0.00003 -0.00010 -0.00004 -0.00027 -0.00005 49 2PY 0.00002 -0.00014 -0.00005 -0.00040 0.00012 50 2PZ 0.00000 -0.00022 0.00011 -0.00073 0.00000 51 3S -0.00044 -0.00008 0.00137 -0.01581 0.00157 52 3PX 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0.474004 -0.022300 -0.005800 0.003708 4 H 0.391116 -0.024010 -0.022300 0.505069 0.003542 -0.003285 5 C -0.039802 -0.002215 -0.005800 0.003542 4.733967 -0.035583 6 C -0.043573 -0.002720 0.003708 -0.003285 -0.035583 4.920450 7 C -0.046604 0.003875 -0.003003 -0.003244 -0.033168 -0.042112 8 H -0.004800 0.003715 -0.000241 -0.000042 0.402649 -0.000495 9 H 0.004341 -0.000023 0.000337 -0.000158 0.386352 0.000316 10 H -0.002434 -0.000519 0.000006 0.003094 0.002799 0.391296 11 H 0.003940 0.000043 -0.000182 -0.000009 -0.003342 0.389134 12 H -0.003424 0.003260 0.000017 -0.000321 -0.002561 0.389737 13 H 0.003936 -0.000202 0.000014 0.000049 -0.002093 -0.003159 14 H -0.003366 0.000019 -0.000308 0.003397 0.003678 -0.002645 15 H -0.002800 0.000042 0.003210 -0.000538 -0.003738 0.004100 16 N 0.234236 -0.030278 -0.028628 -0.029291 0.165880 0.232364 17 O -0.004480 -0.000239 0.011022 0.000073 0.274759 0.002112 18 H 0.000025 0.000003 -0.000289 -0.000005 -0.025485 -0.000082 7 8 9 10 11 12 1 C -0.046604 -0.004800 0.004341 -0.002434 0.003940 -0.003424 2 H 0.003875 0.003715 -0.000023 -0.000519 0.000043 0.003260 3 H -0.003003 -0.000241 0.000337 0.000006 -0.000182 0.000017 4 H -0.003244 -0.000042 -0.000158 0.003094 -0.000009 -0.000321 5 C -0.033168 0.402649 0.386352 0.002799 -0.003342 -0.002561 6 C -0.042112 -0.000495 0.000316 0.391296 0.389134 0.389737 7 C 4.942800 0.004591 -0.005391 -0.003453 -0.003091 0.004072 8 H 0.004591 0.530527 -0.033449 -0.000247 -0.000399 0.004623 9 H -0.005391 -0.033449 0.556291 -0.000068 0.003946 -0.000731 10 H -0.003453 -0.000247 -0.000068 0.496935 -0.023207 -0.023140 11 H -0.003091 -0.000399 0.003946 -0.023207 0.506258 -0.023638 12 H 0.004072 0.004623 -0.000731 -0.023140 -0.023638 0.501415 13 H 0.387541 -0.000034 0.003612 -0.000344 0.003266 0.000004 14 H 0.392163 -0.000144 -0.000040 0.002950 -0.000387 0.000010 15 H 0.386621 0.000225 0.000186 -0.000054 0.000036 -0.000187 16 N 0.225072 -0.048965 -0.039506 -0.027540 -0.029725 -0.029918 17 O -0.000104 -0.037689 -0.025107 -0.000081 0.000026 0.000045 18 H 0.001971 0.005452 -0.011227 0.000003 -0.000013 0.000004 13 14 15 16 17 18 1 C 0.003936 -0.003366 -0.002800 0.234236 -0.004480 0.000025 2 H -0.000202 0.000019 0.000042 -0.030278 -0.000239 0.000003 3 H 0.000014 -0.000308 0.003210 -0.028628 0.011022 -0.000289 4 H 0.000049 0.003397 -0.000538 -0.029291 0.000073 -0.000005 5 C -0.002093 0.003678 -0.003738 0.165880 0.274759 -0.025485 6 C -0.003159 -0.002645 0.004100 0.232364 0.002112 -0.000082 7 C 0.387541 0.392163 0.386621 0.225072 -0.000104 0.001971 8 H -0.000034 -0.000144 0.000225 -0.048965 -0.037689 0.005452 9 H 0.003612 -0.000040 0.000186 -0.039506 -0.025107 -0.011227 10 H -0.000344 0.002950 -0.000054 -0.027540 -0.000081 0.000003 11 H 0.003266 -0.000387 0.000036 -0.029725 0.000026 -0.000013 12 H 0.000004 0.000010 -0.000187 -0.029918 0.000045 0.000004 13 H 0.514753 -0.023185 -0.023884 -0.030479 -0.000481 -0.000044 14 H -0.023185 0.493675 -0.021882 -0.028513 0.000204 -0.000018 15 H -0.023884 -0.021882 0.498316 -0.032513 0.010597 0.000200 16 N -0.030479 -0.028513 -0.032513 6.962902 -0.062562 0.000483 17 O -0.000481 0.000204 0.010597 -0.062562 8.022578 0.297588 18 H -0.000044 -0.000018 0.000200 0.000483 0.297588 0.377024 Mulliken charges: 1 1 C -0.202777 2 H 0.175555 3 H 0.200866 4 H 0.176863 5 C 0.180159 6 C -0.199562 7 C -0.208537 8 H 0.174721 9 H 0.160320 10 H 0.184004 11 H 0.177344 12 H 0.180732 13 H 0.170730 14 H 0.184391 15 H 0.182061 16 N -0.403019 17 O -0.488261 18 H 0.354410 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.350507 5 C 0.515200 6 C 0.342519 7 C 0.328645 16 N -0.403019 17 O -0.133851 Electronic spatial extent (au): = 978.6396 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.1729 Y= -0.9664 Z= -0.3802 Tot= 5.2762 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.7770 YY= -30.1678 ZZ= -29.1547 XY= 0.7762 XZ= -3.7941 YZ= 2.1172 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.2562 YY= -2.1346 ZZ= -1.1215 XY= 0.7762 XZ= -3.7941 YZ= 2.1172 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 118.4870 YYY= 9.1626 ZZZ= 28.9599 XYY= 42.3585 XXY= 2.5706 XXZ= 20.5067 XZZ= 52.9495 YZZ= -3.6909 YYZ= 11.0026 XYZ= -0.7228 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -508.0380 YYYY= -179.7866 ZZZZ= -322.0147 XXXY= -12.5785 XXXZ= -61.5136 YYYX= -16.8944 YYYZ= -1.5198 ZZZX= -72.0378 ZZZY= 23.3878 XXYY= -121.8900 XXZZ= -174.3893 YYZZ= -85.5911 XXYZ= -1.0445 YYXZ= -15.7005 ZZXY= 2.7888 N-N= 2.849048668876D+02 E-N=-1.231895756783D+03 KE= 2.866401822810D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.351295 29.027823 2 O -14.637524 21.960084 3 O -10.470740 15.888911 4 O -10.412725 15.883936 5 O -10.410942 15.883879 6 O -10.404202 15.883933 7 O -1.244051 2.354085 8 O -1.175406 1.984380 9 O -0.924912 1.422262 10 O -0.919501 1.421130 11 O -0.903890 1.626830 12 O -0.803288 1.580117 13 O -0.734589 1.536231 14 O -0.708029 1.244269 15 O -0.697220 1.266488 16 O -0.669458 1.337237 17 O -0.635633 1.333492 18 O -0.603444 1.141947 19 O -0.594831 1.252874 20 O -0.583686 1.358570 21 O -0.577593 1.185319 22 O -0.574778 1.227054 23 O -0.572419 1.231023 24 O -0.529298 2.014031 25 O -0.487633 2.274187 26 V -0.124596 1.110285 27 V -0.097235 1.335570 28 V -0.068003 1.404466 29 V -0.064433 1.357128 30 V -0.061566 1.746730 31 V -0.050459 1.450203 32 V -0.028775 1.349842 33 V -0.025041 1.388938 34 V -0.018774 1.512166 35 V -0.011988 1.090558 36 V 0.000234 1.312566 37 V 0.006053 1.111335 38 V 0.010623 1.309118 39 V 0.023055 1.305633 40 V 0.037364 1.155004 41 V 0.046707 1.134295 42 V 0.074858 1.979314 43 V 0.290485 1.712194 44 V 0.296782 1.832733 45 V 0.300729 1.836850 46 V 0.313360 1.716520 47 V 0.332283 2.453603 48 V 0.372708 2.480470 49 V 0.421996 1.880017 50 V 0.430419 1.803964 51 V 0.464829 1.872696 52 V 0.538014 2.609117 53 V 0.547973 2.597529 54 V 0.562626 2.770775 55 V 0.584337 2.219417 56 V 0.596203 2.353939 57 V 0.623998 2.256059 58 V 0.644501 2.400488 59 V 0.664569 2.330881 60 V 0.667803 2.386838 61 V 0.683953 2.185335 62 V 0.694516 2.308970 63 V 0.708249 2.312420 64 V 0.722076 2.207957 65 V 0.731613 2.517945 66 V 0.740135 2.493121 67 V 0.742181 2.439562 68 V 0.756606 2.544526 69 V 0.775131 2.530881 70 V 0.780948 2.531540 71 V 0.833745 2.829717 72 V 0.899233 3.144270 73 V 0.990830 2.653979 74 V 1.038151 2.401632 75 V 1.060769 2.419577 76 V 1.192531 2.555455 77 V 1.260240 2.474253 78 V 1.268310 2.488000 79 V 1.278077 2.571009 80 V 1.306370 2.569957 81 V 1.314735 2.586102 82 V 1.429374 2.723869 83 V 1.432008 2.726808 84 V 1.551774 3.181554 85 V 1.602227 3.023065 86 V 1.607976 3.089870 87 V 1.629612 3.177543 88 V 1.637268 3.129837 89 V 1.649765 3.208370 90 V 1.656246 2.979206 91 V 1.689718 3.239014 92 V 1.699184 3.457209 93 V 1.723285 3.259757 94 V 1.824017 2.908470 95 V 1.825238 3.008442 96 V 1.836821 2.911538 97 V 1.857745 3.312250 98 V 1.863283 3.238966 99 V 1.878739 3.248418 100 V 1.892857 3.426828 101 V 1.908251 3.285657 102 V 1.912869 3.223064 103 V 1.917185 3.301448 104 V 1.931471 3.177009 105 V 1.934998 3.317942 106 V 2.053220 3.507265 107 V 2.111076 3.442005 108 V 2.119339 3.458748 109 V 2.143721 3.477119 110 V 2.204350 3.393043 111 V 2.224204 3.407272 112 V 2.231152 3.433766 113 V 2.271035 3.528724 114 V 2.399129 3.662633 115 V 2.406600 3.749743 116 V 2.417572 3.647306 117 V 2.448426 3.593915 118 V 2.451085 3.622845 119 V 2.461286 3.715177 120 V 2.476836 3.640632 121 V 2.489362 3.754574 122 V 2.505350 3.879130 123 V 2.530017 3.877358 124 V 2.637032 4.286808 125 V 2.669090 3.798188 126 V 2.684657 3.958053 127 V 2.702020 3.959897 128 V 2.734541 4.104706 129 V 2.744383 4.158771 130 V 2.747830 4.175944 131 V 2.768356 4.278063 132 V 2.818446 4.288181 133 V 2.976230 4.922302 134 V 3.039664 4.970668 135 V 3.049558 4.958348 136 V 3.068325 5.016104 137 V 3.210182 5.058764 138 V 3.221877 5.097722 139 V 3.223538 5.207313 140 V 3.238835 5.190619 141 V 3.255869 5.142540 142 V 3.282836 5.637401 143 V 3.311228 5.197502 144 V 3.333482 5.346837 145 V 3.797535 9.892347 146 V 3.987801 10.414416 147 V 4.311978 10.166151 148 V 4.334701 10.116053 149 V 4.340135 10.137362 150 V 4.347374 10.183571 Total kinetic energy from orbitals= 2.866401822810D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Title Card Required Storage needed: 68640 in NPA, 90789 in NBO (1703934200 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99946 -10.28105 2 C 1 S Val( 2S) 1.11563 -0.46697 3 C 1 S Ryd( 3S) 0.00133 1.11952 4 C 1 S Ryd( 4S) 0.00002 4.14322 5 C 1 px Val( 2p) 0.77986 -0.25346 6 C 1 px Ryd( 3p) 0.00342 0.40799 7 C 1 py Val( 2p) 1.28730 -0.29255 8 C 1 py Ryd( 3p) 0.00321 0.53393 9 C 1 pz Val( 2p) 1.29414 -0.29210 10 C 1 pz Ryd( 3p) 0.00332 0.53657 11 C 1 dxy Ryd( 3d) 0.00038 2.00904 12 C 1 dxz Ryd( 3d) 0.00037 2.01467 13 C 1 dyz Ryd( 3d) 0.00069 2.20084 14 C 1 dx2y2 Ryd( 3d) 0.00135 2.15580 15 C 1 dz2 Ryd( 3d) 0.00092 2.19357 16 H 2 S Val( 1S) 0.73334 -0.08689 17 H 2 S Ryd( 2S) 0.00051 0.48621 18 H 2 px Ryd( 2p) 0.00012 2.18301 19 H 2 py Ryd( 2p) 0.00032 2.76439 20 H 2 pz Ryd( 2p) 0.00006 2.18229 21 H 3 S Val( 1S) 0.71597 -0.06909 22 H 3 S Ryd( 2S) 0.00104 0.50178 23 H 3 px Ryd( 2p) 0.00011 2.18953 24 H 3 py Ryd( 2p) 0.00010 2.30552 25 H 3 pz Ryd( 2p) 0.00031 2.66888 26 H 4 S Val( 1S) 0.73254 -0.08632 27 H 4 S Ryd( 2S) 0.00050 0.48129 28 H 4 px Ryd( 2p) 0.00012 2.18390 29 H 4 py Ryd( 2p) 0.00014 2.35690 30 H 4 pz Ryd( 2p) 0.00024 2.58595 31 C 5 S Cor( 1S) 1.99939 -10.36052 32 C 5 S Val( 2S) 1.01815 -0.45914 33 C 5 S Ryd( 3S) 0.00457 1.04921 34 C 5 S Ryd( 4S) 0.00008 4.14403 35 C 5 px Val( 2p) 1.15544 -0.29671 36 C 5 px Ryd( 3p) 0.00507 0.59805 37 C 5 py Val( 2p) 1.03625 -0.29346 38 C 5 py Ryd( 3p) 0.00291 0.50418 39 C 5 pz Val( 2p) 0.67536 -0.25988 40 C 5 pz Ryd( 3p) 0.00622 0.44665 41 C 5 dxy Ryd( 3d) 0.00090 2.00593 42 C 5 dxz Ryd( 3d) 0.00150 1.96347 43 C 5 dyz Ryd( 3d) 0.00200 2.00476 44 C 5 dx2y2 Ryd( 3d) 0.00131 2.24957 45 C 5 dz2 Ryd( 3d) 0.00240 2.11641 46 C 6 S Cor( 1S) 1.99946 -10.28951 47 C 6 S Val( 2S) 1.11158 -0.47377 48 C 6 S Ryd( 3S) 0.00117 1.11091 49 C 6 S Ryd( 4S) 0.00002 4.13711 50 C 6 px Val( 2p) 1.22831 -0.29570 51 C 6 px Ryd( 3p) 0.00304 0.51081 52 C 6 py Val( 2p) 1.17274 -0.29166 53 C 6 py Ryd( 3p) 0.00312 0.49499 54 C 6 pz Val( 2p) 0.96591 -0.27557 55 C 6 pz Ryd( 3p) 0.00305 0.44533 56 C 6 dxy Ryd( 3d) 0.00047 2.00250 57 C 6 dxz Ryd( 3d) 0.00056 1.98814 58 C 6 dyz Ryd( 3d) 0.00092 2.08111 59 C 6 dx2y2 Ryd( 3d) 0.00091 2.30503 60 C 6 dz2 Ryd( 3d) 0.00088 2.16354 61 C 7 S Cor( 1S) 1.99946 -10.28745 62 C 7 S Val( 2S) 1.11197 -0.47223 63 C 7 S Ryd( 3S) 0.00128 1.10862 64 C 7 S Ryd( 4S) 0.00002 4.13895 65 C 7 px Val( 2p) 1.22633 -0.29414 66 C 7 px Ryd( 3p) 0.00309 0.51469 67 C 7 py Val( 2p) 0.84950 -0.26494 68 C 7 py Ryd( 3p) 0.00352 0.41197 69 C 7 pz Val( 2p) 1.29138 -0.30008 70 C 7 pz Ryd( 3p) 0.00353 0.52154 71 C 7 dxy Ryd( 3d) 0.00059 1.95746 72 C 7 dxz Ryd( 3d) 0.00042 2.03423 73 C 7 dyz Ryd( 3d) 0.00065 2.17275 74 C 7 dx2y2 Ryd( 3d) 0.00116 2.20280 75 C 7 dz2 Ryd( 3d) 0.00091 2.17604 76 H 8 S Val( 1S) 0.74921 -0.09726 77 H 8 S Ryd( 2S) 0.00119 0.46587 78 H 8 px Ryd( 2p) 0.00012 2.31156 79 H 8 py Ryd( 2p) 0.00042 2.74613 80 H 8 pz Ryd( 2p) 0.00004 2.16123 81 H 9 S Val( 1S) 0.76102 -0.11532 82 H 9 S Ryd( 2S) 0.00098 0.45766 83 H 9 px Ryd( 2p) 0.00046 2.81128 84 H 9 py Ryd( 2p) 0.00006 2.20438 85 H 9 pz Ryd( 2p) 0.00006 2.16044 86 H 10 S Val( 1S) 0.72510 -0.08819 87 H 10 S Ryd( 2S) 0.00055 0.47395 88 H 10 px Ryd( 2p) 0.00008 2.24172 89 H 10 py Ryd( 2p) 0.00010 2.28318 90 H 10 pz Ryd( 2p) 0.00032 2.59385 91 H 11 S Val( 1S) 0.73252 -0.09409 92 H 11 S Ryd( 2S) 0.00058 0.47720 93 H 11 px Ryd( 2p) 0.00039 2.83213 94 H 11 py Ryd( 2p) 0.00006 2.15096 95 H 11 pz Ryd( 2p) 0.00006 2.12434 96 H 12 S Val( 1S) 0.73009 -0.09189 97 H 12 S Ryd( 2S) 0.00058 0.47974 98 H 12 px Ryd( 2p) 0.00008 2.22471 99 H 12 py Ryd( 2p) 0.00037 2.76464 100 H 12 pz Ryd( 2p) 0.00006 2.11964 101 H 13 S Val( 1S) 0.73692 -0.09745 102 H 13 S Ryd( 2S) 0.00053 0.47595 103 H 13 px Ryd( 2p) 0.00039 2.83021 104 H 13 py Ryd( 2p) 0.00006 2.10080 105 H 13 pz Ryd( 2p) 0.00006 2.16760 106 H 14 S Val( 1S) 0.72689 -0.08818 107 H 14 S Ryd( 2S) 0.00050 0.47608 108 H 14 px Ryd( 2p) 0.00008 2.23474 109 H 14 py Ryd( 2p) 0.00016 2.26528 110 H 14 pz Ryd( 2p) 0.00026 2.61674 111 H 15 S Val( 1S) 0.72712 -0.08705 112 H 15 S Ryd( 2S) 0.00139 0.48944 113 H 15 px Ryd( 2p) 0.00009 2.24161 114 H 15 py Ryd( 2p) 0.00016 2.26678 115 H 15 pz Ryd( 2p) 0.00026 2.61415 116 N 16 S Cor( 1S) 1.99949 -14.46977 117 N 16 S Val( 2S) 1.27221 -0.81622 118 N 16 S Ryd( 3S) 0.00100 1.51660 119 N 16 S Ryd( 4S) 0.00003 3.90280 120 N 16 px Val( 2p) 1.34872 -0.48976 121 N 16 px Ryd( 3p) 0.00048 0.80326 122 N 16 py Val( 2p) 1.34394 -0.48999 123 N 16 py Ryd( 3p) 0.00072 0.80128 124 N 16 pz Val( 2p) 1.35012 -0.49118 125 N 16 pz Ryd( 3p) 0.00050 0.78767 126 N 16 dxy Ryd( 3d) 0.00082 1.86441 127 N 16 dxz Ryd( 3d) 0.00084 1.85408 128 N 16 dyz Ryd( 3d) 0.00093 2.00197 129 N 16 dx2y2 Ryd( 3d) 0.00100 2.11705 130 N 16 dz2 Ryd( 3d) 0.00083 2.03617 131 O 17 S Cor( 1S) 1.99981 -19.16048 132 O 17 S Val( 2S) 1.66984 -1.07334 133 O 17 S Ryd( 3S) 0.00102 1.32592 134 O 17 S Ryd( 4S) 0.00002 3.52348 135 O 17 px Val( 2p) 1.73883 -0.49300 136 O 17 px Ryd( 3p) 0.00147 0.97034 137 O 17 py Val( 2p) 1.73285 -0.48052 138 O 17 py Ryd( 3p) 0.00180 0.91702 139 O 17 pz Val( 2p) 1.57168 -0.48158 140 O 17 pz Ryd( 3p) 0.00198 0.91620 141 O 17 dxy Ryd( 3d) 0.00162 2.13061 142 O 17 dxz Ryd( 3d) 0.00148 2.14364 143 O 17 dyz Ryd( 3d) 0.00068 2.20227 144 O 17 dx2y2 Ryd( 3d) 0.00131 1.89055 145 O 17 dz2 Ryd( 3d) 0.00104 2.06171 146 H 18 S Val( 1S) 0.47552 -0.01572 147 H 18 S Ryd( 2S) 0.00097 0.45394 148 H 18 px Ryd( 2p) 0.00098 2.57696 149 H 18 py Ryd( 2p) 0.00095 2.34765 150 H 18 pz Ryd( 2p) 0.00085 2.31514 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.49140 1.99946 4.47693 0.01501 6.49140 H 2 0.26565 0.00000 0.73334 0.00101 0.73435 H 3 0.28246 0.00000 0.71597 0.00156 0.71754 H 4 0.26646 0.00000 0.73254 0.00100 0.73354 C 5 0.08846 1.99939 3.88520 0.02695 5.91154 C 6 -0.49214 1.99946 4.47854 0.01414 6.49214 C 7 -0.49382 1.99946 4.47918 0.01518 6.49382 H 8 0.24903 0.00000 0.74921 0.00177 0.75097 H 9 0.23742 0.00000 0.76102 0.00156 0.76258 H 10 0.27385 0.00000 0.72510 0.00105 0.72615 H 11 0.26639 0.00000 0.73252 0.00109 0.73361 H 12 0.26882 0.00000 0.73009 0.00108 0.73118 H 13 0.26205 0.00000 0.73692 0.00104 0.73795 H 14 0.27212 0.00000 0.72689 0.00099 0.72788 H 15 0.27098 0.00000 0.72712 0.00190 0.72902 N 16 -0.32162 1.99949 5.31499 0.00714 7.32162 O 17 -0.72545 1.99981 6.71321 0.01243 8.72545 H 18 0.52073 0.00000 0.47552 0.00375 0.47927 ======================================================================= * Total * 1.00000 11.99708 37.89428 0.10864 50.00000 Natural Population -------------------------------------------------------- Core 11.99708 ( 99.9756% of 12) Valence 37.89428 ( 99.7218% of 38) Natural Minimal Basis 49.89136 ( 99.7827% of 50) Natural Rydberg Basis 0.10864 ( 0.2173% of 50) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.12)2p( 3.36)3p( 0.01) H 2 1S( 0.73) H 3 1S( 0.72) H 4 1S( 0.73) C 5 [core]2S( 1.02)2p( 2.87)3p( 0.01)3d( 0.01) C 6 [core]2S( 1.11)2p( 3.37)3p( 0.01) C 7 [core]2S( 1.11)2p( 3.37)3p( 0.01) H 8 1S( 0.75) H 9 1S( 0.76) H 10 1S( 0.73) H 11 1S( 0.73) H 12 1S( 0.73) H 13 1S( 0.74) H 14 1S( 0.73) H 15 1S( 0.73) N 16 [core]2S( 1.27)2p( 4.04) O 17 [core]2S( 1.67)2p( 5.04)3p( 0.01)3d( 0.01) H 18 1S( 0.48) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 49.69153 0.30847 6 17 0 2 0 0 0.05 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99706 ( 99.976% of 12) Valence Lewis 37.69447 ( 99.196% of 38) ================== ============================ Total Lewis 49.69153 ( 99.383% of 50) ----------------------------------------------------- Valence non-Lewis 0.24573 ( 0.491% of 50) Rydberg non-Lewis 0.06274 ( 0.125% of 50) ================== ============================ Total non-Lewis 0.30847 ( 0.617% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99083) BD ( 1) C 1 - H 2 ( 63.30%) 0.7956* C 1 s( 26.22%)p 2.81( 73.73%)d 0.00( 0.05%) 0.0000 0.5120 0.0033 -0.0004 -0.2593 -0.0233 0.8164 -0.0140 0.0529 -0.0008 -0.0079 -0.0007 0.0026 -0.0185 -0.0110 ( 36.70%) 0.6058* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0112 -0.0200 -0.0010 2. (1.99057) BD ( 1) C 1 - H 3 ( 64.22%) 0.8014* C 1 s( 26.91%)p 2.71( 73.05%)d 0.00( 0.05%) 0.0000 0.5187 0.0037 -0.0003 -0.2557 -0.0203 -0.3594 0.0075 -0.7316 0.0127 0.0034 0.0068 0.0145 -0.0033 0.0148 ( 35.78%) 0.5982* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0017 0.0096 0.0083 0.0194 3. (1.99048) BD ( 1) C 1 - H 4 ( 63.32%) 0.7958* C 1 s( 26.47%)p 2.78( 73.48%)d 0.00( 0.05%) 0.0000 0.5145 0.0026 -0.0004 -0.2641 -0.0222 -0.4509 0.0075 0.6790 -0.0118 0.0043 -0.0068 -0.0172 -0.0051 0.0116 ( 36.68%) 0.6056* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0111 0.0111 -0.0167 4. (1.98442) BD ( 1) C 1 - N 16 ( 33.59%) 0.5796* C 1 s( 20.43%)p 3.89( 79.40%)d 0.01( 0.16%) -0.0003 -0.4514 0.0237 -0.0025 -0.8903 -0.0377 -0.0009 0.0009 -0.0068 -0.0019 -0.0001 -0.0007 0.0002 -0.0351 0.0202 ( 66.41%) 0.8149* N 16 s( 25.41%)p 2.93( 74.56%)d 0.00( 0.03%) 0.0000 -0.5041 0.0022 -0.0001 0.8635 0.0007 -0.0028 0.0002 0.0033 -0.0007 -0.0001 0.0006 -0.0001 -0.0152 0.0087 5. (1.98441) BD ( 1) C 5 - H 8 ( 62.92%) 0.7932* C 5 s( 27.90%)p 2.58( 72.03%)d 0.00( 0.06%) -0.0002 0.5281 0.0120 0.0000 -0.3342 0.0213 0.7784 -0.0092 0.0367 -0.0287 -0.0161 -0.0023 0.0046 -0.0122 -0.0140 ( 37.08%) 0.6089* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0046 0.0075 -0.0221 0.0015 6. (1.99024) BD ( 1) C 5 - H 9 ( 62.33%) 0.7895* C 5 s( 28.24%)p 2.54( 71.69%)d 0.00( 0.06%) 0.0000 0.5312 0.0173 -0.0002 0.8455 -0.0146 0.0009 0.0220 0.0337 -0.0160 -0.0024 0.0047 0.0000 0.0209 -0.0133 ( 37.67%) 0.6137* H 9 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0034 -0.0233 -0.0032 -0.0003 7. (1.98195) BD ( 1) C 5 - N 16 ( 32.72%) 0.5720* C 5 s( 20.28%)p 3.92( 79.55%)d 0.01( 0.18%) 0.0003 0.4501 -0.0135 -0.0006 -0.3085 -0.0026 -0.4689 -0.0089 0.6928 0.0203 0.0108 -0.0194 -0.0304 -0.0044 0.0184 ( 67.28%) 0.8202* N 16 s( 23.48%)p 3.26( 76.49%)d 0.00( 0.03%) 0.0000 0.4845 0.0026 0.0002 0.2868 -0.0023 0.4084 -0.0022 -0.7182 0.0030 0.0047 -0.0086 -0.0117 -0.0016 0.0087 8. (1.99697) BD ( 1) C 5 - O 17 ( 33.90%) 0.5822* C 5 s( 23.71%)p 3.21( 76.04%)d 0.01( 0.24%) 0.0000 0.4843 -0.0506 0.0000 -0.2749 -0.0191 -0.4131 -0.0077 -0.7151 -0.0498 0.0128 0.0216 0.0353 -0.0056 0.0230 ( 66.10%) 0.8130* O 17 s( 32.28%)p 2.10( 67.64%)d 0.00( 0.08%) 0.0000 0.5681 -0.0061 -0.0029 0.3064 -0.0019 0.3548 0.0068 0.6757 0.0053 0.0058 0.0208 0.0113 0.0090 0.0110 9. (1.99029) BD ( 1) C 6 - H 10 ( 63.69%) 0.7981* C 6 s( 26.45%)p 2.78( 73.50%)d 0.00( 0.05%) 0.0000 0.5143 0.0028 -0.0004 -0.3095 0.0143 -0.3986 0.0199 0.6926 0.0075 0.0079 -0.0118 -0.0155 -0.0021 0.0075 ( 36.31%) 0.6025* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0007 0.0063 0.0078 -0.0207 10. (1.99084) BD ( 1) C 6 - H 11 ( 63.35%) 0.7959* C 6 s( 26.27%)p 2.80( 73.67%)d 0.00( 0.05%) 0.0000 0.5126 0.0036 -0.0004 0.8573 -0.0055 -0.0300 0.0128 -0.0152 0.0227 -0.0033 -0.0040 -0.0002 0.0193 -0.0113 ( 36.65%) 0.6054* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0007 -0.0227 -0.0013 -0.0037 11. (1.99060) BD ( 1) C 6 - H 12 ( 63.47%) 0.7967* C 6 s( 26.31%)p 2.80( 73.64%)d 0.00( 0.05%) 0.0000 0.5129 0.0036 -0.0004 -0.2794 0.0132 0.8099 -0.0015 -0.0399 0.0231 -0.0134 0.0014 -0.0050 -0.0141 -0.0109 ( 36.53%) 0.6044* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0008 0.0057 -0.0221 -0.0030 12. (1.98455) BD ( 1) C 6 - N 16 ( 34.07%) 0.5837* C 6 s( 20.99%)p 3.76( 78.85%)d 0.01( 0.16%) 0.0003 0.4576 -0.0232 0.0025 -0.2997 -0.0140 -0.4269 -0.0193 -0.7176 -0.0287 0.0116 0.0188 0.0269 -0.0042 0.0196 ( 65.93%) 0.8120* N 16 s( 25.64%)p 2.90( 74.33%)d 0.00( 0.03%) 0.0000 0.5063 -0.0026 0.0000 0.2942 -0.0003 0.4159 -0.0003 0.6955 0.0027 0.0052 0.0089 0.0120 -0.0018 0.0091 13. (1.99112) BD ( 1) C 7 - H 13 ( 63.13%) 0.7945* C 7 s( 26.14%)p 2.82( 73.80%)d 0.00( 0.05%) 0.0000 0.5113 0.0036 -0.0005 0.8583 -0.0054 0.0242 -0.0264 -0.0052 0.0018 0.0051 -0.0002 -0.0001 0.0196 -0.0111 ( 36.87%) 0.6072* H 13 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0226 0.0038 -0.0005 14. (1.99046) BD ( 1) C 7 - H 14 ( 63.61%) 0.7976* C 7 s( 26.49%)p 2.77( 73.46%)d 0.00( 0.05%) 0.0000 0.5147 0.0029 -0.0004 -0.2918 0.0141 -0.3832 -0.0173 0.7085 -0.0134 0.0057 -0.0124 -0.0121 0.0005 0.0133 ( 36.39%) 0.6032* H 14 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0007 0.0058 0.0136 -0.0174 15. (1.99098) BD ( 1) C 7 - H 15 ( 63.67%) 0.7979* C 7 s( 26.59%)p 2.76( 73.36%)d 0.00( 0.05%) 0.0000 0.5156 0.0034 -0.0004 -0.3011 0.0123 -0.3811 -0.0176 -0.7050 0.0129 0.0059 0.0128 0.0119 0.0008 0.0130 ( 36.33%) 0.6027* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0020 0.0071 0.0129 0.0175 16. (1.98524) BD ( 1) C 7 - N 16 ( 34.06%) 0.5836* C 7 s( 20.81%)p 3.80( 79.03%)d 0.01( 0.16%) -0.0003 -0.4556 0.0237 -0.0025 0.2934 0.0129 -0.8383 -0.0356 -0.0035 -0.0010 0.0216 0.0002 0.0000 0.0273 0.0200 ( 65.94%) 0.8120* N 16 s( 25.47%)p 2.92( 74.50%)d 0.00( 0.03%) 0.0000 -0.5047 0.0036 -0.0001 -0.2919 -0.0006 0.8122 0.0019 0.0050 -0.0004 0.0099 -0.0004 0.0005 0.0120 0.0089 17. (1.98889) BD ( 1) O 17 - H 18 ( 76.26%) 0.8733* O 17 s( 22.10%)p 3.52( 77.83%)d 0.00( 0.07%) -0.0002 0.4698 -0.0156 0.0014 0.6064 -0.0033 -0.4888 -0.0176 -0.4128 -0.0289 -0.0177 -0.0032 0.0032 0.0147 -0.0138 ( 23.74%) 0.4872* H 18 s( 99.77%)p 0.00( 0.23%) 0.9989 -0.0032 -0.0312 0.0251 0.0261 18. (1.99946) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99939) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99946) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99946) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99949) CR ( 1) N 16 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99981) CR ( 1) O 17 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.97912) LP ( 1) O 17 s( 45.49%)p 1.20( 54.43%)d 0.00( 0.07%) 0.0000 0.6744 0.0111 0.0009 -0.6644 0.0085 0.0843 -0.0042 -0.3093 -0.0033 0.0037 -0.0175 0.0075 -0.0170 0.0087 25. (1.90252) LP ( 2) O 17 s( 0.13%)p99.99( 99.75%)d 0.88( 0.12%) 0.0001 0.0360 0.0072 -0.0006 -0.3083 0.0043 -0.7915 0.0101 0.5251 -0.0083 -0.0234 0.0108 -0.0132 -0.0111 0.0147 26. (0.00335) RY*( 1) C 1 s( 0.32%)p99.99( 92.26%)d23.57( 7.43%) 0.0000 -0.0024 0.0560 -0.0037 0.0056 -0.1194 -0.0114 -0.5019 0.0169 0.8099 -0.1462 0.2184 0.0668 -0.0198 -0.0194 27. (0.00310) RY*( 2) C 1 s( 0.01%)p99.99( 90.86%)d99.99( 9.13%) 0.0000 -0.0007 0.0118 0.0010 0.0007 -0.0099 0.0179 0.8099 0.0123 0.5021 0.2464 0.1525 0.0408 0.0351 0.0664 28. (0.00162) RY*( 3) C 1 s( 52.43%)p 0.87( 45.67%)d 0.04( 1.90%) 0.0000 -0.0073 0.7240 -0.0001 0.0464 -0.6662 0.0005 0.0421 -0.0028 -0.0948 0.0325 -0.0660 -0.0260 0.1079 -0.0354 29. (0.00031) RY*( 4) C 1 s( 42.40%)p 1.17( 49.71%)d 0.19( 7.89%) 0.0000 0.0148 0.6266 0.1764 -0.0329 0.7038 -0.0005 -0.0204 0.0035 0.0161 -0.0213 0.0963 0.0487 0.2029 -0.1601 30. (0.00004) RY*( 5) C 1 s( 8.51%)p 0.38( 3.27%)d10.36( 88.22%) 31. (0.00002) RY*( 6) C 1 s( 0.67%)p 9.97( 6.64%)d99.99( 92.70%) 32. (0.00001) RY*( 7) C 1 s( 0.35%)p 1.47( 0.52%)d99.99( 99.12%) 33. (0.00002) RY*( 8) C 1 s( 0.31%)p26.75( 8.23%)d99.99( 91.47%) 34. (0.00001) RY*( 9) C 1 s( 2.55%)p 0.26( 0.67%)d37.99( 96.78%) 35. (0.00000) RY*(10) C 1 s( 92.43%)p 0.03( 2.52%)d 0.05( 5.05%) 36. (0.00051) RY*( 1) H 2 s( 99.85%)p 0.00( 0.15%) 0.0003 0.9992 -0.0277 0.0272 0.0002 37. (0.00006) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 38. (0.00005) RY*( 3) H 2 s( 0.01%)p 1.00( 99.99%) 39. (0.00000) RY*( 4) H 2 s( 0.20%)p99.99( 99.80%) 40. (0.00105) RY*( 1) H 3 s( 98.83%)p 0.01( 1.17%) -0.0019 0.9941 -0.0823 -0.0275 0.0648 41. (0.00007) RY*( 2) H 3 s( 1.14%)p87.08( 98.86%) 42. (0.00005) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 43. (0.00001) RY*( 4) H 3 s( 0.09%)p99.99( 99.91%) 44. (0.00050) RY*( 1) H 4 s( 99.87%)p 0.00( 0.13%) 0.0002 0.9994 -0.0163 -0.0122 0.0298 45. (0.00005) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 46. (0.00006) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 47. (0.00000) RY*( 4) H 4 s( 0.18%)p99.99( 99.82%) 48. (0.00541) RY*( 1) C 5 s( 2.23%)p33.54( 74.83%)d10.28( 22.94%) 0.0000 -0.0277 0.1312 0.0658 -0.0177 -0.4804 -0.0096 0.1833 0.0453 -0.6939 0.1398 0.0031 0.2314 -0.0523 -0.3919 49. (0.00513) RY*( 2) C 5 s( 31.44%)p 1.61( 50.62%)d 0.57( 17.94%) 0.0000 0.0113 0.5604 -0.0152 -0.0134 0.6879 -0.0483 0.1633 -0.0111 -0.0613 0.0648 0.1200 0.1691 -0.1550 -0.3290 50. (0.00280) RY*( 3) C 5 s( 5.81%)p14.25( 82.85%)d 1.95( 11.33%) 0.0000 0.0171 0.2374 -0.0383 -0.0373 -0.2780 0.0095 0.7594 -0.0165 0.4156 0.1132 0.0723 0.0933 0.2801 0.0903 51. (0.00163) RY*( 4) C 5 s( 12.75%)p 1.30( 16.60%)d 5.54( 70.65%) 0.0000 0.0062 0.3528 -0.0550 -0.0171 -0.1815 -0.0011 -0.3625 -0.0139 0.0336 0.2494 0.5516 -0.4298 0.3785 -0.1097 52. (0.00103) RY*( 5) C 5 s( 39.50%)p 0.12( 4.86%)d 1.41( 55.64%) 0.0000 0.0065 0.6235 0.0785 -0.0086 -0.1608 -0.0146 -0.1016 -0.0405 -0.1027 -0.1577 -0.5823 -0.3042 -0.0389 0.3137 53. (0.00064) RY*( 6) C 5 s( 0.91%)p46.90( 42.63%)d62.11( 56.46%) 0.0000 0.0228 0.0679 -0.0629 -0.0078 -0.2501 -0.0097 -0.2917 -0.0303 0.5269 0.0295 -0.3361 0.1459 -0.0731 -0.6512 54. (0.00011) RY*( 7) C 5 s( 35.51%)p 0.37( 13.22%)d 1.44( 51.27%) 0.0000 0.0053 0.2256 0.5515 0.0087 -0.2281 0.0035 -0.1913 0.0162 0.2079 -0.0481 0.3538 0.3839 -0.4134 0.2587 55. (0.00002) RY*( 8) C 5 s( 1.39%)p 6.80( 9.43%)d64.25( 89.18%) 56. (0.00001) RY*( 9) C 5 s( 0.72%)p 1.83( 1.31%)d99.99( 97.97%) 57. (0.00000) RY*(10) C 5 s( 69.61%)p 0.06( 4.32%)d 0.37( 26.07%) 58. (0.00303) RY*( 1) C 6 s( 0.04%)p99.99( 89.74%)d99.99( 10.22%) 0.0000 -0.0002 0.0192 0.0006 -0.0164 -0.7334 0.0130 0.5984 -0.0020 -0.0332 0.0775 0.1558 -0.1194 0.2391 0.0237 59. (0.00297) RY*( 2) C 6 s( 0.59%)p99.99( 89.70%)d16.45( 9.71%) 0.0000 0.0009 0.0768 0.0020 0.0102 0.5149 0.0115 0.6009 -0.0177 -0.5199 -0.0739 -0.0847 -0.0900 0.0039 0.2763 60. (0.00116) RY*( 3) C 6 s( 60.28%)p 0.63( 37.70%)d 0.03( 2.02%) 0.0000 -0.0063 0.7763 0.0071 -0.0157 0.1773 -0.0228 0.2279 -0.0325 0.5402 0.0553 0.0635 0.1033 -0.0259 0.0421 61. (0.00027) RY*( 4) C 6 s( 36.62%)p 1.64( 60.06%)d 0.09( 3.32%) 0.0000 0.0154 0.5715 0.1983 0.0122 -0.2744 0.0169 -0.3882 0.0271 -0.6111 0.0370 0.0734 0.1134 -0.0155 0.1156 62. (0.00003) RY*( 5) C 6 s( 0.89%)p10.29( 9.11%)d99.99( 90.01%) 63. (0.00002) RY*( 6) C 6 s( 0.87%)p 4.12( 3.59%)d99.99( 95.54%) 64. (0.00002) RY*( 7) C 6 s( 2.91%)p 0.48( 1.41%)d32.88( 95.68%) 65. (0.00001) RY*( 8) C 6 s( 0.57%)p 9.90( 5.63%)d99.99( 93.80%) 66. (0.00001) RY*( 9) C 6 s( 1.65%)p 0.49( 0.80%)d59.14( 97.55%) 67. (0.00000) RY*(10) C 6 s( 95.56%)p 0.03( 2.61%)d 0.02( 1.83%) 68. (0.00365) RY*( 1) C 7 s( 0.33%)p99.99( 92.97%)d20.28( 6.70%) 0.0000 -0.0032 0.0573 -0.0033 -0.0143 -0.4114 0.0054 -0.3132 0.0193 0.8135 -0.0852 -0.0131 0.2203 0.1050 -0.0073 69. (0.00305) RY*( 2) C 7 s( 0.01%)p99.99( 90.10%)d99.99( 9.89%) 0.0000 0.0003 0.0117 -0.0018 -0.0163 -0.7645 -0.0053 -0.2719 -0.0106 -0.4921 -0.1822 0.0088 -0.1616 0.1875 -0.0656 70. (0.00152) RY*( 3) C 7 s( 50.77%)p 0.93( 47.38%)d 0.04( 1.85%) 0.0000 -0.0069 0.7125 0.0046 -0.0146 0.2918 0.0453 -0.6127 -0.0032 -0.1048 -0.0154 -0.0009 -0.0813 -0.1072 -0.0103 71. (0.00035) RY*( 4) C 7 s( 43.47%)p 1.08( 46.99%)d 0.22( 9.54%) 0.0000 0.0139 0.6443 0.1391 0.0102 -0.2550 -0.0300 0.6346 0.0033 0.0333 -0.1559 -0.0049 0.1457 -0.1530 -0.1625 72. (0.00005) RY*( 5) C 7 s( 3.31%)p 2.50( 8.28%)d26.67( 88.40%) 73. (0.00002) RY*( 6) C 7 s( 0.69%)p 9.21( 6.40%)d99.99( 92.91%) 74. (0.00001) RY*( 7) C 7 s( 0.02%)p 4.62( 0.09%)d99.99( 99.89%) 75. (0.00002) RY*( 8) C 7 s( 16.27%)p 0.24( 3.88%)d 4.91( 79.85%) 76. (0.00000) RY*( 9) C 7 s( 84.86%)p 0.03( 2.20%)d 0.15( 12.94%) 77. (0.00001) RY*(10) C 7 s( 0.23%)p 9.06( 2.06%)d99.99( 97.71%) 78. (0.00124) RY*( 1) H 8 s( 97.63%)p 0.02( 2.37%) -0.0016 0.9881 -0.1170 0.0889 -0.0462 79. (0.00006) RY*( 2) H 8 s( 0.22%)p99.99( 99.78%) 80. (0.00003) RY*( 3) H 8 s( 1.48%)p66.77( 98.52%) 81. (0.00001) RY*( 4) H 8 s( 0.73%)p99.99( 99.27%) 82. (0.00100) RY*( 1) H 9 s( 98.27%)p 0.02( 1.73%) -0.0011 0.9913 0.1012 -0.0058 -0.0841 83. (0.00008) RY*( 2) H 9 s( 0.18%)p99.99( 99.82%) 84. (0.00004) RY*( 3) H 9 s( 1.12%)p88.03( 98.88%) 85. (0.00001) RY*( 4) H 9 s( 0.49%)p99.99( 99.51%) 86. (0.00055) RY*( 1) H 10 s( 99.73%)p 0.00( 0.27%) 0.0004 0.9986 -0.0248 -0.0294 0.0349 87. (0.00005) RY*( 2) H 10 s( 0.03%)p99.99( 99.97%) 88. (0.00005) RY*( 3) H 10 s( 0.04%)p99.99( 99.96%) 89. (0.00000) RY*( 4) H 10 s( 0.26%)p99.99( 99.74%) 90. (0.00058) RY*( 1) H 11 s( 99.79%)p 0.00( 0.21%) 0.0001 0.9989 0.0327 -0.0068 0.0314 91. (0.00006) RY*( 2) H 11 s( 0.01%)p99.99( 99.99%) 92. (0.00005) RY*( 3) H 11 s( 0.05%)p99.99( 99.95%) 93. (0.00000) RY*( 4) H 11 s( 0.20%)p99.99( 99.80%) 94. (0.00058) RY*( 1) H 12 s( 99.70%)p 0.00( 0.30%) 0.0001 0.9985 -0.0178 0.0285 0.0427 95. (0.00005) RY*( 2) H 12 s( 0.01%)p99.99( 99.99%) 96. (0.00005) RY*( 3) H 12 s( 0.12%)p99.99( 99.88%) 97. (0.00000) RY*( 4) H 12 s( 0.22%)p99.99( 99.78%) 98. (0.00053) RY*( 1) H 13 s( 99.85%)p 0.00( 0.15%) 0.0002 0.9993 0.0377 -0.0060 0.0025 99. (0.00006) RY*( 2) H 13 s( 0.00%)p 1.00(100.00%) 100. (0.00005) RY*( 3) H 13 s( 0.00%)p 1.00(100.00%) 101. (0.00001) RY*( 4) H 13 s( 0.20%)p99.99( 99.80%) 102. (0.00050) RY*( 1) H 14 s( 99.81%)p 0.00( 0.19%) 0.0003 0.9990 -0.0128 -0.0225 0.0351 103. (0.00006) RY*( 2) H 14 s( 0.00%)p 1.00(100.00%) 104. (0.00005) RY*( 3) H 14 s( 0.01%)p 1.00( 99.99%) 105. (0.00000) RY*( 4) H 14 s( 0.23%)p99.99( 99.77%) 106. (0.00141) RY*( 1) H 15 s( 99.12%)p 0.01( 0.88%) -0.0017 0.9956 0.0110 -0.0846 0.0394 107. (0.00005) RY*( 2) H 15 s( 0.03%)p99.99( 99.97%) 108. (0.00006) RY*( 3) H 15 s( 0.74%)p99.99( 99.26%) 109. (0.00000) RY*( 4) H 15 s( 0.16%)p99.99( 99.84%) 110. (0.00128) RY*( 1) N 16 s( 52.80%)p 0.85( 44.95%)d 0.04( 2.25%) 0.0000 0.0011 0.7247 -0.0536 -0.0019 -0.3893 -0.0042 -0.5127 0.0051 -0.1869 0.1091 -0.0718 -0.0189 -0.0189 0.0691 111. (0.00087) RY*( 2) N 16 s( 19.07%)p 3.21( 61.23%)d 1.03( 19.69%) 0.0000 0.0005 0.4314 0.0678 0.0012 -0.0990 -0.0009 0.5164 0.0071 0.5795 0.0785 -0.3898 -0.0646 -0.0262 -0.1843 112. (0.00068) RY*( 3) N 16 s( 5.71%)p 0.82( 4.68%)d15.69( 89.61%) 0.0000 0.0004 0.2372 0.0297 0.0031 0.0957 -0.0002 0.0787 0.0029 0.1773 -0.1789 0.6604 -0.6129 0.2287 0.0021 113. (0.00065) RY*( 4) N 16 s( 0.85%)p 0.51( 0.43%)d99.99( 98.72%) 0.0000 0.0003 0.0883 0.0263 0.0036 0.0347 0.0070 -0.0440 0.0026 -0.0328 -0.9059 -0.2797 0.0870 0.2623 0.1094 114. (0.00058) RY*( 5) N 16 s( 7.89%)p 0.76( 6.02%)d10.91( 86.08%) 0.0000 0.0014 0.2778 0.0422 0.0096 0.1751 -0.0006 0.1575 -0.0157 -0.0663 0.0542 0.3881 0.6854 0.3917 -0.2900 115. (0.00055) RY*( 6) N 16 s( 1.28%)p 4.22( 5.40%)d73.05( 93.33%) 0.0000 0.0005 0.1130 0.0027 -0.0129 -0.1437 0.0124 0.1733 -0.0068 -0.0539 -0.3376 0.3343 0.1847 -0.8082 -0.1425 116. (0.00042) RY*( 7) N 16 s( 3.07%)p 2.01( 6.18%)d29.52( 90.74%) 0.0000 0.0007 0.1451 0.0984 -0.0102 0.0885 -0.0146 0.2155 -0.0051 0.0850 0.0854 0.1196 0.2142 -0.0531 0.9149 117. (0.00029) RY*( 8) N 16 s( 8.99%)p 8.91( 80.08%)d 1.22( 10.93%) 0.0000 0.0019 0.2935 0.0612 -0.0040 0.8718 0.0033 -0.1863 0.0038 -0.0779 0.0422 -0.1795 -0.0934 -0.2512 -0.0595 118. (0.00020) RY*( 9) N 16 s( 2.56%)p34.98( 89.41%)d 3.14( 8.04%) 0.0000 0.0044 0.1596 0.0087 0.0028 -0.0380 -0.0002 0.5646 0.0052 -0.7575 0.0540 -0.1393 -0.2300 0.0703 -0.0140 119. (0.00001) RY*(10) N 16 s( 97.78%)p 0.02( 1.75%)d 0.00( 0.47%) 120. (0.00185) RY*( 1) O 17 s( 3.05%)p29.31( 89.25%)d 2.53( 7.70%) 0.0000 -0.0007 0.1717 -0.0314 0.0032 0.6879 -0.0043 -0.6009 0.0035 0.2414 0.1053 0.1321 -0.1400 0.1652 0.0397 121. (0.00125) RY*( 2) O 17 s( 8.27%)p10.56( 87.34%)d 0.53( 4.40%) 0.0000 -0.0045 0.2873 -0.0098 0.0058 0.5499 0.0089 0.5037 -0.0038 -0.5632 0.0746 0.1300 0.0678 0.0021 -0.1300 122. (0.00015) RY*( 3) O 17 s( 74.90%)p 0.26( 19.25%)d 0.08( 5.85%) 0.0000 0.0004 0.8614 0.0832 0.0129 -0.3717 0.0035 -0.1840 -0.0018 -0.1424 -0.0003 0.0264 -0.0773 0.0686 0.2171 123. (0.00006) RY*( 4) O 17 s( 5.05%)p16.83( 84.93%)d 1.99( 10.02%) 124. (0.00002) RY*( 5) O 17 s( 0.48%)p 3.57( 1.69%)d99.99( 97.83%) 125. (0.00000) RY*( 6) O 17 s( 0.00%)p 1.00( 0.76%)d99.99( 99.23%) 126. (0.00000) RY*( 7) O 17 s( 3.07%)p 2.48( 7.59%)d29.14( 89.34%) 127. (0.00001) RY*( 8) O 17 s( 0.96%)p 3.30( 3.17%)d99.89( 95.87%) 128. (0.00000) RY*( 9) O 17 s( 99.63%)p 0.00( 0.31%)d 0.00( 0.05%) 129. (0.00000) RY*(10) O 17 s( 4.60%)p 1.31( 6.05%)d19.41( 89.35%) 130. (0.00123) RY*( 1) H 18 s( 54.83%)p 0.82( 45.17%) 0.0078 0.7404 0.0571 -0.5473 0.3859 131. (0.00081) RY*( 2) H 18 s( 21.73%)p 3.60( 78.27%) 0.0094 0.4661 0.6313 0.6065 -0.1277 132. (0.00064) RY*( 3) H 18 s( 19.98%)p 4.00( 80.02%) 0.0038 0.4470 -0.5115 0.0346 -0.7330 133. (0.00001) RY*( 4) H 18 s( 3.69%)p26.12( 96.31%) 134. (0.00475) BD*( 1) C 1 - H 2 ( 36.70%) 0.6058* C 1 s( 26.22%)p 2.81( 73.73%)d 0.00( 0.05%) 0.0000 -0.5120 -0.0033 0.0004 0.2593 0.0233 -0.8164 0.0140 -0.0529 0.0008 0.0079 0.0007 -0.0026 0.0185 0.0110 ( 63.30%) -0.7956* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0112 0.0200 0.0010 135. (0.00645) BD*( 1) C 1 - H 3 ( 35.78%) 0.5982* C 1 s( 26.91%)p 2.71( 73.05%)d 0.00( 0.05%) 0.0000 -0.5187 -0.0037 0.0003 0.2557 0.0203 0.3594 -0.0075 0.7316 -0.0127 -0.0034 -0.0068 -0.0145 0.0033 -0.0148 ( 64.22%) -0.8014* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0017 -0.0096 -0.0083 -0.0194 136. (0.00457) BD*( 1) C 1 - H 4 ( 36.68%) 0.6056* C 1 s( 26.47%)p 2.78( 73.48%)d 0.00( 0.05%) 0.0000 -0.5145 -0.0026 0.0004 0.2641 0.0222 0.4509 -0.0075 -0.6790 0.0118 -0.0043 0.0068 0.0172 0.0051 -0.0116 ( 63.32%) -0.7958* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0111 -0.0111 0.0167 137. (0.01841) BD*( 1) C 1 - N 16 ( 66.41%) 0.8149* C 1 s( 20.43%)p 3.89( 79.40%)d 0.01( 0.16%) -0.0003 -0.4514 0.0237 -0.0025 -0.8903 -0.0377 -0.0009 0.0009 -0.0068 -0.0019 -0.0001 -0.0007 0.0002 -0.0351 0.0202 ( 33.59%) -0.5796* N 16 s( 25.41%)p 2.93( 74.56%)d 0.00( 0.03%) 0.0000 -0.5041 0.0022 -0.0001 0.8635 0.0007 -0.0028 0.0002 0.0033 -0.0007 -0.0001 0.0006 -0.0001 -0.0152 0.0087 138. (0.02207) BD*( 1) C 5 - H 8 ( 37.08%) 0.6089* C 5 s( 27.90%)p 2.58( 72.03%)d 0.00( 0.06%) 0.0002 -0.5281 -0.0120 0.0000 0.3342 -0.0213 -0.7784 0.0092 -0.0367 0.0287 0.0161 0.0023 -0.0046 0.0122 0.0140 ( 62.92%) -0.7932* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0046 -0.0075 0.0221 -0.0015 139. (0.01894) BD*( 1) C 5 - H 9 ( 37.67%) 0.6137* C 5 s( 28.24%)p 2.54( 71.69%)d 0.00( 0.06%) 0.0000 -0.5312 -0.0173 0.0002 -0.8455 0.0146 -0.0009 -0.0220 -0.0337 0.0160 0.0024 -0.0047 0.0000 -0.0209 0.0133 ( 62.33%) -0.7895* H 9 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0034 0.0233 0.0032 0.0003 140. (0.08998) BD*( 1) C 5 - N 16 ( 67.28%) 0.8202* C 5 s( 20.28%)p 3.92( 79.55%)d 0.01( 0.18%) 0.0003 0.4501 -0.0135 -0.0006 -0.3085 -0.0026 -0.4689 -0.0089 0.6928 0.0203 0.0108 -0.0194 -0.0304 -0.0044 0.0184 ( 32.72%) -0.5720* N 16 s( 23.48%)p 3.26( 76.49%)d 0.00( 0.03%) 0.0000 0.4845 0.0026 0.0002 0.2868 -0.0023 0.4084 -0.0022 -0.7182 0.0030 0.0047 -0.0086 -0.0117 -0.0016 0.0087 141. (0.00724) BD*( 1) C 5 - O 17 ( 66.10%) 0.8130* C 5 s( 23.71%)p 3.21( 76.04%)d 0.01( 0.24%) 0.0000 0.4843 -0.0506 0.0000 -0.2749 -0.0191 -0.4131 -0.0077 -0.7151 -0.0498 0.0128 0.0216 0.0353 -0.0056 0.0230 ( 33.90%) -0.5822* O 17 s( 32.28%)p 2.10( 67.64%)d 0.00( 0.08%) 0.0000 0.5681 -0.0061 -0.0029 0.3064 -0.0019 0.3548 0.0068 0.6757 0.0053 0.0058 0.0208 0.0113 0.0090 0.0110 142. (0.00457) BD*( 1) C 6 - H 10 ( 36.31%) 0.6025* C 6 s( 26.45%)p 2.78( 73.50%)d 0.00( 0.05%) 0.0000 -0.5143 -0.0028 0.0004 0.3095 -0.0143 0.3986 -0.0199 -0.6926 -0.0075 -0.0079 0.0118 0.0155 0.0021 -0.0075 ( 63.69%) -0.7981* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0007 -0.0063 -0.0078 0.0207 143. (0.00514) BD*( 1) C 6 - H 11 ( 36.65%) 0.6054* C 6 s( 26.27%)p 2.80( 73.67%)d 0.00( 0.05%) 0.0000 -0.5126 -0.0036 0.0004 -0.8573 0.0055 0.0300 -0.0128 0.0152 -0.0227 0.0033 0.0040 0.0002 -0.0193 0.0113 ( 63.35%) -0.7959* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0007 0.0227 0.0013 0.0037 144. (0.00520) BD*( 1) C 6 - H 12 ( 36.53%) 0.6044* C 6 s( 26.31%)p 2.80( 73.64%)d 0.00( 0.05%) 0.0000 -0.5129 -0.0036 0.0004 0.2794 -0.0132 -0.8099 0.0015 0.0399 -0.0231 0.0134 -0.0014 0.0050 0.0141 0.0109 ( 63.47%) -0.7967* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0008 -0.0057 0.0221 0.0030 145. (0.01703) BD*( 1) C 6 - N 16 ( 65.93%) 0.8120* C 6 s( 20.99%)p 3.76( 78.85%)d 0.01( 0.16%) 0.0003 0.4576 -0.0232 0.0025 -0.2997 -0.0140 -0.4269 -0.0193 -0.7176 -0.0287 0.0116 0.0188 0.0269 -0.0042 0.0196 ( 34.07%) -0.5837* N 16 s( 25.64%)p 2.90( 74.33%)d 0.00( 0.03%) 0.0000 0.5063 -0.0026 0.0000 0.2942 -0.0003 0.4159 -0.0003 0.6955 0.0027 0.0052 0.0089 0.0120 -0.0018 0.0091 146. (0.00504) BD*( 1) C 7 - H 13 ( 36.87%) 0.6072* C 7 s( 26.14%)p 2.82( 73.80%)d 0.00( 0.05%) 0.0000 -0.5113 -0.0036 0.0005 -0.8583 0.0054 -0.0242 0.0264 0.0052 -0.0018 -0.0051 0.0002 0.0001 -0.0196 0.0111 ( 63.13%) -0.7945* H 13 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0226 -0.0038 0.0005 147. (0.00477) BD*( 1) C 7 - H 14 ( 36.39%) 0.6032* C 7 s( 26.49%)p 2.77( 73.46%)d 0.00( 0.05%) 0.0000 -0.5147 -0.0029 0.0004 0.2918 -0.0141 0.3832 0.0173 -0.7085 0.0134 -0.0057 0.0124 0.0121 -0.0005 -0.0133 ( 63.61%) -0.7976* H 14 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0007 -0.0058 -0.0136 0.0174 148. (0.00663) BD*( 1) C 7 - H 15 ( 36.33%) 0.6027* C 7 s( 26.59%)p 2.76( 73.36%)d 0.00( 0.05%) 0.0000 -0.5156 -0.0034 0.0004 0.3011 -0.0123 0.3811 0.0176 0.7050 -0.0129 -0.0059 -0.0128 -0.0119 -0.0008 -0.0130 ( 63.67%) -0.7979* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0020 -0.0071 -0.0129 -0.0175 149. (0.01906) BD*( 1) C 7 - N 16 ( 65.94%) 0.8120* C 7 s( 20.81%)p 3.80( 79.03%)d 0.01( 0.16%) -0.0003 -0.4556 0.0237 -0.0025 0.2934 0.0129 -0.8383 -0.0356 -0.0035 -0.0010 0.0216 0.0002 0.0000 0.0273 0.0200 ( 34.06%) -0.5836* N 16 s( 25.47%)p 2.92( 74.50%)d 0.00( 0.03%) 0.0000 -0.5047 0.0036 -0.0001 -0.2919 -0.0006 0.8122 0.0019 0.0050 -0.0004 0.0099 -0.0004 0.0005 0.0120 0.0089 150. (0.00587) BD*( 1) O 17 - H 18 ( 23.74%) 0.4872* O 17 s( 22.10%)p 3.52( 77.83%)d 0.00( 0.07%) 0.0002 -0.4698 0.0156 -0.0014 -0.6064 0.0033 0.4888 0.0176 0.4128 0.0289 0.0177 0.0032 -0.0032 -0.0147 0.0138 ( 76.26%) -0.8733* H 18 s( 99.77%)p 0.00( 0.23%) -0.9989 0.0032 0.0312 -0.0251 -0.0261 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 5. BD ( 1) C 5 - H 8 85.9 112.4 89.5 112.1 3.6 -- -- -- 6. BD ( 1) C 5 - H 9 85.5 1.6 88.8 1.6 3.2 -- -- -- 7. BD ( 1) C 5 - N 16 35.4 235.7 38.6 236.9 3.4 -- -- -- 8. BD ( 1) C 5 - O 17 145.9 232.5 146.1 235.0 1.5 34.8 49.9 1.6 17. BD ( 1) O 17 - H 18 116.4 322.8 119.3 320.0 3.8 -- -- -- 24. LP ( 1) O 17 -- -- 115.3 173.0 -- -- -- -- 25. LP ( 2) O 17 -- -- 58.4 248.7 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 /149. BD*( 1) C 7 - N 16 2.67 0.77 0.041 2. BD ( 1) C 1 - H 3 /145. BD*( 1) C 6 - N 16 2.75 0.77 0.041 3. BD ( 1) C 1 - H 4 /140. BD*( 1) C 5 - N 16 2.62 0.72 0.040 4. BD ( 1) C 1 - N 16 / 48. RY*( 1) C 5 0.78 1.78 0.033 4. BD ( 1) C 1 - N 16 / 58. RY*( 1) C 6 0.86 1.60 0.033 4. BD ( 1) C 1 - N 16 / 69. RY*( 2) C 7 0.93 1.60 0.034 4. BD ( 1) C 1 - N 16 /139. BD*( 1) C 5 - H 9 0.77 1.16 0.027 4. BD ( 1) C 1 - N 16 /143. BD*( 1) C 6 - H 11 1.14 1.18 0.033 4. BD ( 1) C 1 - N 16 /145. BD*( 1) C 6 - N 16 0.66 0.97 0.023 4. BD ( 1) C 1 - N 16 /146. BD*( 1) C 7 - H 13 1.15 1.17 0.033 4. BD ( 1) C 1 - N 16 /149. BD*( 1) C 7 - N 16 0.67 0.97 0.023 5. BD ( 1) C 5 - H 8 /120. RY*( 1) O 17 1.02 1.73 0.038 5. BD ( 1) C 5 - H 8 /149. BD*( 1) C 7 - N 16 2.58 0.79 0.040 5. BD ( 1) C 5 - H 8 /150. BD*( 1) O 17 - H 18 2.22 1.01 0.042 6. BD ( 1) C 5 - H 9 /120. RY*( 1) O 17 0.51 1.74 0.027 6. BD ( 1) C 5 - H 9 /137. BD*( 1) C 1 - N 16 2.32 0.80 0.039 7. BD ( 1) C 5 - N 16 / 26. RY*( 1) C 1 1.22 1.54 0.039 7. BD ( 1) C 5 - N 16 / 59. RY*( 2) C 6 1.29 1.57 0.040 7. BD ( 1) C 5 - N 16 / 68. RY*( 1) C 7 1.16 1.51 0.038 7. BD ( 1) C 5 - N 16 /121. RY*( 2) O 17 0.55 1.80 0.028 7. BD ( 1) C 5 - N 16 /136. BD*( 1) C 1 - H 4 1.19 1.16 0.033 7. BD ( 1) C 5 - N 16 /137. BD*( 1) C 1 - N 16 0.57 0.95 0.021 7. BD ( 1) C 5 - N 16 /142. BD*( 1) C 6 - H 10 1.18 1.16 0.033 7. BD ( 1) C 5 - N 16 /147. BD*( 1) C 7 - H 14 1.23 1.16 0.034 7. BD ( 1) C 5 - N 16 /149. BD*( 1) C 7 - N 16 0.55 0.95 0.020 8. BD ( 1) C 5 - O 17 /145. BD*( 1) C 6 - N 16 0.97 1.14 0.030 9. BD ( 1) C 6 - H 10 /140. BD*( 1) C 5 - N 16 2.59 0.73 0.040 10. BD ( 1) C 6 - H 11 /137. BD*( 1) C 1 - N 16 2.69 0.78 0.041 11. BD ( 1) C 6 - H 12 /149. BD*( 1) C 7 - N 16 2.73 0.78 0.041 12. BD ( 1) C 6 - N 16 / 27. RY*( 2) C 1 1.00 1.59 0.036 12. BD ( 1) C 6 - N 16 / 69. RY*( 2) C 7 0.99 1.60 0.036 12. BD ( 1) C 6 - N 16 /135. BD*( 1) C 1 - H 3 1.01 1.21 0.031 12. BD ( 1) C 6 - N 16 /137. BD*( 1) C 1 - N 16 0.68 0.98 0.023 12. BD ( 1) C 6 - N 16 /141. BD*( 1) C 5 - O 17 1.68 1.06 0.038 12. BD ( 1) C 6 - N 16 /148. BD*( 1) C 7 - H 15 1.09 1.19 0.032 12. BD ( 1) C 6 - N 16 /149. BD*( 1) C 7 - N 16 0.68 0.98 0.023 13. BD ( 1) C 7 - H 13 /137. BD*( 1) C 1 - N 16 2.65 0.78 0.041 14. BD ( 1) C 7 - H 14 /140. BD*( 1) C 5 - N 16 2.70 0.73 0.040 15. BD ( 1) C 7 - H 15 /145. BD*( 1) C 6 - N 16 2.76 0.78 0.042 16. BD ( 1) C 7 - N 16 / 27. RY*( 2) C 1 0.92 1.59 0.034 16. BD ( 1) C 7 - N 16 / 50. RY*( 3) C 5 1.13 1.69 0.039 16. BD ( 1) C 7 - N 16 / 58. RY*( 1) C 6 1.06 1.61 0.037 16. BD ( 1) C 7 - N 16 /134. BD*( 1) C 1 - H 2 1.05 1.19 0.032 16. BD ( 1) C 7 - N 16 /137. BD*( 1) C 1 - N 16 0.67 0.98 0.023 16. BD ( 1) C 7 - N 16 /138. BD*( 1) C 5 - H 8 0.64 1.19 0.025 16. BD ( 1) C 7 - N 16 /144. BD*( 1) C 6 - H 12 1.11 1.18 0.032 16. BD ( 1) C 7 - N 16 /145. BD*( 1) C 6 - N 16 0.65 0.98 0.023 17. BD ( 1) O 17 - H 18 / 48. RY*( 1) C 5 0.96 1.78 0.037 17. BD ( 1) O 17 - H 18 / 49. RY*( 2) C 5 0.86 1.92 0.036 17. BD ( 1) O 17 - H 18 /138. BD*( 1) C 5 - H 8 1.86 1.18 0.042 17. BD ( 1) O 17 - H 18 /139. BD*( 1) C 5 - H 9 0.63 1.17 0.024 17. BD ( 1) O 17 - H 18 /140. BD*( 1) C 5 - N 16 0.51 0.93 0.020 18. CR ( 1) C 1 / 36. RY*( 1) H 2 0.52 10.76 0.067 18. CR ( 1) C 1 / 40. RY*( 1) H 3 0.61 10.80 0.073 18. CR ( 1) C 1 / 44. RY*( 1) H 4 0.52 10.76 0.067 18. CR ( 1) C 1 /117. RY*( 8) N 16 0.78 11.24 0.084 19. CR ( 1) C 5 /118. RY*( 9) N 16 0.54 11.21 0.069 19. CR ( 1) C 5 /141. BD*( 1) C 5 - O 17 0.52 10.51 0.066 19. CR ( 1) C 5 /150. BD*( 1) O 17 - H 18 0.54 10.65 0.067 20. CR ( 1) C 6 / 86. RY*( 1) H 10 0.54 10.76 0.068 20. CR ( 1) C 6 / 90. RY*( 1) H 11 0.52 10.76 0.067 20. CR ( 1) C 6 / 94. RY*( 1) H 12 0.53 10.77 0.068 21. CR ( 1) C 7 / 98. RY*( 1) H 13 0.51 10.76 0.066 21. CR ( 1) C 7 /102. RY*( 1) H 14 0.54 10.76 0.068 21. CR ( 1) C 7 /106. RY*( 1) H 15 0.57 10.79 0.070 22. CR ( 1) N 16 / 28. RY*( 3) C 1 0.85 15.33 0.102 22. CR ( 1) N 16 / 60. RY*( 3) C 6 0.78 15.38 0.098 22. CR ( 1) N 16 / 70. RY*( 3) C 7 0.89 15.31 0.104 23. CR ( 1) O 17 / 48. RY*( 1) C 5 0.89 20.04 0.119 23. CR ( 1) O 17 / 49. RY*( 2) C 5 0.59 20.18 0.097 23. CR ( 1) O 17 / 50. RY*( 3) C 5 0.91 19.94 0.121 24. LP ( 1) O 17 / 48. RY*( 1) C 5 0.89 1.64 0.034 24. LP ( 1) O 17 / 49. RY*( 2) C 5 0.66 1.78 0.031 24. LP ( 1) O 17 / 50. RY*( 3) C 5 0.71 1.54 0.030 24. LP ( 1) O 17 / 51. RY*( 4) C 5 0.73 2.45 0.038 24. LP ( 1) O 17 /132. RY*( 3) H 18 0.62 2.60 0.036 24. LP ( 1) O 17 /138. BD*( 1) C 5 - H 8 1.21 1.04 0.032 24. LP ( 1) O 17 /139. BD*( 1) C 5 - H 9 3.97 1.02 0.057 25. LP ( 2) O 17 / 48. RY*( 1) C 5 0.69 1.37 0.028 25. LP ( 2) O 17 / 49. RY*( 2) C 5 0.70 1.51 0.030 25. LP ( 2) O 17 / 53. RY*( 6) C 5 0.96 1.84 0.039 25. LP ( 2) O 17 /130. RY*( 1) H 18 1.00 1.77 0.039 25. LP ( 2) O 17 /131. RY*( 2) H 18 1.03 2.32 0.045 25. LP ( 2) O 17 /138. BD*( 1) C 5 - H 8 2.97 0.77 0.043 25. LP ( 2) O 17 /139. BD*( 1) C 5 - H 9 0.83 0.75 0.023 25. LP ( 2) O 17 /140. BD*( 1) C 5 - N 16 18.96 0.51 0.088 25. LP ( 2) O 17 /145. BD*( 1) C 6 - N 16 0.58 0.56 0.016 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12NO) 1. BD ( 1) C 1 - H 2 1.99083 -0.70258 149(v) 2. BD ( 1) C 1 - H 3 1.99057 -0.69941 145(v) 3. BD ( 1) C 1 - H 4 1.99048 -0.70346 140(v) 4. BD ( 1) C 1 - N 16 1.98442 -0.89990 146(v),143(v),69(v),58(v) 48(v),139(v),149(g),145(g) 5. BD ( 1) C 5 - H 8 1.98441 -0.71933 149(v),150(v),120(v) 6. BD ( 1) C 5 - H 9 1.99024 -0.73185 137(v),120(v) 7. BD ( 1) C 5 - N 16 1.98195 -0.87680 59(v),147(v),26(v),136(v) 142(v),68(v),137(g),149(g) 121(v) 8. BD ( 1) C 5 - O 17 1.99697 -1.06960 145(v) 9. BD ( 1) C 6 - H 10 1.99029 -0.70908 140(v) 10. BD ( 1) C 6 - H 11 1.99084 -0.71068 137(v) 11. BD ( 1) C 6 - H 12 1.99060 -0.71000 149(v) 12. BD ( 1) C 6 - N 16 1.98455 -0.90895 141(v),148(v),135(v),27(v) 69(v),149(g),137(g) 13. BD ( 1) C 7 - H 13 1.99112 -0.71044 137(v) 14. BD ( 1) C 7 - H 14 1.99046 -0.70834 140(v) 15. BD ( 1) C 7 - H 15 1.99098 -0.70877 145(v) 16. BD ( 1) C 7 - N 16 1.98524 -0.90700 50(v),144(v),58(v),134(v) 27(v),137(g),145(g),138(v) 17. BD ( 1) O 17 - H 18 1.98889 -0.90665 138(v),48(v),49(v),139(v) 140(v) 18. CR ( 1) C 1 1.99946 -10.28092 117(v),40(v),44(v),36(v) 19. CR ( 1) C 5 1.99939 -10.36049 118(v),150(v),141(g) 20. CR ( 1) C 6 1.99946 -10.28937 86(v),94(v),90(v) 21. CR ( 1) C 7 1.99946 -10.28732 106(v),102(v),98(v) 22. CR ( 1) N 16 1.99949 -14.46991 70(v),28(v),60(v) 23. CR ( 1) O 17 1.99981 -19.16071 50(v),48(v),49(v) 24. LP ( 1) O 17 1.97912 -0.76072 139(v),138(v),48(v),51(v) 50(v),49(v),132(v) 25. LP ( 2) O 17 1.90252 -0.48928 140(v),138(v),131(v),130(v) 53(v),139(v),49(v),48(v) 145(r) 26. RY*( 1) C 1 0.00335 0.66765 27. RY*( 2) C 1 0.00310 0.68273 28. RY*( 3) C 1 0.00162 0.86320 29. RY*( 4) C 1 0.00031 0.96033 30. RY*( 5) C 1 0.00004 2.12483 31. RY*( 6) C 1 0.00002 1.94052 32. RY*( 7) C 1 0.00001 2.15206 33. RY*( 8) C 1 0.00002 1.89083 34. RY*( 9) C 1 0.00001 2.20390 35. RY*( 10) C 1 0.00000 3.79730 36. RY*( 1) H 2 0.00051 0.48205 37. RY*( 2) H 2 0.00006 2.18105 38. RY*( 3) H 2 0.00005 2.16633 39. RY*( 4) H 2 0.00000 2.78152 40. RY*( 1) H 3 0.00105 0.52373 41. RY*( 2) H 3 0.00007 2.19411 42. RY*( 3) H 3 0.00005 2.18584 43. RY*( 4) H 3 0.00001 2.75633 44. RY*( 1) H 4 0.00050 0.47667 45. RY*( 2) H 4 0.00005 2.16527 46. RY*( 3) H 4 0.00006 2.17185 47. RY*( 4) H 4 0.00000 2.78925 48. RY*( 1) C 5 0.00541 0.87632 49. RY*( 2) C 5 0.00513 1.01652 50. RY*( 3) C 5 0.00280 0.78213 51. RY*( 4) C 5 0.00163 1.69175 52. RY*( 5) C 5 0.00103 1.61632 53. RY*( 6) C 5 0.00064 1.34867 54. RY*( 7) C 5 0.00011 2.45012 55. RY*( 8) C 5 0.00002 1.87766 56. RY*( 9) C 5 0.00001 1.99220 57. RY*( 10) C 5 0.00000 3.38855 58. RY*( 1) C 6 0.00303 0.69891 59. RY*( 2) C 6 0.00297 0.69439 60. RY*( 3) C 6 0.00116 0.91440 61. RY*( 4) C 6 0.00027 0.85744 62. RY*( 5) C 6 0.00003 1.92779 63. RY*( 6) C 6 0.00002 1.94758 64. RY*( 7) C 6 0.00002 2.03317 65. RY*( 8) C 6 0.00001 2.18991 66. RY*( 9) C 6 0.00001 2.08321 67. RY*( 10) C 6 0.00000 3.86118 68. RY*( 1) C 7 0.00365 0.63243 69. RY*( 2) C 7 0.00305 0.69560 70. RY*( 3) C 7 0.00152 0.84237 71. RY*( 4) C 7 0.00035 0.93814 72. RY*( 5) C 7 0.00005 2.03128 73. RY*( 6) C 7 0.00002 1.92779 74. RY*( 7) C 7 0.00001 2.06545 75. RY*( 8) C 7 0.00002 2.35800 76. RY*( 9) C 7 0.00000 3.66103 77. RY*( 10) C 7 0.00001 2.05520 78. RY*( 1) H 8 0.00124 0.49074 79. RY*( 2) H 8 0.00006 2.17436 80. RY*( 3) H 8 0.00003 2.26202 81. RY*( 4) H 8 0.00001 2.75026 82. RY*( 1) H 9 0.00100 0.47105 83. RY*( 2) H 9 0.00008 2.13100 84. RY*( 3) H 9 0.00004 2.26086 85. RY*( 4) H 9 0.00001 2.76409 86. RY*( 1) H 10 0.00055 0.46952 87. RY*( 2) H 10 0.00005 2.17165 88. RY*( 3) H 10 0.00005 2.17264 89. RY*( 4) H 10 0.00000 2.77378 90. RY*( 1) H 11 0.00058 0.47414 91. RY*( 2) H 11 0.00006 2.16585 92. RY*( 3) H 11 0.00005 2.17110 93. RY*( 4) H 11 0.00000 2.76849 94. RY*( 1) H 12 0.00058 0.47824 95. RY*( 2) H 12 0.00005 2.16804 96. RY*( 3) H 12 0.00005 2.16904 97. RY*( 4) H 12 0.00000 2.76830 98. RY*( 1) H 13 0.00053 0.47120 99. RY*( 2) H 13 0.00006 2.16611 100. RY*( 3) H 13 0.00005 2.15227 101. RY*( 4) H 13 0.00001 2.77998 102. RY*( 1) H 14 0.00050 0.47118 103. RY*( 2) H 14 0.00006 2.17080 104. RY*( 3) H 14 0.00005 2.17064 105. RY*( 4) H 14 0.00000 2.77515 106. RY*( 1) H 15 0.00141 0.50192 107. RY*( 2) H 15 0.00005 2.16880 108. RY*( 3) H 15 0.00006 2.17625 109. RY*( 4) H 15 0.00000 2.75921 110. RY*( 1) N 16 0.00128 1.23596 111. RY*( 2) N 16 0.00087 1.22361 112. RY*( 3) N 16 0.00068 1.71532 113. RY*( 4) N 16 0.00065 1.77932 114. RY*( 5) N 16 0.00058 2.04197 115. RY*( 6) N 16 0.00055 2.11003 116. RY*( 7) N 16 0.00042 1.94873 117. RY*( 8) N 16 0.00029 0.96186 118. RY*( 9) N 16 0.00020 0.84694 119. RY*( 10) N 16 0.00001 3.81428 120. RY*( 1) O 17 0.00185 1.01107 121. RY*( 2) O 17 0.00125 0.92550 122. RY*( 3) O 17 0.00015 1.39478 123. RY*( 4) O 17 0.00006 1.01347 124. RY*( 5) O 17 0.00002 1.79984 125. RY*( 6) O 17 0.00000 2.16871 126. RY*( 7) O 17 0.00000 2.04496 127. RY*( 8) O 17 0.00001 2.21675 128. RY*( 9) O 17 0.00000 3.53869 129. RY*( 10) O 17 0.00000 1.96468 130. RY*( 1) H 18 0.00123 1.27877 131. RY*( 2) H 18 0.00081 1.83463 132. RY*( 3) H 18 0.00064 1.84296 133. RY*( 4) H 18 0.00001 2.71618 134. BD*( 1) C 1 - H 2 0.00475 0.28339 135. BD*( 1) C 1 - H 3 0.00645 0.29789 136. BD*( 1) C 1 - H 4 0.00457 0.28447 137. BD*( 1) C 1 - N 16 0.01841 0.07062 138. BD*( 1) C 5 - H 8 0.02207 0.27801 139. BD*( 1) C 5 - H 9 0.01894 0.26425 140. BD*( 1) C 5 - N 16 0.08998 0.01917 141. BD*( 1) C 5 - O 17 0.00724 0.14641 142. BD*( 1) C 6 - H 10 0.00457 0.28030 143. BD*( 1) C 6 - H 11 0.00514 0.27584 144. BD*( 1) C 6 - H 12 0.00520 0.27739 145. BD*( 1) C 6 - N 16 0.01703 0.07162 146. BD*( 1) C 7 - H 13 0.00504 0.27346 147. BD*( 1) C 7 - H 14 0.00477 0.28049 148. BD*( 1) C 7 - H 15 0.00663 0.28330 149. BD*( 1) C 7 - N 16 0.01906 0.07148 150. BD*( 1) O 17 - H 18 0.00587 0.28903 ------------------------------- Total Lewis 49.69153 ( 99.3831%) Valence non-Lewis 0.24573 ( 0.4915%) Rydberg non-Lewis 0.06274 ( 0.1255%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 1.00000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001938 0.000000548 -0.000001194 2 1 0.000000189 -0.000000336 -0.000000488 3 1 0.000000547 -0.000000480 -0.000000278 4 1 -0.000000215 -0.000000183 -0.000000093 5 6 0.000000504 0.000001384 0.000000389 6 6 -0.000001916 -0.000000942 -0.000001248 7 6 -0.000001133 0.000000090 0.000000617 8 1 -0.000000086 -0.000000682 -0.000000065 9 1 -0.000000061 -0.000000602 0.000000496 10 1 -0.000000243 0.000000710 -0.000000099 11 1 0.000000201 0.000000513 0.000000576 12 1 -0.000000178 0.000000660 0.000000092 13 1 0.000000725 0.000000244 0.000000547 14 1 0.000000005 0.000000526 0.000000023 15 1 0.000000257 -0.000000158 0.000000074 16 7 0.000002316 -0.000000084 0.000000601 17 8 -0.000000237 -0.000000369 0.000000224 18 1 0.000001261 -0.000000840 -0.000000176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002316 RMS 0.000000733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001246 RMS 0.000000313 Search for a local minimum. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00247 0.00311 0.00319 0.02040 Eigenvalues --- 0.04607 0.04791 0.04921 0.05251 0.05816 Eigenvalues --- 0.05855 0.05864 0.05871 0.05890 0.05900 Eigenvalues --- 0.06410 0.11091 0.13798 0.14298 0.14506 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22171 0.27417 0.31428 0.31923 0.31981 Eigenvalues --- 0.34337 0.34485 0.34670 0.34722 0.34733 Eigenvalues --- 0.34751 0.34792 0.34807 0.34807 0.34932 Eigenvalues --- 0.34960 0.50282 0.54045 RFO step: Lambda= 0.00000000D+00 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000503 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06080 0.00000 0.00000 0.00000 0.00000 2.06080 R2 2.05739 0.00000 0.00000 0.00000 0.00000 2.05739 R3 2.05990 0.00000 0.00000 0.00000 0.00000 2.05990 R4 2.85203 0.00000 0.00000 0.00000 0.00000 2.85203 R5 2.06520 0.00000 0.00000 0.00000 0.00000 2.06520 R6 2.06765 0.00000 0.00000 0.00000 0.00000 2.06765 R7 2.93430 0.00000 0.00000 0.00000 0.00000 2.93430 R8 2.59582 0.00000 0.00000 0.00000 0.00000 2.59582 R9 2.06015 0.00000 0.00000 0.00000 0.00000 2.06015 R10 2.06129 0.00000 0.00000 0.00000 0.00000 2.06129 R11 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R12 2.84180 0.00000 0.00000 0.00000 0.00000 2.84179 R13 2.06214 0.00000 0.00000 0.00000 0.00000 2.06214 R14 2.05989 0.00000 0.00000 0.00000 0.00000 2.05989 R15 2.05786 0.00000 0.00000 0.00000 0.00000 2.05786 R16 2.84284 0.00000 0.00000 0.00000 0.00000 2.84284 R17 1.82691 0.00000 0.00000 0.00000 0.00000 1.82691 A1 1.92067 0.00000 0.00000 0.00000 0.00000 1.92068 A2 1.92039 0.00000 0.00000 0.00000 0.00000 1.92039 A3 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A4 1.93281 0.00000 0.00000 0.00000 0.00000 1.93281 A5 1.89314 0.00000 0.00000 0.00000 0.00000 1.89314 A6 1.89751 0.00000 0.00000 0.00000 0.00000 1.89751 A7 1.92553 0.00000 0.00000 0.00001 0.00001 1.92554 A8 1.83246 0.00000 0.00000 0.00000 0.00000 1.83246 A9 1.91741 0.00000 0.00000 0.00000 0.00000 1.91741 A10 1.84943 0.00000 0.00000 0.00000 0.00000 1.84942 A11 2.00114 0.00000 0.00000 0.00000 0.00000 2.00114 A12 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A13 1.91577 0.00000 0.00000 0.00000 0.00000 1.91577 A14 1.91453 0.00000 0.00000 0.00000 0.00000 1.91453 A15 1.90012 0.00000 0.00000 0.00000 0.00000 1.90012 A16 1.92146 0.00000 0.00000 0.00000 0.00000 1.92145 A17 1.90714 0.00000 0.00000 0.00000 0.00000 1.90714 A18 1.90462 0.00000 0.00000 0.00000 0.00000 1.90463 A19 1.91481 0.00000 0.00000 0.00000 0.00000 1.91481 A20 1.93019 0.00000 0.00000 0.00000 0.00000 1.93019 A21 1.90356 0.00000 0.00000 0.00000 0.00000 1.90356 A22 1.91763 0.00000 0.00000 0.00000 0.00000 1.91763 A23 1.90055 0.00000 0.00000 0.00000 0.00000 1.90055 A24 1.89671 0.00000 0.00000 0.00000 0.00000 1.89671 A25 1.89794 0.00000 0.00000 0.00000 0.00000 1.89793 A26 1.92224 0.00000 0.00000 0.00000 0.00000 1.92224 A27 1.91289 0.00000 0.00000 0.00000 0.00000 1.91289 A28 1.89224 0.00000 0.00000 0.00000 0.00000 1.89224 A29 1.91608 0.00000 0.00000 0.00000 0.00000 1.91608 A30 1.92219 0.00000 0.00000 0.00000 0.00000 1.92220 A31 1.94499 0.00000 0.00000 0.00000 0.00000 1.94499 D1 -1.10575 0.00000 0.00000 0.00001 0.00001 -1.10574 D2 0.96544 0.00000 0.00000 0.00001 0.00001 0.96545 D3 3.08277 0.00000 0.00000 0.00001 0.00001 3.08278 D4 0.98325 0.00000 0.00000 0.00001 0.00001 0.98326 D5 3.05443 0.00000 0.00000 0.00001 0.00001 3.05444 D6 -1.11142 0.00000 0.00000 0.00001 0.00001 -1.11141 D7 3.08623 0.00000 0.00000 0.00001 0.00001 3.08624 D8 -1.12577 0.00000 0.00000 0.00001 0.00001 -1.12576 D9 0.99156 0.00000 0.00000 0.00001 0.00001 0.99157 D10 1.03912 0.00000 0.00000 0.00000 0.00000 1.03912 D11 -1.05083 0.00000 0.00000 0.00000 0.00000 -1.05084 D12 3.13180 0.00000 0.00000 0.00000 0.00000 3.13180 D13 3.07737 0.00000 0.00000 0.00000 0.00000 3.07737 D14 0.98742 0.00000 0.00000 0.00000 0.00000 0.98742 D15 -1.11313 0.00000 0.00000 0.00000 0.00000 -1.11313 D16 -1.02774 0.00000 0.00000 0.00000 0.00000 -1.02774 D17 -3.11769 0.00000 0.00000 0.00000 0.00000 -3.11769 D18 1.06495 0.00000 0.00000 0.00000 0.00000 1.06494 D19 2.45563 0.00000 0.00000 0.00000 0.00000 2.45563 D20 0.27570 0.00000 0.00000 0.00000 0.00000 0.27569 D21 -1.81324 0.00000 0.00000 0.00000 0.00000 -1.81324 D22 1.02852 0.00000 0.00000 0.00000 0.00000 1.02852 D23 3.10320 0.00000 0.00000 -0.00001 -0.00001 3.10319 D24 -1.08325 0.00000 0.00000 -0.00001 -0.00001 -1.08325 D25 3.12070 0.00000 0.00000 -0.00001 -0.00001 3.12070 D26 -1.08781 0.00000 0.00000 -0.00001 -0.00001 -1.08782 D27 1.00893 0.00000 0.00000 -0.00001 -0.00001 1.00892 D28 -1.06066 0.00000 0.00000 -0.00001 -0.00001 -1.06067 D29 1.01401 0.00000 0.00000 -0.00001 -0.00001 1.01401 D30 3.11075 0.00000 0.00000 -0.00001 -0.00001 3.11075 D31 3.13368 0.00000 0.00000 -0.00001 -0.00001 3.13367 D32 1.05013 0.00000 0.00000 0.00000 0.00000 1.05013 D33 -1.03215 0.00000 0.00000 0.00000 0.00000 -1.03215 D34 -1.06036 0.00000 0.00000 -0.00001 -0.00001 -1.06037 D35 3.13928 0.00000 0.00000 0.00000 0.00000 3.13927 D36 1.05700 0.00000 0.00000 0.00000 0.00000 1.05699 D37 1.02816 0.00000 0.00000 -0.00001 -0.00001 1.02816 D38 -1.05538 0.00000 0.00000 0.00000 0.00000 -1.05539 D39 -3.13766 0.00000 0.00000 0.00000 0.00000 -3.13767 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000019 0.000060 YES RMS Displacement 0.000005 0.000040 YES Predicted change in Energy=-2.262884D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0887 -DE/DX = 0.0 ! ! R3 R(1,4) 1.09 -DE/DX = 0.0 ! ! R4 R(1,16) 1.5092 -DE/DX = 0.0 ! ! R5 R(5,8) 1.0929 -DE/DX = 0.0 ! ! R6 R(5,9) 1.0942 -DE/DX = 0.0 ! ! R7 R(5,16) 1.5528 -DE/DX = 0.0 ! ! R8 R(5,17) 1.3736 -DE/DX = 0.0 ! ! R9 R(6,10) 1.0902 -DE/DX = 0.0 ! ! R10 R(6,11) 1.0908 -DE/DX = 0.0 ! ! R11 R(6,12) 1.0907 -DE/DX = 0.0 ! ! R12 R(6,16) 1.5038 -DE/DX = 0.0 ! ! R13 R(7,13) 1.0912 -DE/DX = 0.0 ! ! R14 R(7,14) 1.09 -DE/DX = 0.0 ! ! R15 R(7,15) 1.089 -DE/DX = 0.0 ! ! R16 R(7,16) 1.5044 -DE/DX = 0.0 ! ! R17 R(17,18) 0.9668 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.0465 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.0304 -DE/DX = 0.0 ! ! A3 A(2,1,16) 108.7832 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.7416 -DE/DX = 0.0 ! ! A5 A(3,1,16) 108.469 -DE/DX = 0.0 ! ! A6 A(4,1,16) 108.7195 -DE/DX = 0.0 ! ! A7 A(8,5,9) 110.3248 -DE/DX = 0.0 ! ! A8 A(8,5,16) 104.9924 -DE/DX = 0.0 ! ! A9 A(8,5,17) 109.8592 -DE/DX = 0.0 ! ! A10 A(9,5,16) 105.9644 -DE/DX = 0.0 ! ! A11 A(9,5,17) 114.657 -DE/DX = 0.0 ! ! A12 A(16,5,17) 110.5483 -DE/DX = 0.0 ! ! A13 A(10,6,11) 109.7654 -DE/DX = 0.0 ! ! A14 A(10,6,12) 109.6945 -DE/DX = 0.0 ! ! A15 A(10,6,16) 108.8688 -DE/DX = 0.0 ! ! A16 A(11,6,12) 110.0913 -DE/DX = 0.0 ! ! A17 A(11,6,16) 109.2708 -DE/DX = 0.0 ! ! A18 A(12,6,16) 109.1268 -DE/DX = 0.0 ! ! A19 A(13,7,14) 109.7104 -DE/DX = 0.0 ! ! A20 A(13,7,15) 110.5915 -DE/DX = 0.0 ! ! A21 A(13,7,16) 109.0658 -DE/DX = 0.0 ! ! A22 A(14,7,15) 109.872 -DE/DX = 0.0 ! ! A23 A(14,7,16) 108.8933 -DE/DX = 0.0 ! ! A24 A(15,7,16) 108.6735 -DE/DX = 0.0 ! ! A25 A(1,16,5) 108.7437 -DE/DX = 0.0 ! ! A26 A(1,16,6) 110.136 -DE/DX = 0.0 ! ! A27 A(1,16,7) 109.6003 -DE/DX = 0.0 ! ! A28 A(5,16,6) 108.4173 -DE/DX = 0.0 ! ! A29 A(5,16,7) 109.7831 -DE/DX = 0.0 ! ! A30 A(6,16,7) 110.1335 -DE/DX = 0.0 ! ! A31 A(5,17,18) 111.4399 -DE/DX = 0.0 ! ! D1 D(2,1,16,5) -63.3548 -DE/DX = 0.0 ! ! D2 D(2,1,16,6) 55.3155 -DE/DX = 0.0 ! ! D3 D(2,1,16,7) 176.6298 -DE/DX = 0.0 ! ! D4 D(3,1,16,5) 56.3358 -DE/DX = 0.0 ! ! D5 D(3,1,16,6) 175.0061 -DE/DX = 0.0 ! ! D6 D(3,1,16,7) -63.6796 -DE/DX = 0.0 ! ! D7 D(4,1,16,5) 176.8278 -DE/DX = 0.0 ! ! D8 D(4,1,16,6) -64.502 -DE/DX = 0.0 ! ! D9 D(4,1,16,7) 56.8124 -DE/DX = 0.0 ! ! D10 D(8,5,16,1) 59.5372 -DE/DX = 0.0 ! ! D11 D(8,5,16,6) -60.2084 -DE/DX = 0.0 ! ! D12 D(8,5,16,7) 179.4391 -DE/DX = 0.0 ! ! D13 D(9,5,16,1) 176.3205 -DE/DX = 0.0 ! ! D14 D(9,5,16,6) 56.5749 -DE/DX = 0.0 ! ! D15 D(9,5,16,7) -63.7776 -DE/DX = 0.0 ! ! D16 D(17,5,16,1) -58.8849 -DE/DX = 0.0 ! ! D17 D(17,5,16,6) -178.6305 -DE/DX = 0.0 ! ! D18 D(17,5,16,7) 61.017 -DE/DX = 0.0 ! ! D19 D(8,5,17,18) 140.697 -DE/DX = 0.0 ! ! D20 D(9,5,17,18) 15.7964 -DE/DX = 0.0 ! ! D21 D(16,5,17,18) -103.8909 -DE/DX = 0.0 ! ! D22 D(10,6,16,1) 58.9301 -DE/DX = 0.0 ! ! D23 D(10,6,16,5) 177.8002 -DE/DX = 0.0 ! ! D24 D(10,6,16,7) -62.0656 -DE/DX = 0.0 ! ! D25 D(11,6,16,1) 178.803 -DE/DX = 0.0 ! ! D26 D(11,6,16,5) -62.3269 -DE/DX = 0.0 ! ! D27 D(11,6,16,7) 57.8074 -DE/DX = 0.0 ! ! D28 D(12,6,16,1) -60.7713 -DE/DX = 0.0 ! ! D29 D(12,6,16,5) 58.0988 -DE/DX = 0.0 ! ! D30 D(12,6,16,7) 178.2331 -DE/DX = 0.0 ! ! D31 D(13,7,16,1) 179.5465 -DE/DX = 0.0 ! ! D32 D(13,7,16,5) 60.1681 -DE/DX = 0.0 ! ! D33 D(13,7,16,6) -59.1377 -DE/DX = 0.0 ! ! D34 D(14,7,16,1) -60.7543 -DE/DX = 0.0 ! ! D35 D(14,7,16,5) 179.8672 -DE/DX = 0.0 ! ! D36 D(14,7,16,6) 60.5615 -DE/DX = 0.0 ! ! D37 D(15,7,16,1) 58.9094 -DE/DX = 0.0 ! ! D38 D(15,7,16,5) -60.469 -DE/DX = 0.0 ! ! D39 D(15,7,16,6) -179.7748 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.900175 -0.123561 -0.007389 2 1 0 -3.250215 0.907221 0.057560 3 1 0 -3.240576 -0.575372 -0.937613 4 1 0 -3.255572 -0.693354 0.851236 5 6 0 -0.883950 0.616773 -1.265037 6 6 0 -0.878954 0.600114 1.214417 7 6 0 -0.888291 -1.543589 -0.004775 8 1 0 -1.298926 1.624748 -1.186829 9 1 0 0.206452 0.647015 -1.179707 10 1 0 -1.263079 0.107671 2.107975 11 1 0 0.211460 0.571687 1.217459 12 1 0 -1.226734 1.633480 1.185954 13 1 0 0.202911 -1.534919 -0.006843 14 1 0 -1.250220 -2.050013 0.890068 15 1 0 -1.269000 -2.044895 -0.893377 16 7 0 -1.390970 -0.125702 0.000957 17 8 0 -1.353035 0.005969 -2.402485 18 1 0 -0.663138 -0.516812 -2.833024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090531 0.000000 3 H 1.088725 1.785650 0.000000 4 H 1.090050 1.786558 1.792798 0.000000 5 C 2.488963 2.726322 2.661222 3.437970 0.000000 6 C 2.470192 2.656221 3.404447 2.730068 2.479515 7 C 2.462552 3.404268 2.709405 2.657005 2.501088 8 H 2.647954 2.422989 2.944935 3.654555 1.092856 9 H 3.408702 3.680636 3.665357 4.231658 1.094154 10 H 2.684831 2.965163 3.694949 2.488185 3.432220 11 H 3.415537 3.666216 4.228077 3.708741 2.713806 12 H 2.704009 2.428003 3.666623 3.105218 2.675547 13 H 3.408970 4.229926 3.693869 3.661371 2.719209 14 H 2.690539 3.665826 3.078393 2.421460 3.448243 15 H 2.671560 3.680283 2.459383 2.969311 2.714935 16 N 1.509230 2.127657 2.122300 2.126486 1.552765 17 O 2.854278 3.234713 2.458987 3.833458 1.373649 18 H 3.625354 4.132350 3.199875 4.508398 1.947397 6 7 8 9 10 6 C 0.000000 7 C 2.466167 0.000000 8 H 2.644283 3.406499 0.000000 9 H 2.629094 2.716187 1.795042 0.000000 10 H 1.090183 2.707552 3.627470 3.641328 0.000000 11 H 1.090789 2.679123 3.028334 2.398354 1.783983 12 H 1.090691 3.409714 2.373897 2.936577 1.783126 13 H 2.687057 1.091238 3.692069 2.477188 3.052816 14 H 2.695592 1.090047 4.221344 3.698624 2.477713 15 H 3.404556 1.088972 3.681479 3.083070 3.693466 16 N 1.503813 1.504368 2.117400 2.131388 2.123757 17 O 3.695909 2.892426 2.025140 2.082817 4.512503 18 H 4.204269 3.017276 2.774971 2.200940 5.016311 11 12 13 14 15 11 H 0.000000 12 H 1.787959 0.000000 13 H 2.436550 3.674970 0.000000 14 H 3.019438 3.695432 1.783637 0.000000 15 H 3.673403 4.225618 1.792356 1.783551 0.000000 16 N 2.129322 2.127419 2.127536 2.124453 2.120852 17 O 3.983927 3.942288 3.245675 3.883109 2.547648 18 H 4.284409 4.592775 3.126321 4.069003 2.542506 16 17 18 16 N 0.000000 17 O 2.407345 0.000000 18 H 2.951975 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): 4.5528788 2.6802828 2.6737092 1\1\GINC-CX1-15-34-1\FOpt\RB3LYP\6-31G(d,p)\C4H12N1O1(1+)\SCAN-USER-1\ 02-Mar-2014\0\\# opt=tight freq b3lyp/6-31g(d,p) nosymm pop=(nbo,full) geom=connectivity int=ultrafine scf=conver=9\\Title Card Required\\1, 1\C,-2.900175,-0.123561,-0.007389\H,-3.250215,0.907221,0.05756\H,-3.24 0576,-0.575372,-0.937613\H,-3.255572,-0.693354,0.851236\C,-0.88395,0.6 16773,-1.265037\C,-0.878954,0.600114,1.214417\C,-0.888291,-1.543589,-0 .004775\H,-1.298926,1.624748,-1.186829\H,0.206452,0.647015,-1.179707\H ,-1.263079,0.107671,2.107975\H,0.21146,0.571687,1.217459\H,-1.226734,1 .63348,1.185954\H,0.202911,-1.534919,-0.006843\H,-1.25022,-2.050013,0. 890068\H,-1.269,-2.044895,-0.893377\N,-1.39097,-0.125702,0.000957\O,-1 .353035,0.005969,-2.402485\H,-0.663138,-0.516812,-2.833024\\Version=ES 64L-G09RevD.01\HF=-289.3947075\RMSD=9.341e-10\RMSF=7.330e-07\Dipole=0. 5572857,-0.17801,0.6032295\Quadrupole=2.4208738,-1.5870355,-0.8338383, 0.5770598,-2.8208054,1.5740535\PG=C01 [X(C4H12N1O1)]\\@ Democracy is the recurrent suspicion that more than half of the people are right more than half of the time. -- E. B. White Job cpu time: 0 days 0 hours 3 minutes 33.1 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 2 17:59:03 2014. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/7=10,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,15=1,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,6=9,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/7=10,10=4,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ------------------- Title Card Required ------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.900175,-0.123561,-0.007389 H,0,-3.250215,0.907221,0.05756 H,0,-3.240576,-0.575372,-0.937613 H,0,-3.255572,-0.693354,0.851236 C,0,-0.88395,0.616773,-1.265037 C,0,-0.878954,0.600114,1.214417 C,0,-0.888291,-1.543589,-0.004775 H,0,-1.298926,1.624748,-1.186829 H,0,0.206452,0.647015,-1.179707 H,0,-1.263079,0.107671,2.107975 H,0,0.21146,0.571687,1.217459 H,0,-1.226734,1.63348,1.185954 H,0,0.202911,-1.534919,-0.006843 H,0,-1.25022,-2.050013,0.890068 H,0,-1.269,-2.044895,-0.893377 N,0,-1.39097,-0.125702,0.000957 O,0,-1.353035,0.005969,-2.402485 H,0,-0.663138,-0.516812,-2.833024 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0887 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.09 calculate D2E/DX2 analytically ! ! R4 R(1,16) 1.5092 calculate D2E/DX2 analytically ! ! R5 R(5,8) 1.0929 calculate D2E/DX2 analytically ! ! R6 R(5,9) 1.0942 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.5528 calculate D2E/DX2 analytically ! ! R8 R(5,17) 1.3736 calculate D2E/DX2 analytically ! ! R9 R(6,10) 1.0902 calculate D2E/DX2 analytically ! ! R10 R(6,11) 1.0908 calculate D2E/DX2 analytically ! ! R11 R(6,12) 1.0907 calculate D2E/DX2 analytically ! ! R12 R(6,16) 1.5038 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.0912 calculate D2E/DX2 analytically ! ! R14 R(7,14) 1.09 calculate D2E/DX2 analytically ! ! R15 R(7,15) 1.089 calculate D2E/DX2 analytically ! ! R16 R(7,16) 1.5044 calculate D2E/DX2 analytically ! ! R17 R(17,18) 0.9668 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 110.0465 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 110.0304 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 108.7832 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 110.7416 calculate D2E/DX2 analytically ! ! A5 A(3,1,16) 108.469 calculate D2E/DX2 analytically ! ! A6 A(4,1,16) 108.7195 calculate D2E/DX2 analytically ! ! A7 A(8,5,9) 110.3248 calculate D2E/DX2 analytically ! ! A8 A(8,5,16) 104.9924 calculate D2E/DX2 analytically ! ! A9 A(8,5,17) 109.8592 calculate D2E/DX2 analytically ! ! A10 A(9,5,16) 105.9644 calculate D2E/DX2 analytically ! ! A11 A(9,5,17) 114.657 calculate D2E/DX2 analytically ! ! A12 A(16,5,17) 110.5483 calculate D2E/DX2 analytically ! ! A13 A(10,6,11) 109.7654 calculate D2E/DX2 analytically ! ! A14 A(10,6,12) 109.6945 calculate D2E/DX2 analytically ! ! A15 A(10,6,16) 108.8688 calculate D2E/DX2 analytically ! ! A16 A(11,6,12) 110.0913 calculate D2E/DX2 analytically ! ! A17 A(11,6,16) 109.2708 calculate D2E/DX2 analytically ! ! A18 A(12,6,16) 109.1268 calculate D2E/DX2 analytically ! ! A19 A(13,7,14) 109.7104 calculate D2E/DX2 analytically ! ! A20 A(13,7,15) 110.5915 calculate D2E/DX2 analytically ! ! A21 A(13,7,16) 109.0658 calculate D2E/DX2 analytically ! ! A22 A(14,7,15) 109.872 calculate D2E/DX2 analytically ! ! A23 A(14,7,16) 108.8933 calculate D2E/DX2 analytically ! ! A24 A(15,7,16) 108.6735 calculate D2E/DX2 analytically ! ! A25 A(1,16,5) 108.7437 calculate D2E/DX2 analytically ! ! A26 A(1,16,6) 110.136 calculate D2E/DX2 analytically ! ! A27 A(1,16,7) 109.6003 calculate D2E/DX2 analytically ! ! A28 A(5,16,6) 108.4173 calculate D2E/DX2 analytically ! ! A29 A(5,16,7) 109.7831 calculate D2E/DX2 analytically ! ! A30 A(6,16,7) 110.1335 calculate D2E/DX2 analytically ! ! A31 A(5,17,18) 111.4399 calculate D2E/DX2 analytically ! ! D1 D(2,1,16,5) -63.3548 calculate D2E/DX2 analytically ! ! D2 D(2,1,16,6) 55.3155 calculate D2E/DX2 analytically ! ! D3 D(2,1,16,7) 176.6298 calculate D2E/DX2 analytically ! ! D4 D(3,1,16,5) 56.3358 calculate D2E/DX2 analytically ! ! D5 D(3,1,16,6) 175.0061 calculate D2E/DX2 analytically ! ! D6 D(3,1,16,7) -63.6796 calculate D2E/DX2 analytically ! ! D7 D(4,1,16,5) 176.8278 calculate D2E/DX2 analytically ! ! D8 D(4,1,16,6) -64.502 calculate D2E/DX2 analytically ! ! D9 D(4,1,16,7) 56.8124 calculate D2E/DX2 analytically ! ! D10 D(8,5,16,1) 59.5372 calculate D2E/DX2 analytically ! ! D11 D(8,5,16,6) -60.2084 calculate D2E/DX2 analytically ! ! D12 D(8,5,16,7) 179.4391 calculate D2E/DX2 analytically ! ! D13 D(9,5,16,1) 176.3205 calculate D2E/DX2 analytically ! ! D14 D(9,5,16,6) 56.5749 calculate D2E/DX2 analytically ! ! D15 D(9,5,16,7) -63.7776 calculate D2E/DX2 analytically ! ! D16 D(17,5,16,1) -58.8849 calculate D2E/DX2 analytically ! ! D17 D(17,5,16,6) -178.6305 calculate D2E/DX2 analytically ! ! D18 D(17,5,16,7) 61.017 calculate D2E/DX2 analytically ! ! D19 D(8,5,17,18) 140.697 calculate D2E/DX2 analytically ! ! D20 D(9,5,17,18) 15.7964 calculate D2E/DX2 analytically ! ! D21 D(16,5,17,18) -103.8909 calculate D2E/DX2 analytically ! ! D22 D(10,6,16,1) 58.9301 calculate D2E/DX2 analytically ! ! D23 D(10,6,16,5) 177.8002 calculate D2E/DX2 analytically ! ! D24 D(10,6,16,7) -62.0656 calculate D2E/DX2 analytically ! ! D25 D(11,6,16,1) 178.803 calculate D2E/DX2 analytically ! ! D26 D(11,6,16,5) -62.3269 calculate D2E/DX2 analytically ! ! D27 D(11,6,16,7) 57.8074 calculate D2E/DX2 analytically ! ! D28 D(12,6,16,1) -60.7713 calculate D2E/DX2 analytically ! ! D29 D(12,6,16,5) 58.0988 calculate D2E/DX2 analytically ! ! D30 D(12,6,16,7) 178.2331 calculate D2E/DX2 analytically ! ! D31 D(13,7,16,1) 179.5465 calculate D2E/DX2 analytically ! ! D32 D(13,7,16,5) 60.1681 calculate D2E/DX2 analytically ! ! D33 D(13,7,16,6) -59.1377 calculate D2E/DX2 analytically ! ! D34 D(14,7,16,1) -60.7543 calculate D2E/DX2 analytically ! ! D35 D(14,7,16,5) 179.8672 calculate D2E/DX2 analytically ! ! D36 D(14,7,16,6) 60.5615 calculate D2E/DX2 analytically ! ! D37 D(15,7,16,1) 58.9094 calculate D2E/DX2 analytically ! ! D38 D(15,7,16,5) -60.469 calculate D2E/DX2 analytically ! ! D39 D(15,7,16,6) -179.7748 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.900175 -0.123561 -0.007389 2 1 0 -3.250215 0.907221 0.057560 3 1 0 -3.240576 -0.575372 -0.937613 4 1 0 -3.255572 -0.693354 0.851236 5 6 0 -0.883950 0.616773 -1.265037 6 6 0 -0.878954 0.600114 1.214417 7 6 0 -0.888291 -1.543589 -0.004775 8 1 0 -1.298926 1.624748 -1.186829 9 1 0 0.206452 0.647015 -1.179707 10 1 0 -1.263079 0.107671 2.107975 11 1 0 0.211460 0.571687 1.217459 12 1 0 -1.226734 1.633480 1.185954 13 1 0 0.202911 -1.534919 -0.006843 14 1 0 -1.250220 -2.050013 0.890068 15 1 0 -1.269000 -2.044895 -0.893377 16 7 0 -1.390970 -0.125702 0.000957 17 8 0 -1.353035 0.005969 -2.402485 18 1 0 -0.663138 -0.516812 -2.833024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090531 0.000000 3 H 1.088725 1.785650 0.000000 4 H 1.090050 1.786558 1.792798 0.000000 5 C 2.488963 2.726322 2.661222 3.437970 0.000000 6 C 2.470192 2.656221 3.404447 2.730068 2.479515 7 C 2.462552 3.404268 2.709405 2.657005 2.501088 8 H 2.647954 2.422989 2.944935 3.654555 1.092856 9 H 3.408702 3.680636 3.665357 4.231658 1.094154 10 H 2.684831 2.965163 3.694949 2.488185 3.432220 11 H 3.415537 3.666216 4.228077 3.708741 2.713806 12 H 2.704009 2.428003 3.666623 3.105218 2.675547 13 H 3.408970 4.229926 3.693869 3.661371 2.719209 14 H 2.690539 3.665826 3.078393 2.421460 3.448243 15 H 2.671560 3.680283 2.459383 2.969311 2.714935 16 N 1.509230 2.127657 2.122300 2.126486 1.552765 17 O 2.854278 3.234713 2.458987 3.833458 1.373649 18 H 3.625354 4.132350 3.199875 4.508398 1.947397 6 7 8 9 10 6 C 0.000000 7 C 2.466167 0.000000 8 H 2.644283 3.406499 0.000000 9 H 2.629094 2.716187 1.795042 0.000000 10 H 1.090183 2.707552 3.627470 3.641328 0.000000 11 H 1.090789 2.679123 3.028334 2.398354 1.783983 12 H 1.090691 3.409714 2.373897 2.936577 1.783126 13 H 2.687057 1.091238 3.692069 2.477188 3.052816 14 H 2.695592 1.090047 4.221344 3.698624 2.477713 15 H 3.404556 1.088972 3.681479 3.083070 3.693466 16 N 1.503813 1.504368 2.117400 2.131388 2.123757 17 O 3.695909 2.892426 2.025140 2.082817 4.512503 18 H 4.204269 3.017276 2.774971 2.200940 5.016311 11 12 13 14 15 11 H 0.000000 12 H 1.787959 0.000000 13 H 2.436550 3.674970 0.000000 14 H 3.019438 3.695432 1.783637 0.000000 15 H 3.673403 4.225618 1.792356 1.783551 0.000000 16 N 2.129322 2.127419 2.127536 2.124453 2.120852 17 O 3.983927 3.942288 3.245675 3.883109 2.547648 18 H 4.284409 4.592775 3.126321 4.069003 2.542506 16 17 18 16 N 0.000000 17 O 2.407345 0.000000 18 H 2.951975 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): 4.5528788 2.6802828 2.6737092 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 284.9048668876 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 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=65943061. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -289.394707493 A.U. after 1 cycles NFock= 1 Conv=0.57D-09 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 150 NBasis= 150 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 150 NOA= 25 NOB= 25 NVA= 125 NVB= 125 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=65862020. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 5.48D-15 1.75D-09 XBig12= 2.99D+01 1.35D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 5.48D-15 1.75D-09 XBig12= 1.36D+00 1.70D-01. 54 vectors produced by pass 2 Test12= 5.48D-15 1.75D-09 XBig12= 1.19D-02 1.58D-02. 54 vectors produced by pass 3 Test12= 5.48D-15 1.75D-09 XBig12= 1.78D-05 5.31D-04. 54 vectors produced by pass 4 Test12= 5.48D-15 1.75D-09 XBig12= 1.21D-08 1.16D-05. 16 vectors produced by pass 5 Test12= 5.48D-15 1.75D-09 XBig12= 6.86D-12 2.82D-07. 3 vectors produced by pass 6 Test12= 5.48D-15 1.75D-09 XBig12= 2.93D-15 5.82D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 289 with 57 vectors. Isotropic polarizability for W= 0.000000 51.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** 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 -0.91950 Alpha occ. eigenvalues -- -0.90389 -0.80329 -0.73459 -0.70803 -0.69722 Alpha occ. eigenvalues -- -0.66946 -0.63563 -0.60344 -0.59483 -0.58369 Alpha occ. eigenvalues -- -0.57759 -0.57478 -0.57242 -0.52930 -0.48763 Alpha virt. eigenvalues -- -0.12460 -0.09723 -0.06800 -0.06443 -0.06157 Alpha virt. eigenvalues -- -0.05046 -0.02878 -0.02504 -0.01877 -0.01199 Alpha virt. eigenvalues -- 0.00023 0.00605 0.01062 0.02306 0.03736 Alpha virt. eigenvalues -- 0.04671 0.07486 0.29048 0.29678 0.30073 Alpha virt. eigenvalues -- 0.31336 0.33228 0.37271 0.42200 0.43042 Alpha virt. eigenvalues -- 0.46483 0.53801 0.54797 0.56263 0.58434 Alpha virt. eigenvalues -- 0.59620 0.62400 0.64450 0.66457 0.66780 Alpha virt. eigenvalues -- 0.68395 0.69452 0.70825 0.72208 0.73161 Alpha virt. eigenvalues -- 0.74013 0.74218 0.75661 0.77513 0.78095 Alpha virt. eigenvalues -- 0.83375 0.89923 0.99083 1.03815 1.06077 Alpha virt. eigenvalues -- 1.19253 1.26024 1.26831 1.27808 1.30637 Alpha virt. eigenvalues -- 1.31473 1.42937 1.43201 1.55177 1.60223 Alpha virt. eigenvalues -- 1.60798 1.62961 1.63727 1.64977 1.65625 Alpha virt. eigenvalues -- 1.68972 1.69918 1.72328 1.82402 1.82524 Alpha virt. eigenvalues -- 1.83682 1.85774 1.86328 1.87874 1.89286 Alpha virt. eigenvalues -- 1.90825 1.91287 1.91719 1.93147 1.93500 Alpha virt. eigenvalues -- 2.05322 2.11108 2.11934 2.14372 2.20435 Alpha virt. eigenvalues -- 2.22420 2.23115 2.27104 2.39913 2.40660 Alpha virt. eigenvalues -- 2.41757 2.44843 2.45108 2.46129 2.47684 Alpha virt. eigenvalues -- 2.48936 2.50535 2.53002 2.63703 2.66909 Alpha virt. eigenvalues -- 2.68466 2.70202 2.73454 2.74438 2.74783 Alpha virt. eigenvalues -- 2.76836 2.81845 2.97623 3.03966 3.04956 Alpha virt. eigenvalues -- 3.06833 3.21018 3.22188 3.22354 3.23884 Alpha virt. eigenvalues -- 3.25587 3.28284 3.31123 3.33348 3.79754 Alpha virt. eigenvalues -- 3.98780 4.31198 4.33470 4.34013 4.34737 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 C 1S -0.00001 0.00000 -0.00017 -0.00064 -0.00075 2 2S -0.00005 -0.00001 -0.00046 -0.00044 -0.00042 3 2PX 0.00001 0.00027 -0.00007 -0.00006 -0.00004 4 2PY 0.00000 0.00000 -0.00010 -0.00007 0.00013 5 2PZ -0.00005 0.00000 0.00013 -0.00010 0.00000 6 3S 0.00028 -0.00025 0.00171 0.00155 0.00153 7 3PX -0.00021 -0.00009 0.00073 0.00068 0.00057 8 3PY -0.00025 -0.00002 0.00083 0.00066 -0.00131 9 3PZ -0.00017 0.00005 -0.00116 0.00109 -0.00005 10 4XX -0.00003 0.00027 -0.00007 -0.00005 -0.00004 11 4YY 0.00001 0.00002 -0.00016 -0.00012 -0.00007 12 4ZZ 0.00005 0.00001 -0.00010 -0.00010 -0.00013 13 4XY -0.00001 0.00000 0.00004 0.00005 -0.00010 14 4XZ -0.00002 0.00001 -0.00008 0.00009 0.00000 15 4YZ -0.00001 0.00000 -0.00003 0.00004 -0.00001 16 2 H 1S -0.00001 -0.00001 -0.00017 -0.00017 0.00006 17 2S 0.00014 -0.00003 -0.00055 -0.00043 0.00057 18 3PX 0.00002 -0.00005 -0.00006 -0.00003 0.00000 19 3PY 0.00000 0.00002 -0.00003 -0.00002 -0.00002 20 3PZ -0.00001 0.00000 0.00008 -0.00006 0.00000 21 3 H 1S 0.00008 -0.00002 -0.00016 0.00004 -0.00013 22 2S -0.00063 0.00000 -0.00036 0.00062 -0.00052 23 3PX -0.00005 -0.00005 -0.00002 0.00000 -0.00005 24 3PY -0.00003 0.00000 -0.00005 0.00001 0.00008 25 3PZ -0.00003 -0.00002 0.00004 0.00003 -0.00002 26 4 H 1S -0.00004 -0.00002 0.00006 -0.00013 -0.00015 27 2S -0.00007 -0.00005 0.00067 -0.00041 -0.00045 28 3PX 0.00000 -0.00005 0.00001 -0.00005 -0.00003 29 3PY 0.00000 -0.00001 0.00002 -0.00005 0.00007 30 3PZ 0.00002 0.00001 -0.00003 -0.00007 0.00002 31 5 C 1S 0.00000 -0.00002 0.99312 0.00000 -0.00001 32 2S 0.00032 -0.00012 0.04924 -0.00033 -0.00045 33 2PX -0.00018 -0.00008 -0.00051 -0.00002 -0.00007 34 2PY -0.00011 -0.00012 -0.00081 -0.00003 0.00013 35 2PZ -0.00030 0.00016 0.00007 -0.00006 -0.00004 36 3S -0.00186 0.00013 -0.01612 0.00088 0.00204 37 3PX 0.00083 -0.00009 0.00101 0.00055 0.00041 38 3PY 0.00023 -0.00008 0.00097 0.00072 -0.00160 39 3PZ 0.00096 -0.00008 -0.00149 0.00167 0.00000 40 4XX 0.00006 0.00003 -0.00859 -0.00014 -0.00017 41 4YY 0.00002 0.00007 -0.00866 -0.00015 -0.00005 42 4ZZ 0.00007 0.00021 -0.00862 -0.00003 -0.00010 43 4XY 0.00003 0.00006 -0.00004 -0.00002 0.00002 44 4XZ 0.00005 -0.00008 0.00015 -0.00002 0.00003 45 4YZ 0.00003 -0.00012 0.00023 -0.00002 -0.00006 46 6 C 1S 0.00001 -0.00001 -0.00014 0.99299 0.00259 47 2S 0.00007 -0.00002 -0.00035 0.04990 -0.00028 48 2PX 0.00003 -0.00010 -0.00004 -0.00027 -0.00005 49 2PY 0.00002 -0.00014 -0.00005 -0.00040 0.00012 50 2PZ 0.00000 -0.00022 0.00011 -0.00073 0.00000 51 3S -0.00044 -0.00008 0.00137 -0.01581 0.00157 52 3PX -0.00003 0.00001 0.00039 0.00037 0.00040 53 3PY -0.00007 0.00001 0.00051 0.00055 -0.00134 54 3PZ 0.00036 0.00002 -0.00099 0.00115 -0.00020 55 4XX 0.00001 0.00004 -0.00014 -0.00882 -0.00017 56 4YY 0.00003 0.00007 -0.00012 -0.00884 -0.00004 57 4ZZ -0.00002 0.00018 0.00000 -0.00891 -0.00014 58 4XY 0.00000 0.00005 0.00001 -0.00003 -0.00001 59 4XZ -0.00002 0.00008 -0.00002 -0.00005 -0.00001 60 4YZ 0.00000 0.00012 -0.00003 -0.00007 0.00008 61 7 C 1S 0.00001 0.00000 -0.00018 -0.00276 0.99298 62 2S -0.00002 0.00000 -0.00045 -0.00055 0.04990 63 2PX -0.00002 -0.00009 -0.00006 -0.00005 -0.00025 64 2PY 0.00005 0.00026 -0.00010 -0.00007 0.00084 65 2PZ -0.00003 0.00000 0.00014 -0.00010 0.00001 66 3S 0.00021 -0.00023 0.00174 0.00165 -0.01582 67 3PX -0.00004 0.00002 0.00039 0.00045 0.00044 68 3PY 0.00002 -0.00009 0.00097 0.00088 -0.00119 69 3PZ 0.00000 0.00005 -0.00119 0.00107 0.00001 70 4XX 0.00003 0.00004 -0.00017 -0.00013 -0.00882 71 4YY 0.00004 0.00024 -0.00006 -0.00001 -0.00895 72 4ZZ 0.00004 0.00001 -0.00012 -0.00008 -0.00882 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-0.022300 0.505069 0.003542 -0.003285 5 C -0.039802 -0.002215 -0.005800 0.003542 4.733967 -0.035583 6 C -0.043573 -0.002720 0.003708 -0.003285 -0.035583 4.920450 7 C -0.046604 0.003875 -0.003003 -0.003244 -0.033168 -0.042112 8 H -0.004800 0.003715 -0.000241 -0.000042 0.402649 -0.000495 9 H 0.004341 -0.000023 0.000337 -0.000158 0.386352 0.000316 10 H -0.002434 -0.000519 0.000006 0.003094 0.002799 0.391296 11 H 0.003940 0.000043 -0.000182 -0.000009 -0.003342 0.389134 12 H -0.003424 0.003260 0.000017 -0.000321 -0.002561 0.389737 13 H 0.003936 -0.000202 0.000014 0.000049 -0.002093 -0.003159 14 H -0.003366 0.000019 -0.000308 0.003397 0.003678 -0.002645 15 H -0.002800 0.000042 0.003210 -0.000538 -0.003738 0.004100 16 N 0.234236 -0.030278 -0.028628 -0.029291 0.165880 0.232364 17 O -0.004480 -0.000239 0.011022 0.000073 0.274759 0.002112 18 H 0.000025 0.000003 -0.000289 -0.000005 -0.025485 -0.000082 7 8 9 10 11 12 1 C -0.046604 -0.004800 0.004341 -0.002434 0.003940 -0.003424 2 H 0.003875 0.003715 -0.000023 -0.000519 0.000043 0.003260 3 H -0.003003 -0.000241 0.000337 0.000006 -0.000182 0.000017 4 H -0.003244 -0.000042 -0.000158 0.003094 -0.000009 -0.000321 5 C -0.033168 0.402649 0.386352 0.002799 -0.003342 -0.002561 6 C -0.042112 -0.000495 0.000316 0.391296 0.389134 0.389737 7 C 4.942800 0.004591 -0.005391 -0.003453 -0.003091 0.004072 8 H 0.004591 0.530527 -0.033449 -0.000247 -0.000399 0.004623 9 H -0.005391 -0.033449 0.556291 -0.000068 0.003946 -0.000731 10 H -0.003453 -0.000247 -0.000068 0.496935 -0.023207 -0.023140 11 H -0.003091 -0.000399 0.003946 -0.023207 0.506258 -0.023638 12 H 0.004072 0.004623 -0.000731 -0.023140 -0.023638 0.501415 13 H 0.387541 -0.000034 0.003612 -0.000344 0.003266 0.000004 14 H 0.392163 -0.000144 -0.000040 0.002950 -0.000387 0.000010 15 H 0.386621 0.000225 0.000186 -0.000054 0.000036 -0.000187 16 N 0.225072 -0.048965 -0.039506 -0.027540 -0.029725 -0.029918 17 O -0.000104 -0.037689 -0.025107 -0.000081 0.000026 0.000045 18 H 0.001971 0.005452 -0.011227 0.000003 -0.000013 0.000004 13 14 15 16 17 18 1 C 0.003936 -0.003366 -0.002800 0.234236 -0.004480 0.000025 2 H -0.000202 0.000019 0.000042 -0.030278 -0.000239 0.000003 3 H 0.000014 -0.000308 0.003210 -0.028628 0.011022 -0.000289 4 H 0.000049 0.003397 -0.000538 -0.029291 0.000073 -0.000005 5 C -0.002093 0.003678 -0.003738 0.165880 0.274759 -0.025485 6 C -0.003159 -0.002645 0.004100 0.232364 0.002112 -0.000082 7 C 0.387541 0.392163 0.386621 0.225072 -0.000104 0.001971 8 H -0.000034 -0.000144 0.000225 -0.048965 -0.037689 0.005452 9 H 0.003612 -0.000040 0.000186 -0.039506 -0.025107 -0.011227 10 H -0.000344 0.002950 -0.000054 -0.027540 -0.000081 0.000003 11 H 0.003266 -0.000387 0.000036 -0.029725 0.000026 -0.000013 12 H 0.000004 0.000010 -0.000187 -0.029918 0.000045 0.000004 13 H 0.514753 -0.023185 -0.023884 -0.030478 -0.000481 -0.000044 14 H -0.023185 0.493675 -0.021882 -0.028513 0.000204 -0.000018 15 H -0.023884 -0.021882 0.498316 -0.032513 0.010597 0.000200 16 N -0.030478 -0.028513 -0.032513 6.962902 -0.062562 0.000483 17 O -0.000481 0.000204 0.010597 -0.062562 8.022578 0.297588 18 H -0.000044 -0.000018 0.000200 0.000483 0.297588 0.377024 Mulliken charges: 1 1 C -0.202777 2 H 0.175555 3 H 0.200866 4 H 0.176863 5 C 0.180159 6 C -0.199562 7 C -0.208537 8 H 0.174721 9 H 0.160320 10 H 0.184004 11 H 0.177344 12 H 0.180732 13 H 0.170730 14 H 0.184391 15 H 0.182061 16 N -0.403019 17 O -0.488261 18 H 0.354410 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.350507 5 C 0.515200 6 C 0.342519 7 C 0.328645 16 N -0.403019 17 O -0.133851 APT charges: 1 1 C 0.172427 2 H 0.047180 3 H 0.076052 4 H 0.048832 5 C 0.702371 6 C 0.181508 7 C 0.165976 8 H 0.009843 9 H -0.001572 10 H 0.053744 11 H 0.046039 12 H 0.050268 13 H 0.040975 14 H 0.055072 15 H 0.061138 16 N -0.445029 17 O -0.576534 18 H 0.311711 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.344491 5 C 0.710641 6 C 0.331558 7 C 0.323162 16 N -0.445029 17 O -0.264823 Electronic spatial extent (au): = 978.6396 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.1729 Y= -0.9664 Z= -0.3802 Tot= 5.2762 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.7770 YY= -30.1678 ZZ= -29.1547 XY= 0.7762 XZ= -3.7941 YZ= 2.1172 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.2562 YY= -2.1346 ZZ= -1.1215 XY= 0.7762 XZ= -3.7941 YZ= 2.1172 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 118.4869 YYY= 9.1626 ZZZ= 28.9599 XYY= 42.3585 XXY= 2.5706 XXZ= 20.5067 XZZ= 52.9495 YZZ= -3.6909 YYZ= 11.0026 XYZ= -0.7228 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -508.0380 YYYY= -179.7866 ZZZZ= -322.0147 XXXY= -12.5785 XXXZ= -61.5136 YYYX= -16.8944 YYYZ= -1.5198 ZZZX= -72.0378 ZZZY= 23.3878 XXYY= -121.8900 XXZZ= -174.3893 YYZZ= -85.5911 XXYZ= -1.0445 YYXZ= -15.7005 ZZXY= 2.7888 N-N= 2.849048668876D+02 E-N=-1.231895757879D+03 KE= 2.866401825709D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.351295 29.027823 2 O -14.637524 21.960084 3 O -10.470740 15.888911 4 O -10.412725 15.883936 5 O -10.410942 15.883879 6 O -10.404203 15.883933 7 O -1.244051 2.354085 8 O -1.175406 1.984380 9 O -0.924912 1.422262 10 O -0.919501 1.421130 11 O -0.903890 1.626830 12 O -0.803288 1.580117 13 O -0.734589 1.536231 14 O -0.708029 1.244269 15 O -0.697220 1.266489 16 O -0.669458 1.337237 17 O -0.635633 1.333492 18 O -0.603444 1.141947 19 O -0.594831 1.252874 20 O -0.583686 1.358570 21 O -0.577593 1.185319 22 O -0.574778 1.227054 23 O -0.572419 1.231023 24 O -0.529298 2.014031 25 O -0.487633 2.274187 26 V -0.124596 1.110285 27 V -0.097235 1.335570 28 V -0.068003 1.404466 29 V -0.064433 1.357128 30 V -0.061566 1.746730 31 V -0.050459 1.450203 32 V -0.028775 1.349842 33 V -0.025041 1.388938 34 V -0.018774 1.512166 35 V -0.011988 1.090558 36 V 0.000234 1.312566 37 V 0.006053 1.111335 38 V 0.010623 1.309118 39 V 0.023055 1.305633 40 V 0.037364 1.155004 41 V 0.046707 1.134295 42 V 0.074858 1.979314 43 V 0.290485 1.712194 44 V 0.296782 1.832733 45 V 0.300729 1.836850 46 V 0.313360 1.716520 47 V 0.332282 2.453603 48 V 0.372708 2.480470 49 V 0.421996 1.880017 50 V 0.430419 1.803964 51 V 0.464829 1.872696 52 V 0.538014 2.609117 53 V 0.547973 2.597529 54 V 0.562626 2.770775 55 V 0.584337 2.219417 56 V 0.596203 2.353939 57 V 0.623998 2.256059 58 V 0.644501 2.400488 59 V 0.664569 2.330881 60 V 0.667803 2.386838 61 V 0.683953 2.185335 62 V 0.694516 2.308970 63 V 0.708249 2.312420 64 V 0.722076 2.207957 65 V 0.731613 2.517945 66 V 0.740135 2.493121 67 V 0.742181 2.439562 68 V 0.756606 2.544526 69 V 0.775131 2.530881 70 V 0.780948 2.531540 71 V 0.833745 2.829717 72 V 0.899233 3.144270 73 V 0.990830 2.653979 74 V 1.038151 2.401632 75 V 1.060769 2.419577 76 V 1.192531 2.555455 77 V 1.260240 2.474253 78 V 1.268310 2.488000 79 V 1.278077 2.571009 80 V 1.306370 2.569957 81 V 1.314735 2.586102 82 V 1.429374 2.723869 83 V 1.432008 2.726808 84 V 1.551774 3.181554 85 V 1.602227 3.023065 86 V 1.607976 3.089870 87 V 1.629612 3.177543 88 V 1.637268 3.129837 89 V 1.649765 3.208370 90 V 1.656246 2.979206 91 V 1.689718 3.239014 92 V 1.699184 3.457209 93 V 1.723285 3.259757 94 V 1.824017 2.908470 95 V 1.825238 3.008442 96 V 1.836821 2.911538 97 V 1.857745 3.312250 98 V 1.863283 3.238966 99 V 1.878739 3.248418 100 V 1.892857 3.426828 101 V 1.908251 3.285657 102 V 1.912869 3.223064 103 V 1.917185 3.301448 104 V 1.931471 3.177009 105 V 1.934998 3.317942 106 V 2.053220 3.507265 107 V 2.111076 3.442005 108 V 2.119339 3.458748 109 V 2.143721 3.477119 110 V 2.204349 3.393043 111 V 2.224204 3.407272 112 V 2.231152 3.433766 113 V 2.271035 3.528724 114 V 2.399129 3.662633 115 V 2.406600 3.749743 116 V 2.417572 3.647306 117 V 2.448426 3.593915 118 V 2.451085 3.622845 119 V 2.461286 3.715177 120 V 2.476836 3.640632 121 V 2.489362 3.754574 122 V 2.505350 3.879130 123 V 2.530017 3.877358 124 V 2.637032 4.286808 125 V 2.669090 3.798188 126 V 2.684657 3.958053 127 V 2.702020 3.959897 128 V 2.734541 4.104706 129 V 2.744383 4.158771 130 V 2.747830 4.175944 131 V 2.768356 4.278063 132 V 2.818446 4.288181 133 V 2.976230 4.922302 134 V 3.039664 4.970668 135 V 3.049558 4.958348 136 V 3.068325 5.016104 137 V 3.210182 5.058764 138 V 3.221877 5.097722 139 V 3.223538 5.207313 140 V 3.238835 5.190619 141 V 3.255869 5.142540 142 V 3.282836 5.637401 143 V 3.311228 5.197502 144 V 3.333482 5.346837 145 V 3.797535 9.892347 146 V 3.987801 10.414416 147 V 4.311978 10.166151 148 V 4.334701 10.116053 149 V 4.340135 10.137362 150 V 4.347374 10.183571 Total kinetic energy from orbitals= 2.866401825709D+02 Exact polarizability: 50.252 -0.444 50.090 -0.812 1.252 53.728 Approx polarizability: 68.523 -0.668 67.932 -0.182 1.867 71.921 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Title Card Required Storage needed: 68640 in NPA, 90789 in NBO (1703934200 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99946 -10.28105 2 C 1 S Val( 2S) 1.11563 -0.46697 3 C 1 S Ryd( 3S) 0.00133 1.11952 4 C 1 S Ryd( 4S) 0.00002 4.14322 5 C 1 px Val( 2p) 0.77986 -0.25346 6 C 1 px Ryd( 3p) 0.00342 0.40799 7 C 1 py Val( 2p) 1.28730 -0.29255 8 C 1 py Ryd( 3p) 0.00321 0.53393 9 C 1 pz Val( 2p) 1.29414 -0.29210 10 C 1 pz Ryd( 3p) 0.00332 0.53657 11 C 1 dxy Ryd( 3d) 0.00038 2.00904 12 C 1 dxz Ryd( 3d) 0.00037 2.01467 13 C 1 dyz Ryd( 3d) 0.00069 2.20084 14 C 1 dx2y2 Ryd( 3d) 0.00135 2.15580 15 C 1 dz2 Ryd( 3d) 0.00092 2.19357 16 H 2 S Val( 1S) 0.73334 -0.08689 17 H 2 S Ryd( 2S) 0.00051 0.48621 18 H 2 px Ryd( 2p) 0.00012 2.18301 19 H 2 py Ryd( 2p) 0.00032 2.76439 20 H 2 pz Ryd( 2p) 0.00006 2.18229 21 H 3 S Val( 1S) 0.71597 -0.06909 22 H 3 S Ryd( 2S) 0.00104 0.50178 23 H 3 px Ryd( 2p) 0.00011 2.18953 24 H 3 py Ryd( 2p) 0.00010 2.30552 25 H 3 pz Ryd( 2p) 0.00031 2.66888 26 H 4 S Val( 1S) 0.73254 -0.08632 27 H 4 S Ryd( 2S) 0.00050 0.48129 28 H 4 px Ryd( 2p) 0.00012 2.18390 29 H 4 py Ryd( 2p) 0.00014 2.35690 30 H 4 pz Ryd( 2p) 0.00024 2.58595 31 C 5 S Cor( 1S) 1.99939 -10.36052 32 C 5 S Val( 2S) 1.01815 -0.45914 33 C 5 S Ryd( 3S) 0.00457 1.04921 34 C 5 S Ryd( 4S) 0.00008 4.14403 35 C 5 px Val( 2p) 1.15544 -0.29671 36 C 5 px Ryd( 3p) 0.00507 0.59805 37 C 5 py Val( 2p) 1.03625 -0.29346 38 C 5 py Ryd( 3p) 0.00291 0.50418 39 C 5 pz Val( 2p) 0.67536 -0.25988 40 C 5 pz Ryd( 3p) 0.00622 0.44665 41 C 5 dxy Ryd( 3d) 0.00090 2.00593 42 C 5 dxz Ryd( 3d) 0.00150 1.96347 43 C 5 dyz Ryd( 3d) 0.00200 2.00476 44 C 5 dx2y2 Ryd( 3d) 0.00131 2.24957 45 C 5 dz2 Ryd( 3d) 0.00240 2.11641 46 C 6 S Cor( 1S) 1.99946 -10.28951 47 C 6 S Val( 2S) 1.11158 -0.47377 48 C 6 S Ryd( 3S) 0.00117 1.11091 49 C 6 S Ryd( 4S) 0.00002 4.13711 50 C 6 px Val( 2p) 1.22831 -0.29570 51 C 6 px Ryd( 3p) 0.00304 0.51081 52 C 6 py Val( 2p) 1.17274 -0.29166 53 C 6 py Ryd( 3p) 0.00312 0.49499 54 C 6 pz Val( 2p) 0.96591 -0.27557 55 C 6 pz Ryd( 3p) 0.00305 0.44533 56 C 6 dxy Ryd( 3d) 0.00047 2.00250 57 C 6 dxz Ryd( 3d) 0.00056 1.98814 58 C 6 dyz Ryd( 3d) 0.00092 2.08111 59 C 6 dx2y2 Ryd( 3d) 0.00091 2.30503 60 C 6 dz2 Ryd( 3d) 0.00088 2.16354 61 C 7 S Cor( 1S) 1.99946 -10.28745 62 C 7 S Val( 2S) 1.11197 -0.47223 63 C 7 S Ryd( 3S) 0.00128 1.10862 64 C 7 S Ryd( 4S) 0.00002 4.13895 65 C 7 px Val( 2p) 1.22633 -0.29414 66 C 7 px Ryd( 3p) 0.00309 0.51469 67 C 7 py Val( 2p) 0.84950 -0.26494 68 C 7 py Ryd( 3p) 0.00352 0.41197 69 C 7 pz Val( 2p) 1.29138 -0.30008 70 C 7 pz Ryd( 3p) 0.00353 0.52154 71 C 7 dxy Ryd( 3d) 0.00059 1.95746 72 C 7 dxz Ryd( 3d) 0.00042 2.03423 73 C 7 dyz Ryd( 3d) 0.00065 2.17275 74 C 7 dx2y2 Ryd( 3d) 0.00116 2.20280 75 C 7 dz2 Ryd( 3d) 0.00091 2.17604 76 H 8 S Val( 1S) 0.74921 -0.09726 77 H 8 S Ryd( 2S) 0.00119 0.46587 78 H 8 px Ryd( 2p) 0.00012 2.31156 79 H 8 py Ryd( 2p) 0.00042 2.74613 80 H 8 pz Ryd( 2p) 0.00004 2.16123 81 H 9 S Val( 1S) 0.76102 -0.11532 82 H 9 S Ryd( 2S) 0.00098 0.45766 83 H 9 px Ryd( 2p) 0.00046 2.81128 84 H 9 py Ryd( 2p) 0.00006 2.20438 85 H 9 pz Ryd( 2p) 0.00006 2.16044 86 H 10 S Val( 1S) 0.72510 -0.08819 87 H 10 S Ryd( 2S) 0.00055 0.47395 88 H 10 px Ryd( 2p) 0.00008 2.24172 89 H 10 py Ryd( 2p) 0.00010 2.28318 90 H 10 pz Ryd( 2p) 0.00032 2.59385 91 H 11 S Val( 1S) 0.73252 -0.09409 92 H 11 S Ryd( 2S) 0.00058 0.47720 93 H 11 px Ryd( 2p) 0.00039 2.83213 94 H 11 py Ryd( 2p) 0.00006 2.15096 95 H 11 pz Ryd( 2p) 0.00006 2.12434 96 H 12 S Val( 1S) 0.73009 -0.09189 97 H 12 S Ryd( 2S) 0.00058 0.47974 98 H 12 px Ryd( 2p) 0.00008 2.22471 99 H 12 py Ryd( 2p) 0.00037 2.76464 100 H 12 pz Ryd( 2p) 0.00006 2.11964 101 H 13 S Val( 1S) 0.73692 -0.09745 102 H 13 S Ryd( 2S) 0.00053 0.47595 103 H 13 px Ryd( 2p) 0.00039 2.83021 104 H 13 py Ryd( 2p) 0.00006 2.10080 105 H 13 pz Ryd( 2p) 0.00006 2.16760 106 H 14 S Val( 1S) 0.72689 -0.08818 107 H 14 S Ryd( 2S) 0.00050 0.47608 108 H 14 px Ryd( 2p) 0.00008 2.23474 109 H 14 py Ryd( 2p) 0.00016 2.26528 110 H 14 pz Ryd( 2p) 0.00026 2.61674 111 H 15 S Val( 1S) 0.72712 -0.08705 112 H 15 S Ryd( 2S) 0.00139 0.48944 113 H 15 px Ryd( 2p) 0.00009 2.24161 114 H 15 py Ryd( 2p) 0.00016 2.26678 115 H 15 pz Ryd( 2p) 0.00026 2.61415 116 N 16 S Cor( 1S) 1.99949 -14.46977 117 N 16 S Val( 2S) 1.27221 -0.81622 118 N 16 S Ryd( 3S) 0.00100 1.51660 119 N 16 S Ryd( 4S) 0.00003 3.90280 120 N 16 px Val( 2p) 1.34872 -0.48976 121 N 16 px Ryd( 3p) 0.00048 0.80326 122 N 16 py Val( 2p) 1.34394 -0.48999 123 N 16 py Ryd( 3p) 0.00072 0.80128 124 N 16 pz Val( 2p) 1.35012 -0.49118 125 N 16 pz Ryd( 3p) 0.00050 0.78767 126 N 16 dxy Ryd( 3d) 0.00082 1.86441 127 N 16 dxz Ryd( 3d) 0.00084 1.85408 128 N 16 dyz Ryd( 3d) 0.00093 2.00197 129 N 16 dx2y2 Ryd( 3d) 0.00100 2.11705 130 N 16 dz2 Ryd( 3d) 0.00083 2.03617 131 O 17 S Cor( 1S) 1.99981 -19.16048 132 O 17 S Val( 2S) 1.66984 -1.07334 133 O 17 S Ryd( 3S) 0.00102 1.32592 134 O 17 S Ryd( 4S) 0.00002 3.52348 135 O 17 px Val( 2p) 1.73883 -0.49300 136 O 17 px Ryd( 3p) 0.00147 0.97034 137 O 17 py Val( 2p) 1.73285 -0.48052 138 O 17 py Ryd( 3p) 0.00180 0.91702 139 O 17 pz Val( 2p) 1.57168 -0.48158 140 O 17 pz Ryd( 3p) 0.00198 0.91620 141 O 17 dxy Ryd( 3d) 0.00162 2.13061 142 O 17 dxz Ryd( 3d) 0.00148 2.14364 143 O 17 dyz Ryd( 3d) 0.00068 2.20227 144 O 17 dx2y2 Ryd( 3d) 0.00131 1.89055 145 O 17 dz2 Ryd( 3d) 0.00104 2.06171 146 H 18 S Val( 1S) 0.47552 -0.01572 147 H 18 S Ryd( 2S) 0.00097 0.45394 148 H 18 px Ryd( 2p) 0.00098 2.57696 149 H 18 py Ryd( 2p) 0.00095 2.34765 150 H 18 pz Ryd( 2p) 0.00085 2.31514 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.49140 1.99946 4.47693 0.01501 6.49140 H 2 0.26565 0.00000 0.73334 0.00101 0.73435 H 3 0.28246 0.00000 0.71597 0.00156 0.71754 H 4 0.26646 0.00000 0.73254 0.00100 0.73354 C 5 0.08846 1.99939 3.88520 0.02695 5.91154 C 6 -0.49214 1.99946 4.47854 0.01414 6.49214 C 7 -0.49382 1.99946 4.47918 0.01518 6.49382 H 8 0.24903 0.00000 0.74921 0.00177 0.75097 H 9 0.23742 0.00000 0.76102 0.00156 0.76258 H 10 0.27385 0.00000 0.72510 0.00105 0.72615 H 11 0.26639 0.00000 0.73252 0.00109 0.73361 H 12 0.26882 0.00000 0.73009 0.00108 0.73118 H 13 0.26205 0.00000 0.73692 0.00104 0.73795 H 14 0.27212 0.00000 0.72689 0.00099 0.72788 H 15 0.27098 0.00000 0.72712 0.00190 0.72902 N 16 -0.32162 1.99949 5.31499 0.00714 7.32162 O 17 -0.72545 1.99981 6.71321 0.01243 8.72545 H 18 0.52073 0.00000 0.47552 0.00375 0.47927 ======================================================================= * Total * 1.00000 11.99708 37.89428 0.10864 50.00000 Natural Population -------------------------------------------------------- Core 11.99708 ( 99.9756% of 12) Valence 37.89428 ( 99.7218% of 38) Natural Minimal Basis 49.89136 ( 99.7827% of 50) Natural Rydberg Basis 0.10864 ( 0.2173% of 50) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.12)2p( 3.36)3p( 0.01) H 2 1S( 0.73) H 3 1S( 0.72) H 4 1S( 0.73) C 5 [core]2S( 1.02)2p( 2.87)3p( 0.01)3d( 0.01) C 6 [core]2S( 1.11)2p( 3.37)3p( 0.01) C 7 [core]2S( 1.11)2p( 3.37)3p( 0.01) H 8 1S( 0.75) H 9 1S( 0.76) H 10 1S( 0.73) H 11 1S( 0.73) H 12 1S( 0.73) H 13 1S( 0.74) H 14 1S( 0.73) H 15 1S( 0.73) N 16 [core]2S( 1.27)2p( 4.04) O 17 [core]2S( 1.67)2p( 5.04)3p( 0.01)3d( 0.01) H 18 1S( 0.48) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 49.69153 0.30847 6 17 0 2 0 0 0.05 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99706 ( 99.976% of 12) Valence Lewis 37.69447 ( 99.196% of 38) ================== ============================ Total Lewis 49.69153 ( 99.383% of 50) ----------------------------------------------------- Valence non-Lewis 0.24573 ( 0.491% of 50) Rydberg non-Lewis 0.06274 ( 0.125% of 50) ================== ============================ Total non-Lewis 0.30847 ( 0.617% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99083) BD ( 1) C 1 - H 2 ( 63.30%) 0.7956* C 1 s( 26.22%)p 2.81( 73.73%)d 0.00( 0.05%) 0.0000 0.5120 0.0033 -0.0004 -0.2593 -0.0233 0.8164 -0.0140 0.0529 -0.0008 -0.0079 -0.0007 0.0026 -0.0185 -0.0110 ( 36.70%) 0.6058* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0112 -0.0200 -0.0010 2. (1.99057) BD ( 1) C 1 - H 3 ( 64.22%) 0.8014* C 1 s( 26.91%)p 2.71( 73.05%)d 0.00( 0.05%) 0.0000 0.5187 0.0037 -0.0003 -0.2557 -0.0203 -0.3594 0.0075 -0.7316 0.0127 0.0034 0.0068 0.0145 -0.0033 0.0148 ( 35.78%) 0.5982* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0017 0.0096 0.0083 0.0194 3. (1.99048) BD ( 1) C 1 - H 4 ( 63.32%) 0.7958* C 1 s( 26.47%)p 2.78( 73.48%)d 0.00( 0.05%) 0.0000 0.5145 0.0026 -0.0004 -0.2641 -0.0222 -0.4509 0.0075 0.6790 -0.0118 0.0043 -0.0068 -0.0172 -0.0051 0.0116 ( 36.68%) 0.6056* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0111 0.0111 -0.0167 4. (1.98442) BD ( 1) C 1 - N 16 ( 33.59%) 0.5796* C 1 s( 20.43%)p 3.89( 79.40%)d 0.01( 0.16%) -0.0003 -0.4514 0.0237 -0.0025 -0.8903 -0.0377 -0.0009 0.0009 -0.0068 -0.0019 -0.0001 -0.0007 0.0002 -0.0351 0.0202 ( 66.41%) 0.8149* N 16 s( 25.41%)p 2.93( 74.56%)d 0.00( 0.03%) 0.0000 -0.5041 0.0022 -0.0001 0.8635 0.0007 -0.0028 0.0002 0.0033 -0.0007 -0.0001 0.0006 -0.0001 -0.0152 0.0087 5. (1.98441) BD ( 1) C 5 - H 8 ( 62.92%) 0.7932* C 5 s( 27.90%)p 2.58( 72.03%)d 0.00( 0.06%) -0.0002 0.5281 0.0120 0.0000 -0.3342 0.0213 0.7784 -0.0092 0.0367 -0.0287 -0.0161 -0.0023 0.0046 -0.0122 -0.0140 ( 37.08%) 0.6089* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0046 0.0075 -0.0221 0.0015 6. (1.99024) BD ( 1) C 5 - H 9 ( 62.33%) 0.7895* C 5 s( 28.24%)p 2.54( 71.69%)d 0.00( 0.06%) 0.0000 0.5312 0.0173 -0.0002 0.8455 -0.0146 0.0009 0.0220 0.0337 -0.0160 -0.0024 0.0047 0.0000 0.0209 -0.0133 ( 37.67%) 0.6137* H 9 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0034 -0.0233 -0.0032 -0.0003 7. (1.98195) BD ( 1) C 5 - N 16 ( 32.72%) 0.5720* C 5 s( 20.28%)p 3.92( 79.55%)d 0.01( 0.18%) 0.0003 0.4501 -0.0135 -0.0006 -0.3085 -0.0026 -0.4689 -0.0089 0.6928 0.0203 0.0108 -0.0194 -0.0304 -0.0044 0.0184 ( 67.28%) 0.8202* N 16 s( 23.48%)p 3.26( 76.49%)d 0.00( 0.03%) 0.0000 0.4845 0.0026 0.0002 0.2868 -0.0023 0.4084 -0.0022 -0.7182 0.0030 0.0047 -0.0086 -0.0117 -0.0016 0.0087 8. (1.99697) BD ( 1) C 5 - O 17 ( 33.90%) 0.5822* C 5 s( 23.71%)p 3.21( 76.04%)d 0.01( 0.24%) 0.0000 0.4843 -0.0506 0.0000 -0.2749 -0.0191 -0.4131 -0.0077 -0.7151 -0.0498 0.0128 0.0216 0.0353 -0.0056 0.0230 ( 66.10%) 0.8130* O 17 s( 32.28%)p 2.10( 67.64%)d 0.00( 0.08%) 0.0000 0.5681 -0.0061 -0.0029 0.3064 -0.0019 0.3548 0.0068 0.6757 0.0053 0.0058 0.0208 0.0113 0.0090 0.0110 9. (1.99029) BD ( 1) C 6 - H 10 ( 63.69%) 0.7981* C 6 s( 26.45%)p 2.78( 73.50%)d 0.00( 0.05%) 0.0000 0.5143 0.0028 -0.0004 -0.3095 0.0143 -0.3986 0.0199 0.6926 0.0075 0.0079 -0.0118 -0.0155 -0.0021 0.0075 ( 36.31%) 0.6025* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0007 0.0063 0.0078 -0.0207 10. (1.99084) BD ( 1) C 6 - H 11 ( 63.35%) 0.7959* C 6 s( 26.27%)p 2.80( 73.67%)d 0.00( 0.05%) 0.0000 0.5126 0.0036 -0.0004 0.8573 -0.0055 -0.0300 0.0128 -0.0152 0.0227 -0.0033 -0.0040 -0.0002 0.0193 -0.0113 ( 36.65%) 0.6054* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0007 -0.0227 -0.0013 -0.0037 11. (1.99060) BD ( 1) C 6 - H 12 ( 63.47%) 0.7967* C 6 s( 26.31%)p 2.80( 73.64%)d 0.00( 0.05%) 0.0000 0.5129 0.0036 -0.0004 -0.2794 0.0132 0.8099 -0.0015 -0.0399 0.0231 -0.0134 0.0014 -0.0050 -0.0141 -0.0109 ( 36.53%) 0.6044* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0008 0.0057 -0.0221 -0.0030 12. (1.98455) BD ( 1) C 6 - N 16 ( 34.07%) 0.5837* C 6 s( 20.99%)p 3.76( 78.85%)d 0.01( 0.16%) 0.0003 0.4576 -0.0232 0.0025 -0.2997 -0.0140 -0.4269 -0.0193 -0.7176 -0.0287 0.0116 0.0188 0.0269 -0.0042 0.0196 ( 65.93%) 0.8120* N 16 s( 25.64%)p 2.90( 74.33%)d 0.00( 0.03%) 0.0000 0.5063 -0.0026 0.0000 0.2942 -0.0003 0.4159 -0.0003 0.6955 0.0027 0.0052 0.0089 0.0120 -0.0018 0.0091 13. (1.99112) BD ( 1) C 7 - H 13 ( 63.13%) 0.7945* C 7 s( 26.14%)p 2.82( 73.80%)d 0.00( 0.05%) 0.0000 0.5113 0.0036 -0.0005 0.8583 -0.0054 0.0242 -0.0264 -0.0052 0.0018 0.0051 -0.0002 -0.0001 0.0196 -0.0111 ( 36.87%) 0.6072* H 13 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0226 0.0038 -0.0005 14. (1.99046) BD ( 1) C 7 - H 14 ( 63.61%) 0.7976* C 7 s( 26.49%)p 2.77( 73.46%)d 0.00( 0.05%) 0.0000 0.5147 0.0029 -0.0004 -0.2918 0.0141 -0.3832 -0.0173 0.7085 -0.0134 0.0057 -0.0124 -0.0121 0.0005 0.0133 ( 36.39%) 0.6032* H 14 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0007 0.0058 0.0136 -0.0174 15. (1.99098) BD ( 1) C 7 - H 15 ( 63.67%) 0.7979* C 7 s( 26.59%)p 2.76( 73.36%)d 0.00( 0.05%) 0.0000 0.5156 0.0034 -0.0004 -0.3011 0.0123 -0.3811 -0.0176 -0.7050 0.0129 0.0059 0.0128 0.0119 0.0008 0.0130 ( 36.33%) 0.6027* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0020 0.0071 0.0129 0.0175 16. (1.98524) BD ( 1) C 7 - N 16 ( 34.06%) 0.5836* C 7 s( 20.81%)p 3.80( 79.03%)d 0.01( 0.16%) -0.0003 -0.4556 0.0237 -0.0025 0.2934 0.0129 -0.8383 -0.0356 -0.0035 -0.0010 0.0216 0.0002 0.0000 0.0273 0.0200 ( 65.94%) 0.8120* N 16 s( 25.47%)p 2.92( 74.50%)d 0.00( 0.03%) 0.0000 -0.5047 0.0036 -0.0001 -0.2919 -0.0006 0.8122 0.0019 0.0050 -0.0004 0.0099 -0.0004 0.0005 0.0120 0.0089 17. (1.98889) BD ( 1) O 17 - H 18 ( 76.26%) 0.8733* O 17 s( 22.10%)p 3.52( 77.83%)d 0.00( 0.07%) -0.0002 0.4698 -0.0156 0.0014 0.6064 -0.0033 -0.4888 -0.0176 -0.4128 -0.0289 -0.0177 -0.0032 0.0032 0.0147 -0.0138 ( 23.74%) 0.4872* H 18 s( 99.77%)p 0.00( 0.23%) 0.9989 -0.0032 -0.0312 0.0251 0.0261 18. (1.99946) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99939) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99946) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99946) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99949) CR ( 1) N 16 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99981) CR ( 1) O 17 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.97912) LP ( 1) O 17 s( 45.49%)p 1.20( 54.43%)d 0.00( 0.07%) 0.0000 0.6744 0.0111 0.0009 -0.6644 0.0085 0.0843 -0.0042 -0.3093 -0.0033 0.0037 -0.0175 0.0075 -0.0170 0.0087 25. (1.90252) LP ( 2) O 17 s( 0.13%)p99.99( 99.75%)d 0.88( 0.12%) 0.0001 0.0360 0.0072 -0.0006 -0.3083 0.0043 -0.7915 0.0101 0.5251 -0.0083 -0.0234 0.0108 -0.0132 -0.0111 0.0147 26. (0.00335) RY*( 1) C 1 s( 0.32%)p99.99( 92.26%)d23.57( 7.43%) 0.0000 -0.0024 0.0560 -0.0037 0.0056 -0.1194 -0.0114 -0.5019 0.0169 0.8099 -0.1462 0.2184 0.0668 -0.0198 -0.0194 27. (0.00310) RY*( 2) C 1 s( 0.01%)p99.99( 90.86%)d99.99( 9.13%) 0.0000 -0.0007 0.0118 0.0010 0.0007 -0.0099 0.0179 0.8099 0.0123 0.5021 0.2464 0.1525 0.0408 0.0351 0.0664 28. (0.00162) RY*( 3) C 1 s( 52.43%)p 0.87( 45.67%)d 0.04( 1.90%) 0.0000 -0.0073 0.7240 -0.0001 0.0464 -0.6662 0.0005 0.0421 -0.0028 -0.0948 0.0325 -0.0660 -0.0260 0.1079 -0.0354 29. (0.00031) RY*( 4) C 1 s( 42.40%)p 1.17( 49.71%)d 0.19( 7.89%) 0.0000 0.0148 0.6266 0.1764 -0.0329 0.7038 -0.0005 -0.0204 0.0035 0.0161 -0.0213 0.0963 0.0487 0.2029 -0.1601 30. (0.00004) RY*( 5) C 1 s( 8.51%)p 0.38( 3.27%)d10.36( 88.22%) 31. (0.00002) RY*( 6) C 1 s( 0.67%)p 9.97( 6.64%)d99.99( 92.70%) 32. (0.00001) RY*( 7) C 1 s( 0.35%)p 1.47( 0.52%)d99.99( 99.12%) 33. (0.00002) RY*( 8) C 1 s( 0.31%)p26.75( 8.23%)d99.99( 91.47%) 34. (0.00001) RY*( 9) C 1 s( 2.55%)p 0.26( 0.67%)d37.99( 96.78%) 35. (0.00000) RY*(10) C 1 s( 92.43%)p 0.03( 2.52%)d 0.05( 5.05%) 36. (0.00051) RY*( 1) H 2 s( 99.85%)p 0.00( 0.15%) 0.0003 0.9992 -0.0277 0.0272 0.0002 37. (0.00006) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 38. (0.00005) RY*( 3) H 2 s( 0.01%)p 1.00( 99.99%) 39. (0.00000) RY*( 4) H 2 s( 0.20%)p99.99( 99.80%) 40. (0.00105) RY*( 1) H 3 s( 98.83%)p 0.01( 1.17%) -0.0019 0.9941 -0.0823 -0.0275 0.0648 41. (0.00007) RY*( 2) H 3 s( 1.14%)p87.08( 98.86%) 42. (0.00005) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 43. (0.00001) RY*( 4) H 3 s( 0.09%)p99.99( 99.91%) 44. (0.00050) RY*( 1) H 4 s( 99.87%)p 0.00( 0.13%) 0.0002 0.9994 -0.0163 -0.0122 0.0298 45. (0.00005) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 46. (0.00006) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 47. (0.00000) RY*( 4) H 4 s( 0.18%)p99.99( 99.82%) 48. (0.00541) RY*( 1) C 5 s( 2.23%)p33.54( 74.83%)d10.28( 22.94%) 0.0000 -0.0277 0.1312 0.0658 -0.0177 -0.4804 -0.0096 0.1833 0.0453 -0.6939 0.1398 0.0031 0.2314 -0.0523 -0.3919 49. (0.00513) RY*( 2) C 5 s( 31.44%)p 1.61( 50.62%)d 0.57( 17.94%) 0.0000 0.0113 0.5604 -0.0152 -0.0134 0.6879 -0.0483 0.1633 -0.0111 -0.0613 0.0648 0.1200 0.1691 -0.1550 -0.3290 50. (0.00280) RY*( 3) C 5 s( 5.81%)p14.25( 82.85%)d 1.95( 11.33%) 0.0000 0.0171 0.2374 -0.0383 -0.0373 -0.2780 0.0095 0.7594 -0.0165 0.4156 0.1132 0.0723 0.0933 0.2801 0.0903 51. (0.00163) RY*( 4) C 5 s( 12.75%)p 1.30( 16.60%)d 5.54( 70.65%) 0.0000 0.0062 0.3528 -0.0550 -0.0171 -0.1815 -0.0011 -0.3625 -0.0139 0.0336 0.2494 0.5516 -0.4298 0.3785 -0.1097 52. (0.00103) RY*( 5) C 5 s( 39.50%)p 0.12( 4.86%)d 1.41( 55.64%) 0.0000 0.0065 0.6235 0.0785 -0.0086 -0.1608 -0.0146 -0.1016 -0.0405 -0.1027 -0.1577 -0.5823 -0.3042 -0.0389 0.3137 53. (0.00064) RY*( 6) C 5 s( 0.91%)p46.90( 42.63%)d62.11( 56.46%) 0.0000 0.0228 0.0679 -0.0629 -0.0078 -0.2501 -0.0097 -0.2917 -0.0303 0.5269 0.0295 -0.3361 0.1459 -0.0731 -0.6512 54. (0.00011) RY*( 7) C 5 s( 35.51%)p 0.37( 13.22%)d 1.44( 51.27%) 0.0000 0.0053 0.2256 0.5515 0.0087 -0.2281 0.0035 -0.1913 0.0162 0.2079 -0.0481 0.3538 0.3839 -0.4134 0.2587 55. (0.00002) RY*( 8) C 5 s( 1.39%)p 6.80( 9.43%)d64.25( 89.18%) 56. (0.00001) RY*( 9) C 5 s( 0.72%)p 1.83( 1.31%)d99.99( 97.97%) 57. (0.00000) RY*(10) C 5 s( 69.61%)p 0.06( 4.32%)d 0.37( 26.07%) 58. (0.00303) RY*( 1) C 6 s( 0.04%)p99.99( 89.74%)d99.99( 10.22%) 0.0000 -0.0002 0.0192 0.0006 -0.0164 -0.7334 0.0130 0.5984 -0.0020 -0.0332 0.0775 0.1558 -0.1194 0.2391 0.0237 59. (0.00297) RY*( 2) C 6 s( 0.59%)p99.99( 89.70%)d16.45( 9.71%) 0.0000 0.0009 0.0768 0.0020 0.0102 0.5149 0.0115 0.6009 -0.0177 -0.5199 -0.0739 -0.0847 -0.0900 0.0039 0.2763 60. (0.00116) RY*( 3) C 6 s( 60.28%)p 0.63( 37.70%)d 0.03( 2.02%) 0.0000 -0.0063 0.7763 0.0071 -0.0157 0.1773 -0.0228 0.2279 -0.0325 0.5402 0.0553 0.0635 0.1033 -0.0259 0.0421 61. (0.00027) RY*( 4) C 6 s( 36.62%)p 1.64( 60.06%)d 0.09( 3.32%) 0.0000 0.0154 0.5715 0.1983 0.0122 -0.2744 0.0169 -0.3882 0.0271 -0.6111 0.0370 0.0734 0.1134 -0.0155 0.1156 62. (0.00003) RY*( 5) C 6 s( 0.89%)p10.29( 9.11%)d99.99( 90.01%) 63. (0.00002) RY*( 6) C 6 s( 0.87%)p 4.12( 3.59%)d99.99( 95.54%) 64. (0.00002) RY*( 7) C 6 s( 2.91%)p 0.48( 1.41%)d32.88( 95.68%) 65. (0.00001) RY*( 8) C 6 s( 0.57%)p 9.90( 5.63%)d99.99( 93.80%) 66. (0.00001) RY*( 9) C 6 s( 1.65%)p 0.49( 0.80%)d59.14( 97.55%) 67. (0.00000) RY*(10) C 6 s( 95.56%)p 0.03( 2.61%)d 0.02( 1.83%) 68. (0.00365) RY*( 1) C 7 s( 0.33%)p99.99( 92.97%)d20.28( 6.70%) 0.0000 -0.0032 0.0573 -0.0033 -0.0143 -0.4114 0.0054 -0.3132 0.0193 0.8135 -0.0852 -0.0131 0.2203 0.1050 -0.0073 69. (0.00305) RY*( 2) C 7 s( 0.01%)p99.99( 90.10%)d99.99( 9.89%) 0.0000 0.0003 0.0117 -0.0018 -0.0163 -0.7645 -0.0053 -0.2719 -0.0106 -0.4921 -0.1822 0.0088 -0.1616 0.1875 -0.0656 70. (0.00152) RY*( 3) C 7 s( 50.77%)p 0.93( 47.38%)d 0.04( 1.85%) 0.0000 -0.0069 0.7125 0.0046 -0.0146 0.2918 0.0453 -0.6127 -0.0032 -0.1048 -0.0154 -0.0009 -0.0813 -0.1072 -0.0103 71. (0.00035) RY*( 4) C 7 s( 43.47%)p 1.08( 46.99%)d 0.22( 9.54%) 0.0000 0.0139 0.6443 0.1391 0.0102 -0.2550 -0.0300 0.6346 0.0033 0.0333 -0.1559 -0.0049 0.1457 -0.1530 -0.1625 72. (0.00005) RY*( 5) C 7 s( 3.31%)p 2.50( 8.28%)d26.67( 88.40%) 73. (0.00002) RY*( 6) C 7 s( 0.69%)p 9.21( 6.40%)d99.99( 92.91%) 74. (0.00001) RY*( 7) C 7 s( 0.02%)p 4.62( 0.09%)d99.99( 99.89%) 75. (0.00002) RY*( 8) C 7 s( 16.27%)p 0.24( 3.88%)d 4.91( 79.85%) 76. (0.00000) RY*( 9) C 7 s( 84.86%)p 0.03( 2.20%)d 0.15( 12.94%) 77. (0.00001) RY*(10) C 7 s( 0.23%)p 9.06( 2.06%)d99.99( 97.71%) 78. (0.00124) RY*( 1) H 8 s( 97.63%)p 0.02( 2.37%) -0.0016 0.9881 -0.1170 0.0889 -0.0462 79. (0.00006) RY*( 2) H 8 s( 0.22%)p99.99( 99.78%) 80. (0.00003) RY*( 3) H 8 s( 1.48%)p66.77( 98.52%) 81. (0.00001) RY*( 4) H 8 s( 0.73%)p99.99( 99.27%) 82. (0.00100) RY*( 1) H 9 s( 98.27%)p 0.02( 1.73%) -0.0011 0.9913 0.1012 -0.0058 -0.0841 83. (0.00008) RY*( 2) H 9 s( 0.18%)p99.99( 99.82%) 84. (0.00004) RY*( 3) H 9 s( 1.12%)p88.03( 98.88%) 85. (0.00001) RY*( 4) H 9 s( 0.49%)p99.99( 99.51%) 86. (0.00055) RY*( 1) H 10 s( 99.73%)p 0.00( 0.27%) 0.0004 0.9986 -0.0248 -0.0294 0.0349 87. (0.00005) RY*( 2) H 10 s( 0.03%)p99.99( 99.97%) 88. (0.00005) RY*( 3) H 10 s( 0.04%)p99.99( 99.96%) 89. (0.00000) RY*( 4) H 10 s( 0.26%)p99.99( 99.74%) 90. (0.00058) RY*( 1) H 11 s( 99.79%)p 0.00( 0.21%) 0.0001 0.9989 0.0327 -0.0068 0.0314 91. (0.00006) RY*( 2) H 11 s( 0.01%)p99.99( 99.99%) 92. (0.00005) RY*( 3) H 11 s( 0.05%)p99.99( 99.95%) 93. (0.00000) RY*( 4) H 11 s( 0.20%)p99.99( 99.80%) 94. (0.00058) RY*( 1) H 12 s( 99.70%)p 0.00( 0.30%) 0.0001 0.9985 -0.0178 0.0285 0.0427 95. (0.00005) RY*( 2) H 12 s( 0.01%)p99.99( 99.99%) 96. (0.00005) RY*( 3) H 12 s( 0.12%)p99.99( 99.88%) 97. (0.00000) RY*( 4) H 12 s( 0.22%)p99.99( 99.78%) 98. (0.00053) RY*( 1) H 13 s( 99.85%)p 0.00( 0.15%) 0.0002 0.9993 0.0377 -0.0060 0.0025 99. (0.00006) RY*( 2) H 13 s( 0.00%)p 1.00(100.00%) 100. (0.00005) RY*( 3) H 13 s( 0.00%)p 1.00(100.00%) 101. (0.00001) RY*( 4) H 13 s( 0.20%)p99.99( 99.80%) 102. (0.00050) RY*( 1) H 14 s( 99.81%)p 0.00( 0.19%) 0.0003 0.9990 -0.0128 -0.0225 0.0351 103. (0.00006) RY*( 2) H 14 s( 0.00%)p 1.00(100.00%) 104. (0.00005) RY*( 3) H 14 s( 0.01%)p 1.00( 99.99%) 105. (0.00000) RY*( 4) H 14 s( 0.23%)p99.99( 99.77%) 106. (0.00141) RY*( 1) H 15 s( 99.12%)p 0.01( 0.88%) -0.0017 0.9956 0.0110 -0.0846 0.0394 107. (0.00005) RY*( 2) H 15 s( 0.03%)p99.99( 99.97%) 108. (0.00006) RY*( 3) H 15 s( 0.74%)p99.99( 99.26%) 109. (0.00000) RY*( 4) H 15 s( 0.16%)p99.99( 99.84%) 110. (0.00128) RY*( 1) N 16 s( 52.80%)p 0.85( 44.95%)d 0.04( 2.25%) 0.0000 0.0011 0.7247 -0.0536 -0.0019 -0.3893 -0.0042 -0.5127 0.0051 -0.1869 0.1091 -0.0718 -0.0189 -0.0189 0.0691 111. (0.00087) RY*( 2) N 16 s( 19.07%)p 3.21( 61.23%)d 1.03( 19.69%) 0.0000 0.0005 0.4314 0.0678 0.0012 -0.0990 -0.0009 0.5164 0.0071 0.5795 0.0785 -0.3898 -0.0646 -0.0262 -0.1843 112. (0.00068) RY*( 3) N 16 s( 5.71%)p 0.82( 4.68%)d15.69( 89.61%) 0.0000 0.0004 0.2372 0.0297 0.0031 0.0957 -0.0002 0.0787 0.0029 0.1773 -0.1789 0.6604 -0.6129 0.2287 0.0021 113. (0.00065) RY*( 4) N 16 s( 0.85%)p 0.51( 0.43%)d99.99( 98.72%) 0.0000 0.0003 0.0883 0.0263 0.0036 0.0347 0.0070 -0.0440 0.0026 -0.0328 -0.9059 -0.2797 0.0870 0.2623 0.1094 114. (0.00058) RY*( 5) N 16 s( 7.89%)p 0.76( 6.02%)d10.91( 86.08%) 0.0000 0.0014 0.2778 0.0422 0.0096 0.1751 -0.0006 0.1575 -0.0157 -0.0663 0.0542 0.3881 0.6854 0.3917 -0.2900 115. (0.00055) RY*( 6) N 16 s( 1.28%)p 4.22( 5.40%)d73.05( 93.33%) 0.0000 0.0005 0.1130 0.0027 -0.0129 -0.1437 0.0124 0.1733 -0.0068 -0.0539 -0.3376 0.3343 0.1847 -0.8082 -0.1425 116. (0.00042) RY*( 7) N 16 s( 3.07%)p 2.01( 6.18%)d29.52( 90.74%) 0.0000 0.0007 0.1451 0.0984 -0.0102 0.0885 -0.0146 0.2155 -0.0051 0.0850 0.0854 0.1196 0.2142 -0.0531 0.9149 117. (0.00029) RY*( 8) N 16 s( 8.99%)p 8.91( 80.08%)d 1.22( 10.93%) 0.0000 0.0019 0.2935 0.0612 -0.0040 0.8718 0.0033 -0.1863 0.0038 -0.0779 0.0422 -0.1795 -0.0934 -0.2512 -0.0595 118. (0.00020) RY*( 9) N 16 s( 2.56%)p34.98( 89.41%)d 3.14( 8.04%) 0.0000 0.0044 0.1596 0.0087 0.0028 -0.0380 -0.0002 0.5646 0.0052 -0.7575 0.0540 -0.1393 -0.2300 0.0703 -0.0140 119. (0.00001) RY*(10) N 16 s( 97.78%)p 0.02( 1.75%)d 0.00( 0.47%) 120. (0.00185) RY*( 1) O 17 s( 3.05%)p29.30( 89.25%)d 2.53( 7.70%) 0.0000 -0.0007 0.1717 -0.0314 0.0032 0.6879 -0.0043 -0.6009 0.0035 0.2414 0.1053 0.1321 -0.1400 0.1652 0.0397 121. (0.00125) RY*( 2) O 17 s( 8.27%)p10.56( 87.34%)d 0.53( 4.40%) 0.0000 -0.0045 0.2873 -0.0098 0.0058 0.5499 0.0089 0.5037 -0.0038 -0.5632 0.0746 0.1300 0.0678 0.0021 -0.1300 122. (0.00015) RY*( 3) O 17 s( 74.90%)p 0.26( 19.25%)d 0.08( 5.85%) 0.0000 0.0004 0.8614 0.0832 0.0129 -0.3717 0.0035 -0.1840 -0.0018 -0.1424 -0.0003 0.0264 -0.0773 0.0686 0.2171 123. (0.00006) RY*( 4) O 17 s( 5.05%)p16.83( 84.93%)d 1.99( 10.02%) 124. (0.00002) RY*( 5) O 17 s( 0.48%)p 3.57( 1.69%)d99.99( 97.83%) 125. (0.00000) RY*( 6) O 17 s( 0.00%)p 1.00( 0.76%)d99.99( 99.23%) 126. (0.00000) RY*( 7) O 17 s( 3.07%)p 2.48( 7.59%)d29.14( 89.34%) 127. (0.00001) RY*( 8) O 17 s( 0.96%)p 3.30( 3.17%)d99.89( 95.87%) 128. (0.00000) RY*( 9) O 17 s( 99.63%)p 0.00( 0.31%)d 0.00( 0.05%) 129. (0.00000) RY*(10) O 17 s( 4.60%)p 1.31( 6.05%)d19.41( 89.35%) 130. (0.00123) RY*( 1) H 18 s( 54.83%)p 0.82( 45.17%) 0.0078 0.7404 0.0571 -0.5473 0.3859 131. (0.00081) RY*( 2) H 18 s( 21.73%)p 3.60( 78.27%) 0.0094 0.4661 0.6313 0.6065 -0.1277 132. (0.00064) RY*( 3) H 18 s( 19.98%)p 4.00( 80.02%) 0.0038 0.4470 -0.5115 0.0346 -0.7330 133. (0.00001) RY*( 4) H 18 s( 3.69%)p26.12( 96.31%) 134. (0.00475) BD*( 1) C 1 - H 2 ( 36.70%) 0.6058* C 1 s( 26.22%)p 2.81( 73.73%)d 0.00( 0.05%) 0.0000 -0.5120 -0.0033 0.0004 0.2593 0.0233 -0.8164 0.0140 -0.0529 0.0008 0.0079 0.0007 -0.0026 0.0185 0.0110 ( 63.30%) -0.7956* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0112 0.0200 0.0010 135. (0.00645) BD*( 1) C 1 - H 3 ( 35.78%) 0.5982* C 1 s( 26.91%)p 2.71( 73.05%)d 0.00( 0.05%) 0.0000 -0.5187 -0.0037 0.0003 0.2557 0.0203 0.3594 -0.0075 0.7316 -0.0127 -0.0034 -0.0068 -0.0145 0.0033 -0.0148 ( 64.22%) -0.8014* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0017 -0.0096 -0.0083 -0.0194 136. (0.00457) BD*( 1) C 1 - H 4 ( 36.68%) 0.6056* C 1 s( 26.47%)p 2.78( 73.48%)d 0.00( 0.05%) 0.0000 -0.5145 -0.0026 0.0004 0.2641 0.0222 0.4509 -0.0075 -0.6790 0.0118 -0.0043 0.0068 0.0172 0.0051 -0.0116 ( 63.32%) -0.7958* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0111 -0.0111 0.0167 137. (0.01841) BD*( 1) C 1 - N 16 ( 66.41%) 0.8149* C 1 s( 20.43%)p 3.89( 79.40%)d 0.01( 0.16%) -0.0003 -0.4514 0.0237 -0.0025 -0.8903 -0.0377 -0.0009 0.0009 -0.0068 -0.0019 -0.0001 -0.0007 0.0002 -0.0351 0.0202 ( 33.59%) -0.5796* N 16 s( 25.41%)p 2.93( 74.56%)d 0.00( 0.03%) 0.0000 -0.5041 0.0022 -0.0001 0.8635 0.0007 -0.0028 0.0002 0.0033 -0.0007 -0.0001 0.0006 -0.0001 -0.0152 0.0087 138. (0.02207) BD*( 1) C 5 - H 8 ( 37.08%) 0.6089* C 5 s( 27.90%)p 2.58( 72.03%)d 0.00( 0.06%) 0.0002 -0.5281 -0.0120 0.0000 0.3342 -0.0213 -0.7784 0.0092 -0.0367 0.0287 0.0161 0.0023 -0.0046 0.0122 0.0140 ( 62.92%) -0.7932* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0046 -0.0075 0.0221 -0.0015 139. (0.01894) BD*( 1) C 5 - H 9 ( 37.67%) 0.6137* C 5 s( 28.24%)p 2.54( 71.69%)d 0.00( 0.06%) 0.0000 -0.5312 -0.0173 0.0002 -0.8455 0.0146 -0.0009 -0.0220 -0.0337 0.0160 0.0024 -0.0047 0.0000 -0.0209 0.0133 ( 62.33%) -0.7895* H 9 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0034 0.0233 0.0032 0.0003 140. (0.08998) BD*( 1) C 5 - N 16 ( 67.28%) 0.8202* C 5 s( 20.28%)p 3.92( 79.55%)d 0.01( 0.18%) 0.0003 0.4501 -0.0135 -0.0006 -0.3085 -0.0026 -0.4689 -0.0089 0.6928 0.0203 0.0108 -0.0194 -0.0304 -0.0044 0.0184 ( 32.72%) -0.5720* N 16 s( 23.48%)p 3.26( 76.49%)d 0.00( 0.03%) 0.0000 0.4845 0.0026 0.0002 0.2868 -0.0023 0.4084 -0.0022 -0.7182 0.0030 0.0047 -0.0086 -0.0117 -0.0016 0.0087 141. (0.00724) BD*( 1) C 5 - O 17 ( 66.10%) 0.8130* C 5 s( 23.71%)p 3.21( 76.04%)d 0.01( 0.24%) 0.0000 0.4843 -0.0506 0.0000 -0.2749 -0.0191 -0.4131 -0.0077 -0.7151 -0.0498 0.0128 0.0216 0.0353 -0.0056 0.0230 ( 33.90%) -0.5822* O 17 s( 32.28%)p 2.10( 67.64%)d 0.00( 0.08%) 0.0000 0.5681 -0.0061 -0.0029 0.3064 -0.0019 0.3548 0.0068 0.6757 0.0053 0.0058 0.0208 0.0113 0.0090 0.0110 142. (0.00457) BD*( 1) C 6 - H 10 ( 36.31%) 0.6025* C 6 s( 26.45%)p 2.78( 73.50%)d 0.00( 0.05%) 0.0000 -0.5143 -0.0028 0.0004 0.3095 -0.0143 0.3986 -0.0199 -0.6926 -0.0075 -0.0079 0.0118 0.0155 0.0021 -0.0075 ( 63.69%) -0.7981* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0007 -0.0063 -0.0078 0.0207 143. (0.00514) BD*( 1) C 6 - H 11 ( 36.65%) 0.6054* C 6 s( 26.27%)p 2.80( 73.67%)d 0.00( 0.05%) 0.0000 -0.5126 -0.0036 0.0004 -0.8573 0.0055 0.0300 -0.0128 0.0152 -0.0227 0.0033 0.0040 0.0002 -0.0193 0.0113 ( 63.35%) -0.7959* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0007 0.0227 0.0013 0.0037 144. (0.00520) BD*( 1) C 6 - H 12 ( 36.53%) 0.6044* C 6 s( 26.31%)p 2.80( 73.64%)d 0.00( 0.05%) 0.0000 -0.5129 -0.0036 0.0004 0.2794 -0.0132 -0.8099 0.0015 0.0399 -0.0231 0.0134 -0.0014 0.0050 0.0141 0.0109 ( 63.47%) -0.7967* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0008 -0.0057 0.0221 0.0030 145. (0.01703) BD*( 1) C 6 - N 16 ( 65.93%) 0.8120* C 6 s( 20.99%)p 3.76( 78.85%)d 0.01( 0.16%) 0.0003 0.4576 -0.0232 0.0025 -0.2997 -0.0140 -0.4269 -0.0193 -0.7176 -0.0287 0.0116 0.0188 0.0269 -0.0042 0.0196 ( 34.07%) -0.5837* N 16 s( 25.64%)p 2.90( 74.33%)d 0.00( 0.03%) 0.0000 0.5063 -0.0026 0.0000 0.2942 -0.0003 0.4159 -0.0003 0.6955 0.0027 0.0052 0.0089 0.0120 -0.0018 0.0091 146. (0.00504) BD*( 1) C 7 - H 13 ( 36.87%) 0.6072* C 7 s( 26.14%)p 2.82( 73.80%)d 0.00( 0.05%) 0.0000 -0.5113 -0.0036 0.0005 -0.8583 0.0054 -0.0242 0.0264 0.0052 -0.0018 -0.0051 0.0002 0.0001 -0.0196 0.0111 ( 63.13%) -0.7945* H 13 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0226 -0.0038 0.0005 147. (0.00477) BD*( 1) C 7 - H 14 ( 36.39%) 0.6032* C 7 s( 26.49%)p 2.77( 73.46%)d 0.00( 0.05%) 0.0000 -0.5147 -0.0029 0.0004 0.2918 -0.0141 0.3832 0.0173 -0.7085 0.0134 -0.0057 0.0124 0.0121 -0.0005 -0.0133 ( 63.61%) -0.7976* H 14 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0007 -0.0058 -0.0136 0.0174 148. (0.00663) BD*( 1) C 7 - H 15 ( 36.33%) 0.6027* C 7 s( 26.59%)p 2.76( 73.36%)d 0.00( 0.05%) 0.0000 -0.5156 -0.0034 0.0004 0.3011 -0.0123 0.3811 0.0176 0.7050 -0.0129 -0.0059 -0.0128 -0.0119 -0.0008 -0.0130 ( 63.67%) -0.7979* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0020 -0.0071 -0.0129 -0.0175 149. (0.01906) BD*( 1) C 7 - N 16 ( 65.94%) 0.8120* C 7 s( 20.81%)p 3.80( 79.03%)d 0.01( 0.16%) -0.0003 -0.4556 0.0237 -0.0025 0.2934 0.0129 -0.8383 -0.0356 -0.0035 -0.0010 0.0216 0.0002 0.0000 0.0273 0.0200 ( 34.06%) -0.5836* N 16 s( 25.47%)p 2.92( 74.50%)d 0.00( 0.03%) 0.0000 -0.5047 0.0036 -0.0001 -0.2919 -0.0006 0.8122 0.0019 0.0050 -0.0004 0.0099 -0.0004 0.0005 0.0120 0.0089 150. (0.00587) BD*( 1) O 17 - H 18 ( 23.74%) 0.4872* O 17 s( 22.10%)p 3.52( 77.83%)d 0.00( 0.07%) 0.0002 -0.4698 0.0156 -0.0014 -0.6064 0.0033 0.4888 0.0176 0.4128 0.0289 0.0177 0.0032 -0.0032 -0.0147 0.0138 ( 76.26%) -0.8733* H 18 s( 99.77%)p 0.00( 0.23%) -0.9989 0.0032 0.0312 -0.0251 -0.0261 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 5. BD ( 1) C 5 - H 8 85.9 112.4 89.5 112.1 3.6 -- -- -- 6. BD ( 1) C 5 - H 9 85.5 1.6 88.8 1.6 3.2 -- -- -- 7. BD ( 1) C 5 - N 16 35.4 235.7 38.6 236.9 3.4 -- -- -- 8. BD ( 1) C 5 - O 17 145.9 232.5 146.1 235.0 1.5 34.8 49.9 1.6 17. BD ( 1) O 17 - H 18 116.4 322.8 119.3 320.0 3.8 -- -- -- 24. LP ( 1) O 17 -- -- 115.3 173.0 -- -- -- -- 25. LP ( 2) O 17 -- -- 58.4 248.7 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 /149. BD*( 1) C 7 - N 16 2.67 0.77 0.041 2. BD ( 1) C 1 - H 3 /145. BD*( 1) C 6 - N 16 2.75 0.77 0.041 3. BD ( 1) C 1 - H 4 /140. BD*( 1) C 5 - N 16 2.62 0.72 0.040 4. BD ( 1) C 1 - N 16 / 48. RY*( 1) C 5 0.78 1.78 0.033 4. BD ( 1) C 1 - N 16 / 58. RY*( 1) C 6 0.86 1.60 0.033 4. BD ( 1) C 1 - N 16 / 69. RY*( 2) C 7 0.93 1.60 0.034 4. BD ( 1) C 1 - N 16 /139. BD*( 1) C 5 - H 9 0.77 1.16 0.027 4. BD ( 1) C 1 - N 16 /143. BD*( 1) C 6 - H 11 1.14 1.18 0.033 4. BD ( 1) C 1 - N 16 /145. BD*( 1) C 6 - N 16 0.66 0.97 0.023 4. BD ( 1) C 1 - N 16 /146. BD*( 1) C 7 - H 13 1.15 1.17 0.033 4. BD ( 1) C 1 - N 16 /149. BD*( 1) C 7 - N 16 0.67 0.97 0.023 5. BD ( 1) C 5 - H 8 /120. RY*( 1) O 17 1.02 1.73 0.038 5. BD ( 1) C 5 - H 8 /149. BD*( 1) C 7 - N 16 2.58 0.79 0.040 5. BD ( 1) C 5 - H 8 /150. BD*( 1) O 17 - H 18 2.22 1.01 0.042 6. BD ( 1) C 5 - H 9 /120. RY*( 1) O 17 0.51 1.74 0.027 6. BD ( 1) C 5 - H 9 /137. BD*( 1) C 1 - N 16 2.32 0.80 0.039 7. BD ( 1) C 5 - N 16 / 26. RY*( 1) C 1 1.22 1.54 0.039 7. BD ( 1) C 5 - N 16 / 59. RY*( 2) C 6 1.29 1.57 0.040 7. BD ( 1) C 5 - N 16 / 68. RY*( 1) C 7 1.16 1.51 0.038 7. BD ( 1) C 5 - N 16 /121. RY*( 2) O 17 0.55 1.80 0.028 7. BD ( 1) C 5 - N 16 /136. BD*( 1) C 1 - H 4 1.19 1.16 0.033 7. BD ( 1) C 5 - N 16 /137. BD*( 1) C 1 - N 16 0.57 0.95 0.021 7. BD ( 1) C 5 - N 16 /142. BD*( 1) C 6 - H 10 1.18 1.16 0.033 7. BD ( 1) C 5 - N 16 /147. BD*( 1) C 7 - H 14 1.23 1.16 0.034 7. BD ( 1) C 5 - N 16 /149. BD*( 1) C 7 - N 16 0.55 0.95 0.020 8. BD ( 1) C 5 - O 17 /145. BD*( 1) C 6 - N 16 0.97 1.14 0.030 9. BD ( 1) C 6 - H 10 /140. BD*( 1) C 5 - N 16 2.59 0.73 0.040 10. BD ( 1) C 6 - H 11 /137. BD*( 1) C 1 - N 16 2.69 0.78 0.041 11. BD ( 1) C 6 - H 12 /149. BD*( 1) C 7 - N 16 2.73 0.78 0.041 12. BD ( 1) C 6 - N 16 / 27. RY*( 2) C 1 1.00 1.59 0.036 12. BD ( 1) C 6 - N 16 / 69. RY*( 2) C 7 0.99 1.60 0.036 12. BD ( 1) C 6 - N 16 /135. BD*( 1) C 1 - H 3 1.01 1.21 0.031 12. BD ( 1) C 6 - N 16 /137. BD*( 1) C 1 - N 16 0.68 0.98 0.023 12. BD ( 1) C 6 - N 16 /141. BD*( 1) C 5 - O 17 1.68 1.06 0.038 12. BD ( 1) C 6 - N 16 /148. BD*( 1) C 7 - H 15 1.09 1.19 0.032 12. BD ( 1) C 6 - N 16 /149. BD*( 1) C 7 - N 16 0.68 0.98 0.023 13. BD ( 1) C 7 - H 13 /137. BD*( 1) C 1 - N 16 2.65 0.78 0.041 14. BD ( 1) C 7 - H 14 /140. BD*( 1) C 5 - N 16 2.70 0.73 0.040 15. BD ( 1) C 7 - H 15 /145. BD*( 1) C 6 - N 16 2.76 0.78 0.042 16. BD ( 1) C 7 - N 16 / 27. RY*( 2) C 1 0.92 1.59 0.034 16. BD ( 1) C 7 - N 16 / 50. RY*( 3) C 5 1.13 1.69 0.039 16. BD ( 1) C 7 - N 16 / 58. RY*( 1) C 6 1.06 1.61 0.037 16. BD ( 1) C 7 - N 16 /134. BD*( 1) C 1 - H 2 1.05 1.19 0.032 16. BD ( 1) C 7 - N 16 /137. BD*( 1) C 1 - N 16 0.67 0.98 0.023 16. BD ( 1) C 7 - N 16 /138. BD*( 1) C 5 - H 8 0.64 1.19 0.025 16. BD ( 1) C 7 - N 16 /144. BD*( 1) C 6 - H 12 1.11 1.18 0.032 16. BD ( 1) C 7 - N 16 /145. BD*( 1) C 6 - N 16 0.65 0.98 0.023 17. BD ( 1) O 17 - H 18 / 48. RY*( 1) C 5 0.96 1.78 0.037 17. BD ( 1) O 17 - H 18 / 49. RY*( 2) C 5 0.86 1.92 0.036 17. BD ( 1) O 17 - H 18 /138. BD*( 1) C 5 - H 8 1.86 1.18 0.042 17. BD ( 1) O 17 - H 18 /139. BD*( 1) C 5 - H 9 0.63 1.17 0.024 17. BD ( 1) O 17 - H 18 /140. BD*( 1) C 5 - N 16 0.51 0.93 0.020 18. CR ( 1) C 1 / 36. RY*( 1) H 2 0.52 10.76 0.067 18. CR ( 1) C 1 / 40. RY*( 1) H 3 0.61 10.80 0.073 18. CR ( 1) C 1 / 44. RY*( 1) H 4 0.52 10.76 0.067 18. CR ( 1) C 1 /117. RY*( 8) N 16 0.78 11.24 0.084 19. CR ( 1) C 5 /118. RY*( 9) N 16 0.54 11.21 0.069 19. CR ( 1) C 5 /141. BD*( 1) C 5 - O 17 0.52 10.51 0.066 19. CR ( 1) C 5 /150. BD*( 1) O 17 - H 18 0.54 10.65 0.067 20. CR ( 1) C 6 / 86. RY*( 1) H 10 0.54 10.76 0.068 20. CR ( 1) C 6 / 90. RY*( 1) H 11 0.52 10.76 0.067 20. CR ( 1) C 6 / 94. RY*( 1) H 12 0.53 10.77 0.068 21. CR ( 1) C 7 / 98. RY*( 1) H 13 0.51 10.76 0.066 21. CR ( 1) C 7 /102. RY*( 1) H 14 0.54 10.76 0.068 21. CR ( 1) C 7 /106. RY*( 1) H 15 0.57 10.79 0.070 22. CR ( 1) N 16 / 28. RY*( 3) C 1 0.85 15.33 0.102 22. CR ( 1) N 16 / 60. RY*( 3) C 6 0.78 15.38 0.098 22. CR ( 1) N 16 / 70. RY*( 3) C 7 0.89 15.31 0.104 23. CR ( 1) O 17 / 48. RY*( 1) C 5 0.89 20.04 0.119 23. CR ( 1) O 17 / 49. RY*( 2) C 5 0.59 20.18 0.097 23. CR ( 1) O 17 / 50. RY*( 3) C 5 0.91 19.94 0.121 24. LP ( 1) O 17 / 48. RY*( 1) C 5 0.89 1.64 0.034 24. LP ( 1) O 17 / 49. RY*( 2) C 5 0.66 1.78 0.031 24. LP ( 1) O 17 / 50. RY*( 3) C 5 0.71 1.54 0.030 24. LP ( 1) O 17 / 51. RY*( 4) C 5 0.73 2.45 0.038 24. LP ( 1) O 17 /132. RY*( 3) H 18 0.62 2.60 0.036 24. LP ( 1) O 17 /138. BD*( 1) C 5 - H 8 1.21 1.04 0.032 24. LP ( 1) O 17 /139. BD*( 1) C 5 - H 9 3.97 1.02 0.057 25. LP ( 2) O 17 / 48. RY*( 1) C 5 0.69 1.37 0.028 25. LP ( 2) O 17 / 49. RY*( 2) C 5 0.70 1.51 0.030 25. LP ( 2) O 17 / 53. RY*( 6) C 5 0.96 1.84 0.039 25. LP ( 2) O 17 /130. RY*( 1) H 18 1.00 1.77 0.039 25. LP ( 2) O 17 /131. RY*( 2) H 18 1.03 2.32 0.045 25. LP ( 2) O 17 /138. BD*( 1) C 5 - H 8 2.97 0.77 0.043 25. LP ( 2) O 17 /139. BD*( 1) C 5 - H 9 0.83 0.75 0.023 25. LP ( 2) O 17 /140. BD*( 1) C 5 - N 16 18.96 0.51 0.088 25. LP ( 2) O 17 /145. BD*( 1) C 6 - N 16 0.58 0.56 0.016 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12NO) 1. BD ( 1) C 1 - H 2 1.99083 -0.70258 149(v) 2. BD ( 1) C 1 - H 3 1.99057 -0.69941 145(v) 3. BD ( 1) C 1 - H 4 1.99048 -0.70346 140(v) 4. BD ( 1) C 1 - N 16 1.98442 -0.89990 146(v),143(v),69(v),58(v) 48(v),139(v),149(g),145(g) 5. BD ( 1) C 5 - H 8 1.98441 -0.71933 149(v),150(v),120(v) 6. BD ( 1) C 5 - H 9 1.99024 -0.73185 137(v),120(v) 7. BD ( 1) C 5 - N 16 1.98195 -0.87680 59(v),147(v),26(v),136(v) 142(v),68(v),137(g),149(g) 121(v) 8. BD ( 1) C 5 - O 17 1.99697 -1.06960 145(v) 9. BD ( 1) C 6 - H 10 1.99029 -0.70908 140(v) 10. BD ( 1) C 6 - H 11 1.99084 -0.71068 137(v) 11. BD ( 1) C 6 - H 12 1.99060 -0.71000 149(v) 12. BD ( 1) C 6 - N 16 1.98455 -0.90895 141(v),148(v),135(v),27(v) 69(v),149(g),137(g) 13. BD ( 1) C 7 - H 13 1.99112 -0.71044 137(v) 14. BD ( 1) C 7 - H 14 1.99046 -0.70834 140(v) 15. BD ( 1) C 7 - H 15 1.99098 -0.70877 145(v) 16. BD ( 1) C 7 - N 16 1.98524 -0.90700 50(v),144(v),58(v),134(v) 27(v),137(g),145(g),138(v) 17. BD ( 1) O 17 - H 18 1.98889 -0.90665 138(v),48(v),49(v),139(v) 140(v) 18. CR ( 1) C 1 1.99946 -10.28092 117(v),40(v),44(v),36(v) 19. CR ( 1) C 5 1.99939 -10.36049 118(v),150(v),141(g) 20. CR ( 1) C 6 1.99946 -10.28937 86(v),94(v),90(v) 21. CR ( 1) C 7 1.99946 -10.28732 106(v),102(v),98(v) 22. CR ( 1) N 16 1.99949 -14.46991 70(v),28(v),60(v) 23. CR ( 1) O 17 1.99981 -19.16071 50(v),48(v),49(v) 24. LP ( 1) O 17 1.97912 -0.76072 139(v),138(v),48(v),51(v) 50(v),49(v),132(v) 25. LP ( 2) O 17 1.90252 -0.48928 140(v),138(v),131(v),130(v) 53(v),139(v),49(v),48(v) 145(r) 26. RY*( 1) C 1 0.00335 0.66765 27. RY*( 2) C 1 0.00310 0.68273 28. RY*( 3) C 1 0.00162 0.86320 29. RY*( 4) C 1 0.00031 0.96033 30. RY*( 5) C 1 0.00004 2.12483 31. RY*( 6) C 1 0.00002 1.94052 32. RY*( 7) C 1 0.00001 2.15206 33. RY*( 8) C 1 0.00002 1.89083 34. RY*( 9) C 1 0.00001 2.20390 35. RY*( 10) C 1 0.00000 3.79730 36. RY*( 1) H 2 0.00051 0.48205 37. RY*( 2) H 2 0.00006 2.18105 38. RY*( 3) H 2 0.00005 2.16633 39. RY*( 4) H 2 0.00000 2.78152 40. RY*( 1) H 3 0.00105 0.52373 41. RY*( 2) H 3 0.00007 2.19411 42. RY*( 3) H 3 0.00005 2.18584 43. RY*( 4) H 3 0.00001 2.75633 44. RY*( 1) H 4 0.00050 0.47667 45. RY*( 2) H 4 0.00005 2.16527 46. RY*( 3) H 4 0.00006 2.17185 47. RY*( 4) H 4 0.00000 2.78925 48. RY*( 1) C 5 0.00541 0.87632 49. RY*( 2) C 5 0.00513 1.01652 50. RY*( 3) C 5 0.00280 0.78213 51. RY*( 4) C 5 0.00163 1.69175 52. RY*( 5) C 5 0.00103 1.61632 53. RY*( 6) C 5 0.00064 1.34867 54. RY*( 7) C 5 0.00011 2.45012 55. RY*( 8) C 5 0.00002 1.87766 56. RY*( 9) C 5 0.00001 1.99220 57. RY*( 10) C 5 0.00000 3.38855 58. RY*( 1) C 6 0.00303 0.69891 59. RY*( 2) C 6 0.00297 0.69439 60. RY*( 3) C 6 0.00116 0.91440 61. RY*( 4) C 6 0.00027 0.85744 62. RY*( 5) C 6 0.00003 1.92779 63. RY*( 6) C 6 0.00002 1.94758 64. RY*( 7) C 6 0.00002 2.03317 65. RY*( 8) C 6 0.00001 2.18991 66. RY*( 9) C 6 0.00001 2.08321 67. RY*( 10) C 6 0.00000 3.86118 68. RY*( 1) C 7 0.00365 0.63243 69. RY*( 2) C 7 0.00305 0.69560 70. RY*( 3) C 7 0.00152 0.84237 71. RY*( 4) C 7 0.00035 0.93814 72. RY*( 5) C 7 0.00005 2.03128 73. RY*( 6) C 7 0.00002 1.92779 74. RY*( 7) C 7 0.00001 2.06545 75. RY*( 8) C 7 0.00002 2.35800 76. RY*( 9) C 7 0.00000 3.66103 77. RY*( 10) C 7 0.00001 2.05520 78. RY*( 1) H 8 0.00124 0.49074 79. RY*( 2) H 8 0.00006 2.17436 80. RY*( 3) H 8 0.00003 2.26202 81. RY*( 4) H 8 0.00001 2.75026 82. RY*( 1) H 9 0.00100 0.47105 83. RY*( 2) H 9 0.00008 2.13100 84. RY*( 3) H 9 0.00004 2.26086 85. RY*( 4) H 9 0.00001 2.76409 86. RY*( 1) H 10 0.00055 0.46952 87. RY*( 2) H 10 0.00005 2.17165 88. RY*( 3) H 10 0.00005 2.17264 89. RY*( 4) H 10 0.00000 2.77378 90. RY*( 1) H 11 0.00058 0.47414 91. RY*( 2) H 11 0.00006 2.16585 92. RY*( 3) H 11 0.00005 2.17110 93. RY*( 4) H 11 0.00000 2.76849 94. RY*( 1) H 12 0.00058 0.47824 95. RY*( 2) H 12 0.00005 2.16804 96. RY*( 3) H 12 0.00005 2.16904 97. RY*( 4) H 12 0.00000 2.76830 98. RY*( 1) H 13 0.00053 0.47120 99. RY*( 2) H 13 0.00006 2.16611 100. RY*( 3) H 13 0.00005 2.15227 101. RY*( 4) H 13 0.00001 2.77998 102. RY*( 1) H 14 0.00050 0.47118 103. RY*( 2) H 14 0.00006 2.17080 104. RY*( 3) H 14 0.00005 2.17064 105. RY*( 4) H 14 0.00000 2.77515 106. RY*( 1) H 15 0.00141 0.50192 107. RY*( 2) H 15 0.00005 2.16880 108. RY*( 3) H 15 0.00006 2.17625 109. RY*( 4) H 15 0.00000 2.75921 110. RY*( 1) N 16 0.00128 1.23596 111. RY*( 2) N 16 0.00087 1.22361 112. RY*( 3) N 16 0.00068 1.71532 113. RY*( 4) N 16 0.00065 1.77932 114. RY*( 5) N 16 0.00058 2.04197 115. RY*( 6) N 16 0.00055 2.11003 116. RY*( 7) N 16 0.00042 1.94873 117. RY*( 8) N 16 0.00029 0.96186 118. RY*( 9) N 16 0.00020 0.84694 119. RY*( 10) N 16 0.00001 3.81428 120. RY*( 1) O 17 0.00185 1.01107 121. RY*( 2) O 17 0.00125 0.92550 122. RY*( 3) O 17 0.00015 1.39478 123. RY*( 4) O 17 0.00006 1.01347 124. RY*( 5) O 17 0.00002 1.79984 125. RY*( 6) O 17 0.00000 2.16871 126. RY*( 7) O 17 0.00000 2.04496 127. RY*( 8) O 17 0.00001 2.21675 128. RY*( 9) O 17 0.00000 3.53869 129. RY*( 10) O 17 0.00000 1.96468 130. RY*( 1) H 18 0.00123 1.27877 131. RY*( 2) H 18 0.00081 1.83463 132. RY*( 3) H 18 0.00064 1.84296 133. RY*( 4) H 18 0.00001 2.71618 134. BD*( 1) C 1 - H 2 0.00475 0.28339 135. BD*( 1) C 1 - H 3 0.00645 0.29789 136. BD*( 1) C 1 - H 4 0.00457 0.28447 137. BD*( 1) C 1 - N 16 0.01841 0.07062 138. BD*( 1) C 5 - H 8 0.02207 0.27801 139. BD*( 1) C 5 - H 9 0.01894 0.26425 140. BD*( 1) C 5 - N 16 0.08998 0.01917 141. BD*( 1) C 5 - O 17 0.00724 0.14641 142. BD*( 1) C 6 - H 10 0.00457 0.28030 143. BD*( 1) C 6 - H 11 0.00514 0.27584 144. BD*( 1) C 6 - H 12 0.00520 0.27739 145. BD*( 1) C 6 - N 16 0.01703 0.07162 146. BD*( 1) C 7 - H 13 0.00504 0.27346 147. BD*( 1) C 7 - H 14 0.00477 0.28049 148. BD*( 1) C 7 - H 15 0.00663 0.28330 149. BD*( 1) C 7 - N 16 0.01906 0.07148 150. BD*( 1) O 17 - H 18 0.00587 0.28903 ------------------------------- Total Lewis 49.69153 ( 99.3831%) Valence non-Lewis 0.24573 ( 0.4915%) Rydberg non-Lewis 0.06274 ( 0.1255%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 1.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -7.4584 -4.3197 -0.0005 0.0002 0.0004 4.4688 Low frequencies --- 131.4308 214.2624 255.4548 Diagonal vibrational polarizability: 5.7787278 25.6439520 21.9750723 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 -- 131.4307 214.2623 255.4547 Red. masses -- 2.1600 1.1216 2.6423 Frc consts -- 0.0220 0.0303 0.1016 IR Inten -- 5.0940 3.4025 28.7772 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 -0.10 -0.01 0.02 0.04 -0.04 -0.09 0.11 2 1 0.04 -0.01 -0.34 0.00 0.04 -0.26 -0.08 -0.10 -0.02 3 1 0.09 -0.22 -0.02 -0.05 -0.24 0.18 -0.10 -0.24 0.19 4 1 -0.01 0.16 0.00 0.01 0.28 0.21 0.03 0.01 0.21 5 6 0.11 -0.08 0.00 -0.02 0.02 0.00 0.00 -0.02 -0.01 6 6 -0.05 0.03 0.00 0.02 -0.01 0.00 0.04 0.05 -0.09 7 6 0.04 -0.03 0.10 -0.02 0.00 -0.04 -0.08 -0.06 0.10 8 1 0.38 0.02 0.11 -0.07 0.00 -0.02 -0.01 -0.03 0.04 9 1 0.13 -0.36 -0.10 -0.03 0.07 0.02 -0.01 -0.03 0.10 10 1 0.05 -0.04 0.00 0.33 -0.24 0.01 0.26 0.03 -0.01 11 1 -0.04 0.19 -0.02 0.03 0.29 -0.21 0.04 0.21 -0.27 12 1 -0.20 -0.02 0.02 -0.27 -0.11 0.21 -0.11 0.00 -0.07 13 1 0.04 -0.03 0.33 -0.02 -0.01 0.23 -0.08 -0.10 -0.17 14 1 -0.15 -0.04 0.02 -0.25 -0.10 -0.19 0.14 0.09 0.28 15 1 0.23 -0.03 0.02 0.18 0.12 -0.19 -0.32 -0.21 0.29 16 7 0.04 -0.03 0.00 -0.01 0.01 0.00 -0.05 -0.05 0.00 17 8 -0.16 0.13 0.00 0.04 -0.04 0.01 0.12 0.18 -0.13 18 1 -0.33 0.01 -0.13 0.12 0.09 -0.02 -0.01 -0.27 0.20 4 5 6 A A A Frequencies -- 268.2475 287.2013 341.5041 Red. masses -- 1.0666 1.1509 1.5267 Frc consts -- 0.0452 0.0559 0.1049 IR Inten -- 1.6010 0.0108 52.1844 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.03 -0.01 -0.03 0.04 -0.01 0.04 0.09 2 1 0.01 0.01 0.28 -0.02 -0.05 0.41 0.03 0.05 0.09 3 1 0.03 0.32 -0.18 -0.01 0.29 -0.12 -0.09 0.03 0.13 4 1 -0.03 -0.23 -0.22 0.01 -0.33 -0.16 0.04 0.08 0.13 5 6 0.02 -0.02 -0.01 -0.02 -0.01 -0.01 0.03 -0.03 -0.07 6 6 -0.01 -0.01 0.02 0.03 0.03 -0.04 -0.07 -0.04 0.07 7 6 0.00 0.02 0.00 -0.02 -0.02 0.05 0.06 0.05 -0.05 8 1 0.07 0.00 -0.03 -0.04 -0.02 0.01 0.07 -0.02 -0.14 9 1 0.03 -0.06 -0.02 -0.02 0.01 0.00 0.03 -0.10 -0.04 10 1 0.32 -0.28 0.01 0.05 0.09 0.00 -0.19 -0.07 0.01 11 1 0.00 0.35 -0.18 0.03 0.02 -0.07 -0.07 -0.10 0.19 12 1 -0.36 -0.12 0.25 0.05 0.04 -0.08 -0.02 -0.03 0.08 13 1 0.00 0.02 -0.17 -0.02 -0.04 0.48 0.07 0.13 0.09 14 1 0.15 0.06 0.08 -0.39 -0.12 -0.15 0.00 -0.07 -0.14 15 1 -0.13 -0.04 0.09 0.31 0.09 -0.16 0.20 0.09 -0.13 16 7 0.00 0.02 0.00 -0.01 -0.02 0.01 -0.01 0.02 0.01 17 8 -0.01 -0.02 0.01 0.02 0.03 -0.04 0.01 0.02 -0.08 18 1 -0.07 -0.15 0.08 0.03 0.04 -0.04 -0.23 -0.68 0.36 7 8 9 A A A Frequencies -- 355.3477 392.3538 433.7262 Red. masses -- 2.1986 1.6836 2.5016 Frc consts -- 0.1636 0.1527 0.2773 IR Inten -- 3.9685 26.8269 3.7248 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.13 -0.01 -0.09 -0.10 0.15 -0.11 0.03 2 1 -0.06 -0.07 0.24 -0.13 -0.13 -0.19 -0.06 -0.19 0.04 3 1 -0.11 -0.01 0.14 0.16 -0.16 -0.13 0.19 -0.19 0.05 4 1 0.13 -0.12 0.14 -0.05 -0.11 -0.13 0.28 -0.19 0.03 5 6 0.13 -0.08 0.05 0.00 0.03 0.06 0.03 0.08 -0.12 6 6 -0.09 0.14 -0.05 0.10 0.06 -0.02 -0.04 0.02 0.13 7 6 -0.04 -0.01 -0.17 -0.06 0.02 -0.07 -0.17 -0.01 0.02 8 1 0.36 0.02 0.05 -0.02 0.02 -0.01 -0.05 0.05 -0.13 9 1 0.13 -0.33 0.07 0.00 0.04 0.06 0.03 0.16 -0.19 10 1 -0.10 0.22 -0.01 0.15 0.14 0.05 -0.16 -0.10 0.02 11 1 -0.09 0.22 0.01 0.10 -0.01 -0.12 -0.04 0.08 0.29 12 1 -0.17 0.10 -0.20 0.17 0.08 -0.07 -0.12 0.00 0.19 13 1 -0.04 -0.03 -0.27 -0.06 -0.05 -0.02 -0.17 -0.33 0.00 14 1 0.03 -0.12 -0.21 -0.14 -0.06 -0.15 -0.31 0.12 0.03 15 1 -0.13 0.14 -0.22 -0.06 0.13 -0.14 -0.34 0.07 0.04 16 7 -0.01 0.00 0.00 -0.01 0.03 0.03 0.11 0.08 0.00 17 8 0.02 -0.02 0.06 -0.01 0.00 0.09 -0.03 -0.03 -0.05 18 1 0.03 0.19 -0.16 -0.20 -0.56 0.46 -0.01 0.03 -0.10 10 11 12 A A A Frequencies -- 448.8926 551.7759 736.4990 Red. masses -- 2.1583 3.0598 4.1969 Frc consts -- 0.2562 0.5489 1.3413 IR Inten -- 6.0885 2.2532 21.8263 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.10 -0.01 0.04 0.00 0.06 0.27 0.00 -0.01 2 1 0.31 0.17 -0.03 0.03 -0.02 0.20 0.24 -0.01 -0.01 3 1 0.05 0.18 -0.03 -0.21 0.00 0.15 0.26 0.01 -0.01 4 1 -0.03 0.18 -0.02 0.30 -0.02 0.15 0.25 -0.01 -0.02 5 6 -0.09 0.03 0.04 0.07 0.13 0.02 -0.17 -0.24 0.21 6 6 -0.09 0.09 -0.02 -0.09 -0.12 -0.21 -0.04 -0.06 -0.09 7 6 0.02 -0.17 -0.04 -0.01 0.01 0.06 -0.09 0.24 0.00 8 1 -0.34 -0.09 0.09 0.05 0.13 0.00 -0.11 -0.22 0.21 9 1 -0.09 0.30 -0.02 0.08 0.17 0.01 -0.17 -0.22 0.24 10 1 -0.11 0.18 0.02 -0.15 -0.19 -0.27 -0.11 -0.15 -0.17 11 1 -0.08 0.29 0.09 -0.09 -0.11 -0.11 -0.05 -0.08 -0.04 12 1 -0.27 0.02 -0.23 -0.09 -0.12 -0.12 -0.05 -0.06 -0.03 13 1 0.02 -0.25 -0.05 -0.01 -0.04 0.22 -0.09 0.22 -0.01 14 1 -0.02 -0.19 -0.07 -0.15 0.27 0.15 -0.09 0.23 -0.02 15 1 -0.04 -0.08 -0.06 0.07 -0.21 0.15 -0.08 0.25 -0.01 16 7 0.09 -0.10 0.02 0.03 0.03 -0.20 0.00 0.01 -0.03 17 8 -0.01 0.03 0.02 -0.01 -0.01 0.18 0.01 0.03 -0.07 18 1 -0.06 -0.20 0.22 -0.10 -0.20 0.26 0.09 0.03 0.05 13 14 15 A A A Frequencies -- 838.5029 931.6441 982.4215 Red. masses -- 3.2735 2.4723 2.3506 Frc consts -- 1.3560 1.2643 1.3367 IR Inten -- 96.0336 22.4326 11.8122 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.02 -0.04 0.19 0.02 0.00 0.08 -0.05 -0.05 2 1 -0.22 -0.02 0.09 -0.03 -0.05 -0.01 0.36 0.03 0.12 3 1 -0.29 -0.05 0.05 0.21 -0.03 0.02 -0.37 0.07 0.06 4 1 0.24 -0.04 0.07 0.18 -0.03 -0.04 0.14 0.10 0.08 5 6 -0.09 -0.11 0.17 -0.07 0.07 -0.01 0.03 0.02 -0.04 6 6 0.09 0.12 0.12 -0.04 0.04 0.01 0.05 0.06 0.17 7 6 0.06 -0.12 -0.04 0.03 -0.18 -0.01 -0.08 0.08 -0.05 8 1 0.03 -0.06 0.06 0.35 0.26 -0.14 -0.06 -0.03 0.02 9 1 -0.08 -0.06 0.10 -0.08 -0.41 0.15 0.02 0.06 0.02 10 1 -0.13 -0.18 -0.14 0.10 -0.02 0.04 0.15 0.23 0.31 11 1 0.09 0.08 0.32 -0.05 -0.19 -0.24 0.05 0.08 -0.05 12 1 0.05 0.12 0.33 0.18 0.12 0.21 0.03 0.04 -0.09 13 1 0.06 -0.26 0.10 0.02 0.10 0.03 -0.08 0.35 0.12 14 1 -0.13 0.23 0.07 0.10 -0.15 0.04 0.03 0.21 0.07 15 1 0.05 -0.29 0.06 0.14 -0.25 -0.01 0.19 -0.34 0.07 16 7 0.08 0.11 -0.22 -0.18 0.10 0.00 -0.10 -0.15 -0.12 17 8 0.00 0.01 -0.04 0.00 -0.02 -0.01 0.01 0.00 0.04 18 1 0.07 -0.02 0.12 0.15 0.04 0.16 -0.07 -0.02 -0.05 16 17 18 A A A Frequencies -- 1032.8821 1075.3066 1122.3805 Red. masses -- 1.2966 1.1953 1.4496 Frc consts -- 0.8150 0.8143 1.0759 IR Inten -- 20.1421 0.3382 38.0634 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.04 -0.03 0.00 -0.06 -0.04 -0.02 0.06 -0.07 2 1 -0.20 -0.05 0.07 0.39 0.06 0.10 -0.26 -0.04 0.16 3 1 -0.04 -0.09 0.06 -0.38 0.11 0.01 -0.18 -0.14 0.09 4 1 0.29 -0.05 0.02 -0.01 0.15 0.09 0.47 -0.04 0.06 5 6 0.08 -0.08 0.00 -0.01 0.01 0.00 0.02 0.03 0.08 6 6 -0.03 0.03 0.00 -0.06 0.04 0.00 -0.05 -0.08 0.04 7 6 -0.02 -0.05 0.03 0.06 0.02 0.04 0.01 0.00 0.01 8 1 -0.37 -0.26 -0.01 0.03 0.02 0.01 0.07 0.05 0.10 9 1 0.07 0.43 0.01 -0.01 -0.04 0.00 0.03 0.03 -0.11 10 1 0.06 -0.09 -0.03 0.15 -0.09 0.02 0.19 0.31 0.36 11 1 -0.04 -0.15 -0.14 -0.07 -0.25 -0.27 -0.04 0.06 -0.29 12 1 0.13 0.09 0.19 0.22 0.14 0.25 0.02 -0.07 -0.36 13 1 -0.02 0.18 -0.09 0.06 -0.36 -0.10 0.01 -0.05 -0.01 14 1 0.14 -0.26 -0.03 -0.13 -0.05 -0.08 -0.01 0.01 0.00 15 1 0.06 0.07 -0.07 -0.23 0.33 -0.01 -0.03 0.06 0.00 16 7 -0.04 0.04 -0.01 0.00 -0.01 0.00 0.04 0.02 0.03 17 8 0.00 0.02 0.02 0.00 0.00 0.00 -0.04 -0.03 -0.08 18 1 -0.27 -0.07 -0.29 0.02 0.01 0.03 0.17 0.03 0.17 19 20 21 A A A Frequencies -- 1132.8216 1183.9191 1219.1920 Red. masses -- 1.2680 3.3399 1.2607 Frc consts -- 0.9587 2.7582 1.1041 IR Inten -- 6.8483 90.4191 8.2008 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.05 0.00 -0.07 0.05 0.02 -0.02 -0.04 2 1 0.02 0.01 -0.10 0.32 0.05 -0.09 0.09 0.00 0.07 3 1 0.22 0.05 -0.05 0.08 0.15 -0.08 -0.19 0.02 0.02 4 1 -0.22 -0.01 -0.04 -0.31 0.08 0.02 0.10 0.07 0.05 5 6 0.03 -0.03 0.03 0.17 0.15 0.23 -0.01 0.03 0.03 6 6 -0.05 -0.03 0.02 0.01 0.05 -0.04 0.07 -0.05 0.00 7 6 0.06 0.00 -0.09 -0.06 -0.02 0.01 0.03 -0.01 0.05 8 1 -0.13 -0.08 -0.18 0.06 0.11 0.15 0.01 0.08 -0.34 9 1 0.02 0.15 0.19 0.17 0.39 0.29 -0.05 -0.04 0.47 10 1 0.15 0.13 0.19 -0.05 -0.13 -0.16 -0.14 0.11 0.00 11 1 -0.05 -0.06 -0.25 0.01 -0.08 0.07 0.08 0.25 0.22 12 1 0.09 0.02 -0.09 0.01 0.05 0.17 -0.21 -0.15 -0.23 13 1 0.06 -0.29 0.17 -0.07 0.31 -0.01 0.03 -0.12 -0.10 14 1 -0.22 0.46 0.06 0.14 -0.09 0.05 -0.05 -0.12 -0.04 15 1 -0.06 -0.26 0.11 0.13 -0.03 -0.06 -0.10 0.23 -0.03 16 7 -0.02 0.04 0.02 -0.01 -0.01 -0.01 -0.06 0.04 -0.01 17 8 0.00 0.00 -0.01 -0.12 -0.11 -0.20 0.01 -0.01 -0.01 18 1 -0.21 -0.06 -0.27 0.07 -0.10 0.04 -0.26 -0.10 -0.32 22 23 24 A A A Frequencies -- 1275.8151 1289.1813 1329.4241 Red. masses -- 2.0436 1.8702 1.7326 Frc consts -- 1.9599 1.8313 1.8041 IR Inten -- 5.9913 1.5368 19.4723 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.10 0.07 -0.02 -0.05 0.09 -0.05 0.04 -0.01 2 1 -0.43 -0.04 -0.18 0.18 0.04 -0.23 -0.10 0.02 0.02 3 1 0.37 -0.13 0.05 0.21 0.17 -0.11 0.08 -0.11 0.02 4 1 -0.02 -0.25 -0.18 -0.36 -0.02 -0.04 0.14 -0.08 -0.02 5 6 0.03 0.05 0.00 -0.03 -0.04 0.01 -0.08 0.07 0.01 6 6 0.01 0.04 0.05 -0.04 -0.06 0.08 -0.07 0.04 0.00 7 6 0.07 0.07 0.06 -0.04 -0.03 0.08 -0.07 0.02 0.00 8 1 0.01 0.02 0.22 0.06 0.01 -0.12 0.13 0.18 -0.24 9 1 0.02 0.01 0.15 -0.02 0.05 -0.13 -0.11 -0.28 0.46 10 1 0.01 -0.03 0.01 0.12 0.18 0.27 0.20 -0.12 0.02 11 1 0.01 -0.06 -0.02 -0.03 0.10 -0.28 -0.07 -0.19 -0.11 12 1 0.00 0.03 0.03 0.11 -0.01 -0.27 0.19 0.12 0.10 13 1 0.07 -0.35 -0.17 -0.04 0.19 -0.22 -0.06 0.14 0.01 14 1 -0.19 -0.10 -0.14 0.12 -0.32 -0.02 0.16 -0.06 0.05 15 1 -0.21 0.30 0.04 0.10 0.24 -0.13 0.16 -0.07 -0.05 16 7 -0.08 -0.15 -0.13 0.06 0.09 -0.16 0.16 -0.09 0.01 17 8 -0.02 -0.02 -0.01 0.01 0.02 0.02 0.03 -0.01 0.00 18 1 0.01 -0.03 0.03 -0.01 0.01 0.01 -0.29 -0.15 -0.35 25 26 27 A A A Frequencies -- 1397.3356 1432.9940 1445.0550 Red. masses -- 1.1761 1.1981 1.1429 Frc consts -- 1.3530 1.4496 1.4061 IR Inten -- 17.1213 3.0113 6.6775 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 0.01 -0.01 0.00 0.06 0.01 0.00 2 1 0.00 -0.01 0.00 -0.06 -0.03 0.01 -0.31 -0.11 -0.03 3 1 -0.01 0.05 -0.03 -0.09 0.05 0.00 -0.36 0.01 0.15 4 1 -0.01 0.05 0.04 -0.11 0.07 0.00 -0.33 0.00 -0.16 5 6 -0.05 0.05 0.03 0.03 0.00 -0.09 0.00 0.00 0.00 6 6 0.01 -0.01 0.00 -0.02 -0.04 -0.02 -0.01 0.00 -0.01 7 6 0.01 -0.02 0.00 -0.01 0.00 0.00 0.02 -0.08 0.00 8 1 0.12 0.09 0.63 -0.23 -0.16 0.57 0.00 0.00 -0.06 9 1 -0.02 -0.09 -0.39 -0.02 -0.19 0.58 0.00 -0.01 0.03 10 1 -0.07 0.08 0.02 0.10 0.16 0.14 0.04 0.02 0.03 11 1 0.01 0.05 -0.02 -0.01 0.17 0.12 0.00 0.00 0.04 12 1 -0.02 -0.02 0.05 0.15 0.03 0.13 0.03 0.01 0.05 13 1 0.01 0.04 -0.01 -0.01 -0.06 0.03 0.01 0.41 0.03 14 1 -0.05 0.06 0.02 0.08 -0.08 -0.02 -0.14 0.38 0.18 15 1 -0.03 0.04 -0.01 0.04 -0.07 0.02 -0.17 0.38 -0.17 16 7 -0.02 0.02 0.00 0.03 0.05 -0.02 0.03 -0.02 0.00 17 8 0.06 -0.03 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 18 1 -0.36 -0.24 -0.42 0.07 0.02 0.11 0.01 0.00 0.03 28 29 30 A A A Frequencies -- 1452.0564 1486.2572 1495.9827 Red. masses -- 1.1446 1.0445 1.0611 Frc consts -- 1.4219 1.3594 1.3992 IR Inten -- 9.2745 0.1045 5.2583 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.00 0.01 -0.02 -0.03 -0.02 0.01 -0.02 2 1 0.26 0.11 0.00 -0.20 -0.11 0.32 0.13 0.04 0.22 3 1 0.32 -0.04 -0.11 0.20 0.07 -0.14 0.19 -0.19 0.00 4 1 0.30 -0.06 0.10 -0.09 0.40 0.22 0.00 0.05 0.03 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 6 6 -0.02 -0.03 -0.06 -0.02 0.02 0.00 -0.01 -0.02 0.05 7 6 0.02 -0.03 0.00 0.02 0.00 0.02 0.01 -0.02 -0.02 8 1 0.03 0.01 -0.10 -0.02 -0.01 0.01 -0.10 -0.03 0.02 9 1 0.00 0.04 -0.05 0.00 -0.02 0.00 0.01 -0.10 0.01 10 1 0.21 0.28 0.22 0.28 -0.21 0.01 -0.23 -0.30 -0.22 11 1 -0.01 0.19 0.38 -0.02 -0.09 0.22 0.01 0.46 -0.22 12 1 0.17 0.05 0.38 0.04 0.02 -0.24 0.43 0.13 -0.20 13 1 0.01 0.19 -0.01 0.01 0.19 -0.30 0.01 0.14 0.21 14 1 -0.12 0.18 0.06 -0.37 -0.02 -0.15 0.04 0.02 0.02 15 1 -0.11 0.19 -0.07 0.01 -0.14 0.10 -0.23 0.12 0.02 16 7 -0.02 -0.03 -0.02 0.00 0.00 0.00 -0.01 -0.01 0.00 17 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 0.01 0.03 0.01 0.01 0.00 0.00 0.00 0.01 31 32 33 A A A Frequencies -- 1501.3722 1503.6103 1513.6604 Red. masses -- 1.1054 1.0808 1.0904 Frc consts -- 1.4680 1.4396 1.4719 IR Inten -- 3.5592 1.0667 25.5154 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 -0.02 0.03 -0.01 0.02 -0.02 0.02 0.01 2 1 -0.01 -0.01 0.26 -0.20 -0.07 -0.29 0.29 0.12 -0.17 3 1 -0.14 -0.35 0.23 -0.25 0.27 -0.02 -0.13 -0.17 0.13 4 1 -0.36 -0.04 -0.21 0.01 -0.04 -0.02 0.09 -0.34 -0.19 5 6 0.00 0.00 0.04 -0.01 0.00 0.03 -0.02 -0.03 -0.04 6 6 -0.02 -0.04 -0.03 -0.03 -0.01 -0.02 0.00 0.01 0.01 7 6 -0.01 0.04 0.02 0.01 0.04 -0.02 0.03 -0.01 0.01 8 1 0.05 0.03 -0.15 0.06 0.05 -0.12 0.30 0.09 0.20 9 1 0.01 0.04 -0.17 0.00 0.04 -0.14 -0.04 0.31 0.21 10 1 -0.03 0.14 0.06 0.23 -0.08 0.05 0.03 -0.14 -0.06 11 1 -0.01 0.30 0.09 -0.01 0.18 0.28 0.00 -0.02 -0.01 12 1 0.25 0.07 0.24 0.25 0.08 -0.04 0.01 0.01 -0.16 13 1 -0.01 -0.18 -0.27 0.01 0.03 0.31 0.01 0.27 -0.19 14 1 -0.09 -0.09 -0.09 0.09 -0.33 -0.18 -0.35 -0.03 -0.15 15 1 0.27 -0.22 0.04 -0.32 -0.17 0.24 -0.09 -0.16 0.13 16 7 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.02 0.03 17 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 -0.01 -0.04 -0.03 0.00 -0.05 0.00 0.00 0.01 34 35 36 A A A Frequencies -- 1521.4110 1530.1824 1540.4275 Red. masses -- 1.0548 1.0763 1.0730 Frc consts -- 1.4386 1.4848 1.5002 IR Inten -- 33.0606 17.1715 51.1167 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.01 0.00 -0.02 0.01 -0.02 0.01 2 1 0.17 0.06 0.02 -0.05 -0.04 0.35 -0.20 -0.07 -0.18 3 1 -0.03 -0.19 0.11 0.15 -0.18 0.02 -0.05 0.32 -0.13 4 1 -0.05 -0.15 -0.13 -0.20 0.21 0.04 0.16 0.10 0.14 5 6 0.00 0.00 0.00 -0.03 -0.05 -0.03 -0.02 -0.03 -0.03 6 6 -0.02 0.02 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 7 6 -0.02 -0.01 0.00 0.00 0.01 -0.02 -0.02 0.00 0.01 8 1 -0.05 -0.02 0.09 0.43 0.14 0.08 0.32 0.11 0.04 9 1 0.01 -0.03 -0.09 -0.05 0.45 0.13 -0.03 0.33 0.09 10 1 0.43 -0.31 0.02 0.04 0.10 0.07 -0.08 -0.12 -0.09 11 1 -0.02 -0.09 0.39 0.00 -0.11 0.02 0.00 0.28 -0.02 12 1 0.06 0.02 -0.39 -0.11 -0.04 0.06 0.28 0.09 -0.02 13 1 -0.01 -0.24 0.06 0.00 -0.05 0.34 -0.01 -0.23 -0.20 14 1 0.25 0.12 0.18 0.26 -0.11 0.03 0.05 0.21 0.14 15 1 0.17 0.17 -0.17 -0.20 0.09 0.02 0.34 0.07 -0.18 16 7 -0.04 0.03 0.00 0.00 0.00 -0.02 -0.02 -0.03 0.03 17 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 18 1 -0.02 -0.02 -0.01 -0.01 0.00 0.00 0.01 0.00 0.03 37 38 39 A A A Frequencies -- 3074.3822 3085.3743 3088.6169 Red. masses -- 1.0558 1.0316 1.0312 Frc consts -- 5.8796 5.7859 5.7960 IR Inten -- 8.9906 1.8091 2.2452 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 2 1 0.01 -0.04 0.00 0.03 -0.09 -0.01 0.10 -0.33 -0.02 3 1 0.01 0.01 0.02 0.02 0.03 0.05 0.08 0.12 0.24 4 1 0.01 0.02 -0.02 0.02 0.04 -0.06 0.10 0.18 -0.26 5 6 -0.05 -0.05 -0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 6 6 0.00 0.01 0.01 -0.02 -0.02 -0.03 0.00 -0.01 -0.01 7 6 0.00 0.00 0.00 0.01 -0.02 0.00 -0.02 0.03 0.00 8 1 -0.24 0.54 0.04 -0.03 0.07 0.01 -0.03 0.06 0.00 9 1 0.77 0.01 0.06 0.12 0.00 0.01 0.06 0.00 0.00 10 1 0.04 0.05 -0.08 -0.18 -0.23 0.39 -0.06 -0.07 0.12 11 1 -0.13 0.00 0.00 0.53 -0.02 -0.01 0.15 -0.01 0.00 12 1 0.04 -0.12 0.01 -0.17 0.49 -0.02 -0.06 0.16 -0.01 13 1 -0.05 0.00 0.00 -0.29 -0.01 0.00 0.51 0.01 0.00 14 1 0.01 0.02 -0.03 0.08 0.11 -0.19 -0.15 -0.20 0.36 15 1 0.01 0.02 0.03 0.07 0.09 0.17 -0.14 -0.18 -0.33 16 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3094.7138 3146.8384 3182.0659 Red. masses -- 1.0329 1.1151 1.1084 Frc consts -- 5.8286 6.5062 6.6127 IR Inten -- 1.2515 4.2633 0.0185 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 -0.02 0.01 2 1 -0.16 0.49 0.03 0.00 -0.02 0.00 -0.05 0.16 0.01 3 1 -0.13 -0.17 -0.35 0.00 -0.01 -0.01 0.01 0.00 0.02 4 1 -0.15 -0.26 0.38 -0.01 -0.02 0.03 0.05 0.08 -0.13 5 6 -0.01 -0.01 0.00 0.08 -0.06 0.00 0.00 0.00 0.00 6 6 -0.01 -0.01 -0.01 -0.01 0.00 0.00 -0.06 0.02 0.01 7 6 -0.01 0.02 0.00 0.00 0.00 0.00 0.06 0.03 -0.03 8 1 -0.03 0.07 0.00 -0.31 0.73 0.05 0.00 0.00 0.00 9 1 0.12 0.00 0.01 -0.59 -0.01 -0.04 0.00 0.00 0.00 10 1 -0.06 -0.08 0.14 0.00 0.00 0.00 0.06 0.09 -0.14 11 1 0.19 -0.01 0.00 0.05 0.00 0.00 0.49 -0.02 -0.01 12 1 -0.06 0.17 -0.01 0.01 -0.04 0.00 0.10 -0.32 0.02 13 1 0.30 0.01 0.00 0.02 0.00 0.00 -0.51 -0.01 0.00 14 1 -0.08 -0.11 0.20 0.01 0.02 -0.03 -0.17 -0.23 0.43 15 1 -0.08 -0.10 -0.19 0.00 0.00 0.01 -0.03 -0.05 -0.11 16 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 3184.4662 3186.2976 3189.6967 Red. masses -- 1.1086 1.1087 1.1082 Frc consts -- 6.6236 6.6316 6.6432 IR Inten -- 1.1105 0.5201 0.8767 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 -0.05 0.02 0.00 -0.07 0.03 2 1 0.03 -0.09 -0.01 -0.12 0.38 0.03 -0.18 0.54 0.04 3 1 -0.01 -0.01 -0.02 0.01 0.01 0.04 0.03 0.03 0.08 4 1 -0.04 -0.06 0.09 0.12 0.19 -0.30 0.17 0.27 -0.42 5 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.04 -0.06 0.02 0.05 0.03 -0.04 -0.01 -0.04 0.03 7 6 0.05 0.02 -0.02 0.02 0.01 -0.01 -0.02 -0.01 0.01 8 1 -0.02 0.05 0.00 -0.01 0.03 0.00 -0.01 0.03 0.00 9 1 -0.04 0.00 0.00 -0.04 0.00 0.00 -0.01 0.00 0.00 10 1 0.10 0.10 -0.19 -0.23 -0.30 0.52 0.16 0.20 -0.36 11 1 -0.42 0.00 0.01 -0.45 0.02 0.00 0.10 -0.01 0.00 12 1 -0.21 0.61 -0.02 0.05 -0.12 0.00 -0.11 0.30 -0.01 13 1 -0.40 -0.01 0.00 -0.16 0.00 0.00 0.20 0.01 0.00 14 1 -0.12 -0.17 0.32 -0.05 -0.07 0.12 0.05 0.08 -0.14 15 1 -0.03 -0.04 -0.08 -0.01 -0.02 -0.03 0.03 0.04 0.08 16 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3198.9884 3206.2426 3824.6305 Red. masses -- 1.1082 1.1083 1.0678 Frc consts -- 6.6818 6.7127 9.2028 IR Inten -- 0.1522 0.3619 105.1125 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 0.00 -0.03 -0.09 0.00 0.00 0.00 2 1 0.03 -0.09 0.00 -0.08 0.25 0.00 0.00 0.00 0.00 3 1 -0.06 -0.09 -0.18 0.26 0.35 0.71 0.00 0.00 0.00 4 1 0.02 0.04 -0.06 -0.13 -0.23 0.32 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.03 -0.01 -0.09 -0.01 0.00 -0.02 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 10 1 -0.01 -0.01 0.02 -0.01 -0.01 0.02 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.24 0.01 -0.01 0.05 0.00 0.00 0.00 0.00 0.00 14 1 -0.16 -0.21 0.37 -0.04 -0.06 0.10 0.00 0.00 0.00 15 1 0.29 0.37 0.67 0.07 0.09 0.16 0.00 0.00 0.00 16 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.03 -0.03 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.71 0.54 0.45 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 7 and mass 14.00307 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Molecular mass: 90.09189 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 396.39562 673.33985 674.99532 X -0.03336 0.19980 0.97927 Y -0.03977 0.97877 -0.20106 Z 0.99865 0.04566 0.02470 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21850 0.12863 0.12832 Rotational constants (GHZ): 4.55288 2.68028 2.67371 Zero-point vibrational energy 443293.3 (Joules/Mol) 105.94963 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 189.10 308.28 367.54 385.95 413.22 (Kelvin) 491.35 511.27 564.51 624.03 645.86 793.88 1059.66 1206.42 1340.43 1413.48 1486.09 1547.12 1614.85 1629.88 1703.39 1754.14 1835.61 1854.84 1912.74 2010.45 2061.76 2079.11 2089.18 2138.39 2152.38 2160.14 2163.36 2177.82 2188.97 2201.59 2216.33 4423.34 4439.16 4443.83 4452.60 4527.59 4578.28 4581.73 4584.37 4589.26 4602.63 4613.06 5502.78 Zero-point correction= 0.168841 (Hartree/Particle) Thermal correction to Energy= 0.176530 Thermal correction to Enthalpy= 0.177474 Thermal correction to Gibbs Free Energy= 0.138231 Sum of electronic and zero-point Energies= -289.225866 Sum of electronic and thermal Energies= -289.218178 Sum of electronic and thermal Enthalpies= -289.217233 Sum of electronic and thermal Free Energies= -289.256476 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 110.774 28.603 82.593 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.407 Rotational 0.889 2.981 26.691 Vibrational 108.997 22.642 16.495 Vibration 1 0.612 1.922 2.925 Vibration 2 0.644 1.819 2.007 Vibration 3 0.666 1.754 1.693 Vibration 4 0.673 1.732 1.607 Vibration 5 0.684 1.697 1.490 Vibration 6 0.721 1.593 1.205 Vibration 7 0.731 1.564 1.142 Vibration 8 0.760 1.487 0.991 Vibration 9 0.794 1.397 0.847 Vibration 10 0.808 1.363 0.799 Vibration 11 0.907 1.136 0.541 Q Log10(Q) Ln(Q) Total Bot 0.261891D-63 -63.581879 -146.402686 Total V=0 0.120129D+15 14.079647 32.419585 Vib (Bot) 0.512813D-76 -76.290041 -175.664311 Vib (Bot) 1 0.155057D+01 0.190490 0.438619 Vib (Bot) 2 0.925380D+00 -0.033680 -0.077551 Vib (Bot) 3 0.762025D+00 -0.118031 -0.271776 Vib (Bot) 4 0.721102D+00 -0.142003 -0.326975 Vib (Bot) 5 0.666863D+00 -0.175963 -0.405170 Vib (Bot) 6 0.543210D+00 -0.265033 -0.610260 Vib (Bot) 7 0.517397D+00 -0.286176 -0.658944 Vib (Bot) 8 0.456802D+00 -0.340272 -0.783504 Vib (Bot) 9 0.400555D+00 -0.397338 -0.914905 Vib (Bot) 10 0.382366D+00 -0.417521 -0.961377 Vib (Bot) 11 0.283928D+00 -0.546791 -1.259033 Vib (V=0) 0.235226D+02 1.371485 3.157961 Vib (V=0) 1 0.212919D+01 0.328214 0.755740 Vib (V=0) 2 0.155182D+01 0.190842 0.439429 Vib (V=0) 3 0.141142D+01 0.149655 0.344594 Vib (V=0) 4 0.137749D+01 0.139088 0.320263 Vib (V=0) 5 0.133349D+01 0.124990 0.287800 Vib (V=0) 6 0.123829D+01 0.092823 0.213734 Vib (V=0) 7 0.121951D+01 0.086187 0.198452 Vib (V=0) 8 0.117725D+01 0.070869 0.163182 Vib (V=0) 9 0.114066D+01 0.057156 0.131606 Vib (V=0) 10 0.112945D+01 0.052866 0.121728 Vib (V=0) 11 0.107499D+01 0.031405 0.072313 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.336112D+08 7.526484 17.330369 Rotational 0.151942D+06 5.181678 11.931255 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001935 0.000000541 -0.000001190 2 1 0.000000186 -0.000000325 -0.000000488 3 1 0.000000544 -0.000000482 -0.000000284 4 1 -0.000000215 -0.000000183 -0.000000093 5 6 0.000000502 0.000001375 0.000000392 6 6 -0.000001915 -0.000000944 -0.000001243 7 6 -0.000001137 0.000000087 0.000000620 8 1 -0.000000090 -0.000000670 -0.000000064 9 1 -0.000000055 -0.000000600 0.000000498 10 1 -0.000000242 0.000000712 -0.000000103 11 1 0.000000198 0.000000513 0.000000576 12 1 -0.000000179 0.000000663 0.000000091 13 1 0.000000725 0.000000246 0.000000546 14 1 0.000000007 0.000000530 0.000000019 15 1 0.000000257 -0.000000157 0.000000074 16 7 0.000002328 -0.000000091 0.000000613 17 8 -0.000000239 -0.000000376 0.000000213 18 1 0.000001260 -0.000000838 -0.000000175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002328 RMS 0.000000733 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001249 RMS 0.000000313 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. ITU= 0 Eigenvalues --- 0.00171 0.00323 0.00369 0.00410 0.00542 Eigenvalues --- 0.04628 0.04757 0.04793 0.04875 0.04928 Eigenvalues --- 0.04933 0.05090 0.05159 0.05248 0.05540 Eigenvalues --- 0.07388 0.09343 0.12526 0.12620 0.13054 Eigenvalues --- 0.13388 0.14024 0.15149 0.16696 0.17049 Eigenvalues --- 0.17160 0.17628 0.18086 0.19279 0.19460 Eigenvalues --- 0.22423 0.28770 0.29088 0.30055 0.32438 Eigenvalues --- 0.33917 0.34369 0.34894 0.35012 0.35044 Eigenvalues --- 0.35122 0.35277 0.35370 0.35599 0.35780 Eigenvalues --- 0.35974 0.46450 0.52570 Angle between quadratic step and forces= 62.56 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000437 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06080 0.00000 0.00000 0.00000 0.00000 2.06080 R2 2.05739 0.00000 0.00000 0.00000 0.00000 2.05739 R3 2.05990 0.00000 0.00000 0.00000 0.00000 2.05990 R4 2.85203 0.00000 0.00000 0.00001 0.00001 2.85204 R5 2.06520 0.00000 0.00000 0.00000 0.00000 2.06520 R6 2.06765 0.00000 0.00000 0.00000 0.00000 2.06765 R7 2.93430 0.00000 0.00000 0.00000 0.00000 2.93430 R8 2.59582 0.00000 0.00000 0.00000 0.00000 2.59582 R9 2.06015 0.00000 0.00000 0.00000 0.00000 2.06015 R10 2.06129 0.00000 0.00000 0.00000 0.00000 2.06129 R11 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R12 2.84180 0.00000 0.00000 -0.00001 -0.00001 2.84179 R13 2.06214 0.00000 0.00000 0.00000 0.00000 2.06214 R14 2.05989 0.00000 0.00000 0.00000 0.00000 2.05989 R15 2.05786 0.00000 0.00000 0.00000 0.00000 2.05786 R16 2.84284 0.00000 0.00000 0.00000 0.00000 2.84284 R17 1.82691 0.00000 0.00000 0.00000 0.00000 1.82691 A1 1.92067 0.00000 0.00000 0.00001 0.00001 1.92068 A2 1.92039 0.00000 0.00000 0.00000 0.00000 1.92039 A3 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A4 1.93281 0.00000 0.00000 0.00000 0.00000 1.93281 A5 1.89314 0.00000 0.00000 0.00000 0.00000 1.89314 A6 1.89751 0.00000 0.00000 0.00000 0.00000 1.89751 A7 1.92553 0.00000 0.00000 0.00001 0.00001 1.92554 A8 1.83246 0.00000 0.00000 0.00000 0.00000 1.83246 A9 1.91741 0.00000 0.00000 0.00000 0.00000 1.91741 A10 1.84943 0.00000 0.00000 0.00000 0.00000 1.84942 A11 2.00114 0.00000 0.00000 0.00000 0.00000 2.00114 A12 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A13 1.91577 0.00000 0.00000 0.00000 0.00000 1.91576 A14 1.91453 0.00000 0.00000 0.00000 0.00000 1.91453 A15 1.90012 0.00000 0.00000 0.00000 0.00000 1.90012 A16 1.92146 0.00000 0.00000 -0.00001 -0.00001 1.92145 A17 1.90714 0.00000 0.00000 0.00000 0.00000 1.90714 A18 1.90462 0.00000 0.00000 0.00000 0.00000 1.90463 A19 1.91481 0.00000 0.00000 0.00000 0.00000 1.91481 A20 1.93019 0.00000 0.00000 0.00000 0.00000 1.93019 A21 1.90356 0.00000 0.00000 0.00000 0.00000 1.90356 A22 1.91763 0.00000 0.00000 0.00000 0.00000 1.91763 A23 1.90055 0.00000 0.00000 0.00000 0.00000 1.90055 A24 1.89671 0.00000 0.00000 0.00000 0.00000 1.89671 A25 1.89794 0.00000 0.00000 0.00000 0.00000 1.89793 A26 1.92224 0.00000 0.00000 0.00000 0.00000 1.92224 A27 1.91289 0.00000 0.00000 0.00000 0.00000 1.91288 A28 1.89224 0.00000 0.00000 0.00000 0.00000 1.89224 A29 1.91608 0.00000 0.00000 0.00000 0.00000 1.91608 A30 1.92219 0.00000 0.00000 0.00000 0.00000 1.92220 A31 1.94499 0.00000 0.00000 0.00000 0.00000 1.94499 D1 -1.10575 0.00000 0.00000 0.00000 0.00000 -1.10575 D2 0.96544 0.00000 0.00000 0.00000 0.00000 0.96544 D3 3.08277 0.00000 0.00000 0.00000 0.00000 3.08278 D4 0.98325 0.00000 0.00000 0.00001 0.00001 0.98325 D5 3.05443 0.00000 0.00000 0.00000 0.00000 3.05444 D6 -1.11142 0.00000 0.00000 0.00001 0.00001 -1.11141 D7 3.08623 0.00000 0.00000 0.00000 0.00000 3.08623 D8 -1.12577 0.00000 0.00000 0.00000 0.00000 -1.12577 D9 0.99156 0.00000 0.00000 0.00000 0.00000 0.99157 D10 1.03912 0.00000 0.00000 0.00000 0.00000 1.03912 D11 -1.05083 0.00000 0.00000 0.00000 0.00000 -1.05084 D12 3.13180 0.00000 0.00000 -0.00001 -0.00001 3.13180 D13 3.07737 0.00000 0.00000 0.00000 0.00000 3.07737 D14 0.98742 0.00000 0.00000 0.00000 0.00000 0.98742 D15 -1.11313 0.00000 0.00000 0.00000 0.00000 -1.11313 D16 -1.02774 0.00000 0.00000 0.00000 0.00000 -1.02774 D17 -3.11769 0.00000 0.00000 0.00000 0.00000 -3.11769 D18 1.06495 0.00000 0.00000 -0.00001 -0.00001 1.06494 D19 2.45563 0.00000 0.00000 0.00000 0.00000 2.45562 D20 0.27570 0.00000 0.00000 -0.00001 -0.00001 0.27569 D21 -1.81324 0.00000 0.00000 -0.00001 -0.00001 -1.81324 D22 1.02852 0.00000 0.00000 -0.00001 -0.00001 1.02852 D23 3.10320 0.00000 0.00000 -0.00001 -0.00001 3.10319 D24 -1.08325 0.00000 0.00000 -0.00001 -0.00001 -1.08325 D25 3.12070 0.00000 0.00000 -0.00001 -0.00001 3.12069 D26 -1.08781 0.00000 0.00000 -0.00001 -0.00001 -1.08782 D27 1.00893 0.00000 0.00000 -0.00001 -0.00001 1.00892 D28 -1.06066 0.00000 0.00000 -0.00001 -0.00001 -1.06067 D29 1.01401 0.00000 0.00000 -0.00001 -0.00001 1.01400 D30 3.11075 0.00000 0.00000 -0.00001 -0.00001 3.11075 D31 3.13368 0.00000 0.00000 -0.00001 -0.00001 3.13367 D32 1.05013 0.00000 0.00000 0.00000 0.00000 1.05013 D33 -1.03215 0.00000 0.00000 -0.00001 -0.00001 -1.03215 D34 -1.06036 0.00000 0.00000 -0.00001 -0.00001 -1.06037 D35 3.13928 0.00000 0.00000 0.00000 0.00000 3.13927 D36 1.05700 0.00000 0.00000 -0.00001 -0.00001 1.05699 D37 1.02816 0.00000 0.00000 -0.00001 -0.00001 1.02816 D38 -1.05538 0.00000 0.00000 0.00000 0.00000 -1.05539 D39 -3.13766 0.00000 0.00000 0.00000 0.00000 -3.13767 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000017 0.000060 YES RMS Displacement 0.000004 0.000040 YES Predicted change in Energy=-2.742057D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0887 -DE/DX = 0.0 ! ! R3 R(1,4) 1.09 -DE/DX = 0.0 ! ! R4 R(1,16) 1.5092 -DE/DX = 0.0 ! ! R5 R(5,8) 1.0929 -DE/DX = 0.0 ! ! R6 R(5,9) 1.0942 -DE/DX = 0.0 ! ! R7 R(5,16) 1.5528 -DE/DX = 0.0 ! ! R8 R(5,17) 1.3736 -DE/DX = 0.0 ! ! R9 R(6,10) 1.0902 -DE/DX = 0.0 ! ! R10 R(6,11) 1.0908 -DE/DX = 0.0 ! ! R11 R(6,12) 1.0907 -DE/DX = 0.0 ! ! R12 R(6,16) 1.5038 -DE/DX = 0.0 ! ! R13 R(7,13) 1.0912 -DE/DX = 0.0 ! ! R14 R(7,14) 1.09 -DE/DX = 0.0 ! ! R15 R(7,15) 1.089 -DE/DX = 0.0 ! ! R16 R(7,16) 1.5044 -DE/DX = 0.0 ! ! R17 R(17,18) 0.9668 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.0465 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.0304 -DE/DX = 0.0 ! ! A3 A(2,1,16) 108.7832 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.7416 -DE/DX = 0.0 ! ! A5 A(3,1,16) 108.469 -DE/DX = 0.0 ! ! A6 A(4,1,16) 108.7195 -DE/DX = 0.0 ! ! A7 A(8,5,9) 110.3248 -DE/DX = 0.0 ! ! A8 A(8,5,16) 104.9924 -DE/DX = 0.0 ! ! A9 A(8,5,17) 109.8592 -DE/DX = 0.0 ! ! A10 A(9,5,16) 105.9644 -DE/DX = 0.0 ! ! A11 A(9,5,17) 114.657 -DE/DX = 0.0 ! ! A12 A(16,5,17) 110.5483 -DE/DX = 0.0 ! ! A13 A(10,6,11) 109.7654 -DE/DX = 0.0 ! ! A14 A(10,6,12) 109.6945 -DE/DX = 0.0 ! ! A15 A(10,6,16) 108.8688 -DE/DX = 0.0 ! ! A16 A(11,6,12) 110.0913 -DE/DX = 0.0 ! ! A17 A(11,6,16) 109.2708 -DE/DX = 0.0 ! ! A18 A(12,6,16) 109.1268 -DE/DX = 0.0 ! ! A19 A(13,7,14) 109.7104 -DE/DX = 0.0 ! ! A20 A(13,7,15) 110.5915 -DE/DX = 0.0 ! ! A21 A(13,7,16) 109.0658 -DE/DX = 0.0 ! ! A22 A(14,7,15) 109.872 -DE/DX = 0.0 ! ! A23 A(14,7,16) 108.8933 -DE/DX = 0.0 ! ! A24 A(15,7,16) 108.6735 -DE/DX = 0.0 ! ! A25 A(1,16,5) 108.7437 -DE/DX = 0.0 ! ! A26 A(1,16,6) 110.136 -DE/DX = 0.0 ! ! A27 A(1,16,7) 109.6003 -DE/DX = 0.0 ! ! A28 A(5,16,6) 108.4173 -DE/DX = 0.0 ! ! A29 A(5,16,7) 109.7831 -DE/DX = 0.0 ! ! A30 A(6,16,7) 110.1335 -DE/DX = 0.0 ! ! A31 A(5,17,18) 111.4399 -DE/DX = 0.0 ! ! D1 D(2,1,16,5) -63.3548 -DE/DX = 0.0 ! ! D2 D(2,1,16,6) 55.3155 -DE/DX = 0.0 ! ! D3 D(2,1,16,7) 176.6298 -DE/DX = 0.0 ! ! D4 D(3,1,16,5) 56.3358 -DE/DX = 0.0 ! ! D5 D(3,1,16,6) 175.0061 -DE/DX = 0.0 ! ! D6 D(3,1,16,7) -63.6796 -DE/DX = 0.0 ! ! D7 D(4,1,16,5) 176.8278 -DE/DX = 0.0 ! ! D8 D(4,1,16,6) -64.502 -DE/DX = 0.0 ! ! D9 D(4,1,16,7) 56.8124 -DE/DX = 0.0 ! ! D10 D(8,5,16,1) 59.5372 -DE/DX = 0.0 ! ! D11 D(8,5,16,6) -60.2084 -DE/DX = 0.0 ! ! D12 D(8,5,16,7) 179.4391 -DE/DX = 0.0 ! ! D13 D(9,5,16,1) 176.3205 -DE/DX = 0.0 ! ! D14 D(9,5,16,6) 56.5749 -DE/DX = 0.0 ! ! D15 D(9,5,16,7) -63.7776 -DE/DX = 0.0 ! ! D16 D(17,5,16,1) -58.8849 -DE/DX = 0.0 ! ! D17 D(17,5,16,6) -178.6305 -DE/DX = 0.0 ! ! D18 D(17,5,16,7) 61.017 -DE/DX = 0.0 ! ! D19 D(8,5,17,18) 140.697 -DE/DX = 0.0 ! ! D20 D(9,5,17,18) 15.7964 -DE/DX = 0.0 ! ! D21 D(16,5,17,18) -103.8909 -DE/DX = 0.0 ! ! D22 D(10,6,16,1) 58.9301 -DE/DX = 0.0 ! ! D23 D(10,6,16,5) 177.8002 -DE/DX = 0.0 ! ! D24 D(10,6,16,7) -62.0656 -DE/DX = 0.0 ! ! D25 D(11,6,16,1) 178.803 -DE/DX = 0.0 ! ! D26 D(11,6,16,5) -62.3269 -DE/DX = 0.0 ! ! D27 D(11,6,16,7) 57.8074 -DE/DX = 0.0 ! ! D28 D(12,6,16,1) -60.7713 -DE/DX = 0.0 ! ! D29 D(12,6,16,5) 58.0988 -DE/DX = 0.0 ! ! D30 D(12,6,16,7) 178.2331 -DE/DX = 0.0 ! ! D31 D(13,7,16,1) 179.5465 -DE/DX = 0.0 ! ! D32 D(13,7,16,5) 60.1681 -DE/DX = 0.0 ! ! D33 D(13,7,16,6) -59.1377 -DE/DX = 0.0 ! ! D34 D(14,7,16,1) -60.7543 -DE/DX = 0.0 ! ! D35 D(14,7,16,5) 179.8672 -DE/DX = 0.0 ! ! D36 D(14,7,16,6) 60.5615 -DE/DX = 0.0 ! ! D37 D(15,7,16,1) 58.9094 -DE/DX = 0.0 ! ! D38 D(15,7,16,5) -60.469 -DE/DX = 0.0 ! ! 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REVOLUTIONS NOT TO GO BY OLD LINES OR OLD LAWS, BUT TO BREAK UP BOTH, AND MAKE NEW ONES. -- A. LINCOLN (1848) Job cpu time: 0 days 0 hours 25 minutes 52.4 seconds. File lengths (MBytes): RWF= 46 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 2 18:02:20 2014.