Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/106041/Gau-20784.inp" -scrdir="/home/scan-user-1/run/106041/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 20785. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 15-Feb-2015 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8813530.cx1b/rwf ---------------------------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 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=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------- NME3CH2CN opt ---------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N 0.5191 -0.4191 0. C -1.0068 -0.4576 0. H -1.3268 -1.0085 0.8888 H -1.3268 -1.0085 -0.8888 C 1.0216 0.2938 1.2375 H 0.6616 -0.2361 2.1199 H 2.1111 0.2891 1.2162 H 0.6488 1.3178 1.2335 C 1.0216 -1.8447 0. H 0.658 -2.3505 -0.8949 H 2.1111 -1.8265 0. H 0.658 -2.3505 0.8949 C 1.0216 0.2938 -1.2375 H 0.6488 1.3178 -1.2335 H 2.1111 0.2891 -1.2162 H 0.6616 -0.2361 -2.1199 C -1.5811 0.8845 0. N -2.0159 1.9596 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5264 estimate D2E/DX2 ! ! R2 R(1,5) 1.514 estimate D2E/DX2 ! ! R3 R(1,9) 1.5116 estimate D2E/DX2 ! ! R4 R(1,13) 1.514 estimate D2E/DX2 ! ! R5 R(2,3) 1.0936 estimate D2E/DX2 ! ! R6 R(2,4) 1.0936 estimate D2E/DX2 ! ! R7 R(2,17) 1.4598 estimate D2E/DX2 ! ! R8 R(5,6) 1.0904 estimate D2E/DX2 ! ! R9 R(5,7) 1.0897 estimate D2E/DX2 ! ! R10 R(5,8) 1.0898 estimate D2E/DX2 ! ! R11 R(9,10) 1.0904 estimate D2E/DX2 ! ! R12 R(9,11) 1.0897 estimate D2E/DX2 ! ! R13 R(9,12) 1.0904 estimate D2E/DX2 ! ! R14 R(13,14) 1.0898 estimate D2E/DX2 ! ! R15 R(13,15) 1.0897 estimate D2E/DX2 ! ! R16 R(13,16) 1.0904 estimate D2E/DX2 ! ! R17 R(17,18) 1.1597 estimate D2E/DX2 ! ! A1 A(2,1,5) 110.1011 estimate D2E/DX2 ! ! A2 A(2,1,9) 107.9714 estimate D2E/DX2 ! ! A3 A(2,1,13) 110.1011 estimate D2E/DX2 ! ! A4 A(5,1,9) 109.4971 estimate D2E/DX2 ! ! A5 A(5,1,13) 109.647 estimate D2E/DX2 ! ! A6 A(9,1,13) 109.4971 estimate D2E/DX2 ! ! A7 A(1,2,3) 107.7725 estimate D2E/DX2 ! ! A8 A(1,2,4) 107.7725 estimate D2E/DX2 ! ! A9 A(1,2,17) 111.7213 estimate D2E/DX2 ! ! A10 A(3,2,4) 108.7338 estimate D2E/DX2 ! ! A11 A(3,2,17) 110.3668 estimate D2E/DX2 ! ! A12 A(4,2,17) 110.3668 estimate D2E/DX2 ! ! A13 A(1,5,6) 108.847 estimate D2E/DX2 ! ! A14 A(1,5,7) 108.2903 estimate D2E/DX2 ! ! A15 A(1,5,8) 109.0214 estimate D2E/DX2 ! ! A16 A(6,5,7) 110.1087 estimate D2E/DX2 ! ! A17 A(6,5,8) 110.2834 estimate D2E/DX2 ! ! A18 A(7,5,8) 110.2433 estimate D2E/DX2 ! ! A19 A(1,9,10) 109.0652 estimate D2E/DX2 ! ! A20 A(1,9,11) 108.4597 estimate D2E/DX2 ! ! A21 A(1,9,12) 109.0652 estimate D2E/DX2 ! ! A22 A(10,9,11) 109.9481 estimate D2E/DX2 ! ! A23 A(10,9,12) 110.3175 estimate D2E/DX2 ! ! A24 A(11,9,12) 109.9481 estimate D2E/DX2 ! ! A25 A(1,13,14) 109.0214 estimate D2E/DX2 ! ! A26 A(1,13,15) 108.2903 estimate D2E/DX2 ! ! A27 A(1,13,16) 108.847 estimate D2E/DX2 ! ! A28 A(14,13,15) 110.2433 estimate D2E/DX2 ! ! A29 A(14,13,16) 110.2834 estimate D2E/DX2 ! ! A30 A(15,13,16) 110.1087 estimate D2E/DX2 ! ! A31 L(2,17,18,8,-1) 178.9969 estimate D2E/DX2 ! ! A32 L(2,17,18,8,-2) 179.4351 estimate D2E/DX2 ! ! D1 D(5,1,2,3) -60.9009 estimate D2E/DX2 ! ! D2 D(5,1,2,4) -178.0889 estimate D2E/DX2 ! ! D3 D(5,1,2,17) 60.5051 estimate D2E/DX2 ! ! D4 D(9,1,2,3) 58.594 estimate D2E/DX2 ! ! D5 D(9,1,2,4) -58.594 estimate D2E/DX2 ! ! D6 D(9,1,2,17) 180.0 estimate D2E/DX2 ! ! D7 D(13,1,2,3) 178.0889 estimate D2E/DX2 ! ! D8 D(13,1,2,4) 60.9009 estimate D2E/DX2 ! ! D9 D(13,1,2,17) -60.5051 estimate D2E/DX2 ! ! D10 D(2,1,5,6) 59.3313 estimate D2E/DX2 ! ! D11 D(2,1,5,7) 179.0297 estimate D2E/DX2 ! ! D12 D(2,1,5,8) -61.0091 estimate D2E/DX2 ! ! D13 D(9,1,5,6) -59.2312 estimate D2E/DX2 ! ! D14 D(9,1,5,7) 60.4672 estimate D2E/DX2 ! ! D15 D(9,1,5,8) -179.5715 estimate D2E/DX2 ! ! D16 D(13,1,5,6) -179.3869 estimate D2E/DX2 ! ! D17 D(13,1,5,7) -59.6885 estimate D2E/DX2 ! ! D18 D(13,1,5,8) 60.2727 estimate D2E/DX2 ! ! D19 D(2,1,9,10) 60.2698 estimate D2E/DX2 ! ! D20 D(2,1,9,11) 180.0 estimate D2E/DX2 ! ! D21 D(2,1,9,12) -60.2698 estimate D2E/DX2 ! ! D22 D(5,1,9,10) -179.8538 estimate D2E/DX2 ! ! D23 D(5,1,9,11) -60.1237 estimate D2E/DX2 ! ! D24 D(5,1,9,12) 59.6065 estimate D2E/DX2 ! ! D25 D(13,1,9,10) -59.6065 estimate D2E/DX2 ! ! D26 D(13,1,9,11) 60.1237 estimate D2E/DX2 ! ! D27 D(13,1,9,12) 179.8538 estimate D2E/DX2 ! ! D28 D(2,1,13,14) 61.0091 estimate D2E/DX2 ! ! D29 D(2,1,13,15) -179.0297 estimate D2E/DX2 ! ! D30 D(2,1,13,16) -59.3313 estimate D2E/DX2 ! ! D31 D(5,1,13,14) -60.2727 estimate D2E/DX2 ! ! D32 D(5,1,13,15) 59.6885 estimate D2E/DX2 ! ! D33 D(5,1,13,16) 179.3869 estimate D2E/DX2 ! ! D34 D(9,1,13,14) 179.5715 estimate D2E/DX2 ! ! D35 D(9,1,13,15) -60.4672 estimate D2E/DX2 ! ! D36 D(9,1,13,16) 59.2312 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 95 maximum allowed number of steps= 108. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.519100 -0.419100 0.000000 2 6 0 -1.006800 -0.457600 0.000000 3 1 0 -1.326800 -1.008500 0.888800 4 1 0 -1.326800 -1.008500 -0.888800 5 6 0 1.021600 0.293800 1.237500 6 1 0 0.661600 -0.236100 2.119900 7 1 0 2.111100 0.289100 1.216200 8 1 0 0.648800 1.317800 1.233500 9 6 0 1.021600 -1.844700 0.000000 10 1 0 0.658000 -2.350500 -0.894900 11 1 0 2.111100 -1.826500 0.000000 12 1 0 0.658000 -2.350500 0.894900 13 6 0 1.021600 0.293800 -1.237500 14 1 0 0.648800 1.317800 -1.233500 15 1 0 2.111100 0.289100 -1.216200 16 1 0 0.661600 -0.236100 -2.119900 17 6 0 -1.581100 0.884500 0.000000 18 7 0 -2.015900 1.959600 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.526386 0.000000 3 H 2.131831 1.093552 0.000000 4 H 2.131831 1.093552 1.777600 0.000000 5 C 1.513981 2.492070 2.707870 3.425218 0.000000 6 H 2.132550 2.706769 2.462914 3.688172 1.090424 7 H 2.124889 3.428995 3.689189 4.234849 1.089718 8 H 2.134283 2.722972 3.071398 3.717368 1.089758 9 C 1.511569 2.457326 2.646541 2.646541 2.470747 10 H 2.133177 2.674972 2.986968 2.395920 3.416381 11 H 2.124909 3.405171 3.643933 3.643933 2.685906 12 H 2.133177 2.674972 2.395920 2.986968 2.691078 13 C 1.513981 2.492070 3.425218 2.707870 2.475000 14 H 2.134283 2.722972 3.717368 3.071398 2.700629 15 H 2.124889 3.428995 4.234849 3.689189 2.684712 16 H 2.132550 2.706769 3.688172 2.462914 3.417971 17 C 2.471885 1.459813 2.106676 2.106676 2.941833 18 N 3.476268 2.619378 3.174026 3.174026 3.678682 6 7 8 9 10 6 H 0.000000 7 H 1.787053 0.000000 8 H 1.788987 1.787972 0.000000 9 C 2.685362 2.686867 3.414954 0.000000 10 H 3.682352 3.679094 4.241061 1.090360 0.000000 11 H 3.020662 2.440268 3.680552 1.089652 1.785195 12 H 2.443630 3.030218 3.683905 1.090360 1.789800 13 C 3.417971 2.684712 2.700629 2.470747 2.691078 14 H 3.695952 3.032750 2.467000 3.414954 3.683905 15 H 3.675112 2.432400 3.032750 2.686867 3.030218 16 H 4.239800 3.675112 3.695952 2.685362 2.443630 17 C 3.283203 3.932682 2.584903 3.771284 4.034804 18 N 4.060059 4.615392 3.005671 4.868173 5.150490 11 12 13 14 15 11 H 0.000000 12 H 1.785195 0.000000 13 C 2.685906 3.416381 0.000000 14 H 3.680552 4.241061 1.089758 0.000000 15 H 2.440268 3.679094 1.089718 1.787972 0.000000 16 H 3.020662 3.682352 1.090424 1.788987 1.787053 17 C 4.580596 4.034804 2.941833 2.584903 3.932682 18 N 5.600597 5.150490 3.678682 3.005671 4.615392 16 17 18 16 H 0.000000 17 C 3.283203 0.000000 18 N 4.060059 1.159694 0.000000 Stoichiometry C5H11N2(1+) Framework group CS[SG(C3HN2),X(C2H10)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.519095 0.419089 0.000000 2 6 0 1.006805 0.457589 0.000000 3 1 0 1.326805 1.008489 0.888800 4 1 0 1.326805 1.008489 -0.888800 5 6 0 -1.021595 -0.293811 1.237500 6 1 0 -0.661595 0.236089 2.119900 7 1 0 -2.111095 -0.289111 1.216200 8 1 0 -0.648795 -1.317811 1.233500 9 6 0 -1.021595 1.844689 0.000000 10 1 0 -0.657995 2.350489 -0.894900 11 1 0 -2.111095 1.826489 0.000000 12 1 0 -0.657995 2.350489 0.894900 13 6 0 -1.021595 -0.293811 -1.237500 14 1 0 -0.648795 -1.317811 -1.233500 15 1 0 -2.111095 -0.289111 -1.216200 16 1 0 -0.661595 0.236089 -2.119900 17 6 0 1.581105 -0.884511 0.000000 18 7 0 2.015905 -1.959611 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4764914 1.7564027 1.7396998 Standard basis: 6-31G(d,p) (6D, 7F) There are 99 symmetry adapted cartesian basis functions of A' symmetry. There are 61 symmetry adapted cartesian basis functions of A" symmetry. There are 99 symmetry adapted basis functions of A' symmetry. There are 61 symmetry adapted basis functions of A" symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9034057654 Hartrees. NAtoms= 18 NActive= 18 NUniq= 12 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.55D-03 NBF= 99 61 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 99 61 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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") (A') (A') (A") (A') (A') (A") Virtual (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=124719753. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -306.393762117 A.U. after 13 cycles NFock= 13 Conv=0.50D-08 -V/T= 2.0099 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.66834 -14.51518 -10.47139 -10.42985 -10.42457 Alpha occ. eigenvalues -- -10.42456 -10.40309 -1.21467 -1.07873 -0.97240 Alpha occ. eigenvalues -- -0.94004 -0.93737 -0.83533 -0.74402 -0.72366 Alpha occ. eigenvalues -- -0.71781 -0.66917 -0.65223 -0.61723 -0.60855 Alpha occ. eigenvalues -- -0.60037 -0.59331 -0.59175 -0.59113 -0.52555 Alpha occ. eigenvalues -- -0.50890 -0.50046 Alpha virt. eigenvalues -- -0.18185 -0.14121 -0.12381 -0.08299 -0.07810 Alpha virt. eigenvalues -- -0.07107 -0.06116 -0.04148 -0.03693 -0.03559 Alpha virt. eigenvalues -- -0.02099 -0.02023 -0.01669 0.00412 0.01291 Alpha virt. eigenvalues -- 0.02381 0.03355 0.03899 0.17189 0.27893 Alpha virt. eigenvalues -- 0.27959 0.28844 0.29389 0.34991 0.36060 Alpha virt. eigenvalues -- 0.39368 0.41892 0.44265 0.47142 0.49043 Alpha virt. eigenvalues -- 0.51997 0.52643 0.54754 0.57852 0.58817 Alpha virt. eigenvalues -- 0.60938 0.61919 0.63650 0.64204 0.66895 Alpha virt. eigenvalues -- 0.68195 0.68247 0.69547 0.71484 0.72655 Alpha virt. eigenvalues -- 0.73283 0.74517 0.77620 0.77826 0.80148 Alpha virt. eigenvalues -- 0.81853 0.82386 0.99769 1.02746 1.09793 Alpha virt. eigenvalues -- 1.24651 1.25279 1.26097 1.26312 1.29065 Alpha virt. eigenvalues -- 1.30690 1.34491 1.37106 1.45170 1.52358 Alpha virt. eigenvalues -- 1.55027 1.60005 1.60930 1.61384 1.63372 Alpha virt. eigenvalues -- 1.65758 1.66696 1.68697 1.68958 1.76398 Alpha virt. eigenvalues -- 1.77186 1.81552 1.82005 1.82649 1.83823 Alpha virt. eigenvalues -- 1.86022 1.86804 1.89072 1.89085 1.90517 Alpha virt. eigenvalues -- 1.90876 1.92022 1.94656 1.97169 2.07530 Alpha virt. eigenvalues -- 2.10274 2.11241 2.16832 2.20416 2.21349 Alpha virt. eigenvalues -- 2.31448 2.38772 2.40794 2.43293 2.43647 Alpha virt. eigenvalues -- 2.45530 2.46551 2.47903 2.49429 2.53349 Alpha virt. eigenvalues -- 2.61609 2.65554 2.67037 2.67453 2.71158 Alpha virt. eigenvalues -- 2.71235 2.73170 2.76830 2.80021 2.94404 Alpha virt. eigenvalues -- 2.99812 3.03133 3.03349 3.14999 3.19421 Alpha virt. eigenvalues -- 3.20223 3.21976 3.22347 3.23262 3.29894 Alpha virt. eigenvalues -- 3.31089 3.90474 3.97315 4.09732 4.30692 Alpha virt. eigenvalues -- 4.32286 4.33551 4.54452 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.853368 0.221224 -0.031023 -0.031023 0.229798 -0.029748 2 C 0.221224 5.056424 0.386244 0.386244 -0.042346 -0.001303 3 H -0.031023 0.386244 0.471656 -0.020928 -0.002918 0.003120 4 H -0.031023 0.386244 -0.020928 0.471656 0.003578 0.000015 5 C 0.229798 -0.042346 -0.002918 0.003578 4.953248 0.388592 6 H -0.029748 -0.001303 0.003120 0.000015 0.388592 0.497746 7 H -0.028138 0.003876 -0.000047 -0.000144 0.389955 -0.022768 8 H -0.027987 -0.006128 -0.000257 0.000103 0.387865 -0.021644 9 C 0.234954 -0.045872 -0.002246 -0.002246 -0.043513 -0.002728 10 H -0.028735 -0.003098 -0.000471 0.003455 0.003739 0.000011 11 H -0.028044 0.003615 -0.000018 -0.000018 -0.003010 -0.000379 12 H -0.028735 -0.003098 0.003455 -0.000471 -0.002934 0.003108 13 C 0.229798 -0.042346 0.003578 -0.002918 -0.044232 0.003662 14 H -0.027987 -0.006128 0.000103 -0.000257 -0.002683 0.000029 15 H -0.028138 0.003876 -0.000144 -0.000047 -0.003284 0.000030 16 H -0.029748 -0.001303 0.000015 0.003120 0.003662 -0.000188 17 C -0.037544 0.258811 -0.029263 -0.029263 -0.005729 -0.001204 18 N -0.001096 -0.080166 -0.000375 -0.000375 -0.001584 -0.000019 7 8 9 10 11 12 1 N -0.028138 -0.027987 0.234954 -0.028735 -0.028044 -0.028735 2 C 0.003876 -0.006128 -0.045872 -0.003098 0.003615 -0.003098 3 H -0.000047 -0.000257 -0.002246 -0.000471 -0.000018 0.003455 4 H -0.000144 0.000103 -0.002246 0.003455 -0.000018 -0.000471 5 C 0.389955 0.387865 -0.043513 0.003739 -0.003010 -0.002934 6 H -0.022768 -0.021644 -0.002728 0.000011 -0.000379 0.003108 7 H 0.490750 -0.020525 -0.002941 0.000032 0.002965 -0.000404 8 H -0.020525 0.469201 0.003516 -0.000174 -0.000007 0.000025 9 C -0.002941 0.003516 4.926249 0.389364 0.391944 0.389364 10 H 0.000032 -0.000174 0.389364 0.495979 -0.022242 -0.023102 11 H 0.002965 -0.000007 0.391944 -0.022242 0.488252 -0.022242 12 H -0.000404 0.000025 0.389364 -0.023102 -0.022242 0.495979 13 C -0.003284 -0.002683 -0.043513 -0.002934 -0.003010 0.003739 14 H -0.000363 0.002660 0.003516 0.000025 -0.000007 -0.000174 15 H 0.003273 -0.000363 -0.002941 -0.000404 0.002965 0.000032 16 H 0.000030 0.000029 -0.002728 0.003108 -0.000379 0.000011 17 C 0.000176 0.009690 0.004182 0.000126 -0.000216 0.000126 18 N 0.000025 0.002228 -0.000043 0.000001 0.000000 0.000001 13 14 15 16 17 18 1 N 0.229798 -0.027987 -0.028138 -0.029748 -0.037544 -0.001096 2 C -0.042346 -0.006128 0.003876 -0.001303 0.258811 -0.080166 3 H 0.003578 0.000103 -0.000144 0.000015 -0.029263 -0.000375 4 H -0.002918 -0.000257 -0.000047 0.003120 -0.029263 -0.000375 5 C -0.044232 -0.002683 -0.003284 0.003662 -0.005729 -0.001584 6 H 0.003662 0.000029 0.000030 -0.000188 -0.001204 -0.000019 7 H -0.003284 -0.000363 0.003273 0.000030 0.000176 0.000025 8 H -0.002683 0.002660 -0.000363 0.000029 0.009690 0.002228 9 C -0.043513 0.003516 -0.002941 -0.002728 0.004182 -0.000043 10 H -0.002934 0.000025 -0.000404 0.003108 0.000126 0.000001 11 H -0.003010 -0.000007 0.002965 -0.000379 -0.000216 0.000000 12 H 0.003739 -0.000174 0.000032 0.000011 0.000126 0.000001 13 C 4.953248 0.387865 0.389955 0.388592 -0.005729 -0.001584 14 H 0.387865 0.469201 -0.020525 -0.021644 0.009690 0.002228 15 H 0.389955 -0.020525 0.490750 -0.022768 0.000176 0.000025 16 H 0.388592 -0.021644 -0.022768 0.497746 -0.001204 -0.000019 17 C -0.005729 0.009690 0.000176 -0.001204 4.680821 0.792202 18 N -0.001584 0.002228 0.000025 -0.000019 0.792202 6.683047 Mulliken charges: 1 1 N -0.411196 2 C -0.088526 3 H 0.219517 4 H 0.219517 5 C -0.208204 6 H 0.183665 7 H 0.187531 8 H 0.204450 9 C -0.194319 10 H 0.185319 11 H 0.189831 12 H 0.185319 13 C -0.208204 14 H 0.204450 15 H 0.187531 16 H 0.183665 17 C 0.354150 18 N -0.394495 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.411196 2 C 0.350508 5 C 0.367441 9 C 0.366151 13 C 0.367441 17 C 0.354150 18 N -0.394495 Electronic spatial extent (au): = 802.2056 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6585 Y= 4.4539 Z= 0.0000 Tot= 5.7638 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.0202 YY= -38.5528 ZZ= -34.6171 XY= 3.8618 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3765 YY= -2.1561 ZZ= 1.7796 XY= 3.8618 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -19.8653 YYY= 24.6281 ZZZ= 0.0000 XYY= -15.9666 XXY= 14.3811 XXZ= 0.0000 XZZ= -5.0174 YZZ= 2.9730 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -430.0138 YYYY= -380.1967 ZZZZ= -178.0824 XXXY= 120.5873 XXXZ= 0.0000 YYYX= 119.2833 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -152.1855 XXZZ= -101.4413 YYZZ= -89.2383 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 38.9191 N-N= 3.159034057654D+02 E-N=-1.330065544763D+03 KE= 3.033938930089D+02 Symmetry A' KE= 2.542685054124D+02 Symmetry A" KE= 4.912538759650D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 7 0.000053113 0.000036336 0.000000000 2 6 0.000037297 -0.000049125 0.000000000 3 1 -0.000002449 0.000001909 -0.000011767 4 1 -0.000002449 0.000001909 0.000011767 5 6 -0.000056068 0.000061341 -0.000053769 6 1 0.000004615 -0.000008041 0.000024315 7 1 0.000005780 -0.000008797 0.000002221 8 1 0.000021359 -0.000052044 0.000006356 9 6 -0.000052040 -0.000004767 0.000000000 10 1 0.000005088 -0.000005933 -0.000014333 11 1 0.000034079 -0.000002830 0.000000000 12 1 0.000005088 -0.000005933 0.000014333 13 6 -0.000056068 0.000061341 0.000053769 14 1 0.000021359 -0.000052044 -0.000006356 15 1 0.000005780 -0.000008797 -0.000002221 16 1 0.000004615 -0.000008041 -0.000024315 17 6 -0.000107746 0.000230740 0.000000000 18 7 0.000078647 -0.000187224 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230740 RMS 0.000052060 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000202845 RMS 0.000025887 Search for a local minimum. Step number 1 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.04557 Eigenvalues --- 0.04745 0.04871 0.04871 0.04903 0.05521 Eigenvalues --- 0.05786 0.05815 0.05815 0.05869 0.05894 Eigenvalues --- 0.05894 0.06261 0.14257 0.14508 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22525 0.29760 0.30954 0.30954 0.31193 Eigenvalues --- 0.34405 0.34405 0.34764 0.34764 0.34771 Eigenvalues --- 0.34771 0.34841 0.34841 0.34845 0.34845 Eigenvalues --- 0.34853 0.36988 1.27994 RFO step: Lambda=-9.27835190D-08 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00005128 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.36D-06 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88445 0.00000 0.00000 -0.00001 -0.00001 2.88444 R2 2.86101 -0.00003 0.00000 -0.00009 -0.00009 2.86092 R3 2.85645 0.00002 0.00000 0.00005 0.00005 2.85650 R4 2.86101 -0.00003 0.00000 -0.00009 -0.00009 2.86092 R5 2.06651 -0.00001 0.00000 -0.00003 -0.00003 2.06648 R6 2.06651 -0.00001 0.00000 -0.00003 -0.00003 2.06648 R7 2.75865 0.00005 0.00000 0.00014 0.00014 2.75879 R8 2.06060 0.00002 0.00000 0.00006 0.00006 2.06067 R9 2.05927 0.00001 0.00000 0.00002 0.00002 2.05929 R10 2.05934 -0.00006 0.00000 -0.00016 -0.00016 2.05918 R11 2.06048 0.00001 0.00000 0.00004 0.00004 2.06052 R12 2.05914 0.00003 0.00000 0.00010 0.00010 2.05924 R13 2.06048 0.00001 0.00000 0.00004 0.00004 2.06052 R14 2.05934 -0.00006 0.00000 -0.00016 -0.00016 2.05918 R15 2.05927 0.00001 0.00000 0.00002 0.00002 2.05929 R16 2.06060 0.00002 0.00000 0.00006 0.00006 2.06067 R17 2.19150 -0.00020 0.00000 -0.00016 -0.00016 2.19135 A1 1.92163 0.00000 0.00000 -0.00003 -0.00003 1.92160 A2 1.88446 -0.00001 0.00000 -0.00007 -0.00007 1.88438 A3 1.92163 0.00000 0.00000 -0.00003 -0.00003 1.92160 A4 1.91109 0.00000 0.00000 0.00006 0.00006 1.91114 A5 1.91370 0.00000 0.00000 0.00001 0.00001 1.91371 A6 1.91109 0.00000 0.00000 0.00006 0.00006 1.91114 A7 1.88098 0.00000 0.00000 0.00003 0.00003 1.88101 A8 1.88098 0.00000 0.00000 0.00003 0.00003 1.88101 A9 1.94990 0.00001 0.00000 0.00006 0.00006 1.94996 A10 1.89776 -0.00001 0.00000 -0.00008 -0.00008 1.89768 A11 1.92626 -0.00001 0.00000 -0.00002 -0.00002 1.92624 A12 1.92626 -0.00001 0.00000 -0.00002 -0.00002 1.92624 A13 1.89974 0.00001 0.00000 0.00009 0.00009 1.89983 A14 1.89002 -0.00001 0.00000 -0.00008 -0.00008 1.88994 A15 1.90278 0.00001 0.00000 0.00009 0.00009 1.90287 A16 1.92176 -0.00001 0.00000 -0.00012 -0.00012 1.92164 A17 1.92481 -0.00001 0.00000 0.00000 0.00000 1.92481 A18 1.92411 0.00000 0.00000 0.00002 0.00002 1.92412 A19 1.90355 0.00000 0.00000 0.00004 0.00004 1.90359 A20 1.89298 0.00000 0.00000 -0.00002 -0.00002 1.89296 A21 1.90355 0.00000 0.00000 0.00004 0.00004 1.90359 A22 1.91896 -0.00001 0.00000 -0.00007 -0.00007 1.91889 A23 1.92540 0.00000 0.00000 0.00007 0.00007 1.92547 A24 1.91896 -0.00001 0.00000 -0.00007 -0.00007 1.91889 A25 1.90278 0.00001 0.00000 0.00009 0.00009 1.90287 A26 1.89002 -0.00001 0.00000 -0.00008 -0.00008 1.88994 A27 1.89974 0.00001 0.00000 0.00009 0.00009 1.89983 A28 1.92411 0.00000 0.00000 0.00002 0.00002 1.92412 A29 1.92481 -0.00001 0.00000 0.00000 0.00000 1.92481 A30 1.92176 -0.00001 0.00000 -0.00012 -0.00012 1.92164 A31 3.12409 -0.00001 0.00000 -0.00012 -0.00012 3.12396 A32 3.13173 0.00000 0.00000 -0.00007 -0.00007 3.13166 D1 -1.06292 0.00000 0.00000 -0.00004 -0.00004 -1.06296 D2 -3.10824 0.00000 0.00000 0.00002 0.00002 -3.10822 D3 1.05601 0.00000 0.00000 -0.00001 -0.00001 1.05600 D4 1.02266 0.00000 0.00000 -0.00003 -0.00003 1.02263 D5 -1.02266 0.00000 0.00000 0.00003 0.00003 -1.02263 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.10824 0.00000 0.00000 -0.00002 -0.00002 3.10822 D8 1.06292 0.00000 0.00000 0.00004 0.00004 1.06296 D9 -1.05601 0.00000 0.00000 0.00001 0.00001 -1.05600 D10 1.03553 0.00000 0.00000 0.00009 0.00009 1.03561 D11 3.12466 0.00000 0.00000 -0.00005 -0.00005 3.12461 D12 -1.06481 0.00000 0.00000 -0.00002 -0.00002 -1.06483 D13 -1.03378 0.00001 0.00000 0.00016 0.00016 -1.03362 D14 1.05535 0.00000 0.00000 0.00002 0.00002 1.05537 D15 -3.13411 0.00000 0.00000 0.00005 0.00005 -3.13407 D16 -3.13089 0.00000 0.00000 0.00004 0.00004 -3.13085 D17 -1.04176 -0.00001 0.00000 -0.00009 -0.00009 -1.04185 D18 1.05196 0.00000 0.00000 -0.00007 -0.00007 1.05189 D19 1.05191 0.00000 0.00000 0.00007 0.00007 1.05197 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 -1.05191 0.00000 0.00000 -0.00007 -0.00007 -1.05197 D22 -3.13904 0.00000 0.00000 0.00002 0.00002 -3.13902 D23 -1.04936 0.00000 0.00000 -0.00004 -0.00004 -1.04940 D24 1.04033 0.00000 0.00000 -0.00011 -0.00011 1.04022 D25 -1.04033 0.00000 0.00000 0.00011 0.00011 -1.04022 D26 1.04936 0.00000 0.00000 0.00004 0.00004 1.04940 D27 3.13904 0.00000 0.00000 -0.00002 -0.00002 3.13902 D28 1.06481 0.00000 0.00000 0.00002 0.00002 1.06483 D29 -3.12466 0.00000 0.00000 0.00005 0.00005 -3.12461 D30 -1.03553 0.00000 0.00000 -0.00009 -0.00009 -1.03561 D31 -1.05196 0.00000 0.00000 0.00007 0.00007 -1.05189 D32 1.04176 0.00001 0.00000 0.00009 0.00009 1.04185 D33 3.13089 0.00000 0.00000 -0.00004 -0.00004 3.13085 D34 3.13411 0.00000 0.00000 -0.00005 -0.00005 3.13407 D35 -1.05535 0.00000 0.00000 -0.00002 -0.00002 -1.05537 D36 1.03378 -0.00001 0.00000 -0.00016 -0.00016 1.03362 Item Value Threshold Converged? Maximum Force 0.000203 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.000183 0.001800 YES RMS Displacement 0.000051 0.001200 YES Predicted change in Energy=-4.639211D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5264 -DE/DX = 0.0 ! ! R2 R(1,5) 1.514 -DE/DX = 0.0 ! ! R3 R(1,9) 1.5116 -DE/DX = 0.0 ! ! R4 R(1,13) 1.514 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0936 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0936 -DE/DX = 0.0 ! ! R7 R(2,17) 1.4598 -DE/DX = 0.0001 ! ! R8 R(5,6) 1.0904 -DE/DX = 0.0 ! ! R9 R(5,7) 1.0897 -DE/DX = 0.0 ! ! R10 R(5,8) 1.0898 -DE/DX = -0.0001 ! ! R11 R(9,10) 1.0904 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0897 -DE/DX = 0.0 ! ! R13 R(9,12) 1.0904 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0898 -DE/DX = -0.0001 ! ! R15 R(13,15) 1.0897 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0904 -DE/DX = 0.0 ! ! R17 R(17,18) 1.1597 -DE/DX = -0.0002 ! ! A1 A(2,1,5) 110.1011 -DE/DX = 0.0 ! ! A2 A(2,1,9) 107.9714 -DE/DX = 0.0 ! ! A3 A(2,1,13) 110.1011 -DE/DX = 0.0 ! ! A4 A(5,1,9) 109.4971 -DE/DX = 0.0 ! ! A5 A(5,1,13) 109.647 -DE/DX = 0.0 ! ! A6 A(9,1,13) 109.4971 -DE/DX = 0.0 ! ! A7 A(1,2,3) 107.7725 -DE/DX = 0.0 ! ! A8 A(1,2,4) 107.7725 -DE/DX = 0.0 ! ! A9 A(1,2,17) 111.7213 -DE/DX = 0.0 ! ! A10 A(3,2,4) 108.7338 -DE/DX = 0.0 ! ! A11 A(3,2,17) 110.3668 -DE/DX = 0.0 ! ! A12 A(4,2,17) 110.3668 -DE/DX = 0.0 ! ! A13 A(1,5,6) 108.847 -DE/DX = 0.0 ! ! A14 A(1,5,7) 108.2903 -DE/DX = 0.0 ! ! A15 A(1,5,8) 109.0214 -DE/DX = 0.0 ! ! A16 A(6,5,7) 110.1087 -DE/DX = 0.0 ! ! A17 A(6,5,8) 110.2834 -DE/DX = 0.0 ! ! A18 A(7,5,8) 110.2433 -DE/DX = 0.0 ! ! A19 A(1,9,10) 109.0652 -DE/DX = 0.0 ! ! A20 A(1,9,11) 108.4597 -DE/DX = 0.0 ! ! A21 A(1,9,12) 109.0652 -DE/DX = 0.0 ! ! A22 A(10,9,11) 109.9481 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.3175 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.9481 -DE/DX = 0.0 ! ! A25 A(1,13,14) 109.0214 -DE/DX = 0.0 ! ! A26 A(1,13,15) 108.2903 -DE/DX = 0.0 ! ! A27 A(1,13,16) 108.847 -DE/DX = 0.0 ! ! A28 A(14,13,15) 110.2433 -DE/DX = 0.0 ! ! A29 A(14,13,16) 110.2834 -DE/DX = 0.0 ! ! A30 A(15,13,16) 110.1087 -DE/DX = 0.0 ! ! A31 L(2,17,18,8,-1) 178.9969 -DE/DX = 0.0 ! ! A32 L(2,17,18,8,-2) 179.4351 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -60.9009 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -178.0889 -DE/DX = 0.0 ! ! D3 D(5,1,2,17) 60.5051 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) 58.594 -DE/DX = 0.0 ! ! D5 D(9,1,2,4) -58.594 -DE/DX = 0.0 ! ! D6 D(9,1,2,17) 180.0 -DE/DX = 0.0 ! ! D7 D(13,1,2,3) 178.0889 -DE/DX = 0.0 ! ! D8 D(13,1,2,4) 60.9009 -DE/DX = 0.0 ! ! D9 D(13,1,2,17) -60.5051 -DE/DX = 0.0 ! ! D10 D(2,1,5,6) 59.3313 -DE/DX = 0.0 ! ! D11 D(2,1,5,7) 179.0297 -DE/DX = 0.0 ! ! D12 D(2,1,5,8) -61.0091 -DE/DX = 0.0 ! ! D13 D(9,1,5,6) -59.2312 -DE/DX = 0.0 ! ! D14 D(9,1,5,7) 60.4672 -DE/DX = 0.0 ! ! D15 D(9,1,5,8) -179.5715 -DE/DX = 0.0 ! ! D16 D(13,1,5,6) -179.3869 -DE/DX = 0.0 ! ! D17 D(13,1,5,7) -59.6885 -DE/DX = 0.0 ! ! D18 D(13,1,5,8) 60.2727 -DE/DX = 0.0 ! ! D19 D(2,1,9,10) 60.2698 -DE/DX = 0.0 ! ! D20 D(2,1,9,11) 180.0 -DE/DX = 0.0 ! ! D21 D(2,1,9,12) -60.2698 -DE/DX = 0.0 ! ! D22 D(5,1,9,10) -179.8538 -DE/DX = 0.0 ! ! D23 D(5,1,9,11) -60.1237 -DE/DX = 0.0 ! ! D24 D(5,1,9,12) 59.6065 -DE/DX = 0.0 ! ! D25 D(13,1,9,10) -59.6065 -DE/DX = 0.0 ! ! D26 D(13,1,9,11) 60.1237 -DE/DX = 0.0 ! ! D27 D(13,1,9,12) 179.8538 -DE/DX = 0.0 ! ! D28 D(2,1,13,14) 61.0091 -DE/DX = 0.0 ! ! D29 D(2,1,13,15) -179.0297 -DE/DX = 0.0 ! ! D30 D(2,1,13,16) -59.3313 -DE/DX = 0.0 ! ! D31 D(5,1,13,14) -60.2727 -DE/DX = 0.0 ! ! D32 D(5,1,13,15) 59.6885 -DE/DX = 0.0 ! ! D33 D(5,1,13,16) 179.3869 -DE/DX = 0.0 ! ! D34 D(9,1,13,14) 179.5715 -DE/DX = 0.0 ! ! D35 D(9,1,13,15) -60.4672 -DE/DX = 0.0 ! ! D36 D(9,1,13,16) 59.2312 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.519100 -0.419100 0.000000 2 6 0 -1.006800 -0.457600 0.000000 3 1 0 -1.326800 -1.008500 0.888800 4 1 0 -1.326800 -1.008500 -0.888800 5 6 0 1.021600 0.293800 1.237500 6 1 0 0.661600 -0.236100 2.119900 7 1 0 2.111100 0.289100 1.216200 8 1 0 0.648800 1.317800 1.233500 9 6 0 1.021600 -1.844700 0.000000 10 1 0 0.658000 -2.350500 -0.894900 11 1 0 2.111100 -1.826500 0.000000 12 1 0 0.658000 -2.350500 0.894900 13 6 0 1.021600 0.293800 -1.237500 14 1 0 0.648800 1.317800 -1.233500 15 1 0 2.111100 0.289100 -1.216200 16 1 0 0.661600 -0.236100 -2.119900 17 6 0 -1.581100 0.884500 0.000000 18 7 0 -2.015900 1.959600 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.526386 0.000000 3 H 2.131831 1.093552 0.000000 4 H 2.131831 1.093552 1.777600 0.000000 5 C 1.513981 2.492070 2.707870 3.425218 0.000000 6 H 2.132550 2.706769 2.462914 3.688172 1.090424 7 H 2.124889 3.428995 3.689189 4.234849 1.089718 8 H 2.134283 2.722972 3.071398 3.717368 1.089758 9 C 1.511569 2.457326 2.646541 2.646541 2.470747 10 H 2.133177 2.674972 2.986968 2.395920 3.416381 11 H 2.124909 3.405171 3.643933 3.643933 2.685906 12 H 2.133177 2.674972 2.395920 2.986968 2.691078 13 C 1.513981 2.492070 3.425218 2.707870 2.475000 14 H 2.134283 2.722972 3.717368 3.071398 2.700629 15 H 2.124889 3.428995 4.234849 3.689189 2.684712 16 H 2.132550 2.706769 3.688172 2.462914 3.417971 17 C 2.471885 1.459813 2.106676 2.106676 2.941833 18 N 3.476268 2.619378 3.174026 3.174026 3.678682 6 7 8 9 10 6 H 0.000000 7 H 1.787053 0.000000 8 H 1.788987 1.787972 0.000000 9 C 2.685362 2.686867 3.414954 0.000000 10 H 3.682352 3.679094 4.241061 1.090360 0.000000 11 H 3.020662 2.440268 3.680552 1.089652 1.785195 12 H 2.443630 3.030218 3.683905 1.090360 1.789800 13 C 3.417971 2.684712 2.700629 2.470747 2.691078 14 H 3.695952 3.032750 2.467000 3.414954 3.683905 15 H 3.675112 2.432400 3.032750 2.686867 3.030218 16 H 4.239800 3.675112 3.695952 2.685362 2.443630 17 C 3.283203 3.932682 2.584903 3.771284 4.034804 18 N 4.060059 4.615392 3.005671 4.868173 5.150490 11 12 13 14 15 11 H 0.000000 12 H 1.785195 0.000000 13 C 2.685906 3.416381 0.000000 14 H 3.680552 4.241061 1.089758 0.000000 15 H 2.440268 3.679094 1.089718 1.787972 0.000000 16 H 3.020662 3.682352 1.090424 1.788987 1.787053 17 C 4.580596 4.034804 2.941833 2.584903 3.932682 18 N 5.600597 5.150490 3.678682 3.005671 4.615392 16 17 18 16 H 0.000000 17 C 3.283203 0.000000 18 N 4.060059 1.159694 0.000000 Stoichiometry C5H11N2(1+) Framework group CS[SG(C3HN2),X(C2H10)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.519095 0.419089 0.000000 2 6 0 1.006805 0.457589 0.000000 3 1 0 1.326805 1.008489 0.888800 4 1 0 1.326805 1.008489 -0.888800 5 6 0 -1.021595 -0.293811 1.237500 6 1 0 -0.661595 0.236089 2.119900 7 1 0 -2.111095 -0.289111 1.216200 8 1 0 -0.648795 -1.317811 1.233500 9 6 0 -1.021595 1.844689 0.000000 10 1 0 -0.657995 2.350489 -0.894900 11 1 0 -2.111095 1.826489 0.000000 12 1 0 -0.657995 2.350489 0.894900 13 6 0 -1.021595 -0.293811 -1.237500 14 1 0 -0.648795 -1.317811 -1.233500 15 1 0 -2.111095 -0.289111 -1.216200 16 1 0 -0.661595 0.236089 -2.119900 17 6 0 1.581105 -0.884511 0.000000 18 7 0 2.015905 -1.959611 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4764914 1.7564027 1.7396998 1\1\GINC-CX1-29-15-2\FOpt\RB3LYP\6-31G(d,p)\C5H11N2(1+)\SCAN-USER-1\15 -Feb-2015\0\\# opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ul trafine\\NME3CH2CN opt\\1,1\N,0.5191,-0.4191,0.\C,-1.0068,-0.4576,0.\H,-1 .3268,-1.0085,0.8888\H,-1.3268,-1.0085,-0.8888\C,1.0216,0.2938,1.2375\ H,0.6616,-0.2361,2.1199\H,2.1111,0.2891,1.2162\H,0.6488,1.3178,1.2335\ C,1.0216,-1.8447,0.\H,0.658,-2.3505,-0.8949\H,2.1111,-1.8265,0.\H,0.65 8,-2.3505,0.8949\C,1.0216,0.2938,-1.2375\H,0.6488,1.3178,-1.2335\H,2.1 111,0.2891,-1.2162\H,0.6616,-0.2361,-2.1199\C,-1.5811,0.8845,0.\N,-2.0 159,1.9596,0.\\Version=ES64L-G09RevD.01\State=1-A'\HF=-306.3937621\RMS D=4.996e-09\RMSF=5.206e-05\Dipole=1.4393789,-1.7522852,0.\Quadrupole=0 .2799069,-1.6030103,1.3231034,2.871146,0.,0.\PG=CS [SG(C3H1N2),X(C2H10 )]\\@ ALL SCIENCE IS EITHER PHYSICS, OR STAMP COLLECTING. --ERNEST RUTHERFORD, 1871-1937. Job cpu time: 0 days 0 hours 1 minutes 42.8 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 4 Scr= 2 Normal termination of Gaussian 09 at Sun Feb 15 21:04:41 2015.