Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/73082/Gau-30269.inp -scrdir=/home/scan-user-1/run/73082/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 30270. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 26-Feb-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3919535.cx1b/rwf ------------------------------ # opt=calcall b3lyp/6-31g(d,p) ------------------------------ 1/10=4,14=-1,18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=20,19=15/3(3); 2/9=110/2; 7/8=1,9=1,25=1,44=-1/16; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=20,19=15/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99//99; ----------------------------- [N(CH3)4]+ Frequency Analysis ----------------------------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C -0.91107 -0.91449 -0.7824 H -0.4055 -1.86774 -0.93793 H -1.82954 -1.06671 -0.2152 H -1.13722 -0.4503 -1.74253 C 1.27691 0.2208 -0.77404 H 1.03355 0.67636 -1.73415 H 1.92743 0.88185 -0.20095 H 1.76582 -0.74103 -0.93023 C -0.68823 1.32461 0.22371 H -1.60949 1.15396 0.7811 H -0.02355 1.97646 0.791 H -0.91468 1.7727 -0.74401 C 0.32237 -0.63096 1.33278 H 0.98016 0.03688 1.88939 H -0.60572 -0.7861 1.88329 H 0.81876 -1.5861 1.1602 N 0.00002 -0.00001 -0.00005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0902 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0902 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0902 calculate D2E/DX2 analytically ! ! R4 R(1,17) 1.5094 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0902 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.0902 calculate D2E/DX2 analytically ! ! R7 R(5,8) 1.0902 calculate D2E/DX2 analytically ! ! R8 R(5,17) 1.5094 calculate D2E/DX2 analytically ! ! R9 R(9,10) 1.0902 calculate D2E/DX2 analytically ! ! R10 R(9,11) 1.0902 calculate D2E/DX2 analytically ! ! R11 R(9,12) 1.0902 calculate D2E/DX2 analytically ! ! R12 R(9,17) 1.5094 calculate D2E/DX2 analytically ! ! R13 R(13,14) 1.0902 calculate D2E/DX2 analytically ! ! R14 R(13,15) 1.0902 calculate D2E/DX2 analytically ! ! R15 R(13,16) 1.0902 calculate D2E/DX2 analytically ! ! R16 R(13,17) 1.5095 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 110.0502 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 110.0513 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 108.8916 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 110.0542 calculate D2E/DX2 analytically ! ! A5 A(3,1,17) 108.8722 calculate D2E/DX2 analytically ! ! A6 A(4,1,17) 108.8885 calculate D2E/DX2 analytically ! ! A7 A(6,5,7) 110.0444 calculate D2E/DX2 analytically ! ! A8 A(6,5,8) 110.0345 calculate D2E/DX2 analytically ! ! A9 A(6,5,17) 108.8976 calculate D2E/DX2 analytically ! ! A10 A(7,5,8) 110.0399 calculate D2E/DX2 analytically ! ! A11 A(7,5,17) 108.9005 calculate D2E/DX2 analytically ! ! A12 A(8,5,17) 108.8919 calculate D2E/DX2 analytically ! ! A13 A(10,9,11) 110.0451 calculate D2E/DX2 analytically ! ! A14 A(10,9,12) 110.0387 calculate D2E/DX2 analytically ! ! A15 A(10,9,17) 108.8888 calculate D2E/DX2 analytically ! ! A16 A(11,9,12) 110.0465 calculate D2E/DX2 analytically ! ! A17 A(11,9,17) 108.8957 calculate D2E/DX2 analytically ! ! A18 A(12,9,17) 108.8937 calculate D2E/DX2 analytically ! ! A19 A(14,13,15) 110.0609 calculate D2E/DX2 analytically ! ! A20 A(14,13,16) 110.048 calculate D2E/DX2 analytically ! ! A21 A(14,13,17) 108.8814 calculate D2E/DX2 analytically ! ! A22 A(15,13,16) 110.0533 calculate D2E/DX2 analytically ! ! A23 A(15,13,17) 108.8786 calculate D2E/DX2 analytically ! ! A24 A(16,13,17) 108.8858 calculate D2E/DX2 analytically ! ! A25 A(1,17,5) 109.4794 calculate D2E/DX2 analytically ! ! A26 A(1,17,9) 109.4678 calculate D2E/DX2 analytically ! ! A27 A(1,17,13) 109.4701 calculate D2E/DX2 analytically ! ! A28 A(5,17,9) 109.4735 calculate D2E/DX2 analytically ! ! A29 A(5,17,13) 109.467 calculate D2E/DX2 analytically ! ! A30 A(9,17,13) 109.4695 calculate D2E/DX2 analytically ! ! D1 D(2,1,17,5) 60.0339 calculate D2E/DX2 analytically ! ! D2 D(2,1,17,9) -179.9604 calculate D2E/DX2 analytically ! ! D3 D(2,1,17,13) -59.9653 calculate D2E/DX2 analytically ! ! D4 D(3,1,17,5) -179.9708 calculate D2E/DX2 analytically ! ! D5 D(3,1,17,9) -59.9651 calculate D2E/DX2 analytically ! ! D6 D(3,1,17,13) 60.0301 calculate D2E/DX2 analytically ! ! D7 D(4,1,17,5) -59.9725 calculate D2E/DX2 analytically ! ! D8 D(4,1,17,9) 60.0332 calculate D2E/DX2 analytically ! ! D9 D(4,1,17,13) -179.9716 calculate D2E/DX2 analytically ! ! D10 D(6,5,17,1) 59.996 calculate D2E/DX2 analytically ! ! D11 D(6,5,17,9) -60.0062 calculate D2E/DX2 analytically ! ! D12 D(6,5,17,13) 179.9971 calculate D2E/DX2 analytically ! ! D13 D(7,5,17,1) -179.9954 calculate D2E/DX2 analytically ! ! D14 D(7,5,17,9) 60.0024 calculate D2E/DX2 analytically ! ! D15 D(7,5,17,13) -59.9943 calculate D2E/DX2 analytically ! ! D16 D(8,5,17,1) -59.9956 calculate D2E/DX2 analytically ! ! D17 D(8,5,17,9) -179.9978 calculate D2E/DX2 analytically ! ! D18 D(8,5,17,13) 60.0055 calculate D2E/DX2 analytically ! ! D19 D(10,9,17,1) 59.8695 calculate D2E/DX2 analytically ! ! D20 D(10,9,17,5) 179.8787 calculate D2E/DX2 analytically ! ! D21 D(10,9,17,13) -60.126 calculate D2E/DX2 analytically ! ! D22 D(11,9,17,1) 179.8709 calculate D2E/DX2 analytically ! ! D23 D(11,9,17,5) -60.1198 calculate D2E/DX2 analytically ! ! D24 D(11,9,17,13) 59.8754 calculate D2E/DX2 analytically ! ! D25 D(12,9,17,1) -60.123 calculate D2E/DX2 analytically ! ! D26 D(12,9,17,5) 59.8863 calculate D2E/DX2 analytically ! ! D27 D(12,9,17,13) 179.8815 calculate D2E/DX2 analytically ! ! D28 D(14,13,17,1) -179.9958 calculate D2E/DX2 analytically ! ! D29 D(14,13,17,5) 59.9975 calculate D2E/DX2 analytically ! ! D30 D(14,13,17,9) -60.0017 calculate D2E/DX2 analytically ! ! D31 D(15,13,17,1) -59.9899 calculate D2E/DX2 analytically ! ! D32 D(15,13,17,5) -179.9966 calculate D2E/DX2 analytically ! ! D33 D(15,13,17,9) 60.0043 calculate D2E/DX2 analytically ! ! D34 D(16,13,17,1) 60.0095 calculate D2E/DX2 analytically ! ! D35 D(16,13,17,5) -59.9972 calculate D2E/DX2 analytically ! ! D36 D(16,13,17,9) -179.9963 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 92 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.911071 -0.914485 -0.782396 2 1 0 -0.405499 -1.867744 -0.937934 3 1 0 -1.829536 -1.066709 -0.215204 4 1 0 -1.137216 -0.450298 -1.742530 5 6 0 1.276911 0.220798 -0.774035 6 1 0 1.033552 0.676363 -1.734153 7 1 0 1.927434 0.881854 -0.200946 8 1 0 1.765816 -0.741030 -0.930233 9 6 0 -0.688234 1.324614 0.223709 10 1 0 -1.609485 1.153963 0.781100 11 1 0 -0.023552 1.976457 0.790998 12 1 0 -0.914676 1.772698 -0.744006 13 6 0 0.322370 -0.630960 1.332782 14 1 0 0.980156 0.036883 1.889392 15 1 0 -0.605718 -0.786100 1.883289 16 1 0 0.818762 -1.586102 1.160200 17 7 0 0.000015 -0.000006 -0.000047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090182 0.000000 3 H 1.090164 1.786583 0.000000 4 H 1.090169 1.786599 1.786615 0.000000 5 C 2.464995 2.686889 3.408809 2.686329 0.000000 6 H 2.686670 3.029408 3.680051 2.445745 1.090225 7 H 3.409110 3.680491 4.232248 3.680107 1.090232 8 H 2.686572 2.446253 3.680202 3.028522 1.090201 9 C 2.464846 3.408886 2.685822 2.686632 2.464893 10 H 2.685289 3.679045 2.443855 3.027441 3.408889 11 H 3.408930 4.232372 3.678978 3.680781 2.687540 12 H 2.687460 3.680990 3.029659 2.447097 2.685582 13 C 2.464902 2.686183 2.686417 3.408896 2.464816 14 H 3.408855 3.679866 3.679892 4.232194 2.686211 15 H 2.686187 3.028092 2.445433 3.679921 3.408740 16 H 2.686461 2.445466 3.029024 3.679911 2.686271 17 N 1.509443 2.128971 2.128710 2.128921 1.509396 6 7 8 9 10 6 H 0.000000 7 H 1.786610 0.000000 8 H 1.786477 1.786542 0.000000 9 C 2.686634 2.686650 3.408934 0.000000 10 H 3.679707 3.680795 4.232294 1.090188 0.000000 11 H 3.030528 2.447132 3.680925 1.090192 1.786555 12 H 2.444981 3.027558 3.679476 1.090196 1.786488 13 C 3.408953 2.686477 2.686427 2.464880 2.687446 14 H 3.679927 2.445572 3.028646 2.686313 3.030251 15 H 4.232244 3.680077 3.679961 2.686285 2.446674 16 H 3.679968 3.028643 2.445602 3.408859 3.680768 17 N 2.129037 2.129080 2.128947 1.509428 2.128926 11 12 13 14 15 11 H 0.000000 12 H 1.786577 0.000000 13 C 2.685482 3.408945 0.000000 14 H 2.444554 3.679433 1.090189 0.000000 15 H 3.027167 3.680432 1.090171 1.786711 0.000000 16 H 3.679352 4.232298 1.090177 1.786575 1.786618 17 N 2.129017 2.128994 1.509453 2.128853 2.128805 16 17 16 H 0.000000 17 N 2.128901 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.910219 0.916124 -0.781470 2 1 0 0.403198 1.868567 -0.937286 3 1 0 1.827945 1.069781 -0.213469 4 1 0 1.137955 0.452469 -1.741485 5 6 0 -1.275881 -0.222793 -0.775162 6 1 0 -1.030945 -0.677797 -1.735145 7 1 0 -1.925794 -0.885021 -0.202735 8 1 0 -1.766249 0.738247 -0.931623 9 6 0 0.690242 -1.323506 0.224084 10 1 0 1.610731 -1.151416 0.782289 11 1 0 0.026159 -1.976544 0.790699 12 1 0 0.918254 -1.771056 -0.743510 13 6 0 -0.324556 0.630207 1.332608 14 1 0 -0.981707 -0.038818 1.888548 15 1 0 0.602802 0.786799 1.883932 16 1 0 -0.822386 1.584551 1.159755 17 7 0 -0.000015 0.000006 -0.000047 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6176769 4.6173488 4.6172243 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0888977545 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 135 RedAO= T NBF= 135 NBsUse= 135 1.00D-06 NBFU= 135 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=43614093. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.181268121 A.U. after 12 cycles Convg = 0.3345D-08 -V/T = 2.0102 Range of M.O.s used for correlation: 1 135 NBasis= 135 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 135 NOA= 21 NOB= 21 NVA= 114 NVB= 114 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111 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=42965674. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5. 51 vectors produced by pass 0 Test12= 4.43D-15 1.85D-09 XBig12= 2.57D+01 1.85D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 4.43D-15 1.85D-09 XBig12= 7.43D-01 1.82D-01. 51 vectors produced by pass 2 Test12= 4.43D-15 1.85D-09 XBig12= 2.64D-03 9.36D-03. 51 vectors produced by pass 3 Test12= 4.43D-15 1.85D-09 XBig12= 2.53D-06 2.96D-04. 51 vectors produced by pass 4 Test12= 4.43D-15 1.85D-09 XBig12= 1.23D-09 5.80D-06. 8 vectors produced by pass 5 Test12= 4.43D-15 1.85D-09 XBig12= 5.41D-13 1.28D-07. 3 vectors produced by pass 6 Test12= 4.43D-15 1.85D-09 XBig12= 2.34D-16 2.75D-09. Inverted reduced A of dimension 266 with in-core refinement. Isotropic polarizability for W= 0.000000 47.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.64879 -10.41435 -10.41435 -10.41435 -10.41433 Alpha occ. eigenvalues -- -1.19645 -0.92556 -0.92555 -0.92554 -0.80745 Alpha occ. eigenvalues -- -0.69897 -0.69895 -0.69894 -0.62247 -0.62246 Alpha occ. eigenvalues -- -0.58035 -0.58034 -0.58033 -0.57936 -0.57934 Alpha occ. eigenvalues -- -0.57932 Alpha virt. eigenvalues -- -0.13302 -0.06863 -0.06664 -0.06663 -0.06663 Alpha virt. eigenvalues -- -0.02632 -0.02631 -0.02630 -0.01163 -0.01162 Alpha virt. eigenvalues -- -0.00427 -0.00426 -0.00425 0.03885 0.03886 Alpha virt. eigenvalues -- 0.03887 0.29165 0.29165 0.29168 0.29680 Alpha virt. eigenvalues -- 0.29682 0.37132 0.44841 0.44843 0.44845 Alpha virt. eigenvalues -- 0.54823 0.54824 0.54827 0.62478 0.62478 Alpha virt. eigenvalues -- 0.62482 0.67848 0.67852 0.67854 0.67966 Alpha virt. eigenvalues -- 0.73002 0.73116 0.73118 0.73119 0.73825 Alpha virt. eigenvalues -- 0.73825 0.77911 0.77915 0.77917 1.03589 Alpha virt. eigenvalues -- 1.03590 1.27487 1.27498 1.27502 1.30285 Alpha virt. eigenvalues -- 1.30286 1.30287 1.58821 1.61879 1.61880 Alpha virt. eigenvalues -- 1.61881 1.63902 1.63905 1.69271 1.69275 Alpha virt. eigenvalues -- 1.69287 1.82221 1.82224 1.82227 1.83658 Alpha virt. eigenvalues -- 1.86851 1.86852 1.86857 1.90599 1.91312 Alpha virt. eigenvalues -- 1.91314 1.91320 1.92359 1.92361 2.10495 Alpha virt. eigenvalues -- 2.10497 2.10499 2.21815 2.21820 2.21824 Alpha virt. eigenvalues -- 2.40717 2.40722 2.44136 2.44139 2.44142 Alpha virt. eigenvalues -- 2.47232 2.47826 2.47835 2.47848 2.66399 Alpha virt. eigenvalues -- 2.66404 2.66406 2.71261 2.71262 2.75267 Alpha virt. eigenvalues -- 2.75270 2.75274 2.95977 3.03746 3.03757 Alpha virt. eigenvalues -- 3.03763 3.20517 3.20518 3.20522 3.23318 Alpha virt. eigenvalues -- 3.23322 3.23327 3.32445 3.32447 3.96324 Alpha virt. eigenvalues -- 4.31130 4.33171 4.33173 4.33179 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928638 0.390118 0.390121 0.390125 -0.045919 -0.002991 2 H 0.390118 0.499894 -0.023034 -0.023036 -0.002985 -0.000388 3 H 0.390121 -0.023034 0.499938 -0.023031 0.003863 0.000010 4 H 0.390125 -0.023036 -0.023031 0.499885 -0.002989 0.003157 5 C -0.045919 -0.002985 0.003863 -0.002989 4.928797 0.390107 6 H -0.002991 -0.000388 0.000010 0.003157 0.390107 0.499903 7 H 0.003861 0.000010 -0.000192 0.000010 0.390115 -0.023035 8 H -0.002987 0.003153 0.000011 -0.000389 0.390116 -0.023037 9 C -0.045923 0.003862 -0.003004 -0.002978 -0.045919 -0.002999 10 H -0.002998 0.000011 0.003167 -0.000390 0.003862 0.000011 11 H 0.003861 -0.000192 0.000011 0.000010 -0.002984 -0.000387 12 H -0.002981 0.000009 -0.000388 0.003147 -0.002994 0.003160 13 C -0.045916 -0.002992 -0.002992 0.003863 -0.045948 0.003862 14 H 0.003862 0.000011 0.000010 -0.000192 -0.002988 0.000010 15 H -0.002989 -0.000390 0.003158 0.000010 0.003864 -0.000192 16 H -0.002991 0.003157 -0.000389 0.000010 -0.002992 0.000010 17 N 0.240684 -0.028836 -0.028847 -0.028845 0.240686 -0.028833 7 8 9 10 11 12 1 C 0.003861 -0.002987 -0.045923 -0.002998 0.003861 -0.002981 2 H 0.000010 0.003153 0.003862 0.000011 -0.000192 0.000009 3 H -0.000192 0.000011 -0.003004 0.003167 0.000011 -0.000388 4 H 0.000010 -0.000389 -0.002978 -0.000390 0.000010 0.003147 5 C 0.390115 0.390116 -0.045919 0.003862 -0.002984 -0.002994 6 H -0.023035 -0.023037 -0.002999 0.000011 -0.000387 0.003160 7 H 0.499893 -0.023040 -0.002979 0.000010 0.003146 -0.000390 8 H -0.023040 0.499910 0.003862 -0.000192 0.000010 0.000011 9 C -0.002979 0.003862 4.928763 0.390108 0.390120 0.390119 10 H 0.000010 -0.000192 0.390108 0.499930 -0.023034 -0.023043 11 H 0.003146 0.000010 0.390120 -0.023034 0.499876 -0.023033 12 H -0.000390 0.000011 0.390119 -0.023043 -0.023033 0.499890 13 C -0.002990 -0.002993 -0.045930 -0.002990 -0.002992 0.003862 14 H 0.003156 -0.000389 -0.003001 -0.000387 0.003163 0.000011 15 H 0.000010 0.000010 -0.002980 0.003149 -0.000391 0.000010 16 H -0.000389 0.003158 0.003863 0.000010 0.000011 -0.000192 17 N -0.028837 -0.028834 0.240685 -0.028841 -0.028836 -0.028837 13 14 15 16 17 1 C -0.045916 0.003862 -0.002989 -0.002991 0.240684 2 H -0.002992 0.000011 -0.000390 0.003157 -0.028836 3 H -0.002992 0.000010 0.003158 -0.000389 -0.028847 4 H 0.003863 -0.000192 0.000010 0.000010 -0.028845 5 C -0.045948 -0.002988 0.003864 -0.002992 0.240686 6 H 0.003862 0.000010 -0.000192 0.000010 -0.028833 7 H -0.002990 0.003156 0.000010 -0.000389 -0.028837 8 H -0.002993 -0.000389 0.000010 0.003158 -0.028834 9 C -0.045930 -0.003001 -0.002980 0.003863 0.240685 10 H -0.002990 -0.000387 0.003149 0.000010 -0.028841 11 H -0.002992 0.003163 -0.000391 0.000011 -0.028836 12 H 0.003862 0.000011 0.000010 -0.000192 -0.028837 13 C 4.928693 0.390118 0.390125 0.390114 0.240675 14 H 0.390118 0.499902 -0.023021 -0.023038 -0.028842 15 H 0.390125 -0.023021 0.499902 -0.023035 -0.028855 16 H 0.390114 -0.023038 -0.023035 0.499922 -0.028842 17 N 0.240675 -0.028842 -0.028855 -0.028842 6.780333 Mulliken atomic charges: 1 1 C -0.195575 2 H 0.181627 3 H 0.181588 4 H 0.181634 5 C -0.195695 6 H 0.181632 7 H 0.181642 8 H 0.181622 9 C -0.195668 10 H 0.181616 11 H 0.181642 12 H 0.181638 13 C -0.195569 14 H 0.181616 15 H 0.181613 16 H 0.181613 17 N -0.396978 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349276 5 C 0.349201 9 C 0.349228 13 C 0.349273 17 N -0.396978 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 APT atomic charges: 1 1 C 0.190880 2 H 0.049977 3 H 0.049917 4 H 0.049978 5 C 0.190945 6 H 0.049922 7 H 0.050015 8 H 0.049939 9 C 0.190836 10 H 0.049962 11 H 0.049978 12 H 0.049979 13 C 0.190954 14 H 0.049934 15 H 0.049987 16 H 0.049943 17 N -0.363146 Sum of APT charges= 1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.340752 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 C 0.340820 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.340755 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.340818 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 N -0.363146 Sum of APT charges= 1.00000 Electronic spatial extent (au): = 447.1231 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0001 Z= -0.0001 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.8371 YY= -25.8381 ZZ= -25.8389 XY= -0.0001 XZ= 0.0001 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0009 YY= -0.0001 ZZ= -0.0009 XY= -0.0001 XZ= 0.0001 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.3814 YYY= -0.4869 ZZZ= 0.5291 XYY= 0.6637 XXY= -0.0624 XXZ= -0.6177 XZZ= -0.2852 YZZ= 0.5469 YYZ= 0.0847 XYZ= -0.5026 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -175.8400 YYYY= -174.3399 ZZZZ= -174.5149 XXXY= 2.8874 XXXZ= 4.3562 YYYX= -4.0205 YYYZ= -3.2270 ZZZX= -2.4931 ZZZY= 4.7373 XXYY= -56.7103 XXZZ= -56.5319 YYZZ= -58.0054 XXYZ= -1.5134 YYXZ= -1.8614 ZZXY= 1.1311 N-N= 2.130888977545D+02 E-N=-9.116382744505D+02 KE= 2.120117169475D+02 Exact polarizability: 47.617 0.000 47.617 0.000 0.000 47.615 Approx polarizability: 63.540 0.000 63.540 -0.001 0.000 63.539 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002053 0.000001553 0.000059126 2 1 -0.000008975 0.000005238 -0.000003301 3 1 -0.000009428 0.000004178 -0.000029933 4 1 0.000003330 -0.000027375 -0.000019441 5 6 0.000026239 0.000002300 -0.000042325 6 1 -0.000017462 0.000004514 0.000020157 7 1 -0.000042190 -0.000033044 -0.000021306 8 1 0.000006285 -0.000012615 0.000044393 9 6 -0.000038288 0.000020150 0.000016107 10 1 0.000036382 -0.000010425 0.000023109 11 1 0.000012900 -0.000008962 -0.000034162 12 1 0.000032201 -0.000013173 -0.000004293 13 6 0.000031461 -0.000023579 -0.000016527 14 1 -0.000019094 -0.000020401 0.000026098 15 1 -0.000025473 0.000032080 0.000025648 16 1 -0.000014284 0.000034451 -0.000009589 17 7 0.000028450 0.000045109 -0.000033762 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059126 RMS 0.000025165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000055400 RMS 0.000018925 Search for a local minimum. Step number 1 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00153 0.00363 0.00379 0.00389 0.04771 Eigenvalues --- 0.04775 0.04781 0.04866 0.04867 0.04872 Eigenvalues --- 0.04935 0.04938 0.05190 0.05209 0.05247 Eigenvalues --- 0.12622 0.12631 0.12633 0.13128 0.13258 Eigenvalues --- 0.14418 0.16703 0.16753 0.16761 0.18123 Eigenvalues --- 0.18159 0.18177 0.19902 0.19921 0.29014 Eigenvalues --- 0.29060 0.29144 0.32989 0.35038 0.35043 Eigenvalues --- 0.35050 0.35127 0.35143 0.35243 0.35245 Eigenvalues --- 0.35251 0.35622 0.35630 0.35638 0.35733 RFO step: Lambda=-6.42225267D-07 EMin= 1.52883177D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00157670 RMS(Int)= 0.00000215 Iteration 2 RMS(Cart)= 0.00000221 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06015 -0.00001 0.00000 -0.00001 -0.00001 2.06014 R2 2.06011 -0.00001 0.00000 -0.00004 -0.00004 2.06007 R3 2.06012 0.00001 0.00000 0.00003 0.00003 2.06015 R4 2.85243 0.00002 0.00000 0.00001 0.00001 2.85244 R5 2.06023 -0.00001 0.00000 -0.00004 -0.00004 2.06019 R6 2.06024 -0.00005 0.00000 -0.00014 -0.00014 2.06010 R7 2.06018 0.00000 0.00000 -0.00001 -0.00001 2.06017 R8 2.85234 -0.00003 0.00000 -0.00006 -0.00006 2.85229 R9 2.06016 -0.00001 0.00000 -0.00005 -0.00005 2.06011 R10 2.06016 -0.00002 0.00000 -0.00004 -0.00004 2.06013 R11 2.06017 -0.00001 0.00000 -0.00004 -0.00004 2.06014 R12 2.85240 -0.00003 0.00000 -0.00006 -0.00006 2.85235 R13 2.06016 -0.00001 0.00000 -0.00002 -0.00002 2.06014 R14 2.06013 0.00003 0.00000 0.00008 0.00008 2.06020 R15 2.06014 -0.00003 0.00000 -0.00010 -0.00010 2.06004 R16 2.85245 0.00001 0.00000 0.00004 0.00004 2.85249 A1 1.92074 -0.00001 0.00000 0.00005 0.00005 1.92079 A2 1.92076 -0.00002 0.00000 -0.00031 -0.00031 1.92045 A3 1.90052 -0.00001 0.00000 -0.00005 -0.00005 1.90046 A4 1.92081 -0.00002 0.00000 -0.00010 -0.00010 1.92071 A5 1.90018 0.00004 0.00000 0.00029 0.00029 1.90047 A6 1.90046 0.00002 0.00000 0.00012 0.00012 1.90058 A7 1.92064 0.00001 0.00000 -0.00002 -0.00002 1.92062 A8 1.92046 0.00004 0.00000 0.00046 0.00046 1.92093 A9 1.90062 -0.00003 0.00000 -0.00014 -0.00014 1.90048 A10 1.92056 0.00001 0.00000 -0.00008 -0.00008 1.92048 A11 1.90067 -0.00002 0.00000 -0.00020 -0.00020 1.90047 A12 1.90052 -0.00001 0.00000 -0.00002 -0.00002 1.90050 A13 1.92065 0.00001 0.00000 0.00003 0.00003 1.92068 A14 1.92054 0.00004 0.00000 0.00045 0.00045 1.92099 A15 1.90047 -0.00003 0.00000 -0.00011 -0.00011 1.90036 A16 1.92067 0.00001 0.00000 -0.00011 -0.00011 1.92056 A17 1.90059 -0.00002 0.00000 -0.00018 -0.00018 1.90041 A18 1.90055 -0.00002 0.00000 -0.00008 -0.00008 1.90047 A19 1.92092 -0.00003 0.00000 -0.00030 -0.00030 1.92063 A20 1.92070 -0.00001 0.00000 0.00002 0.00002 1.92072 A21 1.90034 0.00006 0.00000 0.00030 0.00030 1.90064 A22 1.92079 0.00002 0.00000 0.00021 0.00021 1.92100 A23 1.90029 -0.00001 0.00000 -0.00009 -0.00009 1.90020 A24 1.90042 -0.00003 0.00000 -0.00014 -0.00014 1.90027 A25 1.91078 -0.00001 0.00000 -0.00009 -0.00009 1.91069 A26 1.91057 0.00003 0.00000 0.00021 0.00021 1.91079 A27 1.91061 -0.00001 0.00000 -0.00021 -0.00021 1.91041 A28 1.91067 -0.00001 0.00000 0.00002 0.00002 1.91069 A29 1.91056 0.00002 0.00000 0.00016 0.00016 1.91072 A30 1.91060 -0.00002 0.00000 -0.00010 -0.00010 1.91050 D1 1.04779 0.00000 0.00000 0.00248 0.00248 1.05027 D2 -3.14090 0.00000 0.00000 0.00258 0.00258 -3.13832 D3 -1.04659 -0.00001 0.00000 0.00246 0.00246 -1.04413 D4 -3.14108 0.00001 0.00000 0.00268 0.00268 -3.13840 D5 -1.04659 0.00001 0.00000 0.00279 0.00279 -1.04380 D6 1.04772 0.00000 0.00000 0.00267 0.00267 1.05039 D7 -1.04672 0.00002 0.00000 0.00281 0.00281 -1.04391 D8 1.04778 0.00002 0.00000 0.00291 0.00291 1.05069 D9 -3.14110 0.00001 0.00000 0.00279 0.00279 -3.13831 D10 1.04713 0.00002 0.00000 -0.00018 -0.00018 1.04694 D11 -1.04731 0.00000 0.00000 -0.00040 -0.00040 -1.04771 D12 3.14154 0.00001 0.00000 -0.00039 -0.00039 3.14115 D13 -3.14151 0.00000 0.00000 -0.00041 -0.00041 3.14126 D14 1.04724 -0.00002 0.00000 -0.00063 -0.00063 1.04661 D15 -1.04710 -0.00001 0.00000 -0.00062 -0.00062 -1.04772 D16 -1.04712 -0.00001 0.00000 -0.00065 -0.00065 -1.04777 D17 -3.14155 -0.00003 0.00000 -0.00087 -0.00087 3.14077 D18 1.04729 -0.00002 0.00000 -0.00085 -0.00085 1.04644 D19 1.04492 0.00002 0.00000 0.00333 0.00333 1.04825 D20 3.13948 0.00001 0.00000 0.00337 0.00337 -3.14034 D21 -1.04940 0.00003 0.00000 0.00352 0.00352 -1.04588 D22 3.13934 0.00001 0.00000 0.00319 0.00319 -3.14065 D23 -1.04929 0.00001 0.00000 0.00323 0.00323 -1.04606 D24 1.04502 0.00002 0.00000 0.00338 0.00338 1.04840 D25 -1.04934 0.00000 0.00000 0.00290 0.00290 -1.04644 D26 1.04521 -0.00001 0.00000 0.00294 0.00294 1.04815 D27 3.13952 0.00001 0.00000 0.00308 0.00308 -3.14058 D28 -3.14152 -0.00001 0.00000 0.00056 0.00056 -3.14096 D29 1.04715 0.00001 0.00000 0.00069 0.00069 1.04785 D30 -1.04723 0.00001 0.00000 0.00063 0.00063 -1.04660 D31 -1.04702 -0.00001 0.00000 0.00033 0.00033 -1.04669 D32 -3.14153 0.00000 0.00000 0.00046 0.00046 -3.14107 D33 1.04727 0.00000 0.00000 0.00040 0.00040 1.04767 D34 1.04736 -0.00001 0.00000 0.00044 0.00044 1.04781 D35 -1.04715 0.00000 0.00000 0.00058 0.00058 -1.04657 D36 -3.14153 0.00000 0.00000 0.00051 0.00051 -3.14101 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.006285 0.001800 NO RMS Displacement 0.001577 0.001200 NO Predicted change in Energy=-3.211126D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.910929 -0.914396 -0.782618 2 1 0 -0.406193 -1.868435 -0.936037 3 1 0 -1.830635 -1.064784 -0.216987 4 1 0 -1.134841 -0.451507 -1.743919 5 6 0 1.276861 0.221049 -0.774071 6 1 0 1.033293 0.676502 -1.734165 7 1 0 1.926972 0.882402 -0.200999 8 1 0 1.766145 -0.740661 -0.929778 9 6 0 -0.688177 1.324630 0.224065 10 1 0 -1.607621 1.154122 0.784426 11 1 0 -0.022035 1.977294 0.788655 12 1 0 -0.917305 1.771522 -0.743548 13 6 0 0.322182 -0.631244 1.332619 14 1 0 0.979408 0.036493 1.889996 15 1 0 -0.606102 -0.786830 1.882749 16 1 0 0.818990 -1.586049 1.159701 17 7 0 0.000017 0.000087 -0.000102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090177 0.000000 3 H 1.090145 1.786595 0.000000 4 H 1.090185 1.786417 1.786550 0.000000 5 C 2.464900 2.687907 3.408847 2.685003 0.000000 6 H 2.686335 3.030814 3.679130 2.444035 1.090203 7 H 3.408877 3.681174 4.232186 3.678942 1.090157 8 H 2.686739 2.447645 3.681026 3.026905 1.090197 9 C 2.465009 3.408961 2.684965 2.688333 2.464861 10 H 2.686964 3.679575 2.444607 3.032177 3.408779 11 H 3.408945 4.232230 3.679210 3.681216 2.685822 12 H 2.686209 3.680702 3.025899 2.447432 2.686868 13 C 2.464744 2.684766 2.687723 3.408857 2.464945 14 H 3.408874 3.679007 3.680832 4.232438 2.686967 15 H 2.685773 3.025787 2.446555 3.680317 3.408821 16 H 2.686325 2.443958 3.031089 3.679083 2.686024 17 N 1.509448 2.128933 2.128915 2.129023 1.509365 6 7 8 9 10 6 H 0.000000 7 H 1.786520 0.000000 8 H 1.786746 1.786426 0.000000 9 C 2.686670 2.686122 3.408883 0.000000 10 H 3.680469 3.679435 4.232138 1.090162 0.000000 11 H 3.028267 2.444756 3.679386 1.090173 1.786536 12 H 2.446472 3.028994 3.680577 1.090177 1.786735 13 C 3.408965 2.686719 2.686157 2.464784 2.685551 14 H 3.680633 2.446569 3.028869 2.686162 3.027226 15 H 4.232142 3.680327 3.679673 2.686305 2.444719 16 H 3.679610 3.028594 2.444935 3.408669 3.679376 17 N 2.128890 2.128848 2.128899 1.509396 2.128798 11 12 13 14 15 11 H 0.000000 12 H 1.786476 0.000000 13 C 2.686792 3.408823 0.000000 14 H 2.445925 3.680135 1.090178 0.000000 15 H 3.029614 3.679599 1.090212 1.786548 0.000000 16 H 3.680002 4.232063 1.090125 1.786535 1.786739 17 N 2.128843 2.128890 1.509474 2.129084 2.128790 16 17 16 H 0.000000 17 N 2.128776 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.262704 0.294323 -0.772892 2 1 0 1.952630 0.838562 -0.127685 3 1 0 1.710777 -0.647928 -1.088819 4 1 0 1.010518 0.898960 -1.644280 5 6 0 -0.634273 1.297011 0.440296 6 1 0 -0.872062 1.891158 -0.442307 7 1 0 -1.544733 1.073594 0.996706 8 1 0 0.068927 1.835960 1.075571 9 6 0 -0.963814 -0.757984 -0.880288 10 1 0 -0.496950 -1.692680 -1.191471 11 1 0 -1.871843 -0.964402 -0.313409 12 1 0 -1.198751 -0.148515 -1.753121 13 6 0 0.335438 -0.833413 1.212896 14 1 0 -0.582278 -1.040962 1.763539 15 1 0 0.792988 -1.766678 0.883917 16 1 0 1.030877 -0.277200 1.841675 17 7 0 -0.000061 0.000073 -0.000056 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6177782 4.6176494 4.6171048 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0912381086 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 135 RedAO= T NBF= 135 NBsUse= 135 1.00D-06 NBFU= 135 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=43614093. SCF Done: E(RB3LYP) = -214.181273296 A.U. after 12 cycles Convg = 0.8138D-09 -V/T = 2.0102 Range of M.O.s used for correlation: 1 135 NBasis= 135 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 135 NOA= 21 NOB= 21 NVA= 114 NVB= 114 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111 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=42965674. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5. 51 vectors produced by pass 0 Test12= 4.43D-15 1.85D-09 XBig12= 2.57D+01 1.46D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 4.43D-15 1.85D-09 XBig12= 7.43D-01 1.89D-01. 51 vectors produced by pass 2 Test12= 4.43D-15 1.85D-09 XBig12= 2.64D-03 9.68D-03. 51 vectors produced by pass 3 Test12= 4.43D-15 1.85D-09 XBig12= 2.53D-06 2.74D-04. 51 vectors produced by pass 4 Test12= 4.43D-15 1.85D-09 XBig12= 1.23D-09 6.33D-06. 8 vectors produced by pass 5 Test12= 4.43D-15 1.85D-09 XBig12= 5.41D-13 1.31D-07. 3 vectors produced by pass 6 Test12= 4.43D-15 1.85D-09 XBig12= 2.38D-16 2.96D-09. Inverted reduced A of dimension 266 with in-core refinement. Isotropic polarizability for W= 0.000000 47.61 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013776 0.000058222 0.000013932 2 1 -0.000015765 0.000029023 -0.000016269 3 1 0.000006542 -0.000031756 -0.000029768 4 1 -0.000030285 -0.000018191 -0.000005982 5 6 -0.000038497 -0.000013773 -0.000023852 6 1 0.000039333 -0.000026590 0.000032110 7 1 0.000005354 0.000004556 0.000009085 8 1 0.000002258 0.000015691 -0.000011744 9 6 -0.000001327 -0.000018145 -0.000046414 10 1 -0.000021006 0.000034806 -0.000015006 11 1 -0.000020643 0.000005024 0.000019662 12 1 0.000002893 0.000037427 0.000009765 13 6 -0.000004065 0.000061423 0.000018100 14 1 -0.000029963 -0.000019666 -0.000022597 15 1 0.000020098 -0.000037152 -0.000020373 16 1 0.000009786 -0.000019890 0.000032543 17 7 0.000061512 -0.000061008 0.000056810 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061512 RMS 0.000028525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000065398 RMS 0.000020773 Search for a local minimum. Step number 2 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. DE= -5.18D-06 DEPred=-3.21D-07 R= 1.61D+01 SS= 1.41D+00 RLast= 1.29D-02 DXNew= 5.0454D-01 3.8589D-02 Trust test= 1.61D+01 RLast= 1.29D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00166 0.00383 0.00388 0.00401 0.04771 Eigenvalues --- 0.04775 0.04781 0.04863 0.04869 0.04875 Eigenvalues --- 0.04941 0.04944 0.05215 0.05230 0.05260 Eigenvalues --- 0.12613 0.12617 0.12628 0.13249 0.13297 Eigenvalues --- 0.14410 0.16758 0.16764 0.16788 0.18133 Eigenvalues --- 0.18164 0.18201 0.19923 0.19929 0.29106 Eigenvalues --- 0.29160 0.29183 0.33014 0.35044 0.35056 Eigenvalues --- 0.35060 0.35146 0.35153 0.35246 0.35252 Eigenvalues --- 0.35260 0.35632 0.35640 0.35646 0.35737 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.12772315D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.42700 0.57300 Iteration 1 RMS(Cart)= 0.00095516 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06014 -0.00003 0.00001 -0.00003 -0.00003 2.06011 R2 2.06007 -0.00001 0.00002 -0.00003 -0.00001 2.06006 R3 2.06015 0.00000 -0.00002 0.00002 0.00000 2.06015 R4 2.85244 0.00001 -0.00001 -0.00001 -0.00002 2.85242 R5 2.06019 -0.00004 0.00002 -0.00007 -0.00005 2.06014 R6 2.06010 0.00001 0.00008 -0.00007 0.00001 2.06011 R7 2.06017 -0.00001 0.00000 -0.00002 -0.00001 2.06016 R8 2.85229 0.00000 0.00003 -0.00004 -0.00001 2.85228 R9 2.06011 0.00000 0.00003 -0.00002 0.00001 2.06012 R10 2.06013 0.00000 0.00002 -0.00002 0.00000 2.06013 R11 2.06014 0.00001 0.00002 -0.00002 0.00000 2.06014 R12 2.85235 0.00007 0.00003 0.00004 0.00008 2.85242 R13 2.06014 -0.00004 0.00001 -0.00006 -0.00005 2.06009 R14 2.06020 -0.00003 -0.00004 0.00001 -0.00003 2.06017 R15 2.06004 0.00002 0.00006 -0.00003 0.00003 2.06007 R16 2.85249 0.00001 -0.00002 0.00000 -0.00002 2.85247 A1 1.92079 -0.00002 -0.00003 -0.00007 -0.00010 1.92069 A2 1.92045 -0.00002 0.00017 -0.00024 -0.00006 1.92039 A3 1.90046 0.00000 0.00003 -0.00002 0.00001 1.90048 A4 1.92071 -0.00004 0.00006 -0.00013 -0.00008 1.92063 A5 1.90047 0.00004 -0.00017 0.00027 0.00010 1.90058 A6 1.90058 0.00005 -0.00007 0.00019 0.00012 1.90071 A7 1.92062 -0.00001 0.00001 -0.00002 -0.00001 1.92061 A8 1.92093 -0.00003 -0.00027 0.00017 -0.00010 1.92083 A9 1.90048 0.00003 0.00008 0.00000 0.00008 1.90056 A10 1.92048 0.00000 0.00005 -0.00005 0.00000 1.92048 A11 1.90047 0.00000 0.00012 -0.00012 0.00000 1.90047 A12 1.90050 0.00002 0.00001 0.00001 0.00003 1.90053 A13 1.92068 -0.00003 -0.00002 -0.00007 -0.00008 1.92059 A14 1.92099 -0.00004 -0.00026 0.00019 -0.00007 1.92092 A15 1.90036 0.00005 0.00006 0.00004 0.00010 1.90046 A16 1.92056 -0.00002 0.00006 -0.00012 -0.00006 1.92051 A17 1.90041 0.00001 0.00010 -0.00008 0.00003 1.90043 A18 1.90047 0.00004 0.00005 0.00004 0.00009 1.90056 A19 1.92063 0.00001 0.00017 -0.00011 0.00007 1.92069 A20 1.92072 -0.00001 -0.00001 -0.00003 -0.00004 1.92068 A21 1.90064 -0.00002 -0.00017 0.00012 -0.00005 1.90059 A22 1.92100 -0.00003 -0.00012 0.00000 -0.00012 1.92088 A23 1.90020 0.00002 0.00005 0.00000 0.00005 1.90026 A24 1.90027 0.00005 0.00008 0.00002 0.00010 1.90037 A25 1.91069 0.00000 0.00005 -0.00007 -0.00002 1.91067 A26 1.91079 -0.00002 -0.00012 0.00004 -0.00008 1.91070 A27 1.91041 0.00002 0.00012 -0.00002 0.00010 1.91051 A28 1.91069 0.00001 -0.00001 0.00000 -0.00002 1.91068 A29 1.91072 -0.00001 -0.00009 0.00007 -0.00002 1.91070 A30 1.91050 0.00001 0.00006 -0.00002 0.00004 1.91054 D1 1.05027 -0.00001 -0.00142 -0.00037 -0.00179 1.04847 D2 -3.13832 -0.00001 -0.00148 -0.00040 -0.00187 -3.14020 D3 -1.04413 0.00000 -0.00141 -0.00041 -0.00182 -1.04595 D4 -3.13840 -0.00002 -0.00154 -0.00030 -0.00184 -3.14024 D5 -1.04380 -0.00002 -0.00160 -0.00032 -0.00192 -1.04572 D6 1.05039 -0.00001 -0.00153 -0.00034 -0.00186 1.04853 D7 -1.04391 -0.00001 -0.00161 -0.00019 -0.00180 -1.04571 D8 1.05069 -0.00001 -0.00167 -0.00021 -0.00188 1.04881 D9 -3.13831 0.00000 -0.00160 -0.00022 -0.00182 -3.14013 D10 1.04694 -0.00001 0.00011 -0.00076 -0.00066 1.04629 D11 -1.04771 0.00001 0.00023 -0.00077 -0.00053 -1.04824 D12 3.14115 0.00000 0.00022 -0.00078 -0.00056 3.14059 D13 3.14126 -0.00001 0.00024 -0.00086 -0.00062 3.14064 D14 1.04661 0.00001 0.00036 -0.00086 -0.00050 1.04611 D15 -1.04772 0.00000 0.00035 -0.00088 -0.00053 -1.04824 D16 -1.04777 -0.00001 0.00037 -0.00097 -0.00060 -1.04837 D17 3.14077 0.00001 0.00050 -0.00098 -0.00048 3.14028 D18 1.04644 0.00000 0.00049 -0.00100 -0.00051 1.04593 D19 1.04825 0.00000 -0.00191 0.00026 -0.00165 1.04660 D20 -3.14034 -0.00001 -0.00193 0.00020 -0.00173 3.14112 D21 -1.04588 -0.00002 -0.00202 0.00027 -0.00174 -1.04762 D22 -3.14065 0.00000 -0.00183 0.00016 -0.00167 3.14086 D23 -1.04606 -0.00001 -0.00185 0.00010 -0.00176 -1.04781 D24 1.04840 -0.00002 -0.00194 0.00017 -0.00177 1.04663 D25 -1.04644 -0.00001 -0.00166 -0.00001 -0.00167 -1.04812 D26 1.04815 -0.00001 -0.00168 -0.00007 -0.00175 1.04640 D27 -3.14058 -0.00002 -0.00177 0.00000 -0.00177 3.14084 D28 -3.14096 0.00001 -0.00032 0.00071 0.00039 -3.14057 D29 1.04785 0.00001 -0.00040 0.00076 0.00037 1.04821 D30 -1.04660 0.00000 -0.00036 0.00074 0.00037 -1.04622 D31 -1.04669 0.00002 -0.00019 0.00066 0.00047 -1.04622 D32 -3.14107 0.00001 -0.00026 0.00071 0.00044 -3.14063 D33 1.04767 0.00001 -0.00023 0.00068 0.00045 1.04812 D34 1.04781 0.00001 -0.00025 0.00067 0.00041 1.04822 D35 -1.04657 0.00001 -0.00033 0.00072 0.00039 -1.04619 D36 -3.14101 0.00000 -0.00029 0.00069 0.00039 -3.14062 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.003195 0.001800 NO RMS Displacement 0.000955 0.001200 YES Predicted change in Energy=-3.567831D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.911071 -0.914343 -0.782491 2 1 0 -0.405760 -1.867806 -0.937484 3 1 0 -1.830024 -1.066167 -0.216033 4 1 0 -1.136532 -0.450738 -1.743085 5 6 0 1.276842 0.220806 -0.774128 6 1 0 1.033302 0.675620 -1.734502 7 1 0 1.926822 0.882612 -0.201419 8 1 0 1.766319 -0.740884 -0.929303 9 6 0 -0.688066 1.324723 0.223932 10 1 0 -1.608418 1.154285 0.782832 11 1 0 -0.022563 1.976816 0.789935 12 1 0 -0.915636 1.772390 -0.743692 13 6 0 0.322238 -0.631131 1.332702 14 1 0 0.979236 0.036817 1.890043 15 1 0 -0.606016 -0.787015 1.882767 16 1 0 0.819329 -1.585840 1.159976 17 7 0 0.000026 0.000051 -0.000065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090162 0.000000 3 H 1.090138 1.786518 0.000000 4 H 1.090185 1.786366 1.786498 0.000000 5 C 2.464872 2.687031 3.408869 2.685930 0.000000 6 H 2.686055 3.029052 3.679430 2.444777 1.090177 7 H 3.408860 3.680697 4.232239 3.679496 1.090164 8 H 2.687017 2.447028 3.680794 3.028691 1.090190 9 C 2.464961 3.408933 2.685887 2.687478 2.464877 10 H 2.686216 3.679525 2.444841 3.029692 3.408847 11 H 3.408925 4.232249 3.679487 3.681051 2.686693 12 H 2.687017 3.680836 3.028520 2.447423 2.686131 13 C 2.464813 2.685720 2.687018 3.408962 2.464914 14 H 3.408871 3.679771 3.680227 4.232470 2.687048 15 H 2.685680 3.026884 2.445626 3.679856 3.408805 16 H 2.686702 2.445340 3.030269 3.679893 2.685898 17 N 1.509438 2.128921 2.128977 2.129106 1.509360 6 7 8 9 10 6 H 0.000000 7 H 1.786496 0.000000 8 H 1.786657 1.786426 0.000000 9 C 2.686988 2.685894 3.408913 0.000000 10 H 3.680323 3.679739 4.232248 1.090168 0.000000 11 H 3.029974 2.445438 3.679914 1.090174 1.786489 12 H 2.446011 3.027430 3.680201 1.090178 1.786694 13 C 3.408951 2.686938 2.685905 2.464842 2.686540 14 H 3.680804 2.446937 3.028701 2.685986 3.028300 15 H 4.232174 3.680591 3.679380 2.686616 2.446081 16 H 3.679401 3.028728 2.444551 3.408782 3.680282 17 N 2.128926 2.128850 2.128910 1.509437 2.128914 11 12 13 14 15 11 H 0.000000 12 H 1.786443 0.000000 13 C 2.686050 3.408908 0.000000 14 H 2.444879 3.679580 1.090151 0.000000 15 H 3.028772 3.680313 1.090195 1.786554 0.000000 16 H 3.679433 4.232229 1.090140 1.786501 1.786661 17 N 2.128899 2.128991 1.509463 2.129017 2.128806 16 17 16 H 0.000000 17 N 2.128850 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.289394 -0.196672 -0.759714 2 1 0 2.123713 0.089265 -0.118929 3 1 0 1.376815 -1.246275 -1.040949 4 1 0 1.272478 0.429146 -1.652221 5 6 0 -0.135303 1.450670 0.394451 6 1 0 -0.141092 2.062767 -0.507652 7 1 0 -1.069276 1.582114 0.941145 8 1 0 0.709382 1.724772 1.026818 9 6 0 -1.164926 -0.394175 -0.875212 10 1 0 -1.057489 -1.442419 -1.154693 11 1 0 -2.090310 -0.249182 -0.317430 12 1 0 -1.164330 0.232604 -1.767197 13 6 0 0.010842 -0.859890 1.240474 14 1 0 -0.924140 -0.711567 1.781065 15 1 0 0.109820 -1.904499 0.944636 16 1 0 0.854477 -0.566785 1.865593 17 7 0 -0.000013 0.000066 -0.000025 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6176085 4.6174989 4.6172062 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0899869084 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 135 RedAO= T NBF= 135 NBsUse= 135 1.00D-06 NBFU= 135 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=43614093. SCF Done: E(RB3LYP) = -214.181259454 A.U. after 10 cycles Convg = 0.2624D-08 -V/T = 2.0102 Range of M.O.s used for correlation: 1 135 NBasis= 135 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 135 NOA= 21 NOB= 21 NVA= 114 NVB= 114 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111 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=42965674. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5. 51 vectors produced by pass 0 Test12= 4.43D-15 1.85D-09 XBig12= 2.57D+01 1.86D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 4.43D-15 1.85D-09 XBig12= 7.42D-01 1.86D-01. 51 vectors produced by pass 2 Test12= 4.43D-15 1.85D-09 XBig12= 2.63D-03 9.59D-03. 51 vectors produced by pass 3 Test12= 4.43D-15 1.85D-09 XBig12= 2.53D-06 3.00D-04. 51 vectors produced by pass 4 Test12= 4.43D-15 1.85D-09 XBig12= 1.23D-09 6.40D-06. 8 vectors produced by pass 5 Test12= 4.43D-15 1.85D-09 XBig12= 5.42D-13 1.30D-07. 3 vectors produced by pass 6 Test12= 4.43D-15 1.85D-09 XBig12= 2.39D-16 2.84D-09. Inverted reduced A of dimension 266 with in-core refinement. Isotropic polarizability for W= 0.000000 47.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000039826 0.000021549 -0.000037232 2 1 0.000025856 -0.000017456 0.000016949 3 1 -0.000029052 -0.000009262 0.000003482 4 1 -0.000039188 -0.000001901 -0.000003851 5 6 0.000040485 0.000000879 -0.000059734 6 1 0.000006073 0.000002406 -0.000007709 7 1 -0.000007107 0.000005310 0.000040125 8 1 -0.000003991 0.000007568 0.000002349 9 6 -0.000001954 0.000009573 -0.000027701 10 1 0.000011934 -0.000001416 -0.000009486 11 1 0.000003400 0.000017180 0.000012714 12 1 0.000003966 0.000004189 0.000010626 13 6 -0.000036456 0.000017854 0.000015121 14 1 -0.000001884 0.000022951 -0.000063184 15 1 0.000013774 -0.000026385 -0.000036878 16 1 -0.000030515 -0.000023917 0.000005805 17 7 0.000004835 -0.000029121 0.000138602 ------------------------------------------------------------------- Cartesian Forces: Max 0.000138602 RMS 0.000030113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000091446 RMS 0.000021576 Search for a local minimum. Step number 3 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. DE= 1.38D-05 DEPred=-3.57D-07 R=-3.88D+01 Trust test=-3.88D+01 RLast= 7.87D-03 DXMaxT set to 1.50D-01 ITU= -1 1 0 Eigenvalues --- 0.00145 0.00361 0.00372 0.00387 0.04768 Eigenvalues --- 0.04772 0.04779 0.04864 0.04866 0.04869 Eigenvalues --- 0.04932 0.04935 0.05194 0.05208 0.05231 Eigenvalues --- 0.12613 0.12638 0.12666 0.13141 0.13280 Eigenvalues --- 0.14433 0.16731 0.16735 0.16760 0.18141 Eigenvalues --- 0.18163 0.18205 0.19907 0.19915 0.29011 Eigenvalues --- 0.29068 0.29098 0.32991 0.35038 0.35046 Eigenvalues --- 0.35056 0.35132 0.35142 0.35240 0.35253 Eigenvalues --- 0.35260 0.35625 0.35630 0.35640 0.35736 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-9.01736398D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.30859 0.25319 0.43822 Iteration 1 RMS(Cart)= 0.00026042 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06011 0.00002 0.00002 0.00000 0.00002 2.06013 R2 2.06006 0.00003 0.00002 0.00001 0.00003 2.06010 R3 2.06015 0.00001 -0.00001 0.00002 0.00001 2.06016 R4 2.85242 0.00002 0.00001 0.00001 0.00001 2.85244 R5 2.06014 0.00001 0.00005 -0.00004 0.00001 2.06014 R6 2.06011 0.00002 0.00005 -0.00004 0.00001 2.06012 R7 2.06016 -0.00001 0.00001 -0.00002 -0.00001 2.06015 R8 2.85228 0.00005 0.00003 0.00005 0.00008 2.85235 R9 2.06012 -0.00001 0.00001 -0.00003 -0.00001 2.06011 R10 2.06013 0.00002 0.00001 0.00000 0.00002 2.06015 R11 2.06014 -0.00001 0.00001 -0.00002 -0.00001 2.06013 R12 2.85242 0.00002 -0.00003 0.00003 0.00000 2.85243 R13 2.06009 -0.00002 0.00004 -0.00006 -0.00001 2.06007 R14 2.06017 -0.00003 -0.00001 -0.00001 -0.00002 2.06015 R15 2.06007 0.00001 0.00002 -0.00002 0.00001 2.06007 R16 2.85247 -0.00008 0.00000 -0.00008 -0.00008 2.85239 A1 1.92069 0.00000 0.00004 -0.00006 -0.00002 1.92067 A2 1.92039 0.00001 0.00018 -0.00009 0.00008 1.92047 A3 1.90048 -0.00004 0.00002 -0.00009 -0.00007 1.90041 A4 1.92063 -0.00003 0.00010 -0.00017 -0.00007 1.92056 A5 1.90058 0.00001 -0.00020 0.00019 -0.00001 1.90057 A6 1.90071 0.00005 -0.00014 0.00023 0.00009 1.90079 A7 1.92061 0.00002 0.00002 0.00004 0.00005 1.92066 A8 1.92083 0.00000 -0.00014 0.00016 0.00003 1.92086 A9 1.90056 0.00002 0.00001 0.00000 0.00001 1.90057 A10 1.92048 0.00001 0.00004 -0.00002 0.00002 1.92049 A11 1.90047 -0.00005 0.00009 -0.00019 -0.00010 1.90037 A12 1.90053 0.00000 -0.00001 0.00000 -0.00001 1.90052 A13 1.92059 0.00000 0.00005 -0.00005 -0.00001 1.92059 A14 1.92092 0.00000 -0.00015 0.00016 0.00001 1.92093 A15 1.90046 -0.00001 -0.00002 0.00000 -0.00002 1.90044 A16 1.92051 -0.00001 0.00009 -0.00009 0.00000 1.92050 A17 1.90043 0.00001 0.00006 -0.00004 0.00002 1.90045 A18 1.90056 0.00001 -0.00002 0.00003 0.00001 1.90056 A19 1.92069 0.00005 0.00009 0.00005 0.00013 1.92083 A20 1.92068 0.00004 0.00002 0.00005 0.00007 1.92075 A21 1.90059 -0.00009 -0.00010 -0.00003 -0.00013 1.90046 A22 1.92088 -0.00002 -0.00001 -0.00008 -0.00009 1.92079 A23 1.90026 0.00000 0.00000 0.00000 0.00000 1.90025 A24 1.90037 0.00002 -0.00001 0.00002 0.00002 1.90039 A25 1.91067 0.00001 0.00005 -0.00004 0.00001 1.91068 A26 1.91070 0.00002 -0.00003 0.00009 0.00005 1.91075 A27 1.91051 -0.00002 0.00002 -0.00006 -0.00004 1.91047 A28 1.91068 -0.00002 0.00000 -0.00006 -0.00006 1.91062 A29 1.91070 0.00001 -0.00005 0.00007 0.00002 1.91071 A30 1.91054 0.00001 0.00002 0.00000 0.00002 1.91056 D1 1.04847 0.00001 0.00015 -0.00049 -0.00033 1.04814 D2 -3.14020 0.00000 0.00016 -0.00053 -0.00037 -3.14056 D3 -1.04595 0.00001 0.00018 -0.00051 -0.00033 -1.04628 D4 -3.14024 0.00000 0.00010 -0.00050 -0.00040 -3.14064 D5 -1.04572 -0.00001 0.00011 -0.00055 -0.00044 -1.04616 D6 1.04853 -0.00001 0.00012 -0.00052 -0.00040 1.04812 D7 -1.04571 0.00000 0.00001 -0.00045 -0.00044 -1.04615 D8 1.04881 -0.00002 0.00002 -0.00050 -0.00048 1.04833 D9 -3.14013 -0.00001 0.00004 -0.00048 -0.00044 -3.14057 D10 1.04629 0.00001 0.00053 -0.00055 -0.00002 1.04627 D11 -1.04824 0.00000 0.00055 -0.00060 -0.00005 -1.04829 D12 3.14059 0.00000 0.00056 -0.00061 -0.00005 3.14054 D13 3.14064 0.00001 0.00061 -0.00062 -0.00001 3.14063 D14 1.04611 0.00000 0.00062 -0.00066 -0.00004 1.04607 D15 -1.04824 0.00000 0.00063 -0.00067 -0.00004 -1.04828 D16 -1.04837 0.00001 0.00070 -0.00075 -0.00005 -1.04842 D17 3.14028 -0.00001 0.00071 -0.00080 -0.00008 3.14020 D18 1.04593 -0.00001 0.00072 -0.00081 -0.00008 1.04585 D19 1.04660 -0.00001 -0.00032 0.00020 -0.00013 1.04648 D20 3.14112 0.00000 -0.00028 0.00016 -0.00012 3.14100 D21 -1.04762 0.00000 -0.00034 0.00021 -0.00012 -1.04775 D22 3.14086 -0.00001 -0.00024 0.00010 -0.00014 3.14072 D23 -1.04781 0.00000 -0.00020 0.00007 -0.00013 -1.04795 D24 1.04663 0.00000 -0.00026 0.00012 -0.00014 1.04650 D25 -1.04812 -0.00001 -0.00011 -0.00001 -0.00013 -1.04824 D26 1.04640 0.00000 -0.00007 -0.00005 -0.00012 1.04627 D27 3.14084 0.00001 -0.00013 0.00000 -0.00013 3.14072 D28 -3.14057 -0.00001 -0.00052 -0.00006 -0.00057 -3.14114 D29 1.04821 -0.00001 -0.00056 -0.00001 -0.00057 1.04765 D30 -1.04622 0.00000 -0.00054 0.00002 -0.00052 -1.04674 D31 -1.04622 0.00000 -0.00047 -0.00002 -0.00049 -1.04671 D32 -3.14063 0.00000 -0.00051 0.00003 -0.00048 -3.14111 D33 1.04812 0.00001 -0.00049 0.00005 -0.00043 1.04769 D34 1.04822 -0.00001 -0.00048 -0.00011 -0.00059 1.04763 D35 -1.04619 -0.00001 -0.00052 -0.00006 -0.00058 -1.04677 D36 -3.14062 0.00000 -0.00050 -0.00004 -0.00053 -3.14115 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.001059 0.001800 YES RMS Displacement 0.000260 0.001200 YES Predicted change in Energy=-8.244322D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0902 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0901 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0902 -DE/DX = 0.0 ! ! R4 R(1,17) 1.5094 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0902 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0902 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0902 -DE/DX = 0.0 ! ! R8 R(5,17) 1.5094 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0902 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0902 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0902 -DE/DX = 0.0 ! ! R12 R(9,17) 1.5094 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0902 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0902 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0901 -DE/DX = 0.0 ! ! R16 R(13,17) 1.5095 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 110.0477 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.0303 -DE/DX = 0.0 ! ! A3 A(2,1,17) 108.8892 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.0441 -DE/DX = 0.0 ! ! A5 A(3,1,17) 108.895 -DE/DX = 0.0 ! ! A6 A(4,1,17) 108.9024 -DE/DX = 0.0 ! ! A7 A(6,5,7) 110.0426 -DE/DX = 0.0 ! ! A8 A(6,5,8) 110.0555 -DE/DX = 0.0 ! ! A9 A(6,5,17) 108.8941 -DE/DX = 0.0 ! ! A10 A(7,5,8) 110.0352 -DE/DX = 0.0 ! ! A11 A(7,5,17) 108.8889 -DE/DX = 0.0 ! ! A12 A(8,5,17) 108.8922 -DE/DX = 0.0 ! ! A13 A(10,9,11) 110.0419 -DE/DX = 0.0 ! ! A14 A(10,9,12) 110.0604 -DE/DX = 0.0 ! ! A15 A(10,9,17) 108.8884 -DE/DX = 0.0 ! ! A16 A(11,9,12) 110.037 -DE/DX = 0.0 ! ! A17 A(11,9,17) 108.8869 -DE/DX = 0.0 ! ! A18 A(12,9,17) 108.8938 -DE/DX = 0.0 ! ! A19 A(14,13,15) 110.0475 -DE/DX = 0.0001 ! ! A20 A(14,13,16) 110.0469 -DE/DX = 0.0 ! ! A21 A(14,13,17) 108.8957 -DE/DX = -0.0001 ! ! A22 A(15,13,16) 110.0582 -DE/DX = 0.0 ! ! A23 A(15,13,17) 108.8766 -DE/DX = 0.0 ! ! A24 A(16,13,17) 108.8833 -DE/DX = 0.0 ! ! A25 A(1,17,5) 109.4735 -DE/DX = 0.0 ! ! A26 A(1,17,9) 109.4752 -DE/DX = 0.0 ! ! A27 A(1,17,13) 109.464 -DE/DX = 0.0 ! ! A28 A(5,17,9) 109.4738 -DE/DX = 0.0 ! ! A29 A(5,17,13) 109.4748 -DE/DX = 0.0 ! ! A30 A(9,17,13) 109.466 -DE/DX = 0.0 ! ! D1 D(2,1,17,5) 60.0731 -DE/DX = 0.0 ! ! D2 D(2,1,17,9) -179.9199 -DE/DX = 0.0 ! ! D3 D(2,1,17,13) -59.9284 -DE/DX = 0.0 ! ! D4 D(3,1,17,5) -179.9225 -DE/DX = 0.0 ! ! D5 D(3,1,17,9) -59.9155 -DE/DX = 0.0 ! ! D6 D(3,1,17,13) 60.0761 -DE/DX = 0.0 ! ! D7 D(4,1,17,5) -59.9146 -DE/DX = 0.0 ! ! D8 D(4,1,17,9) 60.0924 -DE/DX = 0.0 ! ! D9 D(4,1,17,13) -179.916 -DE/DX = 0.0 ! ! D10 D(6,5,17,1) 59.9479 -DE/DX = 0.0 ! ! D11 D(6,5,17,9) -60.06 -DE/DX = 0.0 ! ! D12 D(6,5,17,13) 179.9426 -DE/DX = 0.0 ! ! D13 D(7,5,17,1) 179.9454 -DE/DX = 0.0 ! ! D14 D(7,5,17,9) 59.9376 -DE/DX = 0.0 ! ! D15 D(7,5,17,13) -60.0598 -DE/DX = 0.0 ! ! D16 D(8,5,17,1) -60.0672 -DE/DX = 0.0 ! ! D17 D(8,5,17,9) 179.925 -DE/DX = 0.0 ! ! D18 D(8,5,17,13) 59.9276 -DE/DX = 0.0 ! ! D19 D(10,9,17,1) 59.966 -DE/DX = 0.0 ! ! D20 D(10,9,17,5) 179.9728 -DE/DX = 0.0 ! ! D21 D(10,9,17,13) -60.0244 -DE/DX = 0.0 ! ! D22 D(11,9,17,1) 179.9581 -DE/DX = 0.0 ! ! D23 D(11,9,17,5) -60.0351 -DE/DX = 0.0 ! ! D24 D(11,9,17,13) 59.9677 -DE/DX = 0.0 ! ! D25 D(12,9,17,1) -60.0526 -DE/DX = 0.0 ! ! D26 D(12,9,17,5) 59.9541 -DE/DX = 0.0 ! ! D27 D(12,9,17,13) 179.957 -DE/DX = 0.0 ! ! D28 D(14,13,17,1) -179.9413 -DE/DX = 0.0 ! ! D29 D(14,13,17,5) 60.0582 -DE/DX = 0.0 ! ! D30 D(14,13,17,9) -59.9441 -DE/DX = 0.0 ! ! D31 D(15,13,17,1) -59.9442 -DE/DX = 0.0 ! ! D32 D(15,13,17,5) -179.9447 -DE/DX = 0.0 ! ! D33 D(15,13,17,9) 60.053 -DE/DX = 0.0 ! ! D34 D(16,13,17,1) 60.0585 -DE/DX = 0.0 ! ! D35 D(16,13,17,5) -59.9421 -DE/DX = 0.0 ! ! D36 D(16,13,17,9) -179.9443 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.911071 -0.914343 -0.782491 2 1 0 -0.405760 -1.867806 -0.937484 3 1 0 -1.830024 -1.066167 -0.216033 4 1 0 -1.136532 -0.450738 -1.743085 5 6 0 1.276842 0.220806 -0.774128 6 1 0 1.033302 0.675620 -1.734502 7 1 0 1.926822 0.882612 -0.201419 8 1 0 1.766319 -0.740884 -0.929303 9 6 0 -0.688066 1.324723 0.223932 10 1 0 -1.608418 1.154285 0.782832 11 1 0 -0.022563 1.976816 0.789935 12 1 0 -0.915636 1.772390 -0.743692 13 6 0 0.322238 -0.631131 1.332702 14 1 0 0.979236 0.036817 1.890043 15 1 0 -0.606016 -0.787015 1.882767 16 1 0 0.819329 -1.585840 1.159976 17 7 0 0.000026 0.000051 -0.000065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090162 0.000000 3 H 1.090138 1.786518 0.000000 4 H 1.090185 1.786366 1.786498 0.000000 5 C 2.464872 2.687031 3.408869 2.685930 0.000000 6 H 2.686055 3.029052 3.679430 2.444777 1.090177 7 H 3.408860 3.680697 4.232239 3.679496 1.090164 8 H 2.687017 2.447028 3.680794 3.028691 1.090190 9 C 2.464961 3.408933 2.685887 2.687478 2.464877 10 H 2.686216 3.679525 2.444841 3.029692 3.408847 11 H 3.408925 4.232249 3.679487 3.681051 2.686693 12 H 2.687017 3.680836 3.028520 2.447423 2.686131 13 C 2.464813 2.685720 2.687018 3.408962 2.464914 14 H 3.408871 3.679771 3.680227 4.232470 2.687048 15 H 2.685680 3.026884 2.445626 3.679856 3.408805 16 H 2.686702 2.445340 3.030269 3.679893 2.685898 17 N 1.509438 2.128921 2.128977 2.129106 1.509360 6 7 8 9 10 6 H 0.000000 7 H 1.786496 0.000000 8 H 1.786657 1.786426 0.000000 9 C 2.686988 2.685894 3.408913 0.000000 10 H 3.680323 3.679739 4.232248 1.090168 0.000000 11 H 3.029974 2.445438 3.679914 1.090174 1.786489 12 H 2.446011 3.027430 3.680201 1.090178 1.786694 13 C 3.408951 2.686938 2.685905 2.464842 2.686540 14 H 3.680804 2.446937 3.028701 2.685986 3.028300 15 H 4.232174 3.680591 3.679380 2.686616 2.446081 16 H 3.679401 3.028728 2.444551 3.408782 3.680282 17 N 2.128926 2.128850 2.128910 1.509437 2.128914 11 12 13 14 15 11 H 0.000000 12 H 1.786443 0.000000 13 C 2.686050 3.408908 0.000000 14 H 2.444879 3.679580 1.090151 0.000000 15 H 3.028772 3.680313 1.090195 1.786554 0.000000 16 H 3.679433 4.232229 1.090140 1.786501 1.786661 17 N 2.128899 2.128991 1.509463 2.129017 2.128806 16 17 16 H 0.000000 17 N 2.128850 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.289394 -0.196672 -0.759714 2 1 0 2.123713 0.089265 -0.118929 3 1 0 1.376815 -1.246275 -1.040949 4 1 0 1.272478 0.429146 -1.652221 5 6 0 -0.135303 1.450670 0.394451 6 1 0 -0.141092 2.062767 -0.507652 7 1 0 -1.069276 1.582114 0.941145 8 1 0 0.709382 1.724772 1.026818 9 6 0 -1.164926 -0.394175 -0.875212 10 1 0 -1.057489 -1.442419 -1.154693 11 1 0 -2.090310 -0.249182 -0.317430 12 1 0 -1.164330 0.232604 -1.767197 13 6 0 0.010842 -0.859890 1.240474 14 1 0 -0.924140 -0.711567 1.781065 15 1 0 0.109820 -1.904499 0.944636 16 1 0 0.854477 -0.566785 1.865593 17 7 0 -0.000013 0.000066 -0.000025 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6176085 4.6174989 4.6172062 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.64880 -10.41434 -10.41434 -10.41434 -10.41432 Alpha occ. eigenvalues -- -1.19645 -0.92556 -0.92556 -0.92554 -0.80746 Alpha occ. eigenvalues -- -0.69897 -0.69896 -0.69895 -0.62247 -0.62246 Alpha occ. eigenvalues -- -0.58036 -0.58034 -0.58033 -0.57936 -0.57934 Alpha occ. eigenvalues -- -0.57932 Alpha virt. eigenvalues -- -0.13301 -0.06862 -0.06663 -0.06663 -0.06662 Alpha virt. eigenvalues -- -0.02631 -0.02631 -0.02630 -0.01162 -0.01161 Alpha virt. eigenvalues -- -0.00427 -0.00425 -0.00423 0.03886 0.03887 Alpha virt. eigenvalues -- 0.03888 0.29164 0.29166 0.29167 0.29681 Alpha virt. eigenvalues -- 0.29683 0.37132 0.44843 0.44844 0.44846 Alpha virt. eigenvalues -- 0.54822 0.54825 0.54827 0.62477 0.62481 Alpha virt. eigenvalues -- 0.62483 0.67847 0.67852 0.67856 0.67969 Alpha virt. eigenvalues -- 0.73004 0.73118 0.73119 0.73120 0.73826 Alpha virt. eigenvalues -- 0.73827 0.77914 0.77916 0.77918 1.03589 Alpha virt. eigenvalues -- 1.03591 1.27488 1.27495 1.27502 1.30284 Alpha virt. eigenvalues -- 1.30285 1.30286 1.58821 1.61878 1.61880 Alpha virt. eigenvalues -- 1.61883 1.63899 1.63905 1.69269 1.69280 Alpha virt. eigenvalues -- 1.69282 1.82221 1.82227 1.82230 1.83660 Alpha virt. eigenvalues -- 1.86853 1.86859 1.86862 1.90598 1.91318 Alpha virt. eigenvalues -- 1.91320 1.91323 1.92362 1.92368 2.10496 Alpha virt. eigenvalues -- 2.10498 2.10499 2.21815 2.21818 2.21825 Alpha virt. eigenvalues -- 2.40717 2.40724 2.44136 2.44142 2.44143 Alpha virt. eigenvalues -- 2.47239 2.47834 2.47843 2.47851 2.66402 Alpha virt. eigenvalues -- 2.66407 2.66415 2.71264 2.71268 2.75272 Alpha virt. eigenvalues -- 2.75274 2.75282 2.95982 3.03756 3.03759 Alpha virt. eigenvalues -- 3.03764 3.20518 3.20525 3.20528 3.23322 Alpha virt. eigenvalues -- 3.23326 3.23330 3.32450 3.32455 3.96326 Alpha virt. eigenvalues -- 4.31130 4.33171 4.33178 4.33180 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928772 0.390116 0.390123 0.390112 -0.045925 -0.003000 2 H 0.390116 0.499916 -0.023036 -0.023048 -0.002981 -0.000388 3 H 0.390123 -0.023036 0.499873 -0.023027 0.003862 0.000011 4 H 0.390112 -0.023048 -0.023027 0.499867 -0.002995 0.003162 5 C -0.045925 -0.002981 0.003862 -0.002995 4.928684 0.390120 6 H -0.003000 -0.000388 0.000011 0.003162 0.390120 0.499887 7 H 0.003863 0.000010 -0.000192 0.000011 0.390122 -0.023039 8 H -0.002982 0.003148 0.000010 -0.000389 0.390122 -0.023022 9 C -0.045923 0.003863 -0.002995 -0.002984 -0.045923 -0.002991 10 H -0.002996 0.000011 0.003161 -0.000387 0.003862 0.000010 11 H 0.003862 -0.000192 0.000011 0.000010 -0.002994 -0.000387 12 H -0.002980 0.000010 -0.000389 0.003145 -0.002984 0.003154 13 C -0.045957 -0.002990 -0.002993 0.003862 -0.045917 0.003862 14 H 0.003862 0.000011 0.000010 -0.000192 -0.002981 0.000010 15 H -0.002987 -0.000391 0.003156 0.000011 0.003863 -0.000192 16 H -0.002994 0.003157 -0.000386 0.000010 -0.002996 0.000011 17 N 0.240736 -0.028844 -0.028832 -0.028816 0.240684 -0.028833 7 8 9 10 11 12 1 C 0.003863 -0.002982 -0.045923 -0.002996 0.003862 -0.002980 2 H 0.000010 0.003148 0.003863 0.000011 -0.000192 0.000010 3 H -0.000192 0.000010 -0.002995 0.003161 0.000011 -0.000389 4 H 0.000011 -0.000389 -0.002984 -0.000387 0.000010 0.003145 5 C 0.390122 0.390122 -0.045923 0.003862 -0.002994 -0.002984 6 H -0.023039 -0.023022 -0.002991 0.000010 -0.000387 0.003154 7 H 0.499928 -0.023050 -0.002991 0.000011 0.003158 -0.000391 8 H -0.023050 0.499908 0.003862 -0.000192 0.000010 0.000011 9 C -0.002991 0.003862 4.928741 0.390124 0.390121 0.390114 10 H 0.000011 -0.000192 0.390124 0.499895 -0.023040 -0.023022 11 H 0.003158 0.000010 0.390121 -0.023040 0.499907 -0.023043 12 H -0.000391 0.000011 0.390114 -0.023022 -0.023043 0.499878 13 C -0.002984 -0.002997 -0.045946 -0.002986 -0.002998 0.003863 14 H 0.003147 -0.000389 -0.002992 -0.000389 0.003160 0.000011 15 H 0.000010 0.000011 -0.002986 0.003154 -0.000389 0.000010 16 H -0.000389 0.003163 0.003863 0.000010 0.000011 -0.000192 17 N -0.028847 -0.028842 0.240690 -0.028838 -0.028837 -0.028836 13 14 15 16 17 1 C -0.045957 0.003862 -0.002987 -0.002994 0.240736 2 H -0.002990 0.000011 -0.000391 0.003157 -0.028844 3 H -0.002993 0.000010 0.003156 -0.000386 -0.028832 4 H 0.003862 -0.000192 0.000011 0.000010 -0.028816 5 C -0.045917 -0.002981 0.003863 -0.002996 0.240684 6 H 0.003862 0.000010 -0.000192 0.000011 -0.028833 7 H -0.002984 0.003147 0.000010 -0.000389 -0.028847 8 H -0.002997 -0.000389 0.000011 0.003163 -0.028842 9 C -0.045946 -0.002992 -0.002986 0.003863 0.240690 10 H -0.002986 -0.000389 0.003154 0.000010 -0.028838 11 H -0.002998 0.003160 -0.000389 0.000011 -0.028837 12 H 0.003863 0.000011 0.000010 -0.000192 -0.028836 13 C 4.928670 0.390122 0.390131 0.390130 0.240629 14 H 0.390122 0.499921 -0.023045 -0.023041 -0.028833 15 H 0.390131 -0.023045 0.499931 -0.023022 -0.028850 16 H 0.390130 -0.023041 -0.023022 0.499903 -0.028839 17 N 0.240629 -0.028833 -0.028850 -0.028839 6.780307 Mulliken atomic charges: 1 1 C -0.195700 2 H 0.181631 3 H 0.181636 4 H 0.181650 5 C -0.195621 6 H 0.181626 7 H 0.181622 8 H 0.181619 9 C -0.195647 10 H 0.181615 11 H 0.181630 12 H 0.181643 13 C -0.195501 14 H 0.181608 15 H 0.181587 16 H 0.181602 17 N -0.396998 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349217 5 C 0.349246 9 C 0.349240 13 C 0.349295 17 N -0.396998 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 APT atomic charges: 1 1 C 0.190949 2 H 0.049911 3 H 0.049957 4 H 0.049978 5 C 0.190882 6 H 0.049972 7 H 0.049921 8 H 0.049938 9 C 0.190967 10 H 0.049978 11 H 0.049961 12 H 0.049959 13 C 0.191111 14 H 0.049934 15 H 0.049977 16 H 0.049973 17 N -0.363368 Sum of APT charges= 1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.340795 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 C 0.340713 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.340866 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.340994 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 N -0.363368 Sum of APT charges= 1.00000 Electronic spatial extent (au): = 447.1212 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0000 Z= -0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.8373 YY= -25.8377 ZZ= -25.8383 XY= 0.0002 XZ= -0.0004 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0004 YY= 0.0001 ZZ= -0.0006 XY= 0.0002 XZ= -0.0004 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2048 YYY= 0.8776 ZZZ= 0.3248 XYY= -0.1522 XXY= -0.3130 XXZ= -0.9123 XZZ= -0.0524 YZZ= -0.5620 YYZ= 0.5843 XYZ= -0.1098 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -171.5683 YYYY= -169.9268 ZZZZ= -176.9168 XXXY= 0.8186 XXXZ= -1.0264 YYYX= -1.4895 YYYZ= 1.9726 ZZZX= 0.9507 ZZZY= -4.9805 XXYY= -62.2591 XXZZ= -55.2424 YYZZ= -56.8795 XXYZ= 3.0089 YYXZ= 0.0701 ZZXY= 0.6725 N-N= 2.130899869084D+02 E-N=-9.116407176603D+02 KE= 2.120121017345D+02 Exact polarizability: 47.615 0.001 47.615 -0.001 0.000 47.615 Approx polarizability: 63.537 0.001 63.537 -0.001 0.000 63.537 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -23.2389 -16.8558 -16.5585 -0.0006 0.0002 0.0005 Low frequencies --- 173.1944 277.8178 283.0497 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 -- 173.1920 277.7848 283.0402 Red. masses -- 1.0079 1.0332 1.0330 Frc consts -- 0.0178 0.0470 0.0488 IR Inten -- 0.0000 0.0001 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.01 -0.02 2 1 0.02 -0.28 0.11 -0.03 0.42 -0.14 -0.01 0.17 -0.09 3 1 -0.14 0.06 -0.26 0.22 -0.08 0.40 0.07 -0.02 0.11 4 1 0.13 0.23 0.16 -0.18 -0.33 -0.22 -0.10 -0.10 -0.10 5 6 0.00 0.00 0.00 0.01 0.00 0.02 0.00 -0.01 0.02 6 1 -0.30 -0.02 -0.02 -0.33 -0.02 0.01 0.34 0.04 0.05 7 1 0.14 -0.06 0.26 0.17 -0.07 0.32 -0.16 0.05 -0.27 8 1 0.15 0.08 -0.25 0.19 0.08 -0.26 -0.18 -0.11 0.30 9 6 0.00 0.00 0.00 0.01 0.02 -0.02 -0.01 0.01 0.01 10 1 -0.14 -0.08 0.23 -0.06 0.00 0.06 -0.23 -0.10 0.34 11 1 -0.02 0.26 -0.10 -0.01 0.13 -0.07 -0.03 0.39 -0.12 12 1 0.16 -0.19 -0.13 0.09 -0.04 -0.06 0.22 -0.26 -0.18 13 6 0.00 0.00 0.00 -0.02 -0.02 -0.01 0.02 -0.01 -0.01 14 1 -0.11 -0.20 -0.14 -0.03 -0.03 -0.02 -0.03 -0.14 -0.07 15 1 0.26 0.02 0.01 -0.02 -0.01 -0.03 0.18 0.00 -0.02 16 1 -0.15 0.18 0.12 -0.03 -0.03 0.01 -0.06 0.09 0.05 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 5 6 A A A Frequencies -- 288.5715 359.6688 361.4472 Red. masses -- 1.0330 2.3397 2.3454 Frc consts -- 0.0507 0.1783 0.1805 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.01 0.09 0.06 0.14 -0.01 0.17 -0.06 2 1 0.00 0.07 -0.05 -0.03 0.10 0.28 -0.02 0.23 -0.07 3 1 0.02 -0.05 0.09 0.20 0.06 0.15 0.12 0.21 -0.16 4 1 -0.05 -0.11 -0.07 0.20 0.06 0.14 -0.14 0.25 0.00 5 6 0.03 0.00 0.00 0.00 0.04 -0.17 0.18 0.01 0.01 6 1 0.10 0.01 0.00 0.03 -0.11 -0.28 0.24 0.02 0.01 7 1 0.01 0.04 -0.05 -0.01 0.15 -0.22 0.23 0.17 0.05 8 1 0.01 -0.03 0.04 -0.01 0.15 -0.20 0.26 -0.13 -0.04 9 6 -0.01 0.02 0.01 -0.11 0.04 0.13 0.01 -0.16 0.06 10 1 0.11 0.09 -0.22 -0.23 0.03 0.13 0.12 -0.18 0.18 11 1 0.01 -0.23 0.12 -0.01 0.12 0.27 0.01 -0.22 0.08 12 1 -0.18 0.20 0.14 -0.21 0.04 0.12 -0.10 -0.27 -0.01 13 6 -0.01 0.00 0.00 0.02 -0.14 -0.10 -0.17 -0.02 -0.01 14 1 -0.21 -0.36 -0.25 0.03 -0.25 -0.06 -0.23 0.06 -0.14 15 1 0.48 0.04 0.03 0.03 -0.09 -0.28 -0.24 -0.02 -0.01 16 1 -0.29 0.33 0.23 0.03 -0.24 -0.07 -0.23 -0.11 0.11 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 9 A A A Frequencies -- 454.4064 455.6542 456.2724 Red. masses -- 2.3611 2.3645 2.3656 Frc consts -- 0.2873 0.2892 0.2902 IR Inten -- 0.2375 0.2382 0.2456 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.08 0.13 -0.08 -0.10 -0.07 -0.10 0.07 2 1 -0.07 0.04 0.30 0.18 -0.13 -0.15 -0.04 -0.21 0.07 3 1 0.22 0.00 0.14 0.00 -0.10 -0.04 -0.26 -0.16 0.21 4 1 0.31 -0.01 0.07 0.14 -0.13 -0.14 0.10 -0.22 -0.02 5 6 0.05 -0.09 0.09 -0.12 0.00 0.05 0.02 0.17 0.08 6 1 0.06 0.13 0.25 -0.23 0.10 0.12 0.04 0.22 0.11 7 1 0.09 -0.14 0.18 -0.18 -0.28 0.01 0.04 0.18 0.11 8 1 0.09 -0.31 0.13 -0.22 0.13 0.14 0.05 0.07 0.08 9 6 -0.17 -0.05 -0.03 0.03 0.01 0.15 0.04 -0.12 0.00 10 1 -0.21 -0.07 0.02 -0.04 -0.02 0.22 0.28 -0.14 0.16 11 1 -0.08 -0.02 0.11 0.14 0.04 0.33 -0.02 -0.26 -0.07 12 1 -0.29 -0.09 -0.06 -0.16 -0.06 0.11 -0.05 -0.26 -0.10 13 6 0.04 0.15 -0.07 -0.12 0.04 -0.08 0.04 -0.02 -0.15 14 1 0.08 0.20 -0.02 -0.21 0.15 -0.26 0.08 -0.19 -0.04 15 1 0.07 0.10 0.11 -0.22 0.03 -0.08 0.07 0.04 -0.37 16 1 0.06 0.29 -0.17 -0.21 -0.09 0.10 0.08 -0.13 -0.15 17 7 -0.05 -0.02 -0.14 0.13 0.05 -0.05 -0.05 0.14 0.00 10 11 12 A A A Frequencies -- 735.8982 938.4137 939.3245 Red. masses -- 3.9934 2.6876 2.6936 Frc consts -- 1.2742 1.3945 1.4003 IR Inten -- 0.0001 22.0480 21.8898 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 -0.03 -0.13 0.06 -0.03 0.02 0.07 -0.06 -0.08 2 1 0.21 -0.03 -0.12 0.23 0.03 -0.22 -0.17 0.11 0.15 3 1 0.21 -0.04 -0.12 0.08 0.02 -0.18 0.38 -0.01 -0.16 4 1 0.21 -0.03 -0.13 -0.34 0.08 0.11 0.06 0.09 0.03 5 6 -0.02 0.25 0.07 0.01 0.04 0.07 -0.06 0.14 0.04 6 1 -0.02 0.24 0.06 0.01 -0.33 -0.17 0.08 0.10 0.01 7 1 -0.03 0.23 0.07 -0.05 0.17 -0.06 0.02 0.36 0.12 8 1 -0.01 0.24 0.07 -0.02 0.32 -0.01 0.10 -0.15 -0.05 9 6 -0.20 -0.07 -0.15 -0.12 -0.07 -0.04 0.15 0.02 0.13 10 1 -0.19 -0.07 -0.14 -0.16 -0.03 -0.22 -0.02 0.05 -0.06 11 1 -0.19 -0.06 -0.14 -0.19 0.01 -0.19 0.07 0.07 -0.01 12 1 -0.19 -0.06 -0.15 0.21 0.12 0.09 0.27 0.12 0.20 13 6 0.00 -0.15 0.21 0.01 0.14 -0.19 -0.04 0.00 -0.07 14 1 -0.01 -0.14 0.21 0.00 0.10 -0.19 0.08 0.01 0.14 15 1 0.00 -0.15 0.20 -0.03 0.13 -0.15 0.09 -0.07 0.20 16 1 0.01 -0.14 0.21 -0.04 0.02 -0.06 0.04 0.28 -0.32 17 7 0.00 0.00 0.00 0.05 -0.10 0.21 -0.17 -0.16 -0.04 13 14 15 A A A Frequencies -- 939.7930 1075.9520 1076.0680 Red. masses -- 2.6887 1.1940 1.1943 Frc consts -- 1.3991 0.8144 0.8148 IR Inten -- 21.8948 0.0011 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.00 -0.11 0.00 0.07 -0.02 0.04 0.03 0.06 2 1 0.20 -0.07 -0.09 0.05 -0.16 0.02 0.34 -0.09 -0.27 3 1 -0.05 -0.05 0.02 -0.30 -0.02 0.24 -0.28 0.02 -0.02 4 1 0.19 -0.07 -0.15 0.24 -0.15 -0.17 -0.25 -0.07 0.00 5 6 -0.02 -0.18 -0.03 -0.04 -0.02 0.07 -0.06 0.00 -0.02 6 1 0.10 -0.23 -0.06 0.12 -0.37 -0.17 0.12 0.11 0.05 7 1 0.05 0.17 0.01 -0.03 0.39 -0.02 0.06 0.21 0.13 8 1 0.07 -0.24 -0.12 0.09 0.08 -0.14 0.09 -0.32 -0.08 9 6 -0.02 0.04 0.05 0.01 0.01 -0.01 0.05 -0.04 -0.05 10 1 0.33 0.06 0.14 0.01 -0.01 0.05 -0.34 -0.07 -0.08 11 1 -0.23 -0.16 -0.24 0.04 -0.01 0.05 0.28 0.18 0.28 12 1 0.11 -0.06 -0.03 -0.07 -0.03 -0.04 -0.19 0.08 0.04 13 6 -0.04 0.04 0.02 0.03 -0.06 -0.04 -0.03 0.01 0.01 14 1 0.05 -0.27 0.26 0.00 0.28 -0.19 0.03 -0.13 0.16 15 1 0.08 0.15 -0.30 -0.06 -0.18 0.37 0.07 0.05 -0.09 16 1 0.08 -0.04 -0.10 -0.09 0.17 0.01 0.06 0.02 -0.11 17 7 -0.16 0.14 0.11 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 1076.9762 1182.6432 1183.3931 Red. masses -- 1.1942 1.3068 1.3057 Frc consts -- 0.8161 1.0768 1.0773 IR Inten -- 0.0031 0.0004 0.0003 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.03 0.04 0.02 0.07 0.00 -0.08 0.02 2 1 -0.09 -0.06 0.11 0.29 -0.04 -0.22 -0.05 0.16 -0.03 3 1 -0.07 -0.02 0.14 -0.20 0.03 -0.05 0.27 0.01 -0.22 4 1 0.23 -0.06 -0.10 -0.25 -0.05 0.03 -0.22 0.13 0.17 5 6 -0.04 0.00 -0.03 -0.01 0.02 -0.08 -0.08 -0.01 0.01 6 1 0.09 0.17 0.08 -0.02 0.34 0.13 0.16 -0.03 -0.01 7 1 0.06 0.10 0.12 0.07 -0.17 0.09 0.03 0.32 0.13 8 1 0.06 -0.30 -0.04 -0.03 -0.25 0.06 0.10 -0.26 -0.14 9 6 -0.01 -0.07 0.04 -0.05 0.03 0.06 0.00 0.07 -0.04 10 1 -0.19 0.00 -0.28 0.25 0.07 0.03 0.19 0.02 0.25 11 1 -0.10 0.13 -0.15 -0.26 -0.13 -0.24 0.04 -0.13 0.08 12 1 0.33 0.19 0.22 0.20 -0.05 0.00 -0.23 -0.15 -0.20 13 6 0.07 0.03 0.02 0.02 -0.07 -0.05 0.08 0.01 0.01 14 1 -0.10 0.05 -0.27 0.03 0.23 -0.11 -0.07 0.11 -0.28 15 1 -0.16 0.06 -0.17 -0.02 -0.18 0.33 -0.16 0.01 -0.05 16 1 -0.07 -0.27 0.34 -0.07 0.19 -0.04 -0.07 -0.17 0.30 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 1304.5197 1305.1095 1305.8079 Red. masses -- 2.0682 2.0640 2.0646 Frc consts -- 2.0737 2.0713 2.0742 IR Inten -- 1.1311 1.0572 1.0915 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 0.09 0.07 -0.01 0.00 0.03 0.10 0.03 2 1 0.21 0.13 -0.22 0.07 0.03 -0.03 0.21 -0.24 -0.06 3 1 -0.05 0.05 -0.28 -0.09 -0.01 -0.06 -0.34 0.04 0.13 4 1 -0.32 -0.01 0.12 -0.14 0.00 0.01 0.00 -0.23 -0.20 5 6 0.02 -0.03 0.10 0.10 -0.01 -0.02 0.03 0.06 0.02 6 1 -0.01 -0.35 -0.12 -0.28 0.05 0.02 -0.08 -0.05 -0.05 7 1 -0.13 0.18 -0.20 -0.02 -0.30 -0.16 -0.05 -0.12 -0.06 8 1 0.08 0.29 -0.13 -0.14 0.22 0.21 0.00 0.06 0.06 9 6 0.00 -0.04 0.09 0.09 -0.02 -0.04 0.00 0.09 0.02 10 1 0.00 0.05 -0.26 -0.27 -0.08 0.03 0.20 0.06 0.19 11 1 -0.16 0.11 -0.21 0.21 0.11 0.15 -0.07 -0.25 -0.02 12 1 0.24 0.05 0.15 -0.24 0.09 0.04 -0.06 -0.20 -0.19 13 6 0.02 -0.01 0.07 0.10 -0.02 -0.02 0.02 0.09 0.04 14 1 -0.06 -0.03 -0.07 -0.04 0.17 -0.32 -0.10 -0.26 -0.08 15 1 -0.05 0.03 -0.12 -0.27 -0.09 0.10 -0.09 0.17 -0.29 16 1 0.04 -0.05 0.05 -0.14 0.00 0.30 0.09 -0.30 0.13 17 7 -0.03 0.08 -0.21 -0.22 0.03 0.05 -0.05 -0.21 -0.07 22 23 24 A A A Frequencies -- 1453.7046 1454.8363 1456.1788 Red. masses -- 1.1446 1.1451 1.1453 Frc consts -- 1.4251 1.4279 1.4309 IR Inten -- 5.2412 5.5053 5.2325 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.02 -0.06 0.01 0.04 0.02 0.00 0.00 2 1 -0.15 0.04 0.20 0.27 -0.11 -0.32 -0.04 0.03 0.05 3 1 -0.23 -0.05 0.10 0.36 0.10 -0.18 -0.08 -0.01 0.01 4 1 -0.24 0.07 0.04 0.38 -0.15 -0.10 -0.09 0.02 0.02 5 6 0.01 -0.08 -0.02 0.01 -0.01 0.00 0.00 0.02 0.01 6 1 -0.03 0.38 0.28 -0.04 0.06 0.05 0.01 -0.11 -0.07 7 1 0.11 0.47 0.03 0.01 0.07 -0.01 -0.04 -0.11 -0.03 8 1 -0.18 0.45 0.01 -0.04 0.07 0.02 0.05 -0.09 -0.02 9 6 -0.03 0.00 -0.02 -0.05 -0.02 -0.04 -0.04 -0.02 -0.03 10 1 0.16 -0.01 0.10 0.29 -0.04 0.19 0.25 -0.02 0.13 11 1 0.08 0.04 0.14 0.18 0.11 0.30 0.14 0.11 0.22 12 1 0.16 0.07 0.04 0.28 0.18 0.11 0.25 0.15 0.10 13 6 0.00 0.00 0.01 0.01 -0.01 0.02 0.00 0.05 -0.07 14 1 -0.02 0.01 -0.03 -0.05 0.09 -0.11 0.15 -0.32 0.31 15 1 0.01 0.02 -0.05 -0.02 0.03 -0.13 -0.03 -0.11 0.46 16 1 0.02 0.00 -0.03 0.03 0.09 -0.07 -0.13 -0.33 0.30 17 7 0.01 -0.03 -0.02 -0.03 -0.01 0.00 -0.01 0.02 -0.03 25 26 27 A A A Frequencies -- 1484.9579 1486.6604 1487.0557 Red. masses -- 1.0439 1.0439 1.0435 Frc consts -- 1.3563 1.3594 1.3596 IR Inten -- 0.0242 0.0172 0.0113 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.02 0.00 0.01 -0.01 0.01 -0.02 0.03 2 1 -0.08 -0.21 0.23 0.02 -0.18 0.04 -0.10 0.33 0.01 3 1 0.12 0.10 -0.24 0.12 -0.01 0.09 -0.25 0.05 -0.31 4 1 -0.20 -0.32 -0.23 -0.11 0.00 -0.01 0.16 -0.15 -0.08 5 6 -0.03 0.00 0.01 0.01 -0.01 0.03 0.01 0.00 0.00 6 1 0.40 0.07 0.05 -0.13 0.16 0.14 -0.13 -0.03 -0.03 7 1 0.00 -0.23 0.09 -0.22 0.02 -0.37 0.00 0.07 -0.03 8 1 0.08 0.22 -0.23 0.24 -0.07 -0.26 -0.03 -0.08 0.08 9 6 0.02 -0.02 -0.02 0.00 0.02 0.00 0.01 0.01 -0.02 10 1 0.02 -0.08 0.25 -0.19 0.00 0.00 -0.22 -0.09 0.27 11 1 -0.09 0.08 -0.20 0.03 -0.29 0.13 -0.04 -0.29 -0.02 12 1 -0.20 0.26 0.18 0.23 -0.07 -0.07 0.11 0.17 0.10 13 6 0.00 -0.01 0.00 0.00 -0.03 -0.02 -0.03 0.00 0.00 14 1 0.04 0.05 0.06 0.20 0.23 0.26 0.00 0.28 -0.04 15 1 0.00 0.01 -0.05 0.05 0.04 -0.21 0.43 0.03 0.04 16 1 -0.06 0.04 0.05 -0.24 0.13 0.24 0.08 -0.30 0.00 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1500.8565 1501.5755 1512.5232 Red. masses -- 1.0345 1.0344 1.1773 Frc consts -- 1.3730 1.3742 1.5869 IR Inten -- 0.0964 0.0357 0.0078 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.00 -0.01 0.01 -0.02 -0.05 0.01 0.03 2 1 -0.07 -0.23 0.21 0.11 -0.24 -0.05 0.16 -0.06 -0.21 3 1 0.14 0.06 -0.13 0.19 -0.06 0.27 0.24 0.08 -0.14 4 1 -0.22 -0.22 -0.16 -0.11 0.16 0.10 0.25 -0.12 -0.07 5 6 0.02 0.01 -0.01 0.02 -0.01 0.02 0.01 -0.06 -0.02 6 1 -0.27 -0.14 -0.10 -0.24 0.11 0.09 -0.03 0.21 0.16 7 1 0.08 0.18 0.07 -0.15 0.11 -0.30 0.08 0.28 0.03 8 1 -0.15 -0.17 0.28 0.14 -0.14 -0.10 -0.13 0.25 0.03 9 6 -0.01 -0.01 0.02 0.01 -0.02 -0.01 0.05 0.02 0.04 10 1 0.24 0.08 -0.22 0.09 -0.06 0.20 -0.24 0.04 -0.16 11 1 0.05 0.30 0.02 -0.10 0.16 -0.22 -0.13 -0.10 -0.22 12 1 -0.11 -0.13 -0.08 -0.25 0.22 0.16 -0.23 -0.16 -0.09 13 6 -0.02 -0.01 -0.01 -0.02 0.02 0.01 0.00 0.04 -0.05 14 1 0.10 0.28 0.11 -0.11 0.02 -0.18 0.11 -0.18 0.21 15 1 0.26 0.05 -0.11 0.22 -0.02 0.17 0.01 -0.06 0.28 16 1 -0.08 -0.09 0.14 0.19 -0.26 -0.13 -0.10 -0.21 0.20 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1530.9797 1531.0839 1531.8069 Red. masses -- 1.0582 1.0579 1.0579 Frc consts -- 1.4613 1.4611 1.4625 IR Inten -- 53.3226 53.4478 53.3046 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 -0.01 0.00 -0.02 0.01 0.00 0.00 2 1 0.06 0.30 -0.22 0.15 -0.25 -0.11 0.00 0.03 -0.01 3 1 -0.24 -0.06 0.11 0.19 -0.08 0.35 -0.01 0.00 -0.02 4 1 0.27 0.21 0.15 -0.14 0.24 0.16 0.03 -0.01 -0.01 5 6 -0.01 0.01 0.00 -0.01 0.00 -0.02 -0.02 -0.01 0.01 6 1 0.09 0.05 0.03 0.25 -0.16 -0.12 0.30 0.14 0.10 7 1 -0.02 -0.06 0.00 0.19 -0.10 0.35 -0.08 -0.25 -0.05 8 1 0.03 0.07 -0.07 -0.19 0.18 0.16 0.14 0.19 -0.28 9 6 0.01 -0.02 0.01 0.01 0.01 0.00 -0.01 0.00 0.02 10 1 0.26 0.01 0.04 -0.16 -0.04 0.11 0.10 0.11 -0.35 11 1 -0.04 0.32 -0.16 -0.01 -0.21 0.03 0.13 0.13 0.20 12 1 -0.29 0.08 0.07 0.14 0.07 0.04 0.06 -0.29 -0.20 13 6 0.00 -0.01 -0.02 -0.01 -0.01 0.00 -0.02 0.01 0.00 14 1 0.18 0.25 0.23 0.05 0.22 0.05 -0.08 0.18 -0.18 15 1 0.12 0.07 -0.24 0.24 0.03 -0.05 0.33 0.00 0.14 16 1 -0.21 0.05 0.24 -0.03 -0.15 0.11 0.15 -0.32 -0.07 17 7 -0.01 -0.05 -0.01 -0.03 0.01 -0.04 -0.04 0.00 0.03 34 35 36 A A A Frequencies -- 3087.1411 3087.5212 3088.0074 Red. masses -- 1.0303 1.0303 1.0304 Frc consts -- 5.7856 5.7870 5.7892 IR Inten -- 1.0634 1.0696 1.0678 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.01 -0.02 0.00 0.01 -0.01 0.00 0.00 2 1 0.28 0.10 0.22 0.24 0.09 0.19 0.10 0.03 0.08 3 1 0.02 -0.35 -0.09 0.02 -0.32 -0.08 0.01 -0.12 -0.03 4 1 -0.01 0.21 -0.30 -0.01 0.19 -0.27 0.00 0.07 -0.10 5 6 0.00 0.03 0.01 0.00 -0.02 0.00 0.00 -0.01 0.00 6 1 0.00 -0.25 0.38 0.00 0.13 -0.19 0.00 0.04 -0.07 7 1 0.38 -0.04 -0.22 -0.20 0.02 0.12 -0.08 0.01 0.04 8 1 -0.35 -0.11 -0.26 0.18 0.05 0.13 0.07 0.02 0.05 9 6 0.00 0.00 0.00 -0.02 -0.01 -0.02 0.02 0.01 0.01 10 1 0.00 -0.02 -0.01 -0.05 0.38 0.10 0.03 -0.29 -0.07 11 1 -0.03 0.01 0.02 0.33 -0.05 -0.21 -0.25 0.04 0.16 12 1 0.00 0.02 -0.02 -0.01 -0.23 0.33 0.00 0.17 -0.24 13 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 0.03 14 1 -0.04 0.01 0.02 0.10 -0.02 -0.06 0.40 -0.07 -0.23 15 1 0.00 -0.03 -0.01 -0.01 0.11 0.03 -0.04 0.45 0.14 16 1 0.03 0.01 0.02 -0.10 -0.04 -0.07 -0.36 -0.13 -0.26 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 3096.3519 3188.0977 3188.6405 Red. masses -- 1.0326 1.1090 1.1088 Frc consts -- 5.8327 6.6412 6.6423 IR Inten -- 0.0030 0.0029 0.0010 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.01 0.02 -0.01 0.04 -0.02 -0.06 -0.02 2 1 -0.21 -0.07 -0.17 -0.23 -0.09 -0.18 0.28 0.09 0.22 3 1 -0.02 0.27 0.07 0.00 0.05 0.02 -0.04 0.51 0.13 4 1 0.01 -0.16 0.23 -0.01 0.21 -0.29 -0.01 0.09 -0.14 5 6 0.00 0.02 0.01 -0.03 0.02 -0.07 0.05 0.01 -0.02 6 1 0.00 -0.15 0.23 0.00 -0.32 0.48 0.01 -0.11 0.16 7 1 0.23 -0.03 -0.13 -0.08 0.01 0.03 -0.39 0.05 0.23 8 1 -0.21 -0.07 -0.16 0.39 0.12 0.28 -0.19 -0.06 -0.15 9 6 -0.02 -0.01 -0.01 0.01 -0.02 0.00 -0.02 0.03 0.02 10 1 -0.03 0.28 0.07 -0.02 0.20 0.05 0.03 -0.28 -0.07 11 1 0.25 -0.04 -0.15 -0.05 0.01 0.03 0.27 -0.04 -0.17 12 1 0.00 -0.17 0.24 0.00 0.09 -0.12 0.00 0.02 -0.02 13 6 0.00 -0.01 0.02 0.00 0.02 0.02 0.00 0.02 0.01 14 1 0.27 -0.04 -0.15 0.11 -0.01 -0.06 0.10 -0.01 -0.05 15 1 -0.03 0.30 0.09 0.02 -0.24 -0.07 0.02 -0.19 -0.06 16 1 -0.24 -0.09 -0.18 -0.11 -0.03 -0.07 -0.07 -0.02 -0.05 17 7 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 -- 3188.7914 3189.5018 3189.8433 Red. masses -- 1.1089 1.1099 1.1100 Frc consts -- 6.6432 6.6527 6.6544 IR Inten -- 0.0048 0.0004 0.0073 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.04 0.02 0.02 0.02 -0.01 -0.03 -0.01 2 1 -0.24 -0.09 -0.18 -0.20 -0.07 -0.16 0.14 0.04 0.11 3 1 -0.01 0.17 0.05 0.01 -0.17 -0.04 -0.02 0.29 0.08 4 1 -0.01 0.28 -0.39 0.00 0.06 -0.08 -0.01 0.07 -0.11 5 6 0.01 0.00 0.01 0.00 0.01 -0.02 -0.06 -0.01 0.01 6 1 0.00 0.07 -0.10 0.00 -0.12 0.18 -0.01 0.06 -0.09 7 1 0.01 0.00 0.00 -0.11 0.01 0.06 0.41 -0.05 -0.24 8 1 -0.08 -0.03 -0.06 0.08 0.02 0.05 0.28 0.08 0.21 9 6 0.02 0.04 -0.04 -0.04 0.03 0.04 0.00 0.03 -0.01 10 1 0.03 -0.25 -0.07 0.04 -0.36 -0.09 0.03 -0.26 -0.07 11 1 -0.24 0.05 0.14 0.40 -0.06 -0.25 0.02 0.00 -0.01 12 1 -0.01 -0.31 0.44 0.00 0.06 -0.07 -0.01 -0.14 0.20 13 6 -0.04 -0.01 -0.01 0.02 -0.05 -0.03 0.06 0.01 0.00 14 1 0.20 -0.04 -0.11 -0.31 0.04 0.17 -0.34 0.06 0.20 15 1 -0.01 0.09 0.03 -0.05 0.50 0.15 0.01 -0.03 -0.01 16 1 0.25 0.09 0.18 0.14 0.04 0.10 -0.33 -0.12 -0.24 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 3194.4441 3194.9598 3195.2719 Red. masses -- 1.1088 1.1088 1.1088 Frc consts -- 6.6663 6.6685 6.6696 IR Inten -- 0.7932 0.7937 0.7915 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.05 -0.02 -0.05 -0.01 0.01 0.00 0.01 2 1 0.27 0.10 0.21 0.22 0.07 0.17 -0.10 -0.04 -0.08 3 1 0.00 -0.09 -0.03 -0.03 0.45 0.12 0.00 -0.04 -0.01 4 1 0.01 -0.27 0.37 -0.01 0.09 -0.14 0.00 0.04 -0.05 5 6 -0.01 0.01 -0.05 -0.01 0.00 0.00 0.05 0.01 -0.01 6 1 0.00 -0.24 0.37 0.00 0.00 0.01 0.01 -0.06 0.09 7 1 -0.13 0.02 0.07 0.06 -0.01 -0.04 -0.37 0.05 0.22 8 1 0.23 0.07 0.17 0.08 0.03 0.06 -0.24 -0.07 -0.19 9 6 0.02 0.03 -0.04 0.02 -0.05 0.00 0.03 -0.01 -0.03 10 1 0.02 -0.16 -0.05 -0.05 0.42 0.11 -0.02 0.19 0.04 11 1 -0.21 0.04 0.13 -0.15 0.02 0.10 -0.33 0.05 0.20 12 1 0.00 -0.25 0.36 0.01 0.13 -0.19 0.00 -0.11 0.14 13 6 -0.02 -0.01 -0.01 -0.01 -0.05 -0.03 0.06 -0.01 -0.01 14 1 0.04 -0.01 -0.02 -0.12 0.01 0.06 -0.45 0.08 0.26 15 1 -0.01 0.12 0.04 -0.05 0.46 0.14 0.00 0.12 0.04 16 1 0.15 0.05 0.11 0.27 0.09 0.19 -0.31 -0.11 -0.23 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 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 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 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 1 and mass 1.00783 Atom 17 has atomic number 7 and mass 14.00307 Molecular mass: 74.09697 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 390.83894 390.84821 390.87299 X 0.99892 0.02190 -0.04104 Y -0.02011 0.99885 0.04346 Z 0.04194 -0.04258 0.99821 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22161 0.22160 0.22159 Rotational constants (GHZ): 4.61761 4.61750 4.61721 Zero-point vibrational energy 430624.1 (Joules/Mol) 102.92163 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 249.18 399.67 407.23 415.19 517.48 (Kelvin) 520.04 653.79 655.58 656.47 1058.79 1350.17 1351.48 1352.15 1548.05 1548.22 1549.53 1701.56 1702.64 1876.91 1877.76 1878.76 2091.55 2093.18 2095.11 2136.52 2138.97 2139.54 2159.40 2160.43 2176.18 2202.74 2202.89 2203.93 4441.70 4442.25 4442.95 4454.95 4586.96 4587.74 4587.95 4588.98 4589.47 4596.09 4596.83 4597.28 Zero-point correction= 0.164016 (Hartree/Particle) Thermal correction to Energy= 0.170705 Thermal correction to Enthalpy= 0.171649 Thermal correction to Gibbs Free Energy= 0.135023 Sum of electronic and zero-point Energies= -214.017243 Sum of electronic and thermal Energies= -214.010554 Sum of electronic and thermal Enthalpies= -214.009610 Sum of electronic and thermal Free Energies= -214.046236 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.119 24.907 77.086 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.824 Rotational 0.889 2.981 25.593 Vibrational 105.342 18.946 12.668 Vibration 1 0.627 1.875 2.401 Vibration 2 0.679 1.715 1.547 Vibration 3 0.682 1.705 1.515 Vibration 4 0.685 1.695 1.482 Vibration 5 0.734 1.555 1.124 Vibration 6 0.736 1.552 1.116 Vibration 7 0.813 1.351 0.783 Vibration 8 0.814 1.348 0.779 Vibration 9 0.815 1.347 0.777 Q Log10(Q) Ln(Q) Total Bot 0.783042D-62 -62.106215 -143.004845 Total V=0 0.216658D+14 13.335774 30.706754 Vib (Bot) 0.357077D-74 -74.447238 -171.421101 Vib (Bot) 1 0.116238D+01 0.065347 0.150467 Vib (Bot) 2 0.692931D+00 -0.159310 -0.366824 Vib (Bot) 3 0.678180D+00 -0.168655 -0.388343 Vib (Bot) 4 0.663205D+00 -0.178352 -0.410672 Vib (Bot) 5 0.509722D+00 -0.292667 -0.673890 Vib (Bot) 6 0.506613D+00 -0.295324 -0.680008 Vib (Bot) 7 0.376035D+00 -0.424772 -0.978074 Vib (Bot) 8 0.374622D+00 -0.426407 -0.981838 Vib (Bot) 9 0.373925D+00 -0.427216 -0.983701 Vib (V=0) 0.987986D+01 0.994751 2.290499 Vib (V=0) 1 0.176535D+01 0.246832 0.568351 Vib (V=0) 2 0.135449D+01 0.131776 0.303425 Vib (V=0) 3 0.134257D+01 0.127938 0.294587 Vib (V=0) 4 0.133057D+01 0.124037 0.285605 Vib (V=0) 5 0.121401D+01 0.084224 0.193932 Vib (V=0) 6 0.121180D+01 0.083430 0.192105 Vib (V=0) 7 0.112562D+01 0.051392 0.118335 Vib (V=0) 8 0.112477D+01 0.051065 0.117581 Vib (V=0) 9 0.112436D+01 0.050904 0.117210 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250701D+08 7.399156 17.037186 Rotational 0.874716D+05 4.941867 11.379070 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000039826 0.000021549 -0.000037232 2 1 0.000025856 -0.000017456 0.000016949 3 1 -0.000029052 -0.000009262 0.000003482 4 1 -0.000039188 -0.000001901 -0.000003851 5 6 0.000040485 0.000000879 -0.000059734 6 1 0.000006073 0.000002406 -0.000007709 7 1 -0.000007107 0.000005310 0.000040125 8 1 -0.000003991 0.000007568 0.000002349 9 6 -0.000001954 0.000009573 -0.000027701 10 1 0.000011934 -0.000001416 -0.000009486 11 1 0.000003400 0.000017180 0.000012714 12 1 0.000003966 0.000004189 0.000010626 13 6 -0.000036456 0.000017854 0.000015121 14 1 -0.000001884 0.000022951 -0.000063184 15 1 0.000013774 -0.000026385 -0.000036878 16 1 -0.000030515 -0.000023917 0.000005805 17 7 0.000004835 -0.000029121 0.000138602 ------------------------------------------------------------------- Cartesian Forces: Max 0.000138602 RMS 0.000030113 1\1\GINC-CX1-15-37-2\Freq\RB3LYP\6-31G(d,p)\C4H12N1(1+)\SCAN-USER-1\26 -Feb-2013\0\\# opt=calcall b3lyp/6-31g(d,p)\\[N(CH3)4]+ Frequency Anal ysis\\1,1\C,-0.9110705633,-0.9143432413,-0.7824914046\H,-0.4057600118, 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File lengths (MBytes): RWF= 38 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 26 13:39:24 2013.