Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4552. 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: EM64W-G09RevD.01 13-Apr-2013 11-Feb-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\yz13712\Desktop\3rdyearlab\Ionic Liquid Part 2\RCN_fre q.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=tight freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/7=10,14=-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; 1/7=10,14=-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; 1/7=10,14=-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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -1.02135 -0.29378 1.23748 H -0.66112 0.23591 2.11995 H -2.11087 -0.28881 1.2165 H -0.64881 -1.31778 1.23328 C -1.02135 1.84499 0. H -0.65736 2.35063 0.89525 H -0.65736 2.35063 -0.89525 H -2.11091 1.82709 0. C -1.02135 -0.29378 -1.23748 H -0.66112 0.23591 -2.11995 H -0.64881 -1.31778 -1.23328 H -2.11087 -0.28881 -1.2165 C 1.0067 0.45751 0. H 1.32655 1.00808 -0.88949 H 1.32655 1.00808 0.88949 C 1.58083 -0.88474 0. N -0.51919 0.41924 0. N 2.01537 -1.95985 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 estimate D2E/DX2 ! ! R2 R(1,3) 1.0897 estimate D2E/DX2 ! ! R3 R(1,4) 1.0897 estimate D2E/DX2 ! ! R4 R(1,17) 1.5139 estimate D2E/DX2 ! ! R5 R(5,6) 1.0907 estimate D2E/DX2 ! ! R6 R(5,7) 1.0907 estimate D2E/DX2 ! ! R7 R(5,8) 1.0897 estimate D2E/DX2 ! ! R8 R(5,17) 1.5116 estimate D2E/DX2 ! ! R9 R(9,10) 1.0905 estimate D2E/DX2 ! ! R10 R(9,11) 1.0897 estimate D2E/DX2 ! ! R11 R(9,12) 1.0897 estimate D2E/DX2 ! ! R12 R(9,17) 1.5139 estimate D2E/DX2 ! ! R13 R(13,14) 1.0939 estimate D2E/DX2 ! ! R14 R(13,15) 1.0939 estimate D2E/DX2 ! ! R15 R(13,16) 1.4599 estimate D2E/DX2 ! ! R16 R(13,17) 1.5264 estimate D2E/DX2 ! ! R17 R(16,18) 1.1596 estimate D2E/DX2 ! ! A1 A(2,1,3) 110.0994 estimate D2E/DX2 ! ! A2 A(2,1,4) 110.2834 estimate D2E/DX2 ! ! A3 A(2,1,17) 108.8533 estimate D2E/DX2 ! ! A4 A(3,1,4) 110.2446 estimate D2E/DX2 ! ! A5 A(3,1,17) 108.285 estimate D2E/DX2 ! ! A6 A(4,1,17) 109.0284 estimate D2E/DX2 ! ! A7 A(6,5,7) 110.3298 estimate D2E/DX2 ! ! A8 A(6,5,8) 109.9559 estimate D2E/DX2 ! ! A9 A(6,5,17) 109.0503 estimate D2E/DX2 ! ! A10 A(7,5,8) 109.9559 estimate D2E/DX2 ! ! A11 A(7,5,17) 109.0503 estimate D2E/DX2 ! ! A12 A(8,5,17) 108.4611 estimate D2E/DX2 ! ! A13 A(10,9,11) 110.2834 estimate D2E/DX2 ! ! A14 A(10,9,12) 110.0994 estimate D2E/DX2 ! ! A15 A(10,9,17) 108.8533 estimate D2E/DX2 ! ! A16 A(11,9,12) 110.2446 estimate D2E/DX2 ! ! A17 A(11,9,17) 109.0284 estimate D2E/DX2 ! ! A18 A(12,9,17) 108.285 estimate D2E/DX2 ! ! A19 A(14,13,15) 108.8066 estimate D2E/DX2 ! ! A20 A(14,13,16) 110.3505 estimate D2E/DX2 ! ! A21 A(14,13,17) 107.7535 estimate D2E/DX2 ! ! A22 A(15,13,16) 110.3505 estimate D2E/DX2 ! ! A23 A(15,13,17) 107.7535 estimate D2E/DX2 ! ! A24 A(16,13,17) 111.7214 estimate D2E/DX2 ! ! A25 A(1,17,5) 109.5141 estimate D2E/DX2 ! ! A26 A(1,17,9) 109.6526 estimate D2E/DX2 ! ! A27 A(1,17,13) 110.0843 estimate D2E/DX2 ! ! A28 A(5,17,9) 109.5141 estimate D2E/DX2 ! ! A29 A(5,17,13) 107.9657 estimate D2E/DX2 ! ! A30 A(9,17,13) 110.0843 estimate D2E/DX2 ! ! A31 L(13,16,18,4,-1) 178.9936 estimate D2E/DX2 ! ! A32 L(13,16,18,4,-2) 179.4332 estimate D2E/DX2 ! ! D1 D(2,1,17,5) -59.2277 estimate D2E/DX2 ! ! D2 D(2,1,17,9) -179.4183 estimate D2E/DX2 ! ! D3 D(2,1,17,13) 59.328 estimate D2E/DX2 ! ! D4 D(3,1,17,5) 60.4601 estimate D2E/DX2 ! ! D5 D(3,1,17,9) -59.7304 estimate D2E/DX2 ! ! D6 D(3,1,17,13) 179.0158 estimate D2E/DX2 ! ! D7 D(4,1,17,5) -179.576 estimate D2E/DX2 ! ! D8 D(4,1,17,9) 60.2334 estimate D2E/DX2 ! ! D9 D(4,1,17,13) -61.0203 estimate D2E/DX2 ! ! D10 D(6,5,17,1) 59.5942 estimate D2E/DX2 ! ! D11 D(6,5,17,9) 179.8692 estimate D2E/DX2 ! ! D12 D(6,5,17,13) -60.2683 estimate D2E/DX2 ! ! D13 D(7,5,17,1) -179.8692 estimate D2E/DX2 ! ! D14 D(7,5,17,9) -59.5942 estimate D2E/DX2 ! ! D15 D(7,5,17,13) 60.2683 estimate D2E/DX2 ! ! D16 D(8,5,17,1) -60.1375 estimate D2E/DX2 ! ! D17 D(8,5,17,9) 60.1375 estimate D2E/DX2 ! ! D18 D(8,5,17,13) 180.0 estimate D2E/DX2 ! ! D19 D(10,9,17,1) 179.4183 estimate D2E/DX2 ! ! D20 D(10,9,17,5) 59.2277 estimate D2E/DX2 ! ! D21 D(10,9,17,13) -59.328 estimate D2E/DX2 ! ! D22 D(11,9,17,1) -60.2334 estimate D2E/DX2 ! ! D23 D(11,9,17,5) 179.576 estimate D2E/DX2 ! ! D24 D(11,9,17,13) 61.0203 estimate D2E/DX2 ! ! D25 D(12,9,17,1) 59.7304 estimate D2E/DX2 ! ! D26 D(12,9,17,5) -60.4601 estimate D2E/DX2 ! ! D27 D(12,9,17,13) -179.0158 estimate D2E/DX2 ! ! D28 D(14,13,17,1) -178.1291 estimate D2E/DX2 ! ! D29 D(14,13,17,5) -58.6268 estimate D2E/DX2 ! ! D30 D(14,13,17,9) 60.8755 estimate D2E/DX2 ! ! D31 D(15,13,17,1) -60.8755 estimate D2E/DX2 ! ! D32 D(15,13,17,5) 58.6268 estimate D2E/DX2 ! ! D33 D(15,13,17,9) 178.1291 estimate D2E/DX2 ! ! D34 D(16,13,17,1) 60.4977 estimate D2E/DX2 ! ! D35 D(16,13,17,5) 180.0 estimate D2E/DX2 ! ! D36 D(16,13,17,9) -60.4977 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 6 0 -1.021350 -0.293782 1.237484 2 1 0 -0.661117 0.235910 2.119953 3 1 0 -2.110869 -0.288809 1.216503 4 1 0 -0.648813 -1.317779 1.233276 5 6 0 -1.021350 1.844993 0.000000 6 1 0 -0.657357 2.350631 0.895245 7 1 0 -0.657357 2.350631 -0.895245 8 1 0 -2.110906 1.827089 0.000000 9 6 0 -1.021350 -0.293782 -1.237484 10 1 0 -0.661117 0.235910 -2.119953 11 1 0 -0.648813 -1.317779 -1.233276 12 1 0 -2.110869 -0.288809 -1.216503 13 6 0 1.006699 0.457509 0.000000 14 1 0 1.326548 1.008077 -0.889487 15 1 0 1.326548 1.008077 0.889487 16 6 0 1.580831 -0.884742 0.000000 17 7 0 -0.519191 0.419235 0.000000 18 7 0 2.015369 -1.959853 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090455 0.000000 3 H 1.089732 1.786990 0.000000 4 H 1.089666 1.788937 1.787923 0.000000 5 C 2.470977 2.685725 2.687014 3.415096 0.000000 6 H 2.691196 2.443761 3.030272 3.683961 1.090699 7 H 3.416715 3.682863 3.679514 4.241215 1.090699 8 H 2.686372 3.021248 2.440677 3.680880 1.089703 9 C 2.474968 3.418000 2.684982 2.700372 2.470977 10 H 3.418000 4.239906 3.675466 3.695706 2.685725 11 H 2.700372 3.695706 3.032788 2.466552 3.415096 12 H 2.684982 3.675466 2.433006 3.032788 2.687014 13 C 2.491744 2.706458 3.428717 2.722744 2.457253 14 H 3.425123 3.688331 4.234731 3.717227 2.646553 15 H 2.707132 2.461930 3.688453 3.070806 2.646553 16 C 2.941419 3.282742 3.932387 2.584532 3.771313 17 N 1.513910 2.132593 2.124769 2.134242 1.511605 18 N 3.678155 4.059452 4.614987 3.005178 4.868112 6 7 8 9 10 6 H 0.000000 7 H 1.790490 0.000000 8 H 1.785599 1.785599 0.000000 9 C 3.416715 2.691196 2.686372 0.000000 10 H 3.682863 2.443761 3.021248 1.090455 0.000000 11 H 4.241215 3.683961 3.680880 1.089666 1.788937 12 H 3.679514 3.030272 2.440677 1.089732 1.786990 13 C 2.674782 2.674782 3.405174 2.491744 2.706458 14 H 2.987239 2.395488 3.643907 2.707132 2.461930 15 H 2.395488 2.987239 3.643907 3.425123 3.688331 16 C 4.034673 4.034673 4.580715 2.941419 3.282742 17 N 2.133271 2.133271 2.124996 1.513910 2.132593 18 N 5.150262 5.150262 5.600632 3.678155 4.059452 11 12 13 14 15 11 H 0.000000 12 H 1.787923 0.000000 13 C 2.722744 3.428717 0.000000 14 H 3.070806 3.688453 1.093899 0.000000 15 H 3.717227 4.234731 1.093899 1.778974 0.000000 16 C 2.584532 3.932387 1.459885 2.106801 2.106801 17 N 2.134242 2.124769 1.526370 2.131824 2.131824 18 N 3.005178 4.614987 2.619361 3.173999 3.173999 16 17 18 16 C 0.000000 17 N 2.471932 0.000000 18 N 1.159606 3.476213 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 6 0 -1.021350 -0.293782 1.237484 2 1 0 -0.661117 0.235910 2.119953 3 1 0 -2.110869 -0.288809 1.216503 4 1 0 -0.648813 -1.317779 1.233276 5 6 0 -1.021350 1.844993 0.000000 6 1 0 -0.657357 2.350631 0.895245 7 1 0 -0.657357 2.350631 -0.895245 8 1 0 -2.110906 1.827089 0.000000 9 6 0 -1.021350 -0.293782 -1.237484 10 1 0 -0.661117 0.235910 -2.119953 11 1 0 -0.648813 -1.317779 -1.233276 12 1 0 -2.110869 -0.288809 -1.216503 13 6 0 1.006699 0.457509 0.000000 14 1 0 1.326548 1.008077 -0.889487 15 1 0 1.326548 1.008077 0.889487 16 6 0 1.580831 -0.884742 0.000000 17 7 0 -0.519191 0.419235 0.000000 18 7 0 2.015369 -1.959853 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4766211 1.7565422 1.7398992 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 315.9076194177 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) = -306.393761621 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 -- -14.66833 -14.51515 -10.47145 -10.42993 -10.42456 Alpha occ. eigenvalues -- -10.42455 -10.40307 -1.21469 -1.07877 -0.97234 Alpha occ. eigenvalues -- -0.94003 -0.93740 -0.83529 -0.74400 -0.72358 Alpha occ. eigenvalues -- -0.71783 -0.66910 -0.65224 -0.61723 -0.60853 Alpha occ. eigenvalues -- -0.60032 -0.59332 -0.59177 -0.59114 -0.52555 Alpha occ. eigenvalues -- -0.50892 -0.50048 Alpha virt. eigenvalues -- -0.18185 -0.14119 -0.12382 -0.08302 -0.07813 Alpha virt. eigenvalues -- -0.07107 -0.06113 -0.04153 -0.03691 -0.03558 Alpha virt. eigenvalues -- -0.02100 -0.02030 -0.01672 0.00408 0.01291 Alpha virt. eigenvalues -- 0.02380 0.03352 0.03894 0.17192 0.27894 Alpha virt. eigenvalues -- 0.27958 0.28845 0.29399 0.34992 0.36060 Alpha virt. eigenvalues -- 0.39352 0.41891 0.44257 0.47142 0.49050 Alpha virt. eigenvalues -- 0.52000 0.52640 0.54749 0.57854 0.58818 Alpha virt. eigenvalues -- 0.60929 0.61917 0.63640 0.64197 0.66887 Alpha virt. eigenvalues -- 0.68191 0.68245 0.69549 0.71473 0.72650 Alpha virt. eigenvalues -- 0.73277 0.74505 0.77625 0.77824 0.80155 Alpha virt. eigenvalues -- 0.81858 0.82399 0.99769 1.02744 1.09808 Alpha virt. eigenvalues -- 1.24650 1.25272 1.26099 1.26324 1.29063 Alpha virt. eigenvalues -- 1.30697 1.34486 1.37109 1.45175 1.52373 Alpha virt. eigenvalues -- 1.55026 1.60004 1.60937 1.61387 1.63377 Alpha virt. eigenvalues -- 1.65747 1.66705 1.68709 1.68958 1.76390 Alpha virt. eigenvalues -- 1.77197 1.81542 1.82008 1.82648 1.83826 Alpha virt. eigenvalues -- 1.85982 1.86792 1.89061 1.89094 1.90507 Alpha virt. eigenvalues -- 1.90877 1.92021 1.94604 1.97164 2.07520 Alpha virt. eigenvalues -- 2.10275 2.11230 2.16822 2.20416 2.21344 Alpha virt. eigenvalues -- 2.31424 2.38756 2.40791 2.43287 2.43650 Alpha virt. eigenvalues -- 2.45499 2.46535 2.47880 2.49428 2.53321 Alpha virt. eigenvalues -- 2.61609 2.65544 2.67047 2.67410 2.71141 Alpha virt. eigenvalues -- 2.71222 2.73145 2.76826 2.80001 2.94374 Alpha virt. eigenvalues -- 2.99784 3.03101 3.03349 3.14978 3.19398 Alpha virt. eigenvalues -- 3.20192 3.21924 3.22332 3.23271 3.29883 Alpha virt. eigenvalues -- 3.31054 3.90484 3.97325 4.09736 4.30688 Alpha virt. eigenvalues -- 4.32285 4.33548 4.54460 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.953276 0.388589 0.389947 0.387883 -0.043493 -0.002932 2 H 0.388589 0.497760 -0.022770 -0.021646 -0.002725 0.003107 3 H 0.389947 -0.022770 0.490774 -0.020522 -0.002937 -0.000404 4 H 0.387883 -0.021646 -0.020522 0.469158 0.003514 0.000025 5 C -0.043493 -0.002725 -0.002937 0.003514 4.926341 0.389316 6 H -0.002932 0.003107 -0.000404 0.000025 0.389316 0.496023 7 H 0.003737 0.000011 0.000032 -0.000174 0.389316 -0.023082 8 H -0.003007 -0.000378 0.002965 -0.000007 0.391918 -0.022235 9 C -0.044228 0.003662 -0.003282 -0.002685 -0.043493 0.003737 10 H 0.003662 -0.000188 0.000030 0.000029 -0.002725 0.000011 11 H -0.002685 0.000029 -0.000363 0.002661 0.003514 -0.000174 12 H -0.003282 0.000030 0.003272 -0.000363 -0.002937 0.000032 13 C -0.042378 -0.001308 0.003879 -0.006133 -0.045902 -0.003101 14 H 0.003580 0.000016 -0.000145 0.000103 -0.002250 -0.000470 15 H -0.002919 0.003126 -0.000047 -0.000257 -0.002250 0.003459 16 C -0.005735 -0.001206 0.000177 0.009693 0.004184 0.000126 17 N 0.229803 -0.029745 -0.028151 -0.027981 0.234918 -0.028743 18 N -0.001587 -0.000019 0.000025 0.002230 -0.000043 0.000001 7 8 9 10 11 12 1 C 0.003737 -0.003007 -0.044228 0.003662 -0.002685 -0.003282 2 H 0.000011 -0.000378 0.003662 -0.000188 0.000029 0.000030 3 H 0.000032 0.002965 -0.003282 0.000030 -0.000363 0.003272 4 H -0.000174 -0.000007 -0.002685 0.000029 0.002661 -0.000363 5 C 0.389316 0.391918 -0.043493 -0.002725 0.003514 -0.002937 6 H -0.023082 -0.022235 0.003737 0.000011 -0.000174 0.000032 7 H 0.496023 -0.022235 -0.002932 0.003107 0.000025 -0.000404 8 H -0.022235 0.488227 -0.003007 -0.000378 -0.000007 0.002965 9 C -0.002932 -0.003007 4.953276 0.388589 0.387883 0.389947 10 H 0.003107 -0.000378 0.388589 0.497760 -0.021646 -0.022770 11 H 0.000025 -0.000007 0.387883 -0.021646 0.469158 -0.020522 12 H -0.000404 0.002965 0.389947 -0.022770 -0.020522 0.490774 13 C -0.003101 0.003616 -0.042378 -0.001308 -0.006133 0.003879 14 H 0.003459 -0.000018 -0.002919 0.003126 -0.000257 -0.000047 15 H -0.000470 -0.000018 0.003580 0.000016 0.000103 -0.000145 16 C 0.000126 -0.000216 -0.005735 -0.001206 0.009693 0.000177 17 N -0.028743 -0.028040 0.229803 -0.029745 -0.027981 -0.028151 18 N 0.000001 0.000000 -0.001587 -0.000019 0.002230 0.000025 13 14 15 16 17 18 1 C -0.042378 0.003580 -0.002919 -0.005735 0.229803 -0.001587 2 H -0.001308 0.000016 0.003126 -0.001206 -0.029745 -0.000019 3 H 0.003879 -0.000145 -0.000047 0.000177 -0.028151 0.000025 4 H -0.006133 0.000103 -0.000257 0.009693 -0.027981 0.002230 5 C -0.045902 -0.002250 -0.002250 0.004184 0.234918 -0.000043 6 H -0.003101 -0.000470 0.003459 0.000126 -0.028743 0.000001 7 H -0.003101 0.003459 -0.000470 0.000126 -0.028743 0.000001 8 H 0.003616 -0.000018 -0.000018 -0.000216 -0.028040 0.000000 9 C -0.042378 -0.002919 0.003580 -0.005735 0.229803 -0.001587 10 H -0.001308 0.003126 0.000016 -0.001206 -0.029745 -0.000019 11 H -0.006133 -0.000257 0.000103 0.009693 -0.027981 0.002230 12 H 0.003879 -0.000047 -0.000145 0.000177 -0.028151 0.000025 13 C 5.056800 0.386231 0.386231 0.258712 0.221136 -0.080157 14 H 0.386231 0.471672 -0.020844 -0.029296 -0.031060 -0.000375 15 H 0.386231 -0.020844 0.471672 -0.029296 -0.031060 -0.000375 16 C 0.258712 -0.029296 -0.029296 4.680844 -0.037522 0.792302 17 N 0.221136 -0.031060 -0.031060 -0.037522 6.853487 -0.001097 18 N -0.080157 -0.000375 -0.000375 0.792302 -0.001097 6.682933 Mulliken charges: 1 1 C -0.208229 2 H 0.183656 3 H 0.187519 4 H 0.204472 5 C -0.194264 6 H 0.185304 7 H 0.185304 8 H 0.189857 9 C -0.208229 10 H 0.183656 11 H 0.204472 12 H 0.187519 13 C -0.088585 14 H 0.219492 15 H 0.219492 16 C 0.354179 17 N -0.411126 18 N -0.394488 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.367417 5 C 0.366200 9 C 0.367417 13 C 0.350400 16 C 0.354179 17 N -0.411126 18 N -0.394488 Electronic spatial extent (au): = 802.1521 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6578 Y= 4.4541 Z= 0.0000 Tot= 5.7635 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.0238 YY= -38.5558 ZZ= -34.6138 XY= 3.8588 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3740 YY= -2.1580 ZZ= 1.7840 XY= 3.8588 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -19.8582 YYY= 24.6270 ZZZ= 0.0000 XYY= -15.9712 XXY= 14.3750 XXZ= 0.0000 XZZ= -5.0118 YZZ= 2.9754 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.8522 YYYY= -380.3129 ZZZZ= -178.0902 XXXY= 120.5541 XXXZ= 0.0000 YYYX= 119.2827 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -152.1759 XXZZ= -101.4142 YYZZ= -89.2522 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 38.9219 N-N= 3.159076194177D+02 E-N=-1.330073321288D+03 KE= 3.033928029786D+02 Symmetry A' KE= 2.542683489668D+02 Symmetry A" KE= 4.912445401176D+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 6 -0.000053656 0.000021893 -0.000018391 2 1 -0.000002158 0.000004841 0.000001704 3 1 -0.000003298 -0.000004153 0.000007503 4 1 0.000001567 0.000000072 -0.000002076 5 6 0.000175938 0.000127224 0.000000000 6 1 -0.000091958 -0.000071508 -0.000187880 7 1 -0.000091958 -0.000071508 0.000187880 8 1 0.000002453 0.000009899 0.000000000 9 6 -0.000053656 0.000021893 0.000018391 10 1 -0.000002158 0.000004841 -0.000001704 11 1 0.000001567 0.000000072 0.000002076 12 1 -0.000003298 -0.000004153 -0.000007503 13 6 0.000076933 0.000171791 0.000000000 14 1 -0.000008862 -0.000052839 0.000271317 15 1 -0.000008862 -0.000052839 -0.000271317 16 6 0.000001517 -0.000007223 0.000000000 17 7 0.000052347 -0.000088338 0.000000000 18 7 0.000007540 -0.000009967 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000271317 RMS 0.000080711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000249900 RMS 0.000056741 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 0.04560 Eigenvalues --- 0.04741 0.04872 0.04872 0.04904 0.05525 Eigenvalues --- 0.05788 0.05814 0.05814 0.05870 0.05894 Eigenvalues --- 0.05894 0.06263 0.14256 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 --- 0.22529 0.29761 0.30961 0.30961 0.31190 Eigenvalues --- 0.34366 0.34366 0.34732 0.34732 0.34760 Eigenvalues --- 0.34760 0.34844 0.34844 0.34847 0.34851 Eigenvalues --- 0.34851 0.36979 1.28052 RFO step: Lambda=-1.15124215D-06 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00049000 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 2.58D-06 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06066 0.00000 0.00000 0.00001 0.00001 2.06067 R2 2.05930 0.00000 0.00000 0.00001 0.00001 2.05930 R3 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R4 2.86088 0.00000 0.00000 0.00000 0.00000 2.86087 R5 2.06112 -0.00022 0.00000 -0.00063 -0.00063 2.06049 R6 2.06112 -0.00022 0.00000 -0.00063 -0.00063 2.06049 R7 2.05924 0.00000 0.00000 -0.00001 -0.00001 2.05923 R8 2.85652 0.00000 0.00000 -0.00001 -0.00001 2.85651 R9 2.06066 0.00000 0.00000 0.00001 0.00001 2.06067 R10 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R11 2.05930 0.00000 0.00000 0.00001 0.00001 2.05930 R12 2.86088 0.00000 0.00000 0.00000 0.00000 2.86087 R13 2.06717 -0.00025 0.00000 -0.00073 -0.00073 2.06644 R14 2.06717 -0.00025 0.00000 -0.00073 -0.00073 2.06644 R15 2.75878 0.00002 0.00000 0.00005 0.00005 2.75884 R16 2.88442 0.00007 0.00000 0.00023 0.00023 2.88465 R17 2.19134 0.00001 0.00000 0.00001 0.00001 2.19135 A1 1.92160 -0.00001 0.00000 -0.00003 -0.00003 1.92156 A2 1.92481 0.00000 0.00000 0.00001 0.00001 1.92482 A3 1.89985 0.00000 0.00000 -0.00003 -0.00003 1.89982 A4 1.92413 0.00000 0.00000 -0.00001 -0.00001 1.92412 A5 1.88993 0.00001 0.00000 0.00009 0.00009 1.89002 A6 1.90290 0.00000 0.00000 -0.00003 -0.00003 1.90287 A7 1.92562 -0.00004 0.00000 -0.00016 -0.00016 1.92546 A8 1.91909 -0.00002 0.00000 -0.00019 -0.00019 1.91890 A9 1.90329 0.00004 0.00000 0.00030 0.00030 1.90358 A10 1.91909 -0.00002 0.00000 -0.00019 -0.00019 1.91890 A11 1.90329 0.00004 0.00000 0.00030 0.00030 1.90358 A12 1.89300 0.00000 0.00000 -0.00005 -0.00005 1.89295 A13 1.92481 0.00000 0.00000 0.00001 0.00001 1.92482 A14 1.92160 -0.00001 0.00000 -0.00003 -0.00003 1.92156 A15 1.89985 0.00000 0.00000 -0.00003 -0.00003 1.89982 A16 1.92413 0.00000 0.00000 -0.00001 -0.00001 1.92412 A17 1.90290 0.00000 0.00000 -0.00003 -0.00003 1.90287 A18 1.88993 0.00001 0.00000 0.00009 0.00009 1.89002 A19 1.89903 -0.00013 0.00000 -0.00124 -0.00124 1.89779 A20 1.92598 -0.00001 0.00000 0.00013 0.00013 1.92611 A21 1.88065 0.00008 0.00000 0.00041 0.00041 1.88107 A22 1.92598 -0.00001 0.00000 0.00013 0.00013 1.92611 A23 1.88065 0.00008 0.00000 0.00041 0.00041 1.88107 A24 1.94991 -0.00001 0.00000 0.00012 0.00012 1.95002 A25 1.91138 -0.00001 0.00000 -0.00031 -0.00031 1.91107 A26 1.91380 -0.00001 0.00000 -0.00013 -0.00013 1.91367 A27 1.92133 0.00002 0.00000 0.00038 0.00038 1.92171 A28 1.91138 -0.00001 0.00000 -0.00031 -0.00031 1.91107 A29 1.88436 -0.00001 0.00000 -0.00001 -0.00001 1.88434 A30 1.92133 0.00002 0.00000 0.00038 0.00038 1.92171 A31 3.12403 0.00001 0.00000 0.00011 0.00011 3.12414 A32 3.13170 0.00000 0.00000 0.00006 0.00006 3.13176 D1 -1.03372 -0.00001 0.00000 0.00017 0.00017 -1.03355 D2 -3.13144 0.00002 0.00000 0.00082 0.00082 -3.13062 D3 1.03547 -0.00001 0.00000 0.00019 0.00019 1.03566 D4 1.05523 -0.00001 0.00000 0.00016 0.00016 1.05539 D5 -1.04249 0.00002 0.00000 0.00082 0.00082 -1.04167 D6 3.12442 -0.00001 0.00000 0.00019 0.00019 3.12460 D7 -3.13419 -0.00001 0.00000 0.00019 0.00019 -3.13400 D8 1.05127 0.00002 0.00000 0.00084 0.00084 1.05211 D9 -1.06501 -0.00001 0.00000 0.00021 0.00021 -1.06479 D10 1.04011 0.00001 0.00000 0.00019 0.00019 1.04030 D11 3.13931 -0.00002 0.00000 -0.00036 -0.00036 3.13895 D12 -1.05188 0.00000 0.00000 -0.00008 -0.00008 -1.05196 D13 -3.13931 0.00002 0.00000 0.00036 0.00036 -3.13895 D14 -1.04011 -0.00001 0.00000 -0.00019 -0.00019 -1.04030 D15 1.05188 0.00000 0.00000 0.00008 0.00008 1.05196 D16 -1.04960 0.00001 0.00000 0.00027 0.00027 -1.04933 D17 1.04960 -0.00001 0.00000 -0.00027 -0.00027 1.04933 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.13144 -0.00002 0.00000 -0.00082 -0.00082 3.13062 D20 1.03372 0.00001 0.00000 -0.00017 -0.00017 1.03355 D21 -1.03547 0.00001 0.00000 -0.00019 -0.00019 -1.03566 D22 -1.05127 -0.00002 0.00000 -0.00084 -0.00084 -1.05211 D23 3.13419 0.00001 0.00000 -0.00019 -0.00019 3.13400 D24 1.06501 0.00001 0.00000 -0.00021 -0.00021 1.06479 D25 1.04249 -0.00002 0.00000 -0.00082 -0.00082 1.04167 D26 -1.05523 0.00001 0.00000 -0.00016 -0.00016 -1.05539 D27 -3.12442 0.00001 0.00000 -0.00019 -0.00019 -3.12460 D28 -3.10894 0.00004 0.00000 0.00067 0.00067 -3.10827 D29 -1.02323 0.00003 0.00000 0.00051 0.00051 -1.02272 D30 1.06248 0.00003 0.00000 0.00035 0.00035 1.06282 D31 -1.06248 -0.00003 0.00000 -0.00035 -0.00035 -1.06282 D32 1.02323 -0.00003 0.00000 -0.00051 -0.00051 1.02272 D33 3.10894 -0.00004 0.00000 -0.00067 -0.00067 3.10827 D34 1.05588 0.00001 0.00000 0.00016 0.00016 1.05605 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 -1.05588 -0.00001 0.00000 -0.00016 -0.00016 -1.05605 Item Value Threshold Converged? Maximum Force 0.000250 0.000015 NO RMS Force 0.000057 0.000010 NO Maximum Displacement 0.001565 0.000060 NO RMS Displacement 0.000490 0.000040 NO Predicted change in Energy=-5.756273D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.021670 -0.293702 1.237426 2 1 0 -0.661796 0.236205 2.119918 3 1 0 -2.111186 -0.288776 1.216068 4 1 0 -0.649100 -1.317689 1.233584 5 6 0 -1.021164 1.844786 0.000000 6 1 0 -0.657513 2.350522 0.894924 7 1 0 -0.657513 2.350522 -0.894924 8 1 0 -2.110715 1.826807 0.000000 9 6 0 -1.021670 -0.293702 -1.237426 10 1 0 -0.661796 0.236205 -2.119918 11 1 0 -0.649100 -1.317689 -1.233584 12 1 0 -2.111186 -0.288776 -1.216068 13 6 0 1.007027 0.457362 0.000000 14 1 0 1.327169 1.008137 -0.888780 15 1 0 1.327169 1.008137 0.888780 16 6 0 1.581366 -0.884832 0.000000 17 7 0 -0.518985 0.419042 0.000000 18 7 0 2.016197 -1.959829 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090460 0.000000 3 H 1.089737 1.786976 0.000000 4 H 1.089666 1.788949 1.787922 0.000000 5 C 2.470699 2.685280 2.686830 3.414881 0.000000 6 H 2.691067 2.443556 3.030214 3.683821 1.090367 7 H 3.416350 3.682340 3.679042 4.241036 1.090367 8 H 2.685853 3.020502 2.440188 3.680476 1.089699 9 C 2.474852 3.417905 2.684530 2.700601 2.470699 10 H 3.417905 4.239837 3.674934 3.696042 2.685280 11 H 2.700601 3.696042 3.032680 2.467167 3.414881 12 H 2.684530 3.674934 2.432135 3.032680 2.686830 13 C 2.492174 2.707016 3.429110 2.723103 2.457337 14 H 3.425285 3.688377 4.234932 3.717463 2.646616 15 H 2.708022 2.463242 3.689361 3.071481 2.646616 16 C 2.942185 3.283680 3.933070 2.585357 3.771468 17 N 1.513909 2.132576 2.124837 2.134220 1.511599 18 N 3.679108 4.060575 4.615900 3.006307 4.868333 6 7 8 9 10 6 H 0.000000 7 H 1.789847 0.000000 8 H 1.785206 1.785206 0.000000 9 C 3.416350 2.691067 2.685853 0.000000 10 H 3.682340 2.443556 3.020502 1.090460 0.000000 11 H 4.241036 3.683821 3.680476 1.089666 1.788949 12 H 3.679042 3.030214 2.440188 1.089737 1.786976 13 C 2.675002 2.675002 3.405245 2.492174 2.707016 14 H 2.987065 2.396038 3.644063 2.708022 2.463242 15 H 2.396038 2.987065 3.644063 3.425285 3.688377 16 C 4.034970 4.034970 4.580878 2.942185 3.283680 17 N 2.133236 2.133236 2.124949 1.513909 2.132576 18 N 5.150606 5.150606 5.600895 3.679108 4.060575 11 12 13 14 15 11 H 0.000000 12 H 1.787922 0.000000 13 C 2.723103 3.429110 0.000000 14 H 3.071481 3.689361 1.093514 0.000000 15 H 3.717463 4.234932 1.093514 1.777559 0.000000 16 C 2.585357 3.933070 1.459914 2.106627 2.106627 17 N 2.134220 2.124837 1.526493 2.131958 2.131958 18 N 3.006307 4.615900 2.619396 3.173880 3.173880 16 17 18 16 C 0.000000 17 N 2.472157 0.000000 18 N 1.159611 3.476518 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 6 0 -1.021750 -0.293899 1.237426 2 1 0 -0.662002 0.236093 2.119918 3 1 0 -2.111268 -0.289231 1.216068 4 1 0 -0.648939 -1.317798 1.233584 5 6 0 -1.021750 1.844589 0.000000 6 1 0 -0.658218 2.350411 0.894924 7 1 0 -0.658218 2.350411 -0.894924 8 1 0 -2.111296 1.826353 0.000000 9 6 0 -1.021750 -0.293899 -1.237426 10 1 0 -0.662002 0.236093 -2.119918 11 1 0 -0.648939 -1.317798 -1.233584 12 1 0 -2.111268 -0.289231 -1.216068 13 6 0 1.006769 0.457644 0.000000 14 1 0 1.326780 1.008495 -0.888780 15 1 0 1.326780 1.008495 0.888780 16 6 0 1.581425 -0.884414 0.000000 17 7 0 -0.519234 0.418963 0.000000 18 7 0 2.016510 -1.959309 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4764951 1.7562184 1.7394663 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 315.8971178916 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 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yz13712\Desktop\3rdyearlab\Ionic Liquid Part 2\RCN_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000142 Ang= -0.02 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') (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") 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. SCF Done: E(RB3LYP) = -306.393762144 A.U. after 7 cycles NFock= 7 Conv=0.80D-08 -V/T= 2.0099 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 6 0.000020103 0.000000188 0.000004213 2 1 0.000001918 -0.000003035 0.000001368 3 1 0.000004533 0.000001976 -0.000005277 4 1 0.000002800 -0.000004882 0.000000981 5 6 0.000011991 0.000002954 0.000000000 6 1 -0.000000777 0.000001028 0.000007726 7 1 -0.000000777 0.000001028 -0.000007726 8 1 -0.000004884 0.000001815 0.000000000 9 6 0.000020103 0.000000188 -0.000004213 10 1 0.000001918 -0.000003035 -0.000001368 11 1 0.000002800 -0.000004882 -0.000000981 12 1 0.000004533 0.000001976 0.000005277 13 6 -0.000035561 -0.000045638 0.000000000 14 1 -0.000008101 0.000017317 -0.000007211 15 1 -0.000008101 0.000017317 0.000007211 16 6 -0.000019392 0.000003405 0.000000000 17 7 0.000011174 0.000011393 0.000000000 18 7 -0.000004278 0.000000887 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045638 RMS 0.000010706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000075883 RMS 0.000011552 Search for a local minimum. Step number 2 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -5.23D-07 DEPred=-5.76D-07 R= 9.09D-01 Trust test= 9.09D-01 RLast= 3.37D-03 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00231 0.04657 Eigenvalues --- 0.04851 0.04872 0.04903 0.05000 0.05520 Eigenvalues --- 0.05763 0.05814 0.05814 0.05870 0.05892 Eigenvalues --- 0.05893 0.06034 0.14256 0.14535 0.15886 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16510 Eigenvalues --- 0.22325 0.29514 0.30948 0.30961 0.31187 Eigenvalues --- 0.34366 0.34576 0.34732 0.34735 0.34760 Eigenvalues --- 0.34761 0.34844 0.34845 0.34849 0.34851 Eigenvalues --- 0.36139 0.37364 1.28055 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-2.35729286D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.91060 0.08940 Iteration 1 RMS(Cart)= 0.00022582 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.69D-06 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R2 2.05930 0.00000 0.00000 -0.00001 -0.00001 2.05929 R3 2.05917 0.00001 0.00000 0.00001 0.00001 2.05918 R4 2.86087 -0.00001 0.00000 -0.00002 -0.00002 2.86085 R5 2.06049 0.00001 0.00006 -0.00006 -0.00001 2.06049 R6 2.06049 0.00001 0.00006 -0.00006 -0.00001 2.06049 R7 2.05923 0.00000 0.00000 0.00001 0.00001 2.05924 R8 2.85651 0.00000 0.00000 0.00001 0.00001 2.85652 R9 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R10 2.05917 0.00001 0.00000 0.00001 0.00001 2.05918 R11 2.05930 0.00000 0.00000 -0.00001 -0.00001 2.05929 R12 2.86087 -0.00001 0.00000 -0.00002 -0.00002 2.86085 R13 2.06644 0.00001 0.00007 -0.00006 0.00000 2.06645 R14 2.06644 0.00001 0.00007 -0.00006 0.00000 2.06645 R15 2.75884 -0.00001 0.00000 -0.00002 -0.00003 2.75881 R16 2.88465 -0.00008 -0.00002 -0.00020 -0.00022 2.88443 R17 2.19135 0.00000 0.00000 0.00000 0.00000 2.19135 A1 1.92156 0.00000 0.00000 0.00002 0.00002 1.92159 A2 1.92482 0.00000 0.00000 -0.00001 -0.00001 1.92481 A3 1.89982 0.00000 0.00000 0.00002 0.00003 1.89985 A4 1.92412 0.00000 0.00000 0.00001 0.00001 1.92413 A5 1.89002 -0.00001 -0.00001 -0.00004 -0.00005 1.88997 A6 1.90287 0.00000 0.00000 0.00000 0.00000 1.90288 A7 1.92546 0.00000 0.00001 0.00001 0.00003 1.92549 A8 1.91890 0.00000 0.00002 -0.00004 -0.00002 1.91888 A9 1.90358 0.00000 -0.00003 0.00003 0.00001 1.90359 A10 1.91890 0.00000 0.00002 -0.00004 -0.00002 1.91888 A11 1.90358 0.00000 -0.00003 0.00003 0.00001 1.90359 A12 1.89295 0.00000 0.00000 0.00000 0.00001 1.89296 A13 1.92482 0.00000 0.00000 -0.00001 -0.00001 1.92481 A14 1.92156 0.00000 0.00000 0.00002 0.00002 1.92159 A15 1.89982 0.00000 0.00000 0.00002 0.00003 1.89985 A16 1.92412 0.00000 0.00000 0.00001 0.00001 1.92413 A17 1.90287 0.00000 0.00000 0.00000 0.00000 1.90288 A18 1.89002 -0.00001 -0.00001 -0.00004 -0.00005 1.88997 A19 1.89779 0.00000 0.00011 -0.00017 -0.00006 1.89774 A20 1.92611 0.00003 -0.00001 0.00016 0.00015 1.92626 A21 1.88107 -0.00001 -0.00004 -0.00001 -0.00005 1.88102 A22 1.92611 0.00003 -0.00001 0.00016 0.00015 1.92626 A23 1.88107 -0.00001 -0.00004 -0.00001 -0.00005 1.88102 A24 1.95002 -0.00004 -0.00001 -0.00014 -0.00015 1.94988 A25 1.91107 0.00000 0.00003 0.00008 0.00011 1.91118 A26 1.91367 0.00001 0.00001 0.00004 0.00005 1.91372 A27 1.92171 -0.00001 -0.00003 -0.00011 -0.00014 1.92157 A28 1.91107 0.00000 0.00003 0.00008 0.00011 1.91118 A29 1.88434 0.00000 0.00000 0.00002 0.00002 1.88436 A30 1.92171 -0.00001 -0.00003 -0.00011 -0.00014 1.92157 A31 3.12414 -0.00001 -0.00001 -0.00013 -0.00014 3.12400 A32 3.13176 0.00000 -0.00001 -0.00007 -0.00008 3.13168 D1 -1.03355 0.00000 -0.00002 -0.00002 -0.00004 -1.03359 D2 -3.13062 -0.00001 -0.00007 -0.00019 -0.00026 -3.13088 D3 1.03566 0.00000 -0.00002 -0.00002 -0.00003 1.03563 D4 1.05539 0.00000 -0.00001 -0.00001 -0.00002 1.05537 D5 -1.04167 -0.00001 -0.00007 -0.00017 -0.00025 -1.04192 D6 3.12460 0.00001 -0.00002 0.00000 -0.00002 3.12459 D7 -3.13400 0.00000 -0.00002 -0.00002 -0.00004 -3.13404 D8 1.05211 -0.00001 -0.00008 -0.00019 -0.00026 1.05185 D9 -1.06479 0.00000 -0.00002 -0.00002 -0.00003 -1.06483 D10 1.04030 -0.00001 -0.00002 -0.00010 -0.00012 1.04018 D11 3.13895 0.00001 0.00003 0.00004 0.00007 3.13903 D12 -1.05196 0.00000 0.00001 -0.00003 -0.00002 -1.05199 D13 -3.13895 -0.00001 -0.00003 -0.00004 -0.00007 -3.13903 D14 -1.04030 0.00001 0.00002 0.00010 0.00012 -1.04018 D15 1.05196 0.00000 -0.00001 0.00003 0.00002 1.05199 D16 -1.04933 -0.00001 -0.00002 -0.00007 -0.00010 -1.04942 D17 1.04933 0.00001 0.00002 0.00007 0.00010 1.04942 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.13062 0.00001 0.00007 0.00019 0.00026 3.13088 D20 1.03355 0.00000 0.00002 0.00002 0.00004 1.03359 D21 -1.03566 0.00000 0.00002 0.00002 0.00003 -1.03563 D22 -1.05211 0.00001 0.00008 0.00019 0.00026 -1.05185 D23 3.13400 0.00000 0.00002 0.00002 0.00004 3.13404 D24 1.06479 0.00000 0.00002 0.00002 0.00003 1.06483 D25 1.04167 0.00001 0.00007 0.00017 0.00025 1.04192 D26 -1.05539 0.00000 0.00001 0.00001 0.00002 -1.05537 D27 -3.12460 -0.00001 0.00002 0.00000 0.00002 -3.12459 D28 -3.10827 0.00000 -0.00006 0.00006 0.00000 -3.10826 D29 -1.02272 0.00000 -0.00005 0.00011 0.00006 -1.02266 D30 1.06282 0.00000 -0.00003 0.00015 0.00012 1.06294 D31 -1.06282 0.00000 0.00003 -0.00015 -0.00012 -1.06294 D32 1.02272 0.00000 0.00005 -0.00011 -0.00006 1.02266 D33 3.10827 0.00000 0.00006 -0.00006 0.00000 3.10826 D34 1.05605 0.00000 -0.00001 -0.00004 -0.00006 1.05599 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 -1.05605 0.00000 0.00001 0.00004 0.00006 -1.05599 Item Value Threshold Converged? Maximum Force 0.000076 0.000015 NO RMS Force 0.000012 0.000010 NO Maximum Displacement 0.001290 0.000060 NO RMS Displacement 0.000226 0.000040 NO Predicted change in Energy=-2.835931D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.021485 -0.293733 1.237441 2 1 0 -0.661520 0.236110 2.119936 3 1 0 -2.110998 -0.288830 1.216181 4 1 0 -0.648881 -1.317715 1.233480 5 6 0 -1.021197 1.844851 0.000000 6 1 0 -0.657576 2.350590 0.894929 7 1 0 -0.657576 2.350590 -0.894929 8 1 0 -2.110754 1.826866 0.000000 9 6 0 -1.021485 -0.293733 -1.237441 10 1 0 -0.661520 0.236110 -2.119936 11 1 0 -0.648881 -1.317715 -1.233480 12 1 0 -2.110998 -0.288830 -1.216181 13 6 0 1.006895 0.457412 0.000000 14 1 0 1.326988 1.008246 -0.888763 15 1 0 1.326988 1.008246 0.888763 16 6 0 1.581022 -0.884855 0.000000 17 7 0 -0.518999 0.419106 0.000000 18 7 0 2.015515 -1.959989 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090461 0.000000 3 H 1.089731 1.786986 0.000000 4 H 1.089674 1.788948 1.787929 0.000000 5 C 2.470789 2.685431 2.686886 3.414954 0.000000 6 H 2.691131 2.443703 3.030211 3.683905 1.090363 7 H 3.416413 3.682452 3.679098 4.241069 1.090363 8 H 2.686021 3.020747 2.440342 3.680617 1.089705 9 C 2.474882 3.417936 2.684646 2.700523 2.470789 10 H 3.417936 4.239871 3.675081 3.695934 2.685431 11 H 2.700523 3.695934 3.032694 2.466961 3.414954 12 H 2.684646 3.675081 2.432362 3.032694 2.686886 13 C 2.491947 2.706790 3.428881 2.722892 2.457264 14 H 3.425086 3.688174 4.234730 3.717266 2.646465 15 H 2.707776 2.462954 3.689086 3.071316 2.646465 16 C 2.941722 3.283243 3.932601 2.584822 3.771318 17 N 1.513899 2.132587 2.124789 2.134218 1.511606 18 N 3.678456 4.059987 4.615190 3.005494 4.868103 6 7 8 9 10 6 H 0.000000 7 H 1.789858 0.000000 8 H 1.785192 1.785192 0.000000 9 C 3.416413 2.691131 2.686021 0.000000 10 H 3.682452 2.443703 3.020747 1.090461 0.000000 11 H 4.241069 3.683905 3.680617 1.089674 1.788948 12 H 3.679098 3.030211 2.440342 1.089731 1.786986 13 C 2.674974 2.674974 3.405164 2.491947 2.706790 14 H 2.986961 2.395916 3.643913 2.707776 2.462954 15 H 2.395916 2.986961 3.643913 3.425086 3.688174 16 C 4.034888 4.034888 4.580681 2.941722 3.283243 17 N 2.133245 2.133245 2.124964 1.513899 2.132587 18 N 5.150476 5.150476 5.600569 3.678456 4.059987 11 12 13 14 15 11 H 0.000000 12 H 1.787929 0.000000 13 C 2.722892 3.428881 0.000000 14 H 3.071316 3.689086 1.093516 0.000000 15 H 3.717266 4.234730 1.093516 1.777526 0.000000 16 C 2.584822 3.932601 1.459898 2.106719 2.106719 17 N 2.134218 2.124789 1.526375 2.131819 2.131819 18 N 3.005494 4.615190 2.619378 3.174018 3.174018 16 17 18 16 C 0.000000 17 N 2.471923 0.000000 18 N 1.159611 3.476184 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 6 0 -1.021507 -0.293818 1.237441 2 1 0 -0.661614 0.236073 2.119936 3 1 0 -2.111020 -0.289062 1.216181 4 1 0 -0.648765 -1.317750 1.233480 5 6 0 -1.021507 1.844766 0.000000 6 1 0 -0.657953 2.350554 0.894929 7 1 0 -0.657953 2.350554 -0.894929 8 1 0 -2.111061 1.826635 0.000000 9 6 0 -1.021507 -0.293818 -1.237441 10 1 0 -0.661614 0.236073 -2.119936 11 1 0 -0.648765 -1.317750 -1.233480 12 1 0 -2.111020 -0.289062 -1.216181 13 6 0 1.006772 0.457599 0.000000 14 1 0 1.326791 1.008477 -0.888763 15 1 0 1.326791 1.008477 0.888763 16 6 0 1.581079 -0.884591 0.000000 17 7 0 -0.519117 0.419088 0.000000 18 7 0 2.015717 -1.959666 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4766600 1.7564831 1.7397632 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 315.9085444541 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 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yz13712\Desktop\3rdyearlab\Ionic Liquid Part 2\RCN_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000083 Ang= 0.01 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') (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") 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. SCF Done: E(RB3LYP) = -306.393762163 A.U. after 7 cycles NFock= 7 Conv=0.31D-08 -V/T= 2.0099 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 6 -0.000007450 0.000000783 0.000001010 2 1 0.000000315 0.000000300 -0.000000864 3 1 -0.000000720 -0.000000984 0.000001232 4 1 -0.000001072 0.000001776 0.000000332 5 6 -0.000008818 -0.000010104 0.000000000 6 1 0.000003079 0.000000778 0.000009272 7 1 0.000003079 0.000000778 -0.000009272 8 1 -0.000001940 -0.000000292 0.000000000 9 6 -0.000007450 0.000000783 -0.000001010 10 1 0.000000315 0.000000300 0.000000864 11 1 -0.000001072 0.000001776 -0.000000332 12 1 -0.000000720 -0.000000984 -0.000001232 13 6 -0.000011683 -0.000013804 0.000000000 14 1 0.000007201 0.000005873 -0.000008346 15 1 0.000007201 0.000005873 0.000008346 16 6 0.000009629 0.000001501 0.000000000 17 7 0.000010734 0.000003125 0.000000000 18 7 -0.000000628 0.000002521 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013804 RMS 0.000005042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016609 RMS 0.000003981 Search for a local minimum. Step number 3 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.95D-08 DEPred=-2.84D-08 R= 6.87D-01 Trust test= 6.87D-01 RLast= 8.60D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 Eigenvalues --- 0.00229 0.00230 0.00230 0.00230 0.04682 Eigenvalues --- 0.04817 0.04872 0.04904 0.05521 0.05522 Eigenvalues --- 0.05689 0.05814 0.05820 0.05870 0.05881 Eigenvalues --- 0.05894 0.05930 0.14256 0.14524 0.15902 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16077 0.16715 Eigenvalues --- 0.24426 0.30601 0.30961 0.31034 0.33476 Eigenvalues --- 0.34366 0.34555 0.34732 0.34760 0.34761 Eigenvalues --- 0.34805 0.34844 0.34846 0.34851 0.35207 Eigenvalues --- 0.35602 0.37040 1.28054 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.57911554D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.75991 0.21771 0.02237 Iteration 1 RMS(Cart)= 0.00005853 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.56D-07 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R2 2.05929 0.00000 0.00000 0.00000 0.00000 2.05930 R3 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R4 2.86085 0.00000 0.00000 0.00000 0.00001 2.86086 R5 2.06049 0.00001 0.00002 0.00001 0.00002 2.06051 R6 2.06049 0.00001 0.00002 0.00001 0.00002 2.06051 R7 2.05924 0.00000 0.00000 0.00001 0.00000 2.05925 R8 2.85652 -0.00001 0.00000 -0.00001 -0.00002 2.85650 R9 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R10 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R11 2.05929 0.00000 0.00000 0.00000 0.00000 2.05930 R12 2.86085 0.00000 0.00000 0.00000 0.00001 2.86086 R13 2.06645 0.00001 0.00002 0.00002 0.00003 2.06648 R14 2.06645 0.00001 0.00002 0.00002 0.00003 2.06648 R15 2.75881 0.00000 0.00001 -0.00001 0.00000 2.75881 R16 2.88443 0.00001 0.00005 -0.00003 0.00002 2.88445 R17 2.19135 0.00000 0.00000 0.00000 0.00000 2.19135 A1 1.92159 0.00000 0.00000 0.00000 0.00000 1.92159 A2 1.92481 0.00000 0.00000 0.00000 0.00000 1.92481 A3 1.89985 0.00000 -0.00001 0.00000 -0.00001 1.89984 A4 1.92413 0.00000 0.00000 0.00000 0.00000 1.92413 A5 1.88997 0.00000 0.00001 0.00000 0.00001 1.88998 A6 1.90288 0.00000 0.00000 0.00000 0.00000 1.90288 A7 1.92549 0.00000 0.00000 0.00003 0.00003 1.92551 A8 1.91888 0.00000 0.00001 0.00000 0.00001 1.91889 A9 1.90359 0.00000 -0.00001 -0.00001 -0.00002 1.90357 A10 1.91888 0.00000 0.00001 0.00000 0.00001 1.91889 A11 1.90359 0.00000 -0.00001 -0.00001 -0.00002 1.90357 A12 1.89296 0.00000 0.00000 0.00001 0.00001 1.89296 A13 1.92481 0.00000 0.00000 0.00000 0.00000 1.92481 A14 1.92159 0.00000 0.00000 0.00000 0.00000 1.92159 A15 1.89985 0.00000 -0.00001 0.00000 -0.00001 1.89984 A16 1.92413 0.00000 0.00000 0.00000 0.00000 1.92413 A17 1.90288 0.00000 0.00000 0.00000 0.00000 1.90288 A18 1.88997 0.00000 0.00001 0.00000 0.00001 1.88998 A19 1.89774 0.00000 0.00004 -0.00006 -0.00002 1.89772 A20 1.92626 -0.00001 -0.00004 0.00002 -0.00002 1.92624 A21 1.88102 0.00000 0.00000 0.00000 0.00001 1.88102 A22 1.92626 -0.00001 -0.00004 0.00002 -0.00002 1.92624 A23 1.88102 0.00000 0.00000 0.00000 0.00001 1.88102 A24 1.94988 0.00002 0.00003 0.00002 0.00005 1.94993 A25 1.91118 0.00000 -0.00002 -0.00002 -0.00003 1.91114 A26 1.91372 0.00000 -0.00001 0.00001 0.00000 1.91372 A27 1.92157 0.00000 0.00003 0.00001 0.00004 1.92161 A28 1.91118 0.00000 -0.00002 -0.00002 -0.00003 1.91114 A29 1.88436 0.00000 0.00000 0.00000 -0.00001 1.88436 A30 1.92157 0.00000 0.00003 0.00001 0.00004 1.92161 A31 3.12400 0.00000 0.00003 -0.00004 -0.00001 3.12399 A32 3.13168 0.00000 0.00002 -0.00002 0.00000 3.13168 D1 -1.03359 0.00000 0.00000 -0.00006 -0.00006 -1.03364 D2 -3.13088 0.00000 0.00004 -0.00004 0.00000 -3.13088 D3 1.03563 0.00000 0.00000 -0.00007 -0.00006 1.03557 D4 1.05537 0.00000 0.00000 -0.00006 -0.00006 1.05531 D5 -1.04192 0.00000 0.00004 -0.00004 0.00000 -1.04192 D6 3.12459 0.00000 0.00000 -0.00006 -0.00006 3.12452 D7 -3.13404 0.00000 0.00000 -0.00006 -0.00005 -3.13410 D8 1.05185 0.00000 0.00004 -0.00004 0.00001 1.05186 D9 -1.06483 0.00000 0.00000 -0.00006 -0.00006 -1.06489 D10 1.04018 0.00000 0.00002 -0.00001 0.00002 1.04020 D11 3.13903 0.00000 -0.00001 -0.00001 -0.00002 3.13901 D12 -1.05199 0.00000 0.00001 -0.00001 0.00000 -1.05199 D13 -3.13903 0.00000 0.00001 0.00001 0.00002 -3.13901 D14 -1.04018 0.00000 -0.00002 0.00001 -0.00002 -1.04020 D15 1.05199 0.00000 -0.00001 0.00001 0.00000 1.05199 D16 -1.04942 0.00000 0.00002 0.00000 0.00002 -1.04940 D17 1.04942 0.00000 -0.00002 0.00000 -0.00002 1.04940 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.13088 0.00000 -0.00004 0.00004 0.00000 3.13088 D20 1.03359 0.00000 0.00000 0.00006 0.00006 1.03364 D21 -1.03563 0.00000 0.00000 0.00007 0.00006 -1.03557 D22 -1.05185 0.00000 -0.00004 0.00004 -0.00001 -1.05186 D23 3.13404 0.00000 0.00000 0.00006 0.00005 3.13410 D24 1.06483 0.00000 0.00000 0.00006 0.00006 1.06489 D25 1.04192 0.00000 -0.00004 0.00004 0.00000 1.04192 D26 -1.05537 0.00000 0.00000 0.00006 0.00006 -1.05531 D27 -3.12459 0.00000 0.00000 0.00006 0.00006 -3.12452 D28 -3.10826 0.00000 -0.00002 0.00005 0.00003 -3.10823 D29 -1.02266 0.00000 -0.00003 0.00003 0.00001 -1.02265 D30 1.06294 0.00000 -0.00004 0.00002 -0.00001 1.06293 D31 -1.06294 0.00000 0.00004 -0.00002 0.00001 -1.06293 D32 1.02266 0.00000 0.00003 -0.00003 -0.00001 1.02265 D33 3.10826 0.00000 0.00002 -0.00005 -0.00003 3.10823 D34 1.05599 0.00000 0.00001 0.00001 0.00002 1.05601 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 -1.05599 0.00000 -0.00001 -0.00001 -0.00002 -1.05601 Item Value Threshold Converged? Maximum Force 0.000017 0.000015 NO RMS Force 0.000004 0.000010 YES Maximum Displacement 0.000288 0.000060 NO RMS Displacement 0.000059 0.000040 NO Predicted change in Energy=-2.757148D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.021523 -0.293727 1.237445 2 1 0 -0.661525 0.236102 2.119933 3 1 0 -2.111037 -0.288765 1.216191 4 1 0 -0.648979 -1.317728 1.233492 5 6 0 -1.021193 1.844817 0.000000 6 1 0 -0.657559 2.350543 0.894947 7 1 0 -0.657559 2.350543 -0.894947 8 1 0 -2.110752 1.826835 0.000000 9 6 0 -1.021523 -0.293727 -1.237445 10 1 0 -0.661525 0.236102 -2.119933 11 1 0 -0.648979 -1.317728 -1.233492 12 1 0 -2.111037 -0.288765 -1.216191 13 6 0 1.006912 0.457402 0.000000 14 1 0 1.327012 1.008255 -0.888769 15 1 0 1.327012 1.008255 0.888769 16 6 0 1.581120 -0.884829 0.000000 17 7 0 -0.518992 0.419082 0.000000 18 7 0 2.015667 -1.959940 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090460 0.000000 3 H 1.089732 1.786986 0.000000 4 H 1.089672 1.788945 1.787926 0.000000 5 C 2.470757 2.685413 2.686829 3.414929 0.000000 6 H 2.691084 2.443658 3.030138 3.683870 1.090376 7 H 3.416391 3.682442 3.679055 4.241055 1.090376 8 H 2.685976 3.020729 2.440263 3.680565 1.089707 9 C 2.474889 3.417938 2.684659 2.700537 2.470757 10 H 3.417938 4.239866 3.675091 3.695945 2.685413 11 H 2.700537 3.695945 3.032710 2.466985 3.414929 12 H 2.684659 3.675091 2.432382 3.032710 2.686829 13 C 2.491990 2.706801 3.428919 2.722970 2.457260 14 H 3.425136 3.688196 4.234772 3.717356 2.646471 15 H 2.707831 2.462978 3.689125 3.071412 2.646471 16 C 2.941840 3.283300 3.932739 2.585005 3.771339 17 N 1.513903 2.132584 2.124800 2.134223 1.511597 18 N 3.678595 4.060059 4.615370 3.005708 4.868131 6 7 8 9 10 6 H 0.000000 7 H 1.789895 0.000000 8 H 1.785208 1.785208 0.000000 9 C 3.416391 2.691084 2.685976 0.000000 10 H 3.682442 2.443658 3.020729 1.090460 0.000000 11 H 4.241055 3.683870 3.680565 1.089672 1.788945 12 H 3.679055 3.030138 2.440263 1.089732 1.786986 13 C 2.674953 2.674953 3.405168 2.491990 2.706801 14 H 2.986956 2.395891 3.643927 2.707831 2.462978 15 H 2.395891 2.986956 3.643927 3.425136 3.688196 16 C 4.034879 4.034879 4.580725 2.941840 3.283300 17 N 2.133231 2.133231 2.124963 1.513903 2.132584 18 N 5.150469 5.150469 5.600625 3.678595 4.060059 11 12 13 14 15 11 H 0.000000 12 H 1.787926 0.000000 13 C 2.722970 3.428919 0.000000 14 H 3.071412 3.689125 1.093533 0.000000 15 H 3.717356 4.234772 1.093533 1.777539 0.000000 16 C 2.585005 3.932739 1.459897 2.106715 2.106715 17 N 2.134223 2.124800 1.526385 2.131846 2.131846 18 N 3.005708 4.615370 2.619377 3.174010 3.174010 16 17 18 16 C 0.000000 17 N 2.471974 0.000000 18 N 1.159610 3.476240 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 6 0 -1.021561 -0.293835 1.237445 2 1 0 -0.661644 0.236050 2.119933 3 1 0 -2.111075 -0.289041 1.216191 4 1 0 -0.648858 -1.317779 1.233492 5 6 0 -1.021561 1.844709 0.000000 6 1 0 -0.658005 2.350491 0.894947 7 1 0 -0.658005 2.350491 -0.894947 8 1 0 -2.111117 1.826559 0.000000 9 6 0 -1.021561 -0.293835 -1.237445 10 1 0 -0.661644 0.236050 -2.119933 11 1 0 -0.648858 -1.317779 -1.233492 12 1 0 -2.111075 -0.289041 -1.216191 13 6 0 1.006758 0.457608 0.000000 14 1 0 1.326773 1.008510 -0.888769 15 1 0 1.326773 1.008510 0.888769 16 6 0 1.581174 -0.884535 0.000000 17 7 0 -0.519140 0.419051 0.000000 18 7 0 2.015887 -1.959579 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4766129 1.7564306 1.7397093 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 315.9063333064 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 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yz13712\Desktop\3rdyearlab\Ionic Liquid Part 2\RCN_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000019 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') (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") 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. SCF Done: E(RB3LYP) = -306.393762166 A.U. after 5 cycles NFock= 5 Conv=0.64D-08 -V/T= 2.0099 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 6 -0.000000987 -0.000000919 0.000000295 2 1 0.000000153 0.000000037 -0.000000229 3 1 0.000000054 -0.000000493 -0.000000158 4 1 0.000000458 0.000000115 0.000000126 5 6 -0.000000709 0.000000376 0.000000000 6 1 -0.000000624 0.000000360 0.000000358 7 1 -0.000000624 0.000000360 -0.000000358 8 1 0.000000046 0.000000067 0.000000000 9 6 -0.000000987 -0.000000919 -0.000000295 10 1 0.000000153 0.000000037 0.000000229 11 1 0.000000458 0.000000115 -0.000000126 12 1 0.000000054 -0.000000493 0.000000158 13 6 -0.000004339 -0.000003535 0.000000000 14 1 0.000001246 0.000001199 -0.000000435 15 1 0.000001246 0.000001199 0.000000435 16 6 -0.000000835 0.000001501 0.000000000 17 7 0.000004559 0.000000476 0.000000000 18 7 0.000000678 0.000000516 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004559 RMS 0.000001133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002289 RMS 0.000000537 Search for a local minimum. Step number 4 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.05D-09 DEPred=-2.76D-09 R= 1.11D+00 Trust test= 1.11D+00 RLast= 2.50D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00239 0.04725 Eigenvalues --- 0.04870 0.04880 0.04904 0.05437 0.05521 Eigenvalues --- 0.05619 0.05809 0.05814 0.05867 0.05870 Eigenvalues --- 0.05894 0.05920 0.14256 0.14514 0.15613 Eigenvalues --- 0.15990 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16278 0.16493 Eigenvalues --- 0.23898 0.30578 0.30870 0.30961 0.33960 Eigenvalues --- 0.34299 0.34366 0.34701 0.34732 0.34760 Eigenvalues --- 0.34761 0.34844 0.34845 0.34851 0.35098 Eigenvalues --- 0.35579 0.37533 1.28056 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-5.97634423D-11. DidBck=F Rises=F RFO-DIIS coefs: 0.96348 0.02296 0.01330 0.00026 Iteration 1 RMS(Cart)= 0.00002096 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.31D-07 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R2 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R3 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R4 2.86086 0.00000 0.00000 0.00000 0.00000 2.86086 R5 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R6 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R7 2.05925 0.00000 0.00000 0.00000 0.00000 2.05925 R8 2.85650 0.00000 0.00000 0.00000 0.00000 2.85651 R9 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R10 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R11 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R12 2.86086 0.00000 0.00000 0.00000 0.00000 2.86086 R13 2.06648 0.00000 0.00000 0.00001 0.00001 2.06648 R14 2.06648 0.00000 0.00000 0.00001 0.00001 2.06648 R15 2.75881 0.00000 0.00000 0.00000 0.00000 2.75880 R16 2.88445 0.00000 0.00000 -0.00001 -0.00001 2.88444 R17 2.19135 0.00000 0.00000 0.00000 0.00000 2.19135 A1 1.92159 0.00000 0.00000 0.00000 0.00000 1.92159 A2 1.92481 0.00000 0.00000 0.00000 0.00000 1.92480 A3 1.89984 0.00000 0.00000 0.00000 0.00000 1.89984 A4 1.92413 0.00000 0.00000 0.00000 0.00000 1.92413 A5 1.88998 0.00000 0.00000 0.00000 0.00000 1.88998 A6 1.90288 0.00000 0.00000 0.00000 0.00000 1.90288 A7 1.92551 0.00000 0.00000 0.00000 0.00000 1.92552 A8 1.91889 0.00000 0.00000 0.00000 0.00000 1.91888 A9 1.90357 0.00000 0.00000 0.00000 0.00000 1.90357 A10 1.91889 0.00000 0.00000 0.00000 0.00000 1.91888 A11 1.90357 0.00000 0.00000 0.00000 0.00000 1.90357 A12 1.89296 0.00000 0.00000 0.00000 0.00000 1.89296 A13 1.92481 0.00000 0.00000 0.00000 0.00000 1.92480 A14 1.92159 0.00000 0.00000 0.00000 0.00000 1.92159 A15 1.89984 0.00000 0.00000 0.00000 0.00000 1.89984 A16 1.92413 0.00000 0.00000 0.00000 0.00000 1.92413 A17 1.90288 0.00000 0.00000 0.00000 0.00000 1.90288 A18 1.88998 0.00000 0.00000 0.00000 0.00000 1.88998 A19 1.89772 0.00000 0.00000 -0.00001 -0.00001 1.89770 A20 1.92624 0.00000 0.00000 0.00000 0.00000 1.92623 A21 1.88102 0.00000 0.00000 0.00001 0.00001 1.88103 A22 1.92624 0.00000 0.00000 0.00000 0.00000 1.92623 A23 1.88102 0.00000 0.00000 0.00001 0.00001 1.88103 A24 1.94993 0.00000 0.00000 0.00000 0.00000 1.94993 A25 1.91114 0.00000 0.00000 0.00000 0.00000 1.91114 A26 1.91372 0.00000 0.00000 -0.00001 -0.00001 1.91371 A27 1.92161 0.00000 0.00000 0.00000 0.00000 1.92161 A28 1.91114 0.00000 0.00000 0.00000 0.00000 1.91114 A29 1.88436 0.00000 0.00000 0.00001 0.00001 1.88436 A30 1.92161 0.00000 0.00000 0.00000 0.00000 1.92161 A31 3.12399 0.00000 0.00000 0.00001 0.00001 3.12400 A32 3.13168 0.00000 0.00000 0.00001 0.00001 3.13168 D1 -1.03364 0.00000 0.00000 0.00003 0.00004 -1.03361 D2 -3.13088 0.00000 0.00000 0.00004 0.00004 -3.13083 D3 1.03557 0.00000 0.00000 0.00004 0.00004 1.03561 D4 1.05531 0.00000 0.00000 0.00004 0.00004 1.05535 D5 -1.04192 0.00000 0.00000 0.00004 0.00004 -1.04188 D6 3.12452 0.00000 0.00000 0.00004 0.00005 3.12457 D7 -3.13410 0.00000 0.00000 0.00004 0.00004 -3.13406 D8 1.05186 0.00000 0.00000 0.00004 0.00004 1.05190 D9 -1.06489 0.00000 0.00000 0.00004 0.00005 -1.06484 D10 1.04020 0.00000 0.00000 0.00000 0.00000 1.04020 D11 3.13901 0.00000 0.00000 -0.00001 -0.00001 3.13900 D12 -1.05199 0.00000 0.00000 0.00000 0.00000 -1.05199 D13 -3.13901 0.00000 0.00000 0.00001 0.00001 -3.13900 D14 -1.04020 0.00000 0.00000 0.00000 0.00000 -1.04020 D15 1.05199 0.00000 0.00000 0.00000 0.00000 1.05199 D16 -1.04940 0.00000 0.00000 0.00000 0.00000 -1.04940 D17 1.04940 0.00000 0.00000 0.00000 0.00000 1.04940 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.13088 0.00000 0.00000 -0.00004 -0.00004 3.13083 D20 1.03364 0.00000 0.00000 -0.00003 -0.00004 1.03361 D21 -1.03557 0.00000 0.00000 -0.00004 -0.00004 -1.03561 D22 -1.05186 0.00000 0.00000 -0.00004 -0.00004 -1.05190 D23 3.13410 0.00000 0.00000 -0.00004 -0.00004 3.13406 D24 1.06489 0.00000 0.00000 -0.00004 -0.00005 1.06484 D25 1.04192 0.00000 0.00000 -0.00004 -0.00004 1.04188 D26 -1.05531 0.00000 0.00000 -0.00004 -0.00004 -1.05535 D27 -3.12452 0.00000 0.00000 -0.00004 -0.00005 -3.12457 D28 -3.10823 0.00000 0.00000 0.00000 0.00000 -3.10823 D29 -1.02265 0.00000 0.00000 0.00000 0.00000 -1.02265 D30 1.06293 0.00000 0.00000 0.00001 0.00001 1.06293 D31 -1.06293 0.00000 0.00000 -0.00001 -0.00001 -1.06293 D32 1.02265 0.00000 0.00000 0.00000 0.00000 1.02265 D33 3.10823 0.00000 0.00000 0.00000 0.00000 3.10823 D34 1.05601 0.00000 0.00000 0.00000 0.00000 1.05601 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 -1.05601 0.00000 0.00000 0.00000 0.00000 -1.05601 Item Value Threshold Converged? Maximum Force 0.000002 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000068 0.000060 NO RMS Displacement 0.000021 0.000040 YES Predicted change in Energy=-1.135047D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.021527 -0.293725 1.237443 2 1 0 -0.661561 0.236125 2.119931 3 1 0 -2.111041 -0.288795 1.216166 4 1 0 -0.648953 -1.317715 1.233511 5 6 0 -1.021188 1.844823 0.000000 6 1 0 -0.657557 2.350550 0.894949 7 1 0 -0.657557 2.350550 -0.894949 8 1 0 -2.110747 1.826843 0.000000 9 6 0 -1.021527 -0.293725 -1.237443 10 1 0 -0.661561 0.236125 -2.119931 11 1 0 -0.648953 -1.317715 -1.233511 12 1 0 -2.111041 -0.288795 -1.216166 13 6 0 1.006911 0.457393 0.000000 14 1 0 1.327024 1.008246 -0.888768 15 1 0 1.327024 1.008246 0.888768 16 6 0 1.581111 -0.884840 0.000000 17 7 0 -0.518989 0.419084 0.000000 18 7 0 2.015668 -1.959947 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090460 0.000000 3 H 1.089732 1.786987 0.000000 4 H 1.089671 1.788944 1.787926 0.000000 5 C 2.470759 2.685395 2.686850 3.414931 0.000000 6 H 2.691090 2.443642 3.030171 3.683866 1.090377 7 H 3.416395 3.682432 3.679071 4.241059 1.090377 8 H 2.685977 3.020700 2.440284 3.680576 1.089707 9 C 2.474885 3.417934 2.684634 2.700552 2.470759 10 H 3.417934 4.239862 3.675061 3.695965 2.685395 11 H 2.700552 3.695965 3.032704 2.467022 3.414931 12 H 2.684634 3.675061 2.432332 3.032704 2.686850 13 C 2.491988 2.706819 3.428918 2.722948 2.457265 14 H 3.425141 3.688212 4.234779 3.717344 2.646483 15 H 2.707840 2.463007 3.689146 3.071389 2.646483 16 C 2.941838 3.283329 3.932724 2.584979 3.771342 17 N 1.513904 2.132583 2.124802 2.134224 1.511600 18 N 3.678603 4.060098 4.615358 3.005697 4.868138 6 7 8 9 10 6 H 0.000000 7 H 1.789898 0.000000 8 H 1.785207 1.785207 0.000000 9 C 3.416395 2.691090 2.685977 0.000000 10 H 3.682432 2.443642 3.020700 1.090460 0.000000 11 H 4.241059 3.683866 3.680576 1.089671 1.788944 12 H 3.679071 3.030171 2.440284 1.089732 1.786987 13 C 2.674964 2.674964 3.405171 2.491988 2.706819 14 H 2.986970 2.395909 3.643937 2.707840 2.463007 15 H 2.395909 2.986970 3.643937 3.425141 3.688212 16 C 4.034887 4.034887 4.580725 2.941838 3.283329 17 N 2.133235 2.133235 2.124966 1.513904 2.132583 18 N 5.150480 5.150480 5.600632 3.678603 4.060098 11 12 13 14 15 11 H 0.000000 12 H 1.787926 0.000000 13 C 2.722948 3.428918 0.000000 14 H 3.071389 3.689146 1.093535 0.000000 15 H 3.717344 4.234779 1.093535 1.777535 0.000000 16 C 2.584979 3.932724 1.459895 2.106713 2.106713 17 N 2.134224 2.124802 1.526381 2.131850 2.131850 18 N 3.005697 4.615358 2.619374 3.174005 3.174005 16 17 18 16 C 0.000000 17 N 2.471971 0.000000 18 N 1.159610 3.476244 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 6 0 -1.021563 -0.293836 1.237443 2 1 0 -0.661681 0.236072 2.119931 3 1 0 -2.111077 -0.289079 1.216166 4 1 0 -0.648826 -1.317767 1.233511 5 6 0 -1.021563 1.844712 0.000000 6 1 0 -0.658012 2.350497 0.894949 7 1 0 -0.658012 2.350497 -0.894949 8 1 0 -2.111119 1.826560 0.000000 9 6 0 -1.021563 -0.293836 -1.237443 10 1 0 -0.661681 0.236072 -2.119931 11 1 0 -0.648826 -1.317767 -1.233511 12 1 0 -2.111077 -0.289079 -1.216166 13 6 0 1.006757 0.457604 0.000000 14 1 0 1.326782 1.008508 -0.888768 15 1 0 1.326782 1.008508 0.888768 16 6 0 1.581170 -0.884538 0.000000 17 7 0 -0.519137 0.419053 0.000000 18 7 0 2.015897 -1.959576 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4766207 1.7564275 1.7397055 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 315.9062583016 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 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yz13712\Desktop\3rdyearlab\Ionic Liquid Part 2\RCN_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000001 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') (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") 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. SCF Done: E(RB3LYP) = -306.393762167 A.U. after 4 cycles NFock= 4 Conv=0.84D-08 -V/T= 2.0099 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 6 -0.000000158 -0.000000168 0.000000633 2 1 0.000000109 -0.000000115 0.000000039 3 1 0.000000229 -0.000000174 -0.000000053 4 1 0.000000239 -0.000000182 -0.000000116 5 6 -0.000000123 0.000000422 0.000000000 6 1 -0.000000413 -0.000000224 -0.000000370 7 1 -0.000000413 -0.000000224 0.000000370 8 1 -0.000000185 -0.000000393 0.000000000 9 6 -0.000000158 -0.000000168 -0.000000633 10 1 0.000000109 -0.000000115 -0.000000039 11 1 0.000000239 -0.000000182 0.000000116 12 1 0.000000229 -0.000000174 0.000000053 13 6 -0.000001767 0.000000155 0.000000000 14 1 -0.000000108 0.000000184 0.000000320 15 1 -0.000000108 0.000000184 -0.000000320 16 6 0.000000280 0.000000660 0.000000000 17 7 0.000001554 0.000000419 0.000000000 18 7 0.000000445 0.000000095 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001767 RMS 0.000000413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001532 RMS 0.000000219 Search for a local minimum. Step number 5 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.45D-10 DEPred=-1.14D-10 R= 1.28D+00 Trust test= 1.28D+00 RLast= 1.82D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00329 0.04635 Eigenvalues --- 0.04863 0.04872 0.04903 0.05300 0.05521 Eigenvalues --- 0.05556 0.05807 0.05814 0.05870 0.05894 Eigenvalues --- 0.05897 0.05927 0.14143 0.14256 0.14680 Eigenvalues --- 0.15982 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16066 0.16229 0.16391 Eigenvalues --- 0.22979 0.29789 0.30961 0.31268 0.33551 Eigenvalues --- 0.34366 0.34463 0.34732 0.34760 0.34761 Eigenvalues --- 0.34817 0.34844 0.34851 0.34857 0.35114 Eigenvalues --- 0.36896 0.37189 1.28132 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-8.76322304D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.88899 0.16718 -0.03684 -0.01702 -0.00232 Iteration 1 RMS(Cart)= 0.00000886 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.91D-07 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R2 2.05930 0.00000 0.00000 0.00000 0.00000 2.05929 R3 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R4 2.86086 0.00000 0.00000 0.00000 0.00000 2.86087 R5 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R6 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R7 2.05925 0.00000 0.00000 0.00000 0.00000 2.05925 R8 2.85651 0.00000 0.00000 0.00000 0.00000 2.85651 R9 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R10 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R11 2.05930 0.00000 0.00000 0.00000 0.00000 2.05929 R12 2.86086 0.00000 0.00000 0.00000 0.00000 2.86087 R13 2.06648 0.00000 0.00000 0.00000 0.00000 2.06648 R14 2.06648 0.00000 0.00000 0.00000 0.00000 2.06648 R15 2.75880 0.00000 0.00000 0.00000 0.00000 2.75880 R16 2.88444 0.00000 0.00000 0.00000 -0.00001 2.88444 R17 2.19135 0.00000 0.00000 0.00000 0.00000 2.19135 A1 1.92159 0.00000 0.00000 0.00000 0.00000 1.92159 A2 1.92480 0.00000 0.00000 0.00000 0.00000 1.92480 A3 1.89984 0.00000 0.00000 0.00000 0.00000 1.89984 A4 1.92413 0.00000 0.00000 0.00000 0.00000 1.92413 A5 1.88998 0.00000 0.00000 0.00000 0.00000 1.88998 A6 1.90288 0.00000 0.00000 0.00000 0.00000 1.90288 A7 1.92552 0.00000 0.00000 0.00000 0.00000 1.92552 A8 1.91888 0.00000 0.00000 0.00000 0.00000 1.91888 A9 1.90357 0.00000 0.00000 0.00000 0.00000 1.90357 A10 1.91888 0.00000 0.00000 0.00000 0.00000 1.91888 A11 1.90357 0.00000 0.00000 0.00000 0.00000 1.90357 A12 1.89296 0.00000 0.00000 0.00000 0.00000 1.89296 A13 1.92480 0.00000 0.00000 0.00000 0.00000 1.92480 A14 1.92159 0.00000 0.00000 0.00000 0.00000 1.92159 A15 1.89984 0.00000 0.00000 0.00000 0.00000 1.89984 A16 1.92413 0.00000 0.00000 0.00000 0.00000 1.92413 A17 1.90288 0.00000 0.00000 0.00000 0.00000 1.90288 A18 1.88998 0.00000 0.00000 0.00000 0.00000 1.88998 A19 1.89770 0.00000 0.00000 0.00000 0.00000 1.89770 A20 1.92623 0.00000 0.00000 0.00000 0.00000 1.92623 A21 1.88103 0.00000 0.00000 0.00000 0.00000 1.88103 A22 1.92623 0.00000 0.00000 0.00000 0.00000 1.92623 A23 1.88103 0.00000 0.00000 0.00000 0.00000 1.88103 A24 1.94993 0.00000 0.00000 0.00000 0.00000 1.94993 A25 1.91114 0.00000 0.00000 0.00000 0.00000 1.91114 A26 1.91371 0.00000 0.00000 0.00000 0.00000 1.91371 A27 1.92161 0.00000 0.00000 0.00000 0.00000 1.92161 A28 1.91114 0.00000 0.00000 0.00000 0.00000 1.91114 A29 1.88436 0.00000 0.00000 0.00000 0.00000 1.88436 A30 1.92161 0.00000 0.00000 0.00000 0.00000 1.92161 A31 3.12400 0.00000 0.00000 0.00001 0.00000 3.12400 A32 3.13168 0.00000 0.00000 0.00000 0.00000 3.13169 D1 -1.03361 0.00000 -0.00001 -0.00001 -0.00002 -1.03362 D2 -3.13083 0.00000 -0.00001 -0.00001 -0.00002 -3.13085 D3 1.03561 0.00000 -0.00001 -0.00001 -0.00002 1.03559 D4 1.05535 0.00000 -0.00001 -0.00001 -0.00002 1.05533 D5 -1.04188 0.00000 -0.00001 -0.00001 -0.00002 -1.04189 D6 3.12457 0.00000 -0.00001 -0.00001 -0.00002 3.12455 D7 -3.13406 0.00000 -0.00001 -0.00001 -0.00002 -3.13407 D8 1.05190 0.00000 -0.00001 -0.00001 -0.00002 1.05188 D9 -1.06484 0.00000 -0.00001 -0.00001 -0.00002 -1.06486 D10 1.04020 0.00000 0.00000 0.00000 0.00000 1.04020 D11 3.13900 0.00000 0.00000 0.00000 0.00000 3.13900 D12 -1.05199 0.00000 0.00000 0.00000 0.00000 -1.05199 D13 -3.13900 0.00000 0.00000 0.00000 0.00000 -3.13900 D14 -1.04020 0.00000 0.00000 0.00000 0.00000 -1.04020 D15 1.05199 0.00000 0.00000 0.00000 0.00000 1.05199 D16 -1.04940 0.00000 0.00000 0.00000 0.00000 -1.04940 D17 1.04940 0.00000 0.00000 0.00000 0.00000 1.04940 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.13083 0.00000 0.00001 0.00001 0.00002 3.13085 D20 1.03361 0.00000 0.00001 0.00001 0.00002 1.03362 D21 -1.03561 0.00000 0.00001 0.00001 0.00002 -1.03559 D22 -1.05190 0.00000 0.00001 0.00001 0.00002 -1.05188 D23 3.13406 0.00000 0.00001 0.00001 0.00002 3.13407 D24 1.06484 0.00000 0.00001 0.00001 0.00002 1.06486 D25 1.04188 0.00000 0.00001 0.00001 0.00002 1.04189 D26 -1.05535 0.00000 0.00001 0.00001 0.00002 -1.05533 D27 -3.12457 0.00000 0.00001 0.00001 0.00002 -3.12455 D28 -3.10823 0.00000 0.00000 0.00000 0.00000 -3.10823 D29 -1.02265 0.00000 0.00000 0.00000 0.00000 -1.02265 D30 1.06293 0.00000 0.00000 0.00000 0.00000 1.06294 D31 -1.06293 0.00000 0.00000 0.00000 0.00000 -1.06294 D32 1.02265 0.00000 0.00000 0.00000 0.00000 1.02265 D33 3.10823 0.00000 0.00000 0.00000 0.00000 3.10823 D34 1.05601 0.00000 0.00000 0.00000 0.00000 1.05601 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 -1.05601 0.00000 0.00000 0.00000 0.00000 -1.05601 Item Value Threshold Converged? Maximum Force 0.000002 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000028 0.000060 YES RMS Displacement 0.000009 0.000040 YES Predicted change in Energy=-1.691025D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0897 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0897 -DE/DX = 0.0 ! ! R4 R(1,17) 1.5139 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0904 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0904 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0897 -DE/DX = 0.0 ! ! R8 R(5,17) 1.5116 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0905 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0897 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0897 -DE/DX = 0.0 ! ! R12 R(9,17) 1.5139 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0935 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0935 -DE/DX = 0.0 ! ! R15 R(13,16) 1.4599 -DE/DX = 0.0 ! ! R16 R(13,17) 1.5264 -DE/DX = 0.0 ! ! R17 R(16,18) 1.1596 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.0989 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.2832 -DE/DX = 0.0 ! ! A3 A(2,1,17) 108.8527 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.2445 -DE/DX = 0.0 ! ! A5 A(3,1,17) 108.288 -DE/DX = 0.0 ! ! A6 A(4,1,17) 109.027 -DE/DX = 0.0 ! ! A7 A(6,5,7) 110.324 -DE/DX = 0.0 ! ! A8 A(6,5,8) 109.9438 -DE/DX = 0.0 ! ! A9 A(6,5,17) 109.0667 -DE/DX = 0.0 ! ! A10 A(7,5,8) 109.9438 -DE/DX = 0.0 ! ! A11 A(7,5,17) 109.0667 -DE/DX = 0.0 ! ! A12 A(8,5,17) 108.4588 -DE/DX = 0.0 ! ! A13 A(10,9,11) 110.2832 -DE/DX = 0.0 ! ! A14 A(10,9,12) 110.0989 -DE/DX = 0.0 ! ! A15 A(10,9,17) 108.8527 -DE/DX = 0.0 ! ! A16 A(11,9,12) 110.2445 -DE/DX = 0.0 ! ! A17 A(11,9,17) 109.027 -DE/DX = 0.0 ! ! A18 A(12,9,17) 108.288 -DE/DX = 0.0 ! ! A19 A(14,13,15) 108.7304 -DE/DX = 0.0 ! ! A20 A(14,13,16) 110.3651 -DE/DX = 0.0 ! ! A21 A(14,13,17) 107.7752 -DE/DX = 0.0 ! ! A22 A(15,13,16) 110.3651 -DE/DX = 0.0 ! ! A23 A(15,13,17) 107.7752 -DE/DX = 0.0 ! ! A24 A(16,13,17) 111.7229 -DE/DX = 0.0 ! ! A25 A(1,17,5) 109.5004 -DE/DX = 0.0 ! ! A26 A(1,17,9) 109.6477 -DE/DX = 0.0 ! ! A27 A(1,17,13) 110.1001 -DE/DX = 0.0 ! ! A28 A(5,17,9) 109.5004 -DE/DX = 0.0 ! ! A29 A(5,17,13) 107.9661 -DE/DX = 0.0 ! ! A30 A(9,17,13) 110.1001 -DE/DX = 0.0 ! ! A31 L(13,16,18,4,-1) 178.992 -DE/DX = 0.0 ! ! A32 L(13,16,18,4,-2) 179.4323 -DE/DX = 0.0 ! ! D1 D(2,1,17,5) -59.2213 -DE/DX = 0.0 ! ! D2 D(2,1,17,9) -179.3836 -DE/DX = 0.0 ! ! D3 D(2,1,17,13) 59.3361 -DE/DX = 0.0 ! ! D4 D(3,1,17,5) 60.4672 -DE/DX = 0.0 ! ! D5 D(3,1,17,9) -59.6951 -DE/DX = 0.0 ! ! D6 D(3,1,17,13) 179.0246 -DE/DX = 0.0 ! ! D7 D(4,1,17,5) -179.5682 -DE/DX = 0.0 ! ! D8 D(4,1,17,9) 60.2695 -DE/DX = 0.0 ! ! D9 D(4,1,17,13) -61.0108 -DE/DX = 0.0 ! ! D10 D(6,5,17,1) 59.5992 -DE/DX = 0.0 ! ! D11 D(6,5,17,9) 179.8514 -DE/DX = 0.0 ! ! D12 D(6,5,17,13) -60.2747 -DE/DX = 0.0 ! ! D13 D(7,5,17,1) -179.8514 -DE/DX = 0.0 ! ! D14 D(7,5,17,9) -59.5992 -DE/DX = 0.0 ! ! D15 D(7,5,17,13) 60.2747 -DE/DX = 0.0 ! ! D16 D(8,5,17,1) -60.1261 -DE/DX = 0.0 ! ! D17 D(8,5,17,9) 60.1261 -DE/DX = 0.0 ! ! D18 D(8,5,17,13) 180.0 -DE/DX = 0.0 ! ! D19 D(10,9,17,1) 179.3836 -DE/DX = 0.0 ! ! D20 D(10,9,17,5) 59.2213 -DE/DX = 0.0 ! ! D21 D(10,9,17,13) -59.3361 -DE/DX = 0.0 ! ! D22 D(11,9,17,1) -60.2695 -DE/DX = 0.0 ! ! D23 D(11,9,17,5) 179.5682 -DE/DX = 0.0 ! ! D24 D(11,9,17,13) 61.0108 -DE/DX = 0.0 ! ! D25 D(12,9,17,1) 59.6951 -DE/DX = 0.0 ! ! D26 D(12,9,17,5) -60.4672 -DE/DX = 0.0 ! ! D27 D(12,9,17,13) -179.0246 -DE/DX = 0.0 ! ! D28 D(14,13,17,1) -178.0886 -DE/DX = 0.0 ! ! D29 D(14,13,17,5) -58.5934 -DE/DX = 0.0 ! ! D30 D(14,13,17,9) 60.9017 -DE/DX = 0.0 ! ! D31 D(15,13,17,1) -60.9017 -DE/DX = 0.0 ! ! D32 D(15,13,17,5) 58.5934 -DE/DX = 0.0 ! ! D33 D(15,13,17,9) 178.0886 -DE/DX = 0.0 ! ! D34 D(16,13,17,1) 60.5049 -DE/DX = 0.0 ! ! D35 D(16,13,17,5) 180.0 -DE/DX = 0.0 ! ! D36 D(16,13,17,9) -60.5049 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.021527 -0.293725 1.237443 2 1 0 -0.661561 0.236125 2.119931 3 1 0 -2.111041 -0.288795 1.216166 4 1 0 -0.648953 -1.317715 1.233511 5 6 0 -1.021188 1.844823 0.000000 6 1 0 -0.657557 2.350550 0.894949 7 1 0 -0.657557 2.350550 -0.894949 8 1 0 -2.110747 1.826843 0.000000 9 6 0 -1.021527 -0.293725 -1.237443 10 1 0 -0.661561 0.236125 -2.119931 11 1 0 -0.648953 -1.317715 -1.233511 12 1 0 -2.111041 -0.288795 -1.216166 13 6 0 1.006911 0.457393 0.000000 14 1 0 1.327024 1.008246 -0.888768 15 1 0 1.327024 1.008246 0.888768 16 6 0 1.581111 -0.884840 0.000000 17 7 0 -0.518989 0.419084 0.000000 18 7 0 2.015668 -1.959947 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090460 0.000000 3 H 1.089732 1.786987 0.000000 4 H 1.089671 1.788944 1.787926 0.000000 5 C 2.470759 2.685395 2.686850 3.414931 0.000000 6 H 2.691090 2.443642 3.030171 3.683866 1.090377 7 H 3.416395 3.682432 3.679071 4.241059 1.090377 8 H 2.685977 3.020700 2.440284 3.680576 1.089707 9 C 2.474885 3.417934 2.684634 2.700552 2.470759 10 H 3.417934 4.239862 3.675061 3.695965 2.685395 11 H 2.700552 3.695965 3.032704 2.467022 3.414931 12 H 2.684634 3.675061 2.432332 3.032704 2.686850 13 C 2.491988 2.706819 3.428918 2.722948 2.457265 14 H 3.425141 3.688212 4.234779 3.717344 2.646483 15 H 2.707840 2.463007 3.689146 3.071389 2.646483 16 C 2.941838 3.283329 3.932724 2.584979 3.771342 17 N 1.513904 2.132583 2.124802 2.134224 1.511600 18 N 3.678603 4.060098 4.615358 3.005697 4.868138 6 7 8 9 10 6 H 0.000000 7 H 1.789898 0.000000 8 H 1.785207 1.785207 0.000000 9 C 3.416395 2.691090 2.685977 0.000000 10 H 3.682432 2.443642 3.020700 1.090460 0.000000 11 H 4.241059 3.683866 3.680576 1.089671 1.788944 12 H 3.679071 3.030171 2.440284 1.089732 1.786987 13 C 2.674964 2.674964 3.405171 2.491988 2.706819 14 H 2.986970 2.395909 3.643937 2.707840 2.463007 15 H 2.395909 2.986970 3.643937 3.425141 3.688212 16 C 4.034887 4.034887 4.580725 2.941838 3.283329 17 N 2.133235 2.133235 2.124966 1.513904 2.132583 18 N 5.150480 5.150480 5.600632 3.678603 4.060098 11 12 13 14 15 11 H 0.000000 12 H 1.787926 0.000000 13 C 2.722948 3.428918 0.000000 14 H 3.071389 3.689146 1.093535 0.000000 15 H 3.717344 4.234779 1.093535 1.777535 0.000000 16 C 2.584979 3.932724 1.459895 2.106713 2.106713 17 N 2.134224 2.124802 1.526381 2.131850 2.131850 18 N 3.005697 4.615358 2.619374 3.174005 3.174005 16 17 18 16 C 0.000000 17 N 2.471971 0.000000 18 N 1.159610 3.476244 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 6 0 -1.021563 -0.293836 1.237443 2 1 0 -0.661681 0.236072 2.119931 3 1 0 -2.111077 -0.289079 1.216166 4 1 0 -0.648826 -1.317767 1.233511 5 6 0 -1.021563 1.844712 0.000000 6 1 0 -0.658012 2.350497 0.894949 7 1 0 -0.658012 2.350497 -0.894949 8 1 0 -2.111119 1.826560 0.000000 9 6 0 -1.021563 -0.293836 -1.237443 10 1 0 -0.661681 0.236072 -2.119931 11 1 0 -0.648826 -1.317767 -1.233511 12 1 0 -2.111077 -0.289079 -1.216166 13 6 0 1.006757 0.457604 0.000000 14 1 0 1.326782 1.008508 -0.888768 15 1 0 1.326782 1.008508 0.888768 16 6 0 1.581170 -0.884538 0.000000 17 7 0 -0.519137 0.419053 0.000000 18 7 0 2.015897 -1.959576 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4766207 1.7564275 1.7397055 ********************************************************************** 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 -- -14.66835 -14.51515 -10.47139 -10.42987 -10.42456 Alpha occ. eigenvalues -- -10.42455 -10.40307 -1.21469 -1.07876 -0.97239 Alpha occ. eigenvalues -- -0.94005 -0.93739 -0.83533 -0.74401 -0.72367 Alpha occ. eigenvalues -- -0.71781 -0.66917 -0.65224 -0.61722 -0.60855 Alpha occ. eigenvalues -- -0.60036 -0.59333 -0.59176 -0.59113 -0.52554 Alpha occ. eigenvalues -- -0.50892 -0.50047 Alpha virt. eigenvalues -- -0.18183 -0.14117 -0.12381 -0.08298 -0.07808 Alpha virt. eigenvalues -- -0.07107 -0.06115 -0.04149 -0.03692 -0.03558 Alpha virt. eigenvalues -- -0.02097 -0.02023 -0.01672 0.00412 0.01291 Alpha virt. eigenvalues -- 0.02380 0.03357 0.03897 0.17190 0.27894 Alpha virt. eigenvalues -- 0.27958 0.28843 0.29389 0.34992 0.36061 Alpha virt. eigenvalues -- 0.39367 0.41894 0.44265 0.47140 0.49042 Alpha virt. eigenvalues -- 0.51999 0.52642 0.54754 0.57855 0.58819 Alpha virt. eigenvalues -- 0.60939 0.61921 0.63651 0.64205 0.66895 Alpha virt. eigenvalues -- 0.68195 0.68247 0.69545 0.71482 0.72655 Alpha virt. eigenvalues -- 0.73281 0.74516 0.77622 0.77826 0.80149 Alpha virt. eigenvalues -- 0.81859 0.82387 0.99769 1.02747 1.09795 Alpha virt. eigenvalues -- 1.24653 1.25280 1.26100 1.26314 1.29063 Alpha virt. eigenvalues -- 1.30691 1.34489 1.37104 1.45171 1.52360 Alpha virt. eigenvalues -- 1.55028 1.60005 1.60937 1.61381 1.63369 Alpha virt. eigenvalues -- 1.65754 1.66702 1.68697 1.68959 1.76404 Alpha virt. eigenvalues -- 1.77187 1.81552 1.82005 1.82651 1.83825 Alpha virt. eigenvalues -- 1.86020 1.86803 1.89076 1.89090 1.90517 Alpha virt. eigenvalues -- 1.90877 1.92028 1.94658 1.97168 2.07532 Alpha virt. eigenvalues -- 2.10271 2.11241 2.16831 2.20412 2.21351 Alpha virt. eigenvalues -- 2.31451 2.38771 2.40795 2.43290 2.43651 Alpha virt. eigenvalues -- 2.45535 2.46556 2.47903 2.49434 2.53354 Alpha virt. eigenvalues -- 2.61615 2.65556 2.67042 2.67452 2.71159 Alpha virt. eigenvalues -- 2.71235 2.73173 2.76834 2.80023 2.94405 Alpha virt. eigenvalues -- 2.99815 3.03127 3.03351 3.15005 3.19421 Alpha virt. eigenvalues -- 3.20223 3.21973 3.22345 3.23270 3.29895 Alpha virt. eigenvalues -- 3.31094 3.90478 3.97323 4.09731 4.30694 Alpha virt. eigenvalues -- 4.32287 4.33552 4.54454 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.953247 0.388589 0.389953 0.387880 -0.043511 -0.002932 2 H 0.388589 0.497753 -0.022774 -0.021643 -0.002728 0.003107 3 H 0.389953 -0.022774 0.490770 -0.020524 -0.002941 -0.000404 4 H 0.387880 -0.021643 -0.020524 0.469174 0.003515 0.000025 5 C -0.043511 -0.002728 -0.002941 0.003515 4.926289 0.389360 6 H -0.002932 0.003107 -0.000404 0.000025 0.389360 0.495963 7 H 0.003738 0.000011 0.000032 -0.000174 0.389360 -0.023095 8 H -0.003010 -0.000379 0.002966 -0.000007 0.391930 -0.022245 9 C -0.044240 0.003663 -0.003285 -0.002683 -0.043511 0.003738 10 H 0.003663 -0.000188 0.000030 0.000029 -0.002728 0.000011 11 H -0.002683 0.000029 -0.000363 0.002660 0.003515 -0.000174 12 H -0.003285 0.000030 0.003275 -0.000363 -0.002941 0.000032 13 C -0.042357 -0.001305 0.003877 -0.006127 -0.045879 -0.003098 14 H 0.003578 0.000016 -0.000144 0.000103 -0.002246 -0.000470 15 H -0.002918 0.003119 -0.000047 -0.000257 -0.002246 0.003454 16 C -0.005727 -0.001203 0.000176 0.009688 0.004181 0.000126 17 N 0.229815 -0.029743 -0.028144 -0.027986 0.234961 -0.028731 18 N -0.001584 -0.000019 0.000025 0.002228 -0.000043 0.000001 7 8 9 10 11 12 1 C 0.003738 -0.003010 -0.044240 0.003663 -0.002683 -0.003285 2 H 0.000011 -0.000379 0.003663 -0.000188 0.000029 0.000030 3 H 0.000032 0.002966 -0.003285 0.000030 -0.000363 0.003275 4 H -0.000174 -0.000007 -0.002683 0.000029 0.002660 -0.000363 5 C 0.389360 0.391930 -0.043511 -0.002728 0.003515 -0.002941 6 H -0.023095 -0.022245 0.003738 0.000011 -0.000174 0.000032 7 H 0.495963 -0.022245 -0.002932 0.003107 0.000025 -0.000404 8 H -0.022245 0.488265 -0.003010 -0.000379 -0.000007 0.002966 9 C -0.002932 -0.003010 4.953247 0.388589 0.387880 0.389953 10 H 0.003107 -0.000379 0.388589 0.497753 -0.021643 -0.022774 11 H 0.000025 -0.000007 0.387880 -0.021643 0.469174 -0.020524 12 H -0.000404 0.002966 0.389953 -0.022774 -0.020524 0.490770 13 C -0.003098 0.003615 -0.042357 -0.001305 -0.006127 0.003877 14 H 0.003454 -0.000018 -0.002918 0.003119 -0.000257 -0.000047 15 H -0.000470 -0.000018 0.003578 0.000016 0.000103 -0.000144 16 C 0.000126 -0.000216 -0.005727 -0.001203 0.009688 0.000176 17 N -0.028731 -0.028043 0.229815 -0.029743 -0.027986 -0.028144 18 N 0.000001 0.000000 -0.001584 -0.000019 0.002228 0.000025 13 14 15 16 17 18 1 C -0.042357 0.003578 -0.002918 -0.005727 0.229815 -0.001584 2 H -0.001305 0.000016 0.003119 -0.001203 -0.029743 -0.000019 3 H 0.003877 -0.000144 -0.000047 0.000176 -0.028144 0.000025 4 H -0.006127 0.000103 -0.000257 0.009688 -0.027986 0.002228 5 C -0.045879 -0.002246 -0.002246 0.004181 0.234961 -0.000043 6 H -0.003098 -0.000470 0.003454 0.000126 -0.028731 0.000001 7 H -0.003098 0.003454 -0.000470 0.000126 -0.028731 0.000001 8 H 0.003615 -0.000018 -0.000018 -0.000216 -0.028043 0.000000 9 C -0.042357 -0.002918 0.003578 -0.005727 0.229815 -0.001584 10 H -0.001305 0.003119 0.000016 -0.001203 -0.029743 -0.000019 11 H -0.006127 -0.000257 0.000103 0.009688 -0.027986 0.002228 12 H 0.003877 -0.000047 -0.000144 0.000176 -0.028144 0.000025 13 C 5.056417 0.386242 0.386242 0.258836 0.221242 -0.080163 14 H 0.386242 0.471656 -0.020932 -0.029257 -0.031020 -0.000374 15 H 0.386242 -0.020932 0.471656 -0.029257 -0.031020 -0.000374 16 C 0.258836 -0.029257 -0.029257 4.680694 -0.037541 0.792314 17 N 0.221242 -0.031020 -0.031020 -0.037541 6.853267 -0.001096 18 N -0.080163 -0.000374 -0.000374 0.792314 -0.001096 6.682912 Mulliken charges: 1 1 C -0.208215 2 H 0.183665 3 H 0.187523 4 H 0.204461 5 C -0.194337 6 H 0.185331 7 H 0.185331 8 H 0.189832 9 C -0.208215 10 H 0.183665 11 H 0.204461 12 H 0.187523 13 C -0.088531 14 H 0.219514 15 H 0.219514 16 C 0.354126 17 N -0.411170 18 N -0.394478 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.367434 5 C 0.366157 9 C 0.367434 13 C 0.350497 16 C 0.354126 17 N -0.411170 18 N -0.394478 Electronic spatial extent (au): = 802.1990 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6587 Y= 4.4542 Z= 0.0000 Tot= 5.7642 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.0208 YY= -38.5523 ZZ= -34.6166 XY= 3.8615 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3758 YY= -2.1557 ZZ= 1.7800 XY= 3.8615 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -19.8632 YYY= 24.6298 ZZZ= 0.0000 XYY= -15.9683 XXY= 14.3825 XXZ= 0.0000 XZZ= -5.0182 YZZ= 2.9729 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -430.0164 YYYY= -380.1935 ZZZZ= -178.0707 XXXY= 120.5863 XXXZ= 0.0000 YYYX= 119.2828 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -152.1855 XXZZ= -101.4396 YYZZ= -89.2343 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 38.9175 N-N= 3.159062583016D+02 E-N=-1.330071478068D+03 KE= 3.033943258583D+02 Symmetry A' KE= 2.542687239980D+02 Symmetry A" KE= 4.912560186036D+01 1|1| IMPERIAL COLLEGE-CHWS-269|FOpt|RB3LYP|6-31G(d,p)|C5H11N2(1+)|YZ13 712|11-Feb-2015|0||# opt=tight freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine||Title Card Required||1,1|C,-1.0215274995,-0. 2937249076,1.237442595|H,-0.6615611697,0.2361253156,2.1199310233|H,-2. 1110407428,-0.2887951062,1.2161659845|H,-0.6489527751,-1.3177153094,1. 2335111615|C,-1.0211882716,1.8448225366,0.|H,-0.6575568666,2.350549660 1,0.8949490851|H,-0.6575568666,2.3505496601,-0.8949490851|H,-2.1107469 029,1.8268431154,0.|C,-1.0215274995,-0.2937249076,-1.237442595|H,-0.66 15611697,0.2361253156,-2.1199310233|H,-0.6489527751,-1.3177153094,-1.2 335111615|H,-2.1110407428,-0.2887951062,-1.2161659845|C,1.0069111669,0 .4573925842,0.|H,1.3270242477,1.0082457529,-0.8887675848|H,1.327024247 7,1.0082457529,0.8887675848|C,1.5811113951,-0.8848399573,0.|N,-0.51898 87086,0.4190842627,0.|N,2.0156678828,-1.9599473475,0.||Version=EM64W-G 09RevD.01|State=1-A'|HF=-306.3937622|RMSD=8.364e-009|RMSF=4.126e-007|D ipole=-1.4391713,1.7526547,0.|Quadrupole=0.2802744,-1.6036377,1.323363 3,2.8705991,0.,0.|PG=CS [SG(C3H1N2),X(C2H10)]||@ IT MATTERS NOT HOW DEEP YOU PLOW, BUT HOW LONG YOU STAY IN THE FURROW. Job cpu time: 0 days 0 hours 2 minutes 15.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 11 15:52:13 2015. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/7=10,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 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; 7/8=1,10=1,25=1/1,2,3,16; 1/7=10,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yz13712\Desktop\3rdyearlab\Ionic Liquid Part 2\RCN_freq.chk" ------------------- Title Card Required ------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.0215274995,-0.2937249076,1.237442595 H,0,-0.6615611697,0.2361253156,2.1199310233 H,0,-2.1110407428,-0.2887951062,1.2161659845 H,0,-0.6489527751,-1.3177153094,1.2335111615 C,0,-1.0211882716,1.8448225366,0. H,0,-0.6575568666,2.3505496601,0.8949490851 H,0,-0.6575568666,2.3505496601,-0.8949490851 H,0,-2.1107469029,1.8268431154,0. C,0,-1.0215274995,-0.2937249076,-1.237442595 H,0,-0.6615611697,0.2361253156,-2.1199310233 H,0,-0.6489527751,-1.3177153094,-1.2335111615 H,0,-2.1110407428,-0.2887951062,-1.2161659845 C,0,1.0069111669,0.4573925842,0. H,0,1.3270242477,1.0082457529,-0.8887675848 H,0,1.3270242477,1.0082457529,0.8887675848 C,0,1.5811113951,-0.8848399573,0. N,0,-0.5189887086,0.4190842627,0. N,0,2.0156678828,-1.9599473475,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0897 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0897 calculate D2E/DX2 analytically ! ! R4 R(1,17) 1.5139 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0904 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.0904 calculate D2E/DX2 analytically ! ! R7 R(5,8) 1.0897 calculate D2E/DX2 analytically ! ! R8 R(5,17) 1.5116 calculate D2E/DX2 analytically ! ! R9 R(9,10) 1.0905 calculate D2E/DX2 analytically ! ! R10 R(9,11) 1.0897 calculate D2E/DX2 analytically ! ! R11 R(9,12) 1.0897 calculate D2E/DX2 analytically ! ! R12 R(9,17) 1.5139 calculate D2E/DX2 analytically ! ! R13 R(13,14) 1.0935 calculate D2E/DX2 analytically ! ! R14 R(13,15) 1.0935 calculate D2E/DX2 analytically ! ! R15 R(13,16) 1.4599 calculate D2E/DX2 analytically ! ! R16 R(13,17) 1.5264 calculate D2E/DX2 analytically ! ! R17 R(16,18) 1.1596 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 110.0989 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 110.2832 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 108.8527 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 110.2445 calculate D2E/DX2 analytically ! ! A5 A(3,1,17) 108.288 calculate D2E/DX2 analytically ! ! A6 A(4,1,17) 109.027 calculate D2E/DX2 analytically ! ! A7 A(6,5,7) 110.324 calculate D2E/DX2 analytically ! ! A8 A(6,5,8) 109.9438 calculate D2E/DX2 analytically ! ! A9 A(6,5,17) 109.0667 calculate D2E/DX2 analytically ! ! A10 A(7,5,8) 109.9438 calculate D2E/DX2 analytically ! ! A11 A(7,5,17) 109.0667 calculate D2E/DX2 analytically ! ! A12 A(8,5,17) 108.4588 calculate D2E/DX2 analytically ! ! A13 A(10,9,11) 110.2832 calculate D2E/DX2 analytically ! ! A14 A(10,9,12) 110.0989 calculate D2E/DX2 analytically ! ! A15 A(10,9,17) 108.8527 calculate D2E/DX2 analytically ! ! A16 A(11,9,12) 110.2445 calculate D2E/DX2 analytically ! ! A17 A(11,9,17) 109.027 calculate D2E/DX2 analytically ! ! A18 A(12,9,17) 108.288 calculate D2E/DX2 analytically ! ! A19 A(14,13,15) 108.7304 calculate D2E/DX2 analytically ! ! A20 A(14,13,16) 110.3651 calculate D2E/DX2 analytically ! ! A21 A(14,13,17) 107.7752 calculate D2E/DX2 analytically ! ! A22 A(15,13,16) 110.3651 calculate D2E/DX2 analytically ! ! A23 A(15,13,17) 107.7752 calculate D2E/DX2 analytically ! ! A24 A(16,13,17) 111.7229 calculate D2E/DX2 analytically ! ! A25 A(1,17,5) 109.5004 calculate D2E/DX2 analytically ! ! A26 A(1,17,9) 109.6477 calculate D2E/DX2 analytically ! ! A27 A(1,17,13) 110.1001 calculate D2E/DX2 analytically ! ! A28 A(5,17,9) 109.5004 calculate D2E/DX2 analytically ! ! A29 A(5,17,13) 107.9661 calculate D2E/DX2 analytically ! ! A30 A(9,17,13) 110.1001 calculate D2E/DX2 analytically ! ! A31 L(13,16,18,4,-1) 178.992 calculate D2E/DX2 analytically ! ! A32 L(13,16,18,4,-2) 179.4323 calculate D2E/DX2 analytically ! ! D1 D(2,1,17,5) -59.2213 calculate D2E/DX2 analytically ! ! D2 D(2,1,17,9) -179.3836 calculate D2E/DX2 analytically ! ! D3 D(2,1,17,13) 59.3361 calculate D2E/DX2 analytically ! ! D4 D(3,1,17,5) 60.4672 calculate D2E/DX2 analytically ! ! D5 D(3,1,17,9) -59.6951 calculate D2E/DX2 analytically ! ! D6 D(3,1,17,13) 179.0246 calculate D2E/DX2 analytically ! ! D7 D(4,1,17,5) -179.5682 calculate D2E/DX2 analytically ! ! D8 D(4,1,17,9) 60.2695 calculate D2E/DX2 analytically ! ! D9 D(4,1,17,13) -61.0108 calculate D2E/DX2 analytically ! ! D10 D(6,5,17,1) 59.5992 calculate D2E/DX2 analytically ! ! D11 D(6,5,17,9) 179.8514 calculate D2E/DX2 analytically ! ! D12 D(6,5,17,13) -60.2747 calculate D2E/DX2 analytically ! ! D13 D(7,5,17,1) -179.8514 calculate D2E/DX2 analytically ! ! D14 D(7,5,17,9) -59.5992 calculate D2E/DX2 analytically ! ! D15 D(7,5,17,13) 60.2747 calculate D2E/DX2 analytically ! ! D16 D(8,5,17,1) -60.1261 calculate D2E/DX2 analytically ! ! D17 D(8,5,17,9) 60.1261 calculate D2E/DX2 analytically ! ! D18 D(8,5,17,13) 180.0 calculate D2E/DX2 analytically ! ! D19 D(10,9,17,1) 179.3836 calculate D2E/DX2 analytically ! ! D20 D(10,9,17,5) 59.2213 calculate D2E/DX2 analytically ! ! D21 D(10,9,17,13) -59.3361 calculate D2E/DX2 analytically ! ! D22 D(11,9,17,1) -60.2695 calculate D2E/DX2 analytically ! ! D23 D(11,9,17,5) 179.5682 calculate D2E/DX2 analytically ! ! D24 D(11,9,17,13) 61.0108 calculate D2E/DX2 analytically ! ! D25 D(12,9,17,1) 59.6951 calculate D2E/DX2 analytically ! ! D26 D(12,9,17,5) -60.4672 calculate D2E/DX2 analytically ! ! D27 D(12,9,17,13) -179.0246 calculate D2E/DX2 analytically ! ! D28 D(14,13,17,1) -178.0886 calculate D2E/DX2 analytically ! ! D29 D(14,13,17,5) -58.5934 calculate D2E/DX2 analytically ! ! D30 D(14,13,17,9) 60.9017 calculate D2E/DX2 analytically ! ! D31 D(15,13,17,1) -60.9017 calculate D2E/DX2 analytically ! ! D32 D(15,13,17,5) 58.5934 calculate D2E/DX2 analytically ! ! D33 D(15,13,17,9) 178.0886 calculate D2E/DX2 analytically ! ! D34 D(16,13,17,1) 60.5049 calculate D2E/DX2 analytically ! ! D35 D(16,13,17,5) 180.0 calculate D2E/DX2 analytically ! ! D36 D(16,13,17,9) -60.5049 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.021527 -0.293725 1.237443 2 1 0 -0.661561 0.236125 2.119931 3 1 0 -2.111041 -0.288795 1.216166 4 1 0 -0.648953 -1.317715 1.233511 5 6 0 -1.021188 1.844823 0.000000 6 1 0 -0.657557 2.350550 0.894949 7 1 0 -0.657557 2.350550 -0.894949 8 1 0 -2.110747 1.826843 0.000000 9 6 0 -1.021527 -0.293725 -1.237443 10 1 0 -0.661561 0.236125 -2.119931 11 1 0 -0.648953 -1.317715 -1.233511 12 1 0 -2.111041 -0.288795 -1.216166 13 6 0 1.006911 0.457393 0.000000 14 1 0 1.327024 1.008246 -0.888768 15 1 0 1.327024 1.008246 0.888768 16 6 0 1.581111 -0.884840 0.000000 17 7 0 -0.518989 0.419084 0.000000 18 7 0 2.015668 -1.959947 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090460 0.000000 3 H 1.089732 1.786987 0.000000 4 H 1.089671 1.788944 1.787926 0.000000 5 C 2.470759 2.685395 2.686850 3.414931 0.000000 6 H 2.691090 2.443642 3.030171 3.683866 1.090377 7 H 3.416395 3.682432 3.679071 4.241059 1.090377 8 H 2.685977 3.020700 2.440284 3.680576 1.089707 9 C 2.474885 3.417934 2.684634 2.700552 2.470759 10 H 3.417934 4.239862 3.675061 3.695965 2.685395 11 H 2.700552 3.695965 3.032704 2.467022 3.414931 12 H 2.684634 3.675061 2.432332 3.032704 2.686850 13 C 2.491988 2.706819 3.428918 2.722948 2.457265 14 H 3.425141 3.688212 4.234779 3.717344 2.646483 15 H 2.707840 2.463007 3.689146 3.071389 2.646483 16 C 2.941838 3.283329 3.932724 2.584979 3.771342 17 N 1.513904 2.132583 2.124802 2.134224 1.511600 18 N 3.678603 4.060098 4.615358 3.005697 4.868138 6 7 8 9 10 6 H 0.000000 7 H 1.789898 0.000000 8 H 1.785207 1.785207 0.000000 9 C 3.416395 2.691090 2.685977 0.000000 10 H 3.682432 2.443642 3.020700 1.090460 0.000000 11 H 4.241059 3.683866 3.680576 1.089671 1.788944 12 H 3.679071 3.030171 2.440284 1.089732 1.786987 13 C 2.674964 2.674964 3.405171 2.491988 2.706819 14 H 2.986970 2.395909 3.643937 2.707840 2.463007 15 H 2.395909 2.986970 3.643937 3.425141 3.688212 16 C 4.034887 4.034887 4.580725 2.941838 3.283329 17 N 2.133235 2.133235 2.124966 1.513904 2.132583 18 N 5.150480 5.150480 5.600632 3.678603 4.060098 11 12 13 14 15 11 H 0.000000 12 H 1.787926 0.000000 13 C 2.722948 3.428918 0.000000 14 H 3.071389 3.689146 1.093535 0.000000 15 H 3.717344 4.234779 1.093535 1.777535 0.000000 16 C 2.584979 3.932724 1.459895 2.106713 2.106713 17 N 2.134224 2.124802 1.526381 2.131850 2.131850 18 N 3.005697 4.615358 2.619374 3.174005 3.174005 16 17 18 16 C 0.000000 17 N 2.471971 0.000000 18 N 1.159610 3.476244 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 6 0 -1.021563 -0.293836 1.237443 2 1 0 -0.661681 0.236072 2.119931 3 1 0 -2.111077 -0.289079 1.216166 4 1 0 -0.648826 -1.317767 1.233511 5 6 0 -1.021563 1.844712 0.000000 6 1 0 -0.658012 2.350497 0.894949 7 1 0 -0.658012 2.350497 -0.894949 8 1 0 -2.111119 1.826560 0.000000 9 6 0 -1.021563 -0.293836 -1.237443 10 1 0 -0.661681 0.236072 -2.119931 11 1 0 -0.648826 -1.317767 -1.233511 12 1 0 -2.111077 -0.289079 -1.216166 13 6 0 1.006757 0.457604 0.000000 14 1 0 1.326782 1.008508 -0.888768 15 1 0 1.326782 1.008508 0.888768 16 6 0 1.581170 -0.884538 0.000000 17 7 0 -0.519137 0.419053 0.000000 18 7 0 2.015897 -1.959576 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4766207 1.7564275 1.7397055 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 315.9062583016 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 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yz13712\Desktop\3rdyearlab\Ionic Liquid Part 2\RCN_freq.chk" 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') (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') 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. SCF Done: E(RB3LYP) = -306.393762167 A.U. after 1 cycles NFock= 1 Conv=0.39D-08 -V/T= 2.0099 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 160 NBasis= 160 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 160 NOA= 27 NOB= 27 NVA= 133 NVB= 133 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=124629429. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 39. 39 vectors produced by pass 0 Test12= 9.21D-15 2.56D-09 XBig12= 4.87D+01 3.11D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 9.21D-15 2.56D-09 XBig12= 8.85D+00 6.82D-01. 39 vectors produced by pass 2 Test12= 9.21D-15 2.56D-09 XBig12= 1.12D-01 5.82D-02. 39 vectors produced by pass 3 Test12= 9.21D-15 2.56D-09 XBig12= 5.73D-04 6.47D-03. 39 vectors produced by pass 4 Test12= 9.21D-15 2.56D-09 XBig12= 1.15D-06 1.37D-04. 31 vectors produced by pass 5 Test12= 9.21D-15 2.56D-09 XBig12= 9.05D-10 4.61D-06. 3 vectors produced by pass 6 Test12= 9.21D-15 2.56D-09 XBig12= 8.33D-13 1.24D-07. 2 vectors produced by pass 7 Test12= 9.21D-15 2.56D-09 XBig12= 8.73D-16 4.92D-09. InvSVY: IOpt=1 It= 1 EMax= 1.33D-14 Solved reduced A of dimension 231 with 39 vectors. Isotropic polarizability for W= 0.000000 59.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** 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 -- -14.66835 -14.51515 -10.47139 -10.42987 -10.42456 Alpha occ. eigenvalues -- -10.42455 -10.40307 -1.21469 -1.07876 -0.97239 Alpha occ. eigenvalues -- -0.94005 -0.93739 -0.83533 -0.74401 -0.72367 Alpha occ. eigenvalues -- -0.71781 -0.66917 -0.65224 -0.61722 -0.60855 Alpha occ. eigenvalues -- -0.60036 -0.59333 -0.59176 -0.59113 -0.52554 Alpha occ. eigenvalues -- -0.50892 -0.50047 Alpha virt. eigenvalues -- -0.18183 -0.14117 -0.12381 -0.08298 -0.07808 Alpha virt. eigenvalues -- -0.07107 -0.06115 -0.04149 -0.03692 -0.03558 Alpha virt. eigenvalues -- -0.02097 -0.02023 -0.01672 0.00412 0.01291 Alpha virt. eigenvalues -- 0.02380 0.03357 0.03897 0.17190 0.27894 Alpha virt. eigenvalues -- 0.27958 0.28843 0.29389 0.34992 0.36061 Alpha virt. eigenvalues -- 0.39367 0.41894 0.44265 0.47140 0.49042 Alpha virt. eigenvalues -- 0.51999 0.52642 0.54754 0.57855 0.58819 Alpha virt. eigenvalues -- 0.60939 0.61920 0.63651 0.64205 0.66895 Alpha virt. eigenvalues -- 0.68195 0.68247 0.69545 0.71482 0.72655 Alpha virt. eigenvalues -- 0.73281 0.74516 0.77622 0.77826 0.80149 Alpha virt. eigenvalues -- 0.81859 0.82387 0.99769 1.02747 1.09795 Alpha virt. eigenvalues -- 1.24653 1.25280 1.26100 1.26314 1.29063 Alpha virt. eigenvalues -- 1.30691 1.34489 1.37104 1.45171 1.52360 Alpha virt. eigenvalues -- 1.55028 1.60005 1.60937 1.61381 1.63369 Alpha virt. eigenvalues -- 1.65754 1.66702 1.68697 1.68959 1.76404 Alpha virt. eigenvalues -- 1.77187 1.81552 1.82005 1.82651 1.83825 Alpha virt. eigenvalues -- 1.86020 1.86803 1.89076 1.89090 1.90517 Alpha virt. eigenvalues -- 1.90877 1.92028 1.94658 1.97168 2.07532 Alpha virt. eigenvalues -- 2.10271 2.11241 2.16831 2.20412 2.21351 Alpha virt. eigenvalues -- 2.31451 2.38771 2.40795 2.43290 2.43651 Alpha virt. eigenvalues -- 2.45535 2.46556 2.47903 2.49434 2.53354 Alpha virt. eigenvalues -- 2.61615 2.65556 2.67042 2.67452 2.71159 Alpha virt. eigenvalues -- 2.71235 2.73173 2.76834 2.80023 2.94405 Alpha virt. eigenvalues -- 2.99815 3.03127 3.03351 3.15005 3.19421 Alpha virt. eigenvalues -- 3.20223 3.21973 3.22345 3.23270 3.29895 Alpha virt. eigenvalues -- 3.31094 3.90478 3.97323 4.09731 4.30694 Alpha virt. eigenvalues -- 4.32287 4.33552 4.54454 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.953247 0.388589 0.389953 0.387880 -0.043511 -0.002932 2 H 0.388589 0.497753 -0.022774 -0.021643 -0.002728 0.003107 3 H 0.389953 -0.022774 0.490770 -0.020524 -0.002941 -0.000404 4 H 0.387880 -0.021643 -0.020524 0.469174 0.003515 0.000025 5 C -0.043511 -0.002728 -0.002941 0.003515 4.926289 0.389360 6 H -0.002932 0.003107 -0.000404 0.000025 0.389360 0.495963 7 H 0.003738 0.000011 0.000032 -0.000174 0.389360 -0.023095 8 H -0.003010 -0.000379 0.002966 -0.000007 0.391930 -0.022244 9 C -0.044240 0.003663 -0.003285 -0.002683 -0.043511 0.003738 10 H 0.003663 -0.000188 0.000030 0.000029 -0.002728 0.000011 11 H -0.002683 0.000029 -0.000363 0.002660 0.003515 -0.000174 12 H -0.003285 0.000030 0.003275 -0.000363 -0.002941 0.000032 13 C -0.042357 -0.001305 0.003877 -0.006127 -0.045879 -0.003098 14 H 0.003578 0.000016 -0.000144 0.000103 -0.002246 -0.000470 15 H -0.002918 0.003119 -0.000047 -0.000257 -0.002246 0.003454 16 C -0.005727 -0.001203 0.000176 0.009688 0.004181 0.000126 17 N 0.229814 -0.029743 -0.028144 -0.027986 0.234961 -0.028731 18 N -0.001584 -0.000019 0.000025 0.002228 -0.000043 0.000001 7 8 9 10 11 12 1 C 0.003738 -0.003010 -0.044240 0.003663 -0.002683 -0.003285 2 H 0.000011 -0.000379 0.003663 -0.000188 0.000029 0.000030 3 H 0.000032 0.002966 -0.003285 0.000030 -0.000363 0.003275 4 H -0.000174 -0.000007 -0.002683 0.000029 0.002660 -0.000363 5 C 0.389360 0.391930 -0.043511 -0.002728 0.003515 -0.002941 6 H -0.023095 -0.022244 0.003738 0.000011 -0.000174 0.000032 7 H 0.495963 -0.022244 -0.002932 0.003107 0.000025 -0.000404 8 H -0.022244 0.488265 -0.003010 -0.000379 -0.000007 0.002966 9 C -0.002932 -0.003010 4.953247 0.388589 0.387880 0.389953 10 H 0.003107 -0.000379 0.388589 0.497753 -0.021643 -0.022774 11 H 0.000025 -0.000007 0.387880 -0.021643 0.469174 -0.020524 12 H -0.000404 0.002966 0.389953 -0.022774 -0.020524 0.490770 13 C -0.003098 0.003615 -0.042357 -0.001305 -0.006127 0.003877 14 H 0.003454 -0.000018 -0.002918 0.003119 -0.000257 -0.000047 15 H -0.000470 -0.000018 0.003578 0.000016 0.000103 -0.000144 16 C 0.000126 -0.000216 -0.005727 -0.001203 0.009688 0.000176 17 N -0.028731 -0.028043 0.229814 -0.029743 -0.027986 -0.028144 18 N 0.000001 0.000000 -0.001584 -0.000019 0.002228 0.000025 13 14 15 16 17 18 1 C -0.042357 0.003578 -0.002918 -0.005727 0.229814 -0.001584 2 H -0.001305 0.000016 0.003119 -0.001203 -0.029743 -0.000019 3 H 0.003877 -0.000144 -0.000047 0.000176 -0.028144 0.000025 4 H -0.006127 0.000103 -0.000257 0.009688 -0.027986 0.002228 5 C -0.045879 -0.002246 -0.002246 0.004181 0.234961 -0.000043 6 H -0.003098 -0.000470 0.003454 0.000126 -0.028731 0.000001 7 H -0.003098 0.003454 -0.000470 0.000126 -0.028731 0.000001 8 H 0.003615 -0.000018 -0.000018 -0.000216 -0.028043 0.000000 9 C -0.042357 -0.002918 0.003578 -0.005727 0.229814 -0.001584 10 H -0.001305 0.003119 0.000016 -0.001203 -0.029743 -0.000019 11 H -0.006127 -0.000257 0.000103 0.009688 -0.027986 0.002228 12 H 0.003877 -0.000047 -0.000144 0.000176 -0.028144 0.000025 13 C 5.056418 0.386242 0.386242 0.258836 0.221242 -0.080163 14 H 0.386242 0.471656 -0.020932 -0.029257 -0.031020 -0.000374 15 H 0.386242 -0.020932 0.471656 -0.029257 -0.031020 -0.000374 16 C 0.258836 -0.029257 -0.029257 4.680694 -0.037541 0.792315 17 N 0.221242 -0.031020 -0.031020 -0.037541 6.853267 -0.001096 18 N -0.080163 -0.000374 -0.000374 0.792315 -0.001096 6.682911 Mulliken charges: 1 1 C -0.208215 2 H 0.183665 3 H 0.187523 4 H 0.204461 5 C -0.194338 6 H 0.185331 7 H 0.185331 8 H 0.189832 9 C -0.208215 10 H 0.183665 11 H 0.204461 12 H 0.187523 13 C -0.088532 14 H 0.219514 15 H 0.219514 16 C 0.354126 17 N -0.411170 18 N -0.394477 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.367434 5 C 0.366157 9 C 0.367434 13 C 0.350497 16 C 0.354126 17 N -0.411170 18 N -0.394477 APT charges: 1 1 C 0.163499 2 H 0.053177 3 H 0.059288 4 H 0.072388 5 C 0.196379 6 H 0.054106 7 H 0.054106 8 H 0.057171 9 C 0.163499 10 H 0.053177 11 H 0.072388 12 H 0.059288 13 C 0.364625 14 H 0.057256 15 H 0.057256 16 C -0.058248 17 N -0.362171 18 N -0.117186 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.348353 5 C 0.361763 9 C 0.348353 13 C 0.479136 16 C -0.058248 17 N -0.362171 18 N -0.117186 Electronic spatial extent (au): = 802.1989 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6587 Y= 4.4542 Z= 0.0000 Tot= 5.7642 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.0208 YY= -38.5523 ZZ= -34.6166 XY= 3.8614 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3758 YY= -2.1557 ZZ= 1.7800 XY= 3.8614 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -19.8631 YYY= 24.6298 ZZZ= 0.0000 XYY= -15.9683 XXY= 14.3825 XXZ= 0.0000 XZZ= -5.0182 YZZ= 2.9729 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -430.0163 YYYY= -380.1935 ZZZZ= -178.0707 XXXY= 120.5862 XXXZ= 0.0000 YYYX= 119.2827 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -152.1855 XXZZ= -101.4396 YYZZ= -89.2343 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 38.9175 N-N= 3.159062583016D+02 E-N=-1.330071481703D+03 KE= 3.033943260649D+02 Symmetry A' KE= 2.542687241031D+02 Symmetry A" KE= 4.912560196179D+01 Exact polarizability: 59.610 -8.543 65.368 0.000 0.000 52.336 Approx polarizability: 80.509 -13.187 101.878 0.000 0.000 72.360 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.6828 0.0004 0.0005 0.0011 2.7427 3.8837 Low frequencies --- 91.8731 153.9653 212.1350 Diagonal vibrational polarizability: 11.6468057 2.1585075 21.2304562 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 -- 91.8731 153.9653 212.1349 Red. masses -- 3.0660 5.3782 1.0718 Frc consts -- 0.0152 0.0751 0.0284 IR Inten -- 6.1754 8.5415 0.3755 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.11 -0.07 0.19 -0.06 0.01 0.01 -0.02 -0.01 2 1 0.28 -0.25 -0.05 0.12 -0.01 0.00 -0.25 0.14 -0.01 3 1 0.10 0.00 0.08 0.19 -0.22 0.01 0.01 -0.31 -0.17 4 1 0.01 -0.14 -0.24 0.34 -0.01 0.01 0.27 0.07 0.12 5 6 0.00 0.00 0.12 -0.13 -0.07 0.00 0.00 0.00 0.03 6 1 -0.01 -0.11 0.19 -0.20 -0.01 0.00 0.30 0.09 -0.15 7 1 0.01 0.11 0.19 -0.20 -0.01 0.00 -0.30 -0.09 -0.15 8 1 0.00 0.00 0.11 -0.12 -0.24 0.00 0.00 0.00 0.40 9 6 -0.11 0.11 -0.07 0.19 -0.06 -0.01 -0.01 0.02 -0.01 10 1 -0.28 0.25 -0.05 0.12 -0.01 0.00 0.25 -0.14 -0.01 11 1 -0.01 0.14 -0.24 0.34 -0.01 -0.01 -0.27 -0.07 0.12 12 1 -0.10 0.00 0.08 0.19 -0.22 -0.01 -0.01 0.31 -0.17 13 6 0.00 0.00 -0.19 0.08 0.16 0.00 0.00 0.00 -0.02 14 1 -0.07 -0.15 -0.31 0.06 0.17 0.00 0.00 0.02 0.00 15 1 0.07 0.15 -0.31 0.06 0.17 0.00 0.00 -0.02 0.00 16 6 0.00 0.00 0.02 0.01 0.13 0.00 0.00 0.00 -0.03 17 7 0.00 0.00 -0.05 0.08 0.01 0.00 0.00 0.00 -0.01 18 7 0.00 0.00 0.26 -0.45 -0.06 0.00 0.00 0.00 0.04 4 5 6 A" A' A' Frequencies -- 284.5042 285.9156 328.0003 Red. masses -- 1.0425 1.0478 2.9702 Frc consts -- 0.0497 0.0505 0.1883 IR Inten -- 0.0881 0.0612 0.7229 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.01 -0.02 -0.01 -0.11 -0.12 -0.08 2 1 0.19 -0.15 0.00 0.34 -0.26 0.00 -0.26 -0.16 0.01 3 1 -0.01 0.22 0.11 0.00 0.33 0.20 -0.10 -0.17 -0.24 4 1 -0.21 -0.08 -0.14 -0.31 -0.14 -0.22 -0.06 -0.10 -0.09 5 6 0.00 0.00 -0.02 0.00 -0.01 0.00 0.23 0.02 0.00 6 1 0.36 0.14 -0.25 0.00 -0.01 0.00 0.35 -0.05 0.00 7 1 -0.36 -0.14 -0.25 0.00 -0.01 0.00 0.35 -0.05 0.00 8 1 0.00 0.00 0.43 0.00 -0.01 0.00 0.23 0.26 0.00 9 6 0.01 0.00 -0.01 0.01 -0.02 0.01 -0.11 -0.12 0.08 10 1 -0.19 0.15 0.00 0.34 -0.26 0.00 -0.26 -0.16 -0.01 11 1 0.21 0.08 -0.14 -0.31 -0.14 0.22 -0.06 -0.10 0.09 12 1 0.01 -0.22 0.11 0.00 0.33 -0.20 -0.10 -0.17 0.24 13 6 0.00 0.00 0.04 0.00 0.02 0.00 0.00 0.07 0.00 14 1 0.03 0.02 0.06 -0.01 0.03 0.00 -0.07 0.11 0.00 15 1 -0.03 -0.02 0.06 -0.01 0.03 0.00 -0.07 0.11 0.00 16 6 0.00 0.00 0.03 0.01 0.03 0.00 0.10 0.15 0.00 17 7 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.05 0.00 18 7 0.00 0.00 -0.01 -0.02 0.02 0.00 -0.10 0.07 0.00 7 8 9 A" A" A' Frequencies -- 352.5170 378.1149 416.9756 Red. masses -- 2.8724 2.6643 3.5637 Frc consts -- 0.2103 0.2244 0.3651 IR Inten -- 0.0361 0.0474 0.3601 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 -0.09 -0.02 0.04 -0.03 0.02 -0.13 0.09 -0.01 2 1 0.19 -0.08 -0.03 0.11 -0.08 0.02 -0.19 0.12 0.00 3 1 0.17 -0.27 0.10 0.04 -0.01 0.09 -0.13 0.26 -0.16 4 1 0.34 -0.03 -0.10 0.03 -0.04 -0.05 -0.29 0.04 0.13 5 6 0.00 0.00 -0.16 0.00 0.00 -0.08 -0.12 -0.12 0.00 6 1 -0.08 0.09 -0.18 -0.08 0.05 -0.07 -0.23 -0.04 0.00 7 1 0.08 -0.09 -0.18 0.08 -0.05 -0.07 -0.23 -0.04 0.00 8 1 0.00 0.00 -0.26 0.00 0.00 -0.18 -0.11 -0.33 0.00 9 6 -0.18 0.09 -0.02 -0.04 0.03 0.02 -0.13 0.09 0.01 10 1 -0.19 0.08 -0.03 -0.11 0.08 0.02 -0.19 0.12 0.00 11 1 -0.34 0.03 -0.10 -0.03 0.04 -0.05 -0.29 0.04 -0.13 12 1 -0.17 0.27 0.10 -0.04 0.01 0.09 -0.13 0.26 0.16 13 6 0.00 0.00 0.13 0.00 0.00 0.10 0.16 0.01 0.00 14 1 0.15 -0.01 0.18 0.08 0.44 0.41 0.09 0.05 0.00 15 1 -0.15 0.01 0.18 -0.08 -0.44 0.41 0.09 0.05 0.00 16 6 0.00 0.00 0.20 0.00 0.00 -0.31 0.32 0.05 0.00 17 7 0.00 0.00 -0.03 0.00 0.00 0.01 0.07 -0.04 0.00 18 7 0.00 0.00 -0.07 0.00 0.00 0.16 -0.04 -0.11 0.00 10 11 12 A' A" A' Frequencies -- 435.5059 443.2591 570.8366 Red. masses -- 2.6568 2.2931 4.0898 Frc consts -- 0.2969 0.2655 0.7852 IR Inten -- 0.9315 0.0331 1.7377 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.18 0.08 0.14 -0.09 0.02 -0.05 0.07 2 1 0.13 0.27 0.01 0.14 0.24 -0.18 0.16 -0.07 0.02 3 1 0.01 0.10 0.30 0.08 0.14 0.01 0.01 -0.22 0.31 4 1 -0.01 0.05 0.38 0.06 0.13 0.04 0.19 0.01 -0.09 5 6 0.12 -0.13 0.00 0.00 0.00 0.14 -0.07 0.26 0.00 6 1 0.19 -0.17 -0.01 0.06 -0.24 0.26 0.03 0.18 0.00 7 1 0.19 -0.17 0.01 -0.06 0.24 0.26 0.03 0.18 0.00 8 1 0.11 0.05 0.00 0.00 0.00 0.24 -0.07 0.41 0.00 9 6 0.01 0.06 -0.18 -0.08 -0.14 -0.09 0.02 -0.05 -0.07 10 1 0.13 0.27 -0.01 -0.14 -0.24 -0.18 0.16 -0.07 -0.02 11 1 -0.01 0.05 -0.38 -0.06 -0.13 0.04 0.19 0.01 0.09 12 1 0.01 0.10 -0.30 -0.08 -0.14 0.01 0.01 -0.22 -0.31 13 6 -0.09 -0.01 0.00 0.00 0.00 0.08 -0.08 -0.07 0.00 14 1 -0.15 0.03 0.01 0.20 0.16 0.25 -0.15 -0.01 0.02 15 1 -0.15 0.03 -0.01 -0.20 -0.16 0.25 -0.15 -0.01 -0.02 16 6 0.04 0.08 0.00 0.00 0.00 0.03 0.32 0.01 0.00 17 7 -0.06 -0.15 0.00 0.00 0.00 -0.15 -0.20 0.05 0.00 18 7 -0.05 0.05 0.00 0.00 0.00 0.00 -0.01 -0.15 0.00 13 14 15 A' A' A" Frequencies -- 745.7606 895.1759 911.7382 Red. masses -- 4.2056 3.2352 2.6641 Frc consts -- 1.3781 1.5274 1.3048 IR Inten -- 0.2517 28.0963 19.5080 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.13 0.23 -0.03 0.04 -0.05 -0.07 -0.11 0.14 2 1 -0.13 -0.12 0.25 0.13 0.02 -0.10 0.03 0.07 -0.01 3 1 -0.09 -0.06 0.12 -0.04 -0.18 0.27 -0.07 -0.03 0.16 4 1 -0.13 -0.15 0.23 0.17 0.12 -0.21 -0.05 -0.10 0.21 5 6 -0.04 0.15 0.00 0.02 -0.19 0.00 0.00 0.00 -0.05 6 1 -0.04 0.15 0.00 0.20 -0.26 -0.03 0.08 -0.27 0.07 7 1 -0.04 0.15 0.00 0.20 -0.26 0.03 -0.08 0.27 0.07 8 1 -0.04 0.14 0.00 0.01 0.27 0.00 0.00 0.00 0.08 9 6 -0.09 -0.13 -0.23 -0.03 0.04 0.05 0.07 0.11 0.14 10 1 -0.13 -0.12 -0.25 0.13 0.02 0.10 -0.03 -0.07 -0.01 11 1 -0.13 -0.15 -0.23 0.17 0.12 0.21 0.05 0.10 0.21 12 1 -0.09 -0.06 -0.12 -0.04 -0.18 -0.27 0.07 0.03 0.16 13 6 0.28 0.11 0.00 0.21 0.16 0.00 0.00 0.00 -0.14 14 1 0.33 0.05 -0.03 0.13 0.14 -0.04 0.37 0.29 0.17 15 1 0.33 0.05 0.03 0.13 0.14 0.04 -0.37 -0.29 0.17 16 6 -0.12 -0.04 0.00 -0.03 -0.06 0.00 0.00 0.00 0.07 17 7 0.05 0.02 0.00 -0.25 0.07 0.00 0.00 0.00 -0.21 18 7 0.02 0.02 0.00 0.04 -0.06 0.00 0.00 0.00 -0.01 16 17 18 A' A' A" Frequencies -- 963.2537 990.3351 1008.2923 Red. masses -- 2.9025 2.9488 1.5841 Frc consts -- 1.5868 1.7040 0.9489 IR Inten -- 14.4243 20.3300 2.1777 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.12 0.03 -0.02 -0.02 -0.05 -0.03 0.02 2 1 0.10 0.26 -0.30 -0.05 0.10 -0.06 0.16 0.10 -0.15 3 1 0.03 0.13 0.02 0.04 0.18 -0.16 -0.06 -0.11 0.28 4 1 -0.09 -0.05 0.28 -0.14 -0.09 0.21 0.10 0.02 0.05 5 6 -0.11 0.15 0.00 -0.03 0.06 0.00 0.00 0.00 -0.04 6 1 0.12 -0.02 0.00 0.10 -0.02 -0.01 0.06 -0.23 0.06 7 1 0.12 -0.02 0.00 0.10 -0.02 0.01 -0.06 0.23 0.06 8 1 -0.12 0.44 0.00 -0.03 0.23 0.00 0.00 0.00 0.11 9 6 0.03 0.00 0.12 0.03 -0.02 0.02 0.05 0.03 0.02 10 1 0.10 0.26 0.30 -0.05 0.10 0.06 -0.16 -0.10 -0.15 11 1 -0.09 -0.05 -0.28 -0.14 -0.09 -0.21 -0.10 -0.02 0.05 12 1 0.03 0.13 -0.02 0.04 0.18 0.16 0.06 0.11 0.28 13 6 0.16 -0.08 0.00 -0.11 0.30 0.00 0.00 0.00 0.16 14 1 0.12 -0.11 -0.03 -0.27 0.39 0.00 -0.20 -0.42 -0.17 15 1 0.12 -0.11 0.03 -0.27 0.39 0.00 0.20 0.42 -0.17 16 6 -0.04 0.04 0.00 -0.01 -0.12 0.00 0.00 0.00 -0.08 17 7 -0.07 -0.23 0.00 0.05 -0.09 0.00 0.00 0.00 -0.09 18 7 -0.03 0.08 0.00 0.07 -0.16 0.00 0.00 0.00 0.01 19 20 21 A" A" A' Frequencies -- 1078.0913 1139.5386 1140.1086 Red. masses -- 1.1927 1.3165 1.3264 Frc consts -- 0.8168 1.0072 1.0158 IR Inten -- 0.0080 0.1486 1.0249 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 0.04 -0.08 0.03 -0.03 0.05 0.01 0.04 2 1 -0.08 -0.27 0.27 0.21 0.00 -0.13 -0.16 -0.09 0.19 3 1 0.00 -0.15 -0.09 -0.09 -0.24 0.39 0.06 0.11 -0.27 4 1 0.08 0.09 -0.36 0.23 0.15 -0.16 -0.11 -0.05 -0.04 5 6 0.00 0.00 -0.08 0.00 0.00 0.02 -0.10 -0.06 0.00 6 1 0.08 -0.37 0.10 -0.02 0.09 -0.02 0.29 -0.21 -0.08 7 1 -0.08 0.37 0.10 0.02 -0.09 -0.02 0.29 -0.21 0.08 8 1 0.00 0.00 0.18 0.00 0.00 -0.04 -0.12 0.56 0.00 9 6 0.00 -0.06 0.04 0.08 -0.03 -0.03 0.05 0.01 -0.04 10 1 0.08 0.27 0.27 -0.21 0.00 -0.13 -0.16 -0.09 -0.19 11 1 -0.08 -0.09 -0.36 -0.23 -0.15 -0.16 -0.11 -0.05 0.04 12 1 0.00 0.15 -0.09 0.09 0.24 0.39 0.06 0.11 0.27 13 6 0.00 0.00 0.00 0.00 0.00 -0.07 -0.03 -0.04 0.00 14 1 0.01 0.00 0.00 -0.14 0.27 0.05 0.09 -0.09 0.01 15 1 -0.01 0.00 0.00 0.14 -0.27 0.05 0.09 -0.09 -0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.05 0.02 0.01 0.00 17 7 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.05 0.00 18 7 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 22 23 24 A" A' A' Frequencies -- 1221.9778 1259.2578 1295.5798 Red. masses -- 1.2964 1.8139 1.9411 Frc consts -- 1.1405 1.6947 1.9197 IR Inten -- 0.0174 1.1278 0.3120 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 0.04 0.02 0.11 0.03 0.10 -0.02 0.01 2 1 0.02 -0.12 0.11 -0.05 -0.31 0.32 -0.27 0.06 0.11 3 1 -0.03 -0.13 0.02 0.02 -0.24 -0.13 0.11 0.21 -0.29 4 1 0.08 0.08 -0.20 0.01 0.11 -0.35 -0.26 -0.15 0.08 5 6 0.00 0.00 0.10 -0.01 0.05 0.00 0.10 0.01 0.00 6 1 -0.06 0.36 -0.08 -0.03 0.00 0.03 -0.25 0.11 0.09 7 1 0.06 -0.36 -0.08 -0.03 0.00 -0.03 -0.25 0.11 -0.09 8 1 0.00 0.00 -0.19 -0.01 -0.04 0.00 0.10 -0.31 0.00 9 6 0.03 -0.04 0.04 0.02 0.11 -0.03 0.10 -0.02 -0.01 10 1 -0.02 0.12 0.11 -0.05 -0.31 -0.32 -0.27 0.06 -0.11 11 1 -0.08 -0.08 -0.20 0.01 0.11 0.35 -0.26 -0.15 -0.08 12 1 0.03 0.13 0.02 0.02 -0.24 0.13 0.11 0.21 0.29 13 6 0.00 0.00 0.01 0.06 0.00 0.00 0.05 -0.01 0.00 14 1 0.40 -0.27 -0.02 -0.21 0.10 -0.02 -0.05 -0.01 -0.04 15 1 -0.40 0.27 -0.02 -0.21 0.10 0.02 -0.05 -0.01 0.04 16 6 0.00 0.00 -0.04 -0.02 -0.01 0.00 0.00 0.00 0.00 17 7 0.00 0.00 -0.08 -0.01 -0.18 0.00 -0.21 0.02 0.00 18 7 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 25 26 27 A" A' A" Frequencies -- 1332.8124 1395.0196 1453.9249 Red. masses -- 1.4937 1.3777 1.1410 Frc consts -- 1.5633 1.5797 1.4211 IR Inten -- 3.3707 7.7918 8.3764 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.06 0.00 0.02 0.01 0.03 0.04 -0.05 2 1 0.03 0.02 -0.09 0.04 -0.02 0.01 -0.20 -0.26 0.23 3 1 -0.02 0.03 0.16 0.00 -0.05 -0.07 0.01 -0.23 0.33 4 1 0.06 0.02 0.14 0.00 0.02 -0.08 -0.23 -0.07 0.33 5 6 0.00 0.00 -0.07 0.01 0.04 0.00 0.00 0.00 0.01 6 1 -0.03 -0.19 0.06 -0.01 -0.10 0.08 0.01 0.02 -0.01 7 1 0.03 0.19 0.06 -0.01 -0.10 -0.08 -0.01 -0.02 -0.01 8 1 0.00 0.00 0.23 0.02 -0.20 0.00 0.00 0.00 -0.04 9 6 0.01 0.01 -0.06 0.00 0.02 -0.01 -0.03 -0.04 -0.05 10 1 -0.03 -0.02 -0.09 0.04 -0.02 -0.01 0.20 0.26 0.23 11 1 -0.06 -0.02 0.14 0.00 0.02 0.08 0.23 0.07 0.33 12 1 0.02 -0.03 0.16 0.00 -0.05 0.07 -0.01 0.23 0.33 13 6 0.00 0.00 -0.04 -0.11 0.11 0.00 0.00 0.00 0.00 14 1 0.56 -0.21 0.02 0.60 -0.28 0.01 -0.04 0.01 0.00 15 1 -0.56 0.21 0.02 0.60 -0.28 -0.01 0.04 -0.01 0.00 16 6 0.00 0.00 -0.03 0.02 0.01 0.00 0.00 0.00 0.00 17 7 0.00 0.00 0.16 -0.03 -0.07 0.00 0.00 0.00 -0.04 18 7 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 28 29 30 A' A' A" Frequencies -- 1455.0170 1475.3873 1484.7963 Red. masses -- 1.1435 1.0918 1.0426 Frc consts -- 1.4264 1.4002 1.3543 IR Inten -- 8.4760 2.7325 0.1910 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.04 -0.01 0.00 0.01 0.01 -0.03 -0.02 2 1 0.14 0.14 -0.13 0.14 -0.01 -0.05 -0.33 0.05 0.09 3 1 -0.01 0.09 -0.23 0.00 -0.03 -0.15 0.00 0.33 0.26 4 1 0.12 0.04 -0.23 0.01 0.00 0.03 0.21 0.06 -0.13 5 6 0.03 -0.07 0.00 0.01 0.03 0.00 0.00 0.00 0.03 6 1 -0.24 0.36 -0.12 -0.08 -0.20 0.16 0.24 -0.08 -0.03 7 1 -0.24 0.36 0.12 -0.08 -0.20 -0.16 -0.24 0.08 -0.03 8 1 0.01 0.45 0.00 0.01 0.01 0.00 0.00 0.00 -0.37 9 6 -0.02 -0.01 -0.04 -0.01 0.00 -0.01 -0.01 0.03 -0.02 10 1 0.14 0.14 0.13 0.14 -0.01 0.05 0.33 -0.05 0.09 11 1 0.12 0.04 0.23 0.01 0.00 -0.03 -0.21 -0.06 -0.13 12 1 -0.01 0.09 0.23 0.00 -0.03 0.15 0.00 -0.33 0.26 13 6 -0.01 0.00 0.00 -0.01 -0.08 0.00 0.00 0.00 0.00 14 1 0.07 0.00 0.03 0.19 0.44 0.38 0.01 0.00 0.00 15 1 0.07 0.00 -0.03 0.19 0.44 -0.38 -0.01 0.00 0.00 16 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 17 7 0.00 -0.04 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 18 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 -- 1495.3111 1496.0273 1502.5118 Red. masses -- 1.0595 1.0397 1.1353 Frc consts -- 1.3958 1.3711 1.5100 IR Inten -- 3.3199 0.3392 2.5534 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.03 -0.03 0.00 -0.01 -0.02 -0.04 0.04 2 1 0.04 -0.25 0.12 0.25 -0.34 0.09 0.07 0.12 -0.09 3 1 -0.01 0.06 0.03 -0.02 0.15 -0.21 -0.01 0.30 -0.19 4 1 0.13 0.06 0.26 0.29 0.11 0.34 0.29 0.09 -0.22 5 6 0.05 -0.01 0.00 0.00 0.00 0.01 -0.01 0.06 0.00 6 1 -0.36 -0.16 0.24 0.13 -0.05 -0.02 0.05 -0.30 0.17 7 1 -0.36 -0.16 -0.24 -0.13 0.05 -0.02 0.05 -0.30 -0.17 8 1 0.02 0.42 0.00 0.00 0.00 -0.19 -0.01 -0.19 0.00 9 6 -0.01 0.01 0.03 0.03 0.00 -0.01 -0.02 -0.04 -0.04 10 1 0.04 -0.25 -0.12 -0.25 0.34 0.09 0.07 0.12 0.09 11 1 0.13 0.06 -0.26 -0.29 -0.11 0.34 0.29 0.09 0.22 12 1 -0.01 0.06 -0.03 0.02 -0.15 -0.21 -0.01 0.30 0.19 13 6 0.00 0.02 0.00 0.00 0.00 0.00 0.03 0.01 0.00 14 1 -0.04 -0.12 -0.09 -0.02 0.01 0.00 -0.16 -0.10 -0.13 15 1 -0.04 -0.12 0.09 0.02 -0.01 0.00 -0.16 -0.10 0.13 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 7 0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A" A' A' Frequencies -- 1519.2159 1520.5280 1532.4510 Red. masses -- 1.0526 1.0569 1.0567 Frc consts -- 1.4314 1.4397 1.4621 IR Inten -- 34.4913 46.6726 60.6942 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 -0.01 0.02 0.02 0.02 0.00 0.02 2 1 -0.14 -0.10 0.11 0.39 -0.02 -0.13 -0.14 0.29 -0.11 3 1 -0.01 0.25 0.10 0.00 -0.31 -0.33 0.00 -0.20 0.16 4 1 0.22 0.07 0.02 -0.20 -0.06 0.15 -0.27 -0.10 -0.27 5 6 0.00 0.00 -0.03 0.00 0.00 0.00 0.02 0.01 0.00 6 1 -0.38 0.17 0.04 0.03 -0.05 0.02 -0.20 -0.20 0.20 7 1 0.38 -0.17 0.04 0.03 -0.05 -0.02 -0.20 -0.20 -0.20 8 1 0.00 0.00 0.55 0.00 -0.06 0.00 0.00 0.24 0.00 9 6 0.01 0.01 -0.01 -0.01 0.02 -0.02 0.02 0.00 -0.02 10 1 0.14 0.10 0.11 0.39 -0.02 0.13 -0.14 0.29 0.11 11 1 -0.22 -0.07 0.02 -0.20 -0.06 -0.15 -0.27 -0.10 0.27 12 1 0.01 -0.25 0.10 0.00 -0.31 0.33 0.00 -0.20 -0.16 13 6 0.00 0.00 0.01 0.02 0.01 0.00 0.00 0.01 0.00 14 1 -0.06 0.02 0.00 -0.12 -0.13 -0.13 -0.04 -0.04 -0.04 15 1 0.06 -0.02 0.00 -0.12 -0.13 0.13 -0.04 -0.04 0.04 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 7 0.00 0.00 -0.04 -0.01 0.04 0.00 0.05 0.01 0.00 18 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 -- 2384.6208 3086.9616 3089.1720 Red. masses -- 12.6092 1.0428 1.0422 Frc consts -- 42.2452 5.8550 5.8597 IR Inten -- 7.6508 0.7275 0.0809 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.02 2 1 0.00 0.00 0.00 -0.02 -0.03 -0.04 0.09 0.13 0.21 3 1 0.00 0.00 0.00 0.05 0.00 0.00 -0.23 0.00 -0.01 4 1 0.00 0.00 0.00 -0.02 0.04 0.00 0.08 -0.21 0.00 5 6 0.00 0.00 0.00 0.01 -0.03 0.00 -0.01 0.02 0.00 6 1 0.00 0.00 0.00 0.15 0.20 0.37 -0.10 -0.13 -0.24 7 1 0.00 0.00 0.00 0.15 0.20 -0.37 -0.10 -0.13 0.24 8 1 0.00 0.00 0.00 -0.40 -0.01 0.00 0.28 0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.02 10 1 0.00 0.00 0.00 -0.02 -0.03 0.04 0.09 0.13 -0.21 11 1 0.00 0.00 0.00 -0.02 0.04 0.00 0.08 -0.21 0.00 12 1 0.00 0.00 0.00 0.05 0.00 0.00 -0.23 0.00 0.01 13 6 0.04 -0.09 0.00 0.02 0.04 0.00 0.02 0.04 0.00 14 1 0.01 -0.06 -0.01 -0.13 -0.23 0.38 -0.13 -0.23 0.38 15 1 0.01 -0.06 0.01 -0.13 -0.23 -0.38 -0.13 -0.23 -0.38 16 6 -0.30 0.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 7 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 0.22 -0.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A" A' A" Frequencies -- 3089.7357 3096.2723 3144.2726 Red. masses -- 1.0302 1.0358 1.1090 Frc consts -- 5.7943 5.8509 6.4597 IR Inten -- 0.4450 0.3142 2.1379 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.03 -0.01 -0.01 0.02 0.00 0.00 0.00 2 1 -0.15 -0.21 -0.34 -0.12 -0.17 -0.28 0.00 0.01 0.01 3 1 0.40 0.00 0.01 0.32 0.00 0.01 0.02 0.00 0.00 4 1 -0.14 0.37 0.01 -0.11 0.30 0.00 0.00 0.01 0.00 5 6 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.01 -0.09 -0.12 -0.23 0.01 0.01 0.02 7 1 0.00 0.00 0.01 -0.09 -0.12 0.23 -0.01 -0.01 0.02 8 1 0.00 0.00 0.00 0.25 0.01 0.00 0.00 0.00 0.00 9 6 0.01 0.01 0.03 -0.01 -0.01 -0.02 0.00 0.00 0.00 10 1 0.15 0.21 -0.34 -0.12 -0.17 0.28 0.00 -0.01 0.01 11 1 0.14 -0.37 0.01 -0.11 0.30 0.00 0.00 -0.01 0.00 12 1 -0.40 0.00 0.01 0.32 0.00 -0.01 -0.02 0.00 0.00 13 6 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.00 0.10 14 1 0.00 -0.01 0.01 -0.07 -0.13 0.21 0.20 0.36 -0.57 15 1 0.00 0.01 0.01 -0.07 -0.13 -0.21 -0.20 -0.36 -0.57 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 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 -- 3188.9499 3191.8705 3192.4179 Red. masses -- 1.1093 1.1098 1.1092 Frc consts -- 6.6467 6.6620 6.6603 IR Inten -- 0.0063 0.0777 0.1580 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.02 0.03 0.03 0.03 -0.04 -0.03 -0.03 2 1 -0.10 -0.14 -0.23 -0.13 -0.20 -0.32 0.15 0.23 0.37 3 1 -0.21 0.01 0.00 -0.33 0.01 -0.01 0.36 -0.01 0.01 4 1 0.04 -0.11 0.00 0.05 -0.10 0.00 -0.05 0.11 0.00 5 6 0.00 0.00 -0.08 -0.06 -0.02 0.00 0.00 0.00 -0.05 6 1 0.21 0.27 0.49 0.08 0.11 0.21 0.13 0.17 0.31 7 1 -0.21 -0.27 0.49 0.08 0.11 -0.21 -0.13 -0.17 0.31 8 1 0.00 0.00 -0.01 0.56 0.02 0.00 0.00 0.00 -0.01 9 6 -0.02 -0.02 0.02 0.03 0.03 -0.03 0.04 0.03 -0.03 10 1 0.10 0.14 -0.23 -0.13 -0.20 0.32 -0.15 -0.23 0.37 11 1 -0.04 0.11 0.00 0.05 -0.10 0.00 0.05 -0.11 0.00 12 1 0.21 -0.01 0.00 -0.33 0.01 0.01 -0.36 0.01 0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.02 0.03 15 1 0.00 0.01 0.01 0.00 0.00 0.00 0.01 0.02 0.03 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A' A" A' Frequencies -- 3196.0951 3197.3366 3201.3074 Red. masses -- 1.1088 1.1099 1.1092 Frc consts -- 6.6732 6.6850 6.6978 IR Inten -- 0.0377 0.0016 0.3442 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 -0.03 -0.05 0.05 0.01 0.05 -0.04 0.00 2 1 0.13 0.19 0.30 -0.05 -0.06 -0.11 0.03 0.02 0.04 3 1 0.18 -0.01 0.00 0.40 0.00 0.02 -0.45 0.00 -0.02 4 1 -0.09 0.24 0.00 0.19 -0.53 -0.01 -0.18 0.49 0.01 5 6 -0.07 -0.02 0.00 0.00 0.00 0.00 0.02 0.01 0.00 6 1 0.09 0.12 0.23 -0.01 -0.01 -0.02 -0.02 -0.03 -0.06 7 1 0.09 0.12 -0.23 0.01 0.01 -0.02 -0.02 -0.03 0.06 8 1 0.60 0.02 0.00 0.00 0.00 0.00 -0.18 0.00 0.00 9 6 -0.02 -0.04 0.03 0.05 -0.05 0.01 0.05 -0.04 0.00 10 1 0.13 0.19 -0.30 0.05 0.06 -0.11 0.03 0.02 -0.04 11 1 -0.09 0.24 0.00 -0.19 0.53 -0.01 -0.18 0.49 -0.01 12 1 0.18 -0.01 0.00 -0.40 0.00 0.02 -0.45 0.00 0.02 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 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 6 and mass 12.00000 Atom 17 has atomic number 7 and mass 14.00307 Atom 18 has atomic number 7 and mass 14.00307 Molecular mass: 99.09222 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 403.148111027.506781037.38318 X 0.76243 0.64707 0.00000 Y -0.64707 0.76243 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21484 0.08430 0.08349 Rotational constants (GHZ): 4.47662 1.75643 1.73971 Zero-point vibrational energy 426616.6 (Joules/Mol) 101.96382 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 132.18 221.52 305.21 409.34 411.37 (Kelvin) 471.92 507.19 544.02 599.93 626.60 637.75 821.31 1072.98 1287.96 1311.79 1385.91 1424.87 1450.71 1551.13 1639.54 1640.36 1758.15 1811.79 1864.05 1917.62 2007.12 2091.87 2093.44 2122.75 2136.29 2151.42 2152.45 2161.78 2185.81 2187.70 2204.85 3430.93 4441.44 4444.62 4445.44 4454.84 4523.90 4588.18 4592.38 4593.17 4598.46 4600.25 4605.96 Zero-point correction= 0.162490 (Hartree/Particle) Thermal correction to Energy= 0.170718 Thermal correction to Enthalpy= 0.171662 Thermal correction to Gibbs Free Energy= 0.130650 Sum of electronic and zero-point Energies= -306.231272 Sum of electronic and thermal Energies= -306.223045 Sum of electronic and thermal Enthalpies= -306.222100 Sum of electronic and thermal Free Energies= -306.263112 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.127 30.271 86.315 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.691 Rotational 0.889 2.981 27.554 Vibrational 105.349 24.309 19.070 Vibration 1 0.602 1.955 3.620 Vibration 2 0.619 1.898 2.623 Vibration 3 0.643 1.822 2.025 Vibration 4 0.683 1.702 1.506 Vibration 5 0.684 1.700 1.498 Vibration 6 0.711 1.620 1.270 Vibration 7 0.729 1.570 1.155 Vibration 8 0.748 1.517 1.047 Vibration 9 0.780 1.433 0.902 Vibration 10 0.796 1.393 0.841 Vibration 11 0.803 1.376 0.816 Vibration 12 0.927 1.094 0.503 Q Log10(Q) Ln(Q) Total Bot 0.803686D-60 -60.094914 -138.373652 Total V=0 0.441564D+15 14.644993 33.721344 Vib (Bot) 0.883346D-73 -73.053869 -168.212750 Vib (Bot) 1 0.223719D+01 0.349703 0.805220 Vib (Bot) 2 0.131545D+01 0.119075 0.274181 Vib (Bot) 3 0.935469D+00 -0.028971 -0.066707 Vib (Bot) 4 0.674163D+00 -0.171235 -0.394284 Vib (Bot) 5 0.670327D+00 -0.173713 -0.399990 Vib (Bot) 6 0.570352D+00 -0.243857 -0.561502 Vib (Bot) 7 0.522521D+00 -0.281896 -0.649091 Vib (Bot) 8 0.478806D+00 -0.319841 -0.736460 Vib (Bot) 9 0.422074D+00 -0.374612 -0.862575 Vib (Bot) 10 0.398359D+00 -0.399725 -0.920401 Vib (Bot) 11 0.388987D+00 -0.410065 -0.944210 Vib (Bot) 12 0.269391D+00 -0.569617 -1.311592 Vib (V=0) 0.485331D+02 1.686038 3.882246 Vib (V=0) 1 0.279238D+01 0.445975 1.026895 Vib (V=0) 2 0.190727D+01 0.280413 0.645674 Vib (V=0) 3 0.156071D+01 0.193322 0.445140 Vib (V=0) 4 0.133934D+01 0.126892 0.292179 Vib (V=0) 5 0.133626D+01 0.125892 0.289878 Vib (V=0) 6 0.125849D+01 0.099848 0.229909 Vib (V=0) 7 0.122321D+01 0.087500 0.201476 Vib (V=0) 8 0.119228D+01 0.076379 0.175869 Vib (V=0) 9 0.115433D+01 0.062330 0.143519 Vib (V=0) 10 0.113929D+01 0.056634 0.130404 Vib (V=0) 11 0.113349D+01 0.054418 0.125302 Vib (V=0) 12 0.106795D+01 0.028552 0.065744 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.387717D+08 7.588515 17.473201 Rotational 0.234661D+06 5.370441 12.365897 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000158 -0.000000178 0.000000625 2 1 0.000000117 -0.000000100 0.000000052 3 1 0.000000232 -0.000000171 -0.000000058 4 1 0.000000243 -0.000000171 -0.000000119 5 6 -0.000000117 0.000000386 0.000000000 6 1 -0.000000398 -0.000000202 -0.000000334 7 1 -0.000000398 -0.000000202 0.000000334 8 1 -0.000000210 -0.000000390 0.000000000 9 6 -0.000000158 -0.000000178 -0.000000625 10 1 0.000000117 -0.000000100 -0.000000052 11 1 0.000000243 -0.000000171 0.000000119 12 1 0.000000232 -0.000000171 0.000000058 13 6 -0.000001815 0.000000172 0.000000000 14 1 -0.000000094 0.000000217 0.000000278 15 1 -0.000000094 0.000000217 -0.000000278 16 6 0.000000350 0.000000473 0.000000000 17 7 0.000001500 0.000000367 0.000000000 18 7 0.000000411 0.000000203 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001815 RMS 0.000000404 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001517 RMS 0.000000213 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00174 0.00379 0.00386 0.00536 0.04761 Eigenvalues --- 0.04800 0.04844 0.04847 0.04913 0.04923 Eigenvalues --- 0.05084 0.05121 0.05283 0.05438 0.05661 Eigenvalues --- 0.06707 0.08009 0.12448 0.12491 0.12623 Eigenvalues --- 0.13707 0.13962 0.14454 0.16712 0.16924 Eigenvalues --- 0.17314 0.18160 0.18196 0.19661 0.19875 Eigenvalues --- 0.23023 0.28615 0.28758 0.29213 0.32433 Eigenvalues --- 0.34153 0.34452 0.35042 0.35132 0.35164 Eigenvalues --- 0.35223 0.35268 0.35379 0.35666 0.35688 Eigenvalues --- 0.35787 0.37179 1.27471 Angle between quadratic step and forces= 73.51 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000790 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.00D-11 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R2 2.05930 0.00000 0.00000 0.00000 0.00000 2.05929 R3 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R4 2.86086 0.00000 0.00000 0.00000 0.00000 2.86087 R5 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R6 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R7 2.05925 0.00000 0.00000 0.00000 0.00000 2.05925 R8 2.85651 0.00000 0.00000 0.00000 0.00000 2.85651 R9 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R10 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R11 2.05930 0.00000 0.00000 0.00000 0.00000 2.05929 R12 2.86086 0.00000 0.00000 0.00000 0.00000 2.86087 R13 2.06648 0.00000 0.00000 0.00000 0.00000 2.06648 R14 2.06648 0.00000 0.00000 0.00000 0.00000 2.06648 R15 2.75880 0.00000 0.00000 0.00000 0.00000 2.75880 R16 2.88444 0.00000 0.00000 -0.00001 -0.00001 2.88443 R17 2.19135 0.00000 0.00000 0.00000 0.00000 2.19135 A1 1.92159 0.00000 0.00000 0.00000 0.00000 1.92159 A2 1.92480 0.00000 0.00000 0.00000 0.00000 1.92480 A3 1.89984 0.00000 0.00000 0.00000 0.00000 1.89984 A4 1.92413 0.00000 0.00000 0.00000 0.00000 1.92413 A5 1.88998 0.00000 0.00000 0.00000 0.00000 1.88998 A6 1.90288 0.00000 0.00000 0.00000 0.00000 1.90288 A7 1.92552 0.00000 0.00000 0.00000 0.00000 1.92552 A8 1.91888 0.00000 0.00000 0.00000 0.00000 1.91888 A9 1.90357 0.00000 0.00000 0.00000 0.00000 1.90357 A10 1.91888 0.00000 0.00000 0.00000 0.00000 1.91888 A11 1.90357 0.00000 0.00000 0.00000 0.00000 1.90357 A12 1.89296 0.00000 0.00000 0.00000 0.00000 1.89296 A13 1.92480 0.00000 0.00000 0.00000 0.00000 1.92480 A14 1.92159 0.00000 0.00000 0.00000 0.00000 1.92159 A15 1.89984 0.00000 0.00000 0.00000 0.00000 1.89984 A16 1.92413 0.00000 0.00000 0.00000 0.00000 1.92413 A17 1.90288 0.00000 0.00000 0.00000 0.00000 1.90288 A18 1.88998 0.00000 0.00000 0.00000 0.00000 1.88998 A19 1.89770 0.00000 0.00000 0.00000 0.00000 1.89770 A20 1.92623 0.00000 0.00000 0.00000 0.00000 1.92623 A21 1.88103 0.00000 0.00000 0.00000 0.00000 1.88103 A22 1.92623 0.00000 0.00000 0.00000 0.00000 1.92623 A23 1.88103 0.00000 0.00000 0.00000 0.00000 1.88103 A24 1.94993 0.00000 0.00000 0.00000 0.00000 1.94993 A25 1.91114 0.00000 0.00000 0.00000 0.00000 1.91114 A26 1.91371 0.00000 0.00000 0.00000 0.00000 1.91371 A27 1.92161 0.00000 0.00000 0.00000 0.00000 1.92161 A28 1.91114 0.00000 0.00000 0.00000 0.00000 1.91114 A29 1.88436 0.00000 0.00000 0.00000 0.00000 1.88436 A30 1.92161 0.00000 0.00000 0.00000 0.00000 1.92161 A31 3.12400 0.00000 0.00000 0.00000 0.00000 3.12400 A32 3.13168 0.00000 0.00000 0.00000 0.00000 3.13168 D1 -1.03361 0.00000 0.00000 -0.00002 -0.00002 -1.03362 D2 -3.13083 0.00000 0.00000 -0.00002 -0.00002 -3.13085 D3 1.03561 0.00000 0.00000 -0.00002 -0.00002 1.03559 D4 1.05535 0.00000 0.00000 -0.00002 -0.00002 1.05534 D5 -1.04188 0.00000 0.00000 -0.00001 -0.00001 -1.04189 D6 3.12457 0.00000 0.00000 -0.00001 -0.00001 3.12455 D7 -3.13406 0.00000 0.00000 -0.00002 -0.00002 -3.13407 D8 1.05190 0.00000 0.00000 -0.00002 -0.00002 1.05189 D9 -1.06484 0.00000 0.00000 -0.00002 -0.00002 -1.06485 D10 1.04020 0.00000 0.00000 0.00000 0.00000 1.04020 D11 3.13900 0.00000 0.00000 0.00000 0.00000 3.13900 D12 -1.05199 0.00000 0.00000 0.00000 0.00000 -1.05199 D13 -3.13900 0.00000 0.00000 0.00000 0.00000 -3.13900 D14 -1.04020 0.00000 0.00000 0.00000 0.00000 -1.04020 D15 1.05199 0.00000 0.00000 0.00000 0.00000 1.05199 D16 -1.04940 0.00000 0.00000 0.00000 0.00000 -1.04940 D17 1.04940 0.00000 0.00000 0.00000 0.00000 1.04940 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.13083 0.00000 0.00000 0.00002 0.00002 3.13085 D20 1.03361 0.00000 0.00000 0.00002 0.00002 1.03362 D21 -1.03561 0.00000 0.00000 0.00002 0.00002 -1.03559 D22 -1.05190 0.00000 0.00000 0.00002 0.00002 -1.05189 D23 3.13406 0.00000 0.00000 0.00002 0.00002 3.13407 D24 1.06484 0.00000 0.00000 0.00002 0.00002 1.06485 D25 1.04188 0.00000 0.00000 0.00001 0.00001 1.04189 D26 -1.05535 0.00000 0.00000 0.00002 0.00002 -1.05534 D27 -3.12457 0.00000 0.00000 0.00001 0.00001 -3.12455 D28 -3.10823 0.00000 0.00000 0.00000 0.00000 -3.10823 D29 -1.02265 0.00000 0.00000 0.00000 0.00000 -1.02265 D30 1.06293 0.00000 0.00000 0.00000 0.00000 1.06294 D31 -1.06293 0.00000 0.00000 0.00000 0.00000 -1.06294 D32 1.02265 0.00000 0.00000 0.00000 0.00000 1.02265 D33 3.10823 0.00000 0.00000 0.00000 0.00000 3.10823 D34 1.05601 0.00000 0.00000 0.00000 0.00000 1.05601 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 -1.05601 0.00000 0.00000 0.00000 0.00000 -1.05601 Item Value Threshold Converged? Maximum Force 0.000002 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000025 0.000060 YES RMS Displacement 0.000008 0.000040 YES Predicted change in Energy=-1.835363D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0897 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0897 -DE/DX = 0.0 ! ! R4 R(1,17) 1.5139 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0904 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0904 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0897 -DE/DX = 0.0 ! ! R8 R(5,17) 1.5116 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0905 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0897 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0897 -DE/DX = 0.0 ! ! R12 R(9,17) 1.5139 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0935 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0935 -DE/DX = 0.0 ! ! R15 R(13,16) 1.4599 -DE/DX = 0.0 ! ! R16 R(13,17) 1.5264 -DE/DX = 0.0 ! ! R17 R(16,18) 1.1596 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.0989 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.2832 -DE/DX = 0.0 ! ! A3 A(2,1,17) 108.8527 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.2445 -DE/DX = 0.0 ! ! A5 A(3,1,17) 108.288 -DE/DX = 0.0 ! ! A6 A(4,1,17) 109.027 -DE/DX = 0.0 ! ! A7 A(6,5,7) 110.324 -DE/DX = 0.0 ! ! A8 A(6,5,8) 109.9438 -DE/DX = 0.0 ! ! A9 A(6,5,17) 109.0667 -DE/DX = 0.0 ! ! A10 A(7,5,8) 109.9438 -DE/DX = 0.0 ! ! A11 A(7,5,17) 109.0667 -DE/DX = 0.0 ! ! A12 A(8,5,17) 108.4588 -DE/DX = 0.0 ! ! A13 A(10,9,11) 110.2832 -DE/DX = 0.0 ! ! A14 A(10,9,12) 110.0989 -DE/DX = 0.0 ! ! A15 A(10,9,17) 108.8527 -DE/DX = 0.0 ! ! A16 A(11,9,12) 110.2445 -DE/DX = 0.0 ! ! A17 A(11,9,17) 109.027 -DE/DX = 0.0 ! ! A18 A(12,9,17) 108.288 -DE/DX = 0.0 ! ! A19 A(14,13,15) 108.7304 -DE/DX = 0.0 ! ! A20 A(14,13,16) 110.3651 -DE/DX = 0.0 ! ! A21 A(14,13,17) 107.7752 -DE/DX = 0.0 ! ! A22 A(15,13,16) 110.3651 -DE/DX = 0.0 ! ! A23 A(15,13,17) 107.7752 -DE/DX = 0.0 ! ! A24 A(16,13,17) 111.7229 -DE/DX = 0.0 ! ! A25 A(1,17,5) 109.5004 -DE/DX = 0.0 ! ! A26 A(1,17,9) 109.6477 -DE/DX = 0.0 ! ! A27 A(1,17,13) 110.1001 -DE/DX = 0.0 ! ! A28 A(5,17,9) 109.5004 -DE/DX = 0.0 ! ! A29 A(5,17,13) 107.9661 -DE/DX = 0.0 ! ! A30 A(9,17,13) 110.1001 -DE/DX = 0.0 ! ! A31 L(13,16,18,4,-1) 178.992 -DE/DX = 0.0 ! ! A32 L(13,16,18,4,-2) 179.4323 -DE/DX = 0.0 ! ! D1 D(2,1,17,5) -59.2213 -DE/DX = 0.0 ! ! D2 D(2,1,17,9) -179.3836 -DE/DX = 0.0 ! ! D3 D(2,1,17,13) 59.3361 -DE/DX = 0.0 ! ! D4 D(3,1,17,5) 60.4672 -DE/DX = 0.0 ! ! D5 D(3,1,17,9) -59.6951 -DE/DX = 0.0 ! ! D6 D(3,1,17,13) 179.0246 -DE/DX = 0.0 ! ! D7 D(4,1,17,5) -179.5682 -DE/DX = 0.0 ! ! D8 D(4,1,17,9) 60.2695 -DE/DX = 0.0 ! ! D9 D(4,1,17,13) -61.0108 -DE/DX = 0.0 ! ! D10 D(6,5,17,1) 59.5992 -DE/DX = 0.0 ! ! D11 D(6,5,17,9) 179.8514 -DE/DX = 0.0 ! ! D12 D(6,5,17,13) -60.2747 -DE/DX = 0.0 ! ! D13 D(7,5,17,1) -179.8514 -DE/DX = 0.0 ! ! D14 D(7,5,17,9) -59.5992 -DE/DX = 0.0 ! ! D15 D(7,5,17,13) 60.2747 -DE/DX = 0.0 ! ! D16 D(8,5,17,1) -60.1261 -DE/DX = 0.0 ! ! D17 D(8,5,17,9) 60.1261 -DE/DX = 0.0 ! ! D18 D(8,5,17,13) 180.0 -DE/DX = 0.0 ! ! D19 D(10,9,17,1) 179.3836 -DE/DX = 0.0 ! ! D20 D(10,9,17,5) 59.2213 -DE/DX = 0.0 ! ! D21 D(10,9,17,13) -59.3361 -DE/DX = 0.0 ! ! D22 D(11,9,17,1) -60.2695 -DE/DX = 0.0 ! ! D23 D(11,9,17,5) 179.5682 -DE/DX = 0.0 ! ! D24 D(11,9,17,13) 61.0108 -DE/DX = 0.0 ! ! D25 D(12,9,17,1) 59.6951 -DE/DX = 0.0 ! ! D26 D(12,9,17,5) -60.4672 -DE/DX = 0.0 ! ! D27 D(12,9,17,13) -179.0246 -DE/DX = 0.0 ! ! D28 D(14,13,17,1) -178.0886 -DE/DX = 0.0 ! ! D29 D(14,13,17,5) -58.5934 -DE/DX = 0.0 ! ! D30 D(14,13,17,9) 60.9017 -DE/DX = 0.0 ! ! D31 D(15,13,17,1) -60.9017 -DE/DX = 0.0 ! ! D32 D(15,13,17,5) 58.5934 -DE/DX = 0.0 ! ! D33 D(15,13,17,9) 178.0886 -DE/DX = 0.0 ! ! D34 D(16,13,17,1) 60.5049 -DE/DX = 0.0 ! ! D35 D(16,13,17,5) 180.0 -DE/DX = 0.0 ! ! 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THE ACTORS ON IT ARE THE ELEMENTS. -- CLEMENS WINKLER BER. 30,13(1897) (DISCOVERER OF GERMANIUM, FEB 6, 1886) Job cpu time: 0 days 0 hours 5 minutes 42.0 seconds. File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 11 15:57:56 2015.