Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5048. 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 20-Oct-2014 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\mom12\Desktop\3rd Year Lab\Monday 20.10.14\MOM_NCH33CH 2CN_optimisation.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------ [N(CH3)3(CH2CN)]+ optimisation ------------------------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -1.96805 0.81969 0. H -2.3247 1.8285 0.00002 H -2.32472 0.31531 -0.87366 H -2.32472 0.31528 0.87364 C 0.08529 1.54563 1.2574 H -0.27138 1.04123 2.13106 H 1.15529 1.54561 1.25741 H -0.27136 2.55444 1.2574 C 0.08526 -0.63226 0. H -0.27141 -1.13666 -0.87365 H 1.15526 -0.63227 0. H -0.27141 -1.13666 0.87365 N -0.42805 0.81967 0. C 0.06196 1.51263 -1.20025 H -0.29629 2.52087 -1.20123 H -0.29312 1.0071 -2.0739 C 1.60195 1.51505 -1.19884 N 2.76195 1.51687 -1.19778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(1,13) 1.54 estimate D2E/DX2 ! ! R5 R(5,6) 1.07 estimate D2E/DX2 ! ! R6 R(5,7) 1.07 estimate D2E/DX2 ! ! R7 R(5,8) 1.07 estimate D2E/DX2 ! ! R8 R(5,13) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.07 estimate D2E/DX2 ! ! R12 R(9,13) 1.54 estimate D2E/DX2 ! ! R13 R(13,14) 1.47 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! R16 R(14,17) 1.54 estimate D2E/DX2 ! ! R17 R(17,18) 1.16 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4713 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,13) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,13) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,13) 109.4712 estimate D2E/DX2 ! ! A7 A(6,5,7) 109.4713 estimate D2E/DX2 ! ! A8 A(6,5,8) 109.4712 estimate D2E/DX2 ! ! A9 A(6,5,13) 109.4712 estimate D2E/DX2 ! ! A10 A(7,5,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,5,13) 109.4712 estimate D2E/DX2 ! ! A12 A(8,5,13) 109.4712 estimate D2E/DX2 ! ! A13 A(10,9,11) 109.4713 estimate D2E/DX2 ! ! A14 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A15 A(10,9,13) 109.4712 estimate D2E/DX2 ! ! A16 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A17 A(11,9,13) 109.4712 estimate D2E/DX2 ! ! A18 A(12,9,13) 109.4712 estimate D2E/DX2 ! ! A19 A(1,13,5) 109.4712 estimate D2E/DX2 ! ! A20 A(1,13,9) 109.4712 estimate D2E/DX2 ! ! A21 A(1,13,14) 109.4712 estimate D2E/DX2 ! ! A22 A(5,13,9) 109.4712 estimate D2E/DX2 ! ! A23 A(5,13,14) 109.4713 estimate D2E/DX2 ! ! A24 A(9,13,14) 109.4712 estimate D2E/DX2 ! ! A25 A(13,14,15) 109.4712 estimate D2E/DX2 ! ! A26 A(13,14,16) 109.4712 estimate D2E/DX2 ! ! A27 A(13,14,17) 109.4712 estimate D2E/DX2 ! ! A28 A(15,14,16) 109.4712 estimate D2E/DX2 ! ! A29 A(15,14,17) 109.4713 estimate D2E/DX2 ! ! A30 A(16,14,17) 109.4712 estimate D2E/DX2 ! ! A31 L(14,17,18,7,-1) 180.0 estimate D2E/DX2 ! ! A32 L(14,17,18,7,-2) 180.0 estimate D2E/DX2 ! ! D1 D(2,1,13,5) 59.9989 estimate D2E/DX2 ! ! D2 D(2,1,13,9) 179.9989 estimate D2E/DX2 ! ! D3 D(2,1,13,14) -60.0011 estimate D2E/DX2 ! ! D4 D(3,1,13,5) 179.9989 estimate D2E/DX2 ! ! D5 D(3,1,13,9) -60.0011 estimate D2E/DX2 ! ! D6 D(3,1,13,14) 59.9989 estimate D2E/DX2 ! ! D7 D(4,1,13,5) -60.0011 estimate D2E/DX2 ! ! D8 D(4,1,13,9) 59.9989 estimate D2E/DX2 ! ! D9 D(4,1,13,14) 179.9989 estimate D2E/DX2 ! ! D10 D(6,5,13,1) 59.9998 estimate D2E/DX2 ! ! D11 D(6,5,13,9) -60.0002 estimate D2E/DX2 ! ! D12 D(6,5,13,14) 179.9998 estimate D2E/DX2 ! ! D13 D(7,5,13,1) 179.9998 estimate D2E/DX2 ! ! D14 D(7,5,13,9) 59.9998 estimate D2E/DX2 ! ! D15 D(7,5,13,14) -60.0002 estimate D2E/DX2 ! ! D16 D(8,5,13,1) -60.0002 estimate D2E/DX2 ! ! D17 D(8,5,13,9) 179.9998 estimate D2E/DX2 ! ! D18 D(8,5,13,14) 59.9998 estimate D2E/DX2 ! ! D19 D(10,9,13,1) 59.9999 estimate D2E/DX2 ! ! D20 D(10,9,13,5) 179.9998 estimate D2E/DX2 ! ! D21 D(10,9,13,14) -60.0001 estimate D2E/DX2 ! ! D22 D(11,9,13,1) 179.9999 estimate D2E/DX2 ! ! D23 D(11,9,13,5) -60.0001 estimate D2E/DX2 ! ! D24 D(11,9,13,14) 59.9999 estimate D2E/DX2 ! ! D25 D(12,9,13,1) -60.0001 estimate D2E/DX2 ! ! D26 D(12,9,13,5) 59.9999 estimate D2E/DX2 ! ! D27 D(12,9,13,14) 179.9999 estimate D2E/DX2 ! ! D28 D(1,13,14,15) 59.8889 estimate D2E/DX2 ! ! D29 D(1,13,14,16) -60.1111 estimate D2E/DX2 ! ! D30 D(1,13,14,17) 179.8889 estimate D2E/DX2 ! ! D31 D(5,13,14,15) -60.1111 estimate D2E/DX2 ! ! D32 D(5,13,14,16) 179.8889 estimate D2E/DX2 ! ! D33 D(5,13,14,17) 59.8889 estimate D2E/DX2 ! ! D34 D(9,13,14,15) 179.8889 estimate D2E/DX2 ! ! D35 D(9,13,14,16) 59.8889 estimate D2E/DX2 ! ! D36 D(9,13,14,17) -60.1111 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 -1.968051 0.819691 0.000000 2 1 0 -2.324705 1.828501 0.000020 3 1 0 -2.324724 0.315309 -0.873661 4 1 0 -2.324724 0.315276 0.873642 5 6 0 0.085291 1.545628 1.257405 6 1 0 -0.271385 1.041232 2.131056 7 1 0 1.155291 1.545612 1.257406 8 1 0 -0.271360 2.554440 1.257404 9 6 0 0.085265 -0.632260 0.000000 10 1 0 -0.271410 -1.136659 -0.873650 11 1 0 1.155265 -0.632273 -0.000002 12 1 0 -0.271406 -1.136658 0.873653 13 7 0 -0.428051 0.819672 0.000000 14 6 0 0.061957 1.512630 -1.200250 15 1 0 -0.296293 2.520874 -1.201229 16 1 0 -0.293117 1.007104 -2.073900 17 6 0 1.601955 1.515050 -1.198843 18 7 0 2.761953 1.516872 -1.197783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 H 1.070000 1.747303 1.747303 0.000000 5 C 2.514809 2.732968 3.444314 2.732987 0.000000 6 H 2.732976 3.062227 3.710996 2.514817 1.070000 7 H 3.444314 3.710987 4.262112 3.710998 1.070000 8 H 2.732979 2.514801 3.710989 3.062259 1.070000 9 C 2.514810 3.444314 2.732986 2.732969 2.514809 10 H 2.732976 3.710996 2.514817 3.062228 3.444314 11 H 3.444314 4.262112 3.710998 3.710987 2.732978 12 H 2.732979 3.710989 3.062258 2.514802 2.732976 13 N 1.540000 2.148263 2.148263 2.148263 1.540000 14 C 2.457987 2.690089 2.690072 3.380966 2.457987 15 H 2.670533 2.456996 3.014357 3.644761 2.672376 16 H 2.672375 3.017149 2.458979 3.646101 3.395703 17 C 3.829581 4.117545 4.118729 4.599289 2.886929 18 N 4.928862 5.235068 5.236706 5.622181 3.632257 6 7 8 9 10 6 H 0.000000 7 H 1.747303 0.000000 8 H 1.747303 1.747303 0.000000 9 C 2.732979 2.732975 3.444314 0.000000 10 H 3.710993 3.710992 4.262112 1.070000 0.000000 11 H 3.062247 2.514808 3.710992 1.070000 1.747303 12 H 2.514809 3.062239 3.710993 1.070000 1.747303 13 N 2.148263 2.148263 2.148263 1.540000 2.148263 14 C 3.380967 2.690082 2.690080 2.457987 2.690081 15 H 3.646105 3.017138 2.458988 3.395702 3.672258 16 H 4.205151 3.672259 3.673188 2.670533 2.456988 17 C 3.849952 2.496718 3.259262 2.889379 3.262945 18 N 4.528636 2.934304 4.038004 3.635672 4.043215 11 12 13 14 15 11 H 0.000000 12 H 1.747303 0.000000 13 N 2.148263 2.148263 0.000000 14 C 2.690079 3.380966 1.470000 0.000000 15 H 3.673187 4.205151 2.086720 1.070000 0.000000 16 H 3.014369 3.644757 2.086720 1.070000 1.747303 17 C 2.499549 3.851788 2.457987 1.540000 2.148263 18 N 2.938528 4.531372 3.478059 2.700000 3.218836 16 17 18 16 H 0.000000 17 C 2.148263 0.000000 18 N 3.218835 1.160000 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.052224 -0.002804 -0.657860 2 1 0 2.155275 -0.877432 -1.265566 3 1 0 2.157655 0.869868 -1.267964 4 1 0 2.809105 -0.002797 0.098467 5 6 0 0.511068 -1.256009 0.884406 6 1 0 1.267952 -1.256022 1.640731 7 1 0 -0.454295 -1.254059 1.345893 8 1 0 0.614109 -2.130627 0.276685 9 6 0 0.514514 1.258796 0.880998 10 1 0 0.619955 2.131477 0.270908 11 1 0 -0.450851 1.260745 1.342480 12 1 0 1.271394 1.258782 1.637326 13 7 0 0.662821 0.000000 0.006333 14 6 0 -0.377007 0.000017 -1.032733 15 1 0 -0.272764 -0.873624 -1.641654 16 1 0 -0.272765 0.873678 -1.641625 17 6 0 -1.766412 0.000006 -0.368538 18 7 0 -2.812976 -0.000003 0.131764 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4728258 1.7401872 1.7395188 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 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 315.3418869735 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.24D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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. Keep R1 ints in memory in canonical form, NReq=85137727. 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) = -306.384554171 A.U. after 13 cycles NFock= 13 Conv=0.67D-08 -V/T= 2.0094 ********************************************************************** 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 -- -14.66971 -14.51213 -10.47044 -10.42753 -10.42068 Alpha occ. eigenvalues -- -10.42065 -10.40370 -1.21360 -1.07363 -0.96746 Alpha occ. eigenvalues -- -0.94159 -0.93877 -0.84015 -0.73974 -0.72673 Alpha occ. eigenvalues -- -0.72353 -0.66244 -0.65241 -0.62109 -0.60792 Alpha occ. eigenvalues -- -0.60520 -0.59901 -0.59565 -0.59451 -0.52205 Alpha occ. eigenvalues -- -0.50648 -0.50015 Alpha virt. eigenvalues -- -0.17161 -0.13469 -0.11767 -0.08847 -0.08465 Alpha virt. eigenvalues -- -0.08418 -0.05632 -0.03754 -0.03666 -0.03481 Alpha virt. eigenvalues -- -0.02808 -0.01856 -0.01809 0.00648 0.01985 Alpha virt. eigenvalues -- 0.02984 0.02985 0.03730 0.18059 0.27090 Alpha virt. eigenvalues -- 0.27148 0.28090 0.29752 0.34764 0.35691 Alpha virt. eigenvalues -- 0.39350 0.42563 0.44906 0.47408 0.48860 Alpha virt. eigenvalues -- 0.52469 0.52682 0.55744 0.58177 0.59400 Alpha virt. eigenvalues -- 0.61437 0.62180 0.64103 0.64130 0.67530 Alpha virt. eigenvalues -- 0.68496 0.68726 0.69630 0.71984 0.73742 Alpha virt. eigenvalues -- 0.74111 0.75831 0.78026 0.79221 0.79975 Alpha virt. eigenvalues -- 0.81533 0.82451 0.99669 1.03067 1.10862 Alpha virt. eigenvalues -- 1.23380 1.23980 1.25940 1.26608 1.27578 Alpha virt. eigenvalues -- 1.30893 1.35291 1.38355 1.44202 1.50625 Alpha virt. eigenvalues -- 1.54533 1.58285 1.58702 1.60940 1.62051 Alpha virt. eigenvalues -- 1.63310 1.65546 1.67259 1.69024 1.75515 Alpha virt. eigenvalues -- 1.78036 1.82761 1.83847 1.84025 1.84629 Alpha virt. eigenvalues -- 1.88246 1.88806 1.89161 1.91537 1.93039 Alpha virt. eigenvalues -- 1.93148 1.95114 1.96029 1.97248 2.08345 Alpha virt. eigenvalues -- 2.11777 2.12804 2.18603 2.21170 2.22165 Alpha virt. eigenvalues -- 2.31238 2.38992 2.41198 2.44820 2.46111 Alpha virt. eigenvalues -- 2.46827 2.49705 2.50455 2.52277 2.53931 Alpha virt. eigenvalues -- 2.60999 2.68958 2.69600 2.70430 2.72449 Alpha virt. eigenvalues -- 2.72727 2.76552 2.76621 2.81143 2.95407 Alpha virt. eigenvalues -- 3.02941 3.07770 3.08210 3.17717 3.23567 Alpha virt. eigenvalues -- 3.24129 3.25423 3.25528 3.27191 3.33221 Alpha virt. eigenvalues -- 3.35446 3.89433 3.95977 4.04934 4.29216 Alpha virt. eigenvalues -- 4.32677 4.33407 4.52550 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.908738 0.391693 0.391683 0.394033 -0.039271 -0.002286 2 H 0.391693 0.490676 -0.024445 -0.023008 -0.002446 -0.000344 3 H 0.391683 -0.024445 0.490698 -0.023014 0.003334 0.000028 4 H 0.394033 -0.023008 -0.023014 0.480526 -0.002509 0.002368 5 C -0.039271 -0.002446 0.003334 -0.002509 4.944245 0.391134 6 H -0.002286 -0.000344 0.000028 0.002368 0.391134 0.486398 7 H 0.003089 0.000017 -0.000152 -0.000002 0.389634 -0.020938 8 H -0.002228 0.002653 0.000001 -0.000313 0.390678 -0.023588 9 C -0.039265 0.003334 -0.002446 -0.002504 -0.040174 -0.002682 10 H -0.002229 0.000001 0.002653 -0.000314 0.003277 0.000029 11 H 0.003090 -0.000152 0.000016 -0.000001 -0.002471 -0.000274 12 H -0.002288 0.000028 -0.000343 0.002368 -0.002679 0.002614 13 N 0.237201 -0.027038 -0.027043 -0.024884 0.234011 -0.025673 14 C -0.044407 -0.002414 -0.002394 0.003390 -0.044972 0.003844 15 H -0.002351 0.003185 -0.000445 -0.000022 -0.003327 -0.000032 16 H -0.002350 -0.000440 0.003171 -0.000023 0.003967 -0.000158 17 C 0.004026 0.000059 0.000061 -0.000187 -0.008569 0.000268 18 N -0.000045 0.000001 0.000001 0.000000 -0.002228 0.000038 7 8 9 10 11 12 1 C 0.003089 -0.002228 -0.039265 -0.002229 0.003090 -0.002288 2 H 0.000017 0.002653 0.003334 0.000001 -0.000152 0.000028 3 H -0.000152 0.000001 -0.002446 0.002653 0.000016 -0.000343 4 H -0.000002 -0.000313 -0.002504 -0.000314 -0.000001 0.002368 5 C 0.389634 0.390678 -0.040174 0.003277 -0.002471 -0.002679 6 H -0.020938 -0.023588 -0.002682 0.000029 -0.000274 0.002614 7 H 0.462040 -0.022742 -0.002462 0.000031 0.002185 -0.000274 8 H -0.022742 0.492664 0.003277 -0.000166 0.000031 0.000028 9 C -0.002462 0.003277 4.944076 0.390669 0.389664 0.391167 10 H 0.000031 -0.000166 0.390669 0.492691 -0.022748 -0.023587 11 H 0.002185 0.000031 0.389664 -0.022748 0.462129 -0.020947 12 H -0.000274 0.000028 0.391167 -0.023587 -0.020947 0.486336 13 N -0.026403 -0.028222 0.234003 -0.028207 -0.026406 -0.025670 14 C -0.006187 -0.000845 -0.044945 -0.000878 -0.006151 0.003842 15 H -0.000324 0.003149 0.003968 0.000005 0.000111 -0.000158 16 H 0.000112 0.000004 -0.003333 0.003162 -0.000330 -0.000031 17 C 0.011507 -0.001194 -0.008527 -0.001179 0.011453 0.000263 18 N 0.002717 -0.000012 -0.002196 -0.000011 0.002689 0.000038 13 14 15 16 17 18 1 C 0.237201 -0.044407 -0.002351 -0.002350 0.004026 -0.000045 2 H -0.027038 -0.002414 0.003185 -0.000440 0.000059 0.000001 3 H -0.027043 -0.002394 -0.000445 0.003171 0.000061 0.000001 4 H -0.024884 0.003390 -0.000022 -0.000023 -0.000187 0.000000 5 C 0.234011 -0.044972 -0.003327 0.003967 -0.008569 -0.002228 6 H -0.025673 0.003844 -0.000032 -0.000158 0.000268 0.000038 7 H -0.026403 -0.006187 -0.000324 0.000112 0.011507 0.002717 8 H -0.028222 -0.000845 0.003149 0.000004 -0.001194 -0.000012 9 C 0.234003 -0.044945 0.003968 -0.003333 -0.008527 -0.002196 10 H -0.028207 -0.000878 0.000005 0.003162 -0.001179 -0.000011 11 H -0.026406 -0.006151 0.000111 -0.000330 0.011453 0.002689 12 H -0.025670 0.003842 -0.000158 -0.000031 0.000263 0.000038 13 N 6.834700 0.226499 -0.032375 -0.032370 -0.039389 -0.000580 14 C 0.226499 5.005237 0.391708 0.391676 0.265399 -0.064212 15 H -0.032375 0.391708 0.468409 -0.021769 -0.027411 -0.000181 16 H -0.032370 0.391676 -0.021769 0.468396 -0.027376 -0.000177 17 C -0.039389 0.265399 -0.027411 -0.027376 4.708083 0.777120 18 N -0.000580 -0.064212 -0.000181 -0.000177 0.777120 6.681733 Mulliken charges: 1 1 C -0.196832 2 H 0.188641 3 H 0.188635 4 H 0.194097 5 C -0.211635 6 H 0.189254 7 H 0.208153 8 H 0.186824 9 C -0.211625 10 H 0.186801 11 H 0.208110 12 H 0.189291 13 N -0.422154 14 C -0.074188 15 H 0.217861 16 H 0.217868 17 C 0.335595 18 N -0.394696 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.374541 5 C 0.372596 9 C 0.372577 13 N -0.422154 14 C 0.361541 17 C 0.335595 18 N -0.394696 Electronic spatial extent (au): = 804.4176 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.9050 Y= 0.0000 Z= -0.8536 Tot= 5.9664 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.7700 YY= -34.1986 ZZ= -33.5767 XY= 0.0000 XZ= 1.2916 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5882 YY= 1.9832 ZZ= 2.6051 XY= 0.0000 XZ= 1.2916 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 50.0453 YYY= 0.0153 ZZZ= -0.7546 XYY= 5.8833 XXY= -0.0083 XXZ= -5.1653 XZZ= 5.7990 YZZ= -0.0070 YYZ= 1.9939 XYZ= 0.0082 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -670.3320 YYYY= -178.6217 ZZZZ= -183.3025 XXXY= -0.0373 XXXZ= 4.9198 YYYX= 0.0231 YYYZ= 0.0159 ZZZX= 3.2511 ZZZY= -0.0211 XXYY= -135.4528 XXZZ= -126.6826 YYZZ= -55.0575 XXYZ= 0.0170 YYXZ= -0.2985 ZZXY= 0.0032 N-N= 3.153418869735D+02 E-N=-1.329053616670D+03 KE= 3.035419871372D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.019776907 0.000420733 -0.000741768 2 1 -0.001918722 0.014957634 0.000304622 3 1 -0.001920397 -0.007740718 -0.012805089 4 1 -0.001043200 -0.007145622 0.012371817 5 6 -0.007068975 -0.010105466 -0.011852832 6 1 -0.006708708 -0.009016266 0.009304108 7 1 0.013805573 -0.001732999 -0.002538832 8 1 -0.006717890 0.013251125 -0.002947310 9 6 -0.007050782 0.015344918 0.002810830 10 1 -0.006721174 -0.004072811 -0.012945730 11 1 0.013822336 0.003073516 0.000226976 12 1 -0.006699058 -0.003550831 0.012461804 13 7 -0.009244792 -0.015922017 0.027581609 14 6 0.052990956 0.001501790 -0.002403946 15 1 -0.004416232 0.015252399 -0.000294767 16 1 -0.004384120 -0.007388957 -0.013354737 17 6 -0.034928056 0.003178284 -0.005692937 18 7 -0.001573664 -0.000304712 0.000516182 ------------------------------------------------------------------- Cartesian Forces: Max 0.052990956 RMS 0.012625900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036502420 RMS 0.007914924 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 -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00766 0.04734 Eigenvalues --- 0.04867 0.04867 0.04897 0.04897 0.05715 Eigenvalues --- 0.05715 0.05715 0.05715 0.05715 0.05715 Eigenvalues --- 0.06065 0.06318 0.14443 0.14443 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 --- 0.22465 0.28519 0.28519 0.28519 0.28519 Eigenvalues --- 0.35740 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 1.27794 RFO step: Lambda=-1.67406559D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05900732 RMS(Int)= 0.00095908 Iteration 2 RMS(Cart)= 0.00176405 RMS(Int)= 0.00016789 Iteration 3 RMS(Cart)= 0.00000163 RMS(Int)= 0.00016788 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016788 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01474 0.00000 0.03789 0.03789 2.05990 R2 2.02201 0.01474 0.00000 0.03790 0.03790 2.05991 R3 2.02201 0.01382 0.00000 0.03552 0.03552 2.05753 R4 2.91018 -0.01489 0.00000 -0.04933 -0.04933 2.86085 R5 2.02201 0.01408 0.00000 0.03620 0.03620 2.05821 R6 2.02201 0.01381 0.00000 0.03549 0.03549 2.05749 R7 2.02201 0.01473 0.00000 0.03787 0.03787 2.05988 R8 2.91018 -0.01237 0.00000 -0.04099 -0.04099 2.86919 R9 2.02201 0.01473 0.00000 0.03786 0.03786 2.05987 R10 2.02201 0.01382 0.00000 0.03553 0.03553 2.05754 R11 2.02201 0.01408 0.00000 0.03620 0.03620 2.05820 R12 2.91018 -0.01239 0.00000 -0.04105 -0.04105 2.86913 R13 2.77790 0.02567 0.00000 0.06860 0.06860 2.84650 R14 2.02201 0.01585 0.00000 0.04074 0.04074 2.06275 R15 2.02201 0.01585 0.00000 0.04074 0.04074 2.06275 R16 2.91018 -0.03650 0.00000 -0.12090 -0.12090 2.78928 R17 2.19208 -0.00157 0.00000 -0.00122 -0.00122 2.19087 A1 1.91063 0.00337 0.00000 0.02123 0.02112 1.93175 A2 1.91063 0.00344 0.00000 0.01837 0.01810 1.92873 A3 1.91063 -0.00302 0.00000 -0.01654 -0.01672 1.89391 A4 1.91063 0.00344 0.00000 0.01836 0.01810 1.92873 A5 1.91063 -0.00302 0.00000 -0.01654 -0.01672 1.89391 A6 1.91063 -0.00420 0.00000 -0.02487 -0.02513 1.88551 A7 1.91063 0.00348 0.00000 0.01990 0.01969 1.93033 A8 1.91063 0.00358 0.00000 0.01841 0.01808 1.92871 A9 1.91063 -0.00416 0.00000 -0.02434 -0.02459 1.88604 A10 1.91063 0.00343 0.00000 0.02105 0.02092 1.93155 A11 1.91063 -0.00274 0.00000 -0.01459 -0.01476 1.89588 A12 1.91063 -0.00359 0.00000 -0.02043 -0.02066 1.88998 A13 1.91063 0.00343 0.00000 0.02107 0.02093 1.93156 A14 1.91063 0.00358 0.00000 0.01843 0.01810 1.92873 A15 1.91063 -0.00359 0.00000 -0.02043 -0.02065 1.88998 A16 1.91063 0.00348 0.00000 0.01989 0.01969 1.93032 A17 1.91063 -0.00276 0.00000 -0.01469 -0.01485 1.89578 A18 1.91063 -0.00415 0.00000 -0.02427 -0.02452 1.88611 A19 1.91063 -0.00025 0.00000 -0.01333 -0.01327 1.89736 A20 1.91063 -0.00021 0.00000 -0.01320 -0.01314 1.89749 A21 1.91063 -0.00271 0.00000 -0.02213 -0.02185 1.88879 A22 1.91063 -0.00154 0.00000 -0.00462 -0.00533 1.90530 A23 1.91063 0.00238 0.00000 0.02682 0.02656 1.93719 A24 1.91063 0.00233 0.00000 0.02646 0.02620 1.93683 A25 1.91063 -0.00096 0.00000 -0.00346 -0.00355 1.90708 A26 1.91063 -0.00097 0.00000 -0.00357 -0.00366 1.90698 A27 1.91063 0.01134 0.00000 0.04803 0.04789 1.95852 A28 1.91063 -0.00026 0.00000 -0.00585 -0.00587 1.90476 A29 1.91063 -0.00456 0.00000 -0.01745 -0.01759 1.89304 A30 1.91063 -0.00458 0.00000 -0.01770 -0.01784 1.89279 A31 3.14159 -0.00112 0.00000 -0.01720 -0.01720 3.12439 A32 3.14159 -0.00067 0.00000 -0.01017 -0.01017 3.13142 D1 1.04718 0.00088 0.00000 0.00809 0.00822 1.05540 D2 3.14157 -0.00129 0.00000 -0.01382 -0.01387 3.12770 D3 -1.04722 -0.00023 0.00000 -0.00305 -0.00301 -1.05022 D4 3.14157 0.00130 0.00000 0.01383 0.01388 -3.12773 D5 -1.04722 -0.00086 0.00000 -0.00808 -0.00821 -1.05543 D6 1.04718 0.00020 0.00000 0.00270 0.00265 1.04983 D7 -1.04722 0.00109 0.00000 0.01096 0.01105 -1.03617 D8 1.04718 -0.00108 0.00000 -0.01095 -0.01104 1.03613 D9 3.14157 -0.00001 0.00000 -0.00018 -0.00018 3.14140 D10 1.04719 0.00002 0.00000 -0.00809 -0.00798 1.03921 D11 -1.04720 0.00137 0.00000 0.01907 0.01903 -1.02817 D12 3.14159 -0.00199 0.00000 -0.02693 -0.02689 3.11470 D13 3.14159 0.00006 0.00000 -0.00756 -0.00747 3.13412 D14 1.04719 0.00141 0.00000 0.01960 0.01954 1.06674 D15 -1.04720 -0.00195 0.00000 -0.02640 -0.02638 -1.07358 D16 -1.04720 0.00038 0.00000 -0.00322 -0.00321 -1.05041 D17 3.14159 0.00173 0.00000 0.02394 0.02381 -3.11779 D18 1.04719 -0.00163 0.00000 -0.02207 -0.02211 1.02508 D19 1.04719 -0.00038 0.00000 0.00306 0.00304 1.05023 D20 3.14159 -0.00175 0.00000 -0.02419 -0.02405 3.11754 D21 -1.04720 0.00164 0.00000 0.02204 0.02208 -1.02512 D22 3.14159 -0.00006 0.00000 0.00735 0.00726 -3.13433 D23 -1.04720 -0.00143 0.00000 -0.01989 -0.01983 -1.06703 D24 1.04720 0.00196 0.00000 0.02634 0.02631 1.07350 D25 -1.04720 -0.00002 0.00000 0.00786 0.00775 -1.03945 D26 1.04719 -0.00139 0.00000 -0.01939 -0.01934 1.02785 D27 3.14159 0.00200 0.00000 0.02684 0.02679 -3.11480 D28 1.04526 -0.00074 0.00000 -0.00520 -0.00523 1.04003 D29 -1.04914 0.00076 0.00000 0.00627 0.00629 -1.04284 D30 3.13965 0.00002 0.00000 0.00072 0.00072 3.14038 D31 -1.04914 -0.00024 0.00000 0.00826 0.00852 -1.04062 D32 3.13965 0.00126 0.00000 0.01972 0.02005 -3.12348 D33 1.04526 0.00052 0.00000 0.01418 0.01448 1.05973 D34 3.13965 -0.00124 0.00000 -0.01872 -0.01904 3.12061 D35 1.04526 0.00026 0.00000 -0.00725 -0.00752 1.03774 D36 -1.04914 -0.00047 0.00000 -0.01279 -0.01309 -1.06222 Item Value Threshold Converged? Maximum Force 0.036502 0.000450 NO RMS Force 0.007915 0.000300 NO Maximum Displacement 0.209825 0.001800 NO RMS Displacement 0.058402 0.001200 NO Predicted change in Energy=-8.895082D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.920181 0.822975 -0.005814 2 1 0 -2.256939 1.859701 -0.008176 3 1 0 -2.256648 0.306857 -0.905054 4 1 0 -2.276166 0.308298 0.885172 5 6 0 0.066780 1.509982 1.279444 6 1 0 -0.340638 0.974987 2.136213 7 1 0 1.155240 1.492627 1.299227 8 1 0 -0.301375 2.535774 1.259471 9 6 0 0.067364 -0.632949 0.041739 10 1 0 -0.300583 -1.128484 -0.856726 11 1 0 1.155853 -0.640857 0.066618 12 1 0 -0.339771 -1.107866 0.933340 13 7 0 -0.406541 0.809285 0.018389 14 6 0 0.090616 1.520264 -1.212989 15 1 0 -0.283011 2.545890 -1.212274 16 1 0 -0.280414 1.004915 -2.100825 17 6 0 1.564692 1.559799 -1.277672 18 7 0 2.723474 1.578844 -1.308817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090052 0.000000 3 H 1.090055 1.793242 0.000000 4 H 1.088795 1.790334 1.790333 0.000000 5 C 2.464118 2.679540 3.408498 2.662497 0.000000 6 H 2.665772 3.008875 3.656062 2.399134 1.089156 7 H 3.407313 3.672467 4.231535 3.653578 1.088779 8 H 2.674913 2.426568 3.671012 3.000258 1.090039 9 C 2.464206 3.408545 2.679680 2.662604 2.474685 10 H 2.674947 3.671051 2.426670 3.000247 3.414628 11 H 3.407350 4.231493 3.672529 3.653722 2.698729 12 H 2.666055 3.656287 3.009244 2.399472 2.671741 13 N 1.513895 2.127922 2.127927 2.120802 1.518311 14 C 2.446791 2.660414 2.660230 3.387152 2.492568 15 H 2.665390 2.411865 3.000482 3.657699 2.721051 16 H 2.666648 3.002748 2.413018 3.658481 3.435384 17 C 3.782178 4.038121 4.038730 4.582176 2.963961 18 N 4.881873 5.155100 5.155830 5.605736 3.709698 6 7 8 9 10 6 H 0.000000 7 H 1.790572 0.000000 8 H 1.790607 1.792056 0.000000 9 C 2.671843 2.698671 3.414622 0.000000 10 H 3.658398 3.692937 4.231439 1.090037 0.000000 11 H 3.022195 2.463957 3.692885 1.088801 1.792079 12 H 2.405240 3.021837 3.658407 1.089154 1.790613 13 N 2.125318 2.132291 2.128875 1.518278 2.128850 14 C 3.420593 2.728630 2.701476 2.492230 2.701079 15 H 3.699110 3.079865 2.471834 3.435160 3.691577 16 H 4.237572 3.722811 3.692636 2.719215 2.469733 17 C 3.953086 2.610090 3.297245 2.964958 3.298986 18 N 4.649909 3.044452 4.081854 3.710923 4.083984 11 12 13 14 15 11 H 0.000000 12 H 1.790585 0.000000 13 N 2.132209 2.125337 0.000000 14 C 2.728107 3.420384 1.506303 0.000000 15 H 3.723070 4.237547 2.132038 1.091561 0.000000 16 H 3.077213 3.697773 2.131959 1.091559 1.778801 17 C 2.610968 3.953730 2.475642 1.476024 2.095390 18 N 3.045707 4.650714 3.485784 2.635252 3.159660 16 17 18 16 H 0.000000 17 C 2.095207 0.000000 18 N 3.159115 1.159357 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.969086 0.750530 -0.002400 2 1 0 2.010101 1.367034 -0.900427 3 1 0 2.011086 1.371059 0.892810 4 1 0 2.779908 0.023865 -0.001212 5 6 0 0.604789 -0.889700 -1.235372 6 1 0 1.451144 -1.574291 -1.199598 7 1 0 -0.334211 -1.440759 -1.228309 8 1 0 0.668515 -0.249357 -2.115193 9 6 0 0.605984 -0.884226 1.239307 10 1 0 0.670819 -0.240041 2.116234 11 1 0 -0.333200 -1.435052 1.235642 12 1 0 1.452100 -1.569217 1.205636 13 7 0 0.659357 -0.008734 0.000019 14 6 0 -0.465671 0.992894 -0.001332 15 1 0 -0.388430 1.620135 -0.891336 16 1 0 -0.388853 1.621893 0.887465 17 6 0 -1.791114 0.343395 -0.000791 18 7 0 -2.821847 -0.187355 0.000240 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4853081 1.7446608 1.7281857 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 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 315.6695047989 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.13D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mom12\Desktop\3rd Year Lab\Monday 20.10.14\MOM_NCH33CH2CN_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.707206 -0.706669 -0.015343 -0.015561 Ang= -89.98 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Keep R1 ints in memory in canonical form, NReq=85137727. 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) = -306.393121621 A.U. after 12 cycles NFock= 12 Conv=0.27D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002307889 0.001019480 -0.001789700 2 1 -0.001340619 -0.000307165 0.000068206 3 1 -0.001341816 0.000096057 0.000298924 4 1 -0.001235697 0.000097977 -0.000173840 5 6 0.000404858 0.000197473 -0.004069941 6 1 0.000174478 0.000312687 0.000301295 7 1 0.000620955 0.000583949 0.000696006 8 1 0.000516398 0.000412478 0.001029098 9 6 0.000419119 0.003419568 -0.002182042 10 1 0.000514437 -0.001099465 0.000159452 11 1 0.000610853 -0.000901386 -0.000157445 12 1 0.000175997 -0.000419740 -0.000118655 13 7 -0.004637797 -0.004959467 0.008583755 14 6 0.016632705 0.003874779 -0.006634458 15 1 -0.003305291 0.000233731 0.001093733 16 1 -0.003323122 -0.001059236 0.000338007 17 6 -0.007657353 -0.001604080 0.002704194 18 7 0.000464004 0.000102359 -0.000146587 ------------------------------------------------------------------- Cartesian Forces: Max 0.016632705 RMS 0.003341300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007334564 RMS 0.001406919 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.57D-03 DEPred=-8.90D-03 R= 9.63D-01 TightC=F SS= 1.41D+00 RLast= 2.49D-01 DXNew= 5.0454D-01 7.4786D-01 Trust test= 9.63D-01 RLast= 2.49D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00766 0.04700 Eigenvalues --- 0.04867 0.04872 0.05005 0.05094 0.05776 Eigenvalues --- 0.05892 0.05897 0.05898 0.05952 0.05957 Eigenvalues --- 0.05958 0.06285 0.14295 0.14596 0.15756 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16936 Eigenvalues --- 0.22897 0.26060 0.28519 0.28519 0.29211 Eigenvalues --- 0.35014 0.37094 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.38099 1.27804 RFO step: Lambda=-1.10661910D-03 EMin= 2.29999990D-03 Quartic linear search produced a step of 0.01976. Iteration 1 RMS(Cart)= 0.01573759 RMS(Int)= 0.00016132 Iteration 2 RMS(Cart)= 0.00017029 RMS(Int)= 0.00009534 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00009534 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05990 0.00012 0.00075 0.00235 0.00310 2.06300 R2 2.05991 0.00012 0.00075 0.00235 0.00310 2.06301 R3 2.05753 0.00021 0.00070 0.00248 0.00318 2.06070 R4 2.86085 0.00164 -0.00097 0.00325 0.00227 2.86312 R5 2.05821 0.00002 0.00072 0.00198 0.00269 2.06090 R6 2.05749 0.00062 0.00070 0.00359 0.00429 2.06179 R7 2.05988 0.00019 0.00075 0.00255 0.00330 2.06317 R8 2.86919 -0.00047 -0.00081 -0.00383 -0.00464 2.86455 R9 2.05987 0.00019 0.00075 0.00255 0.00330 2.06317 R10 2.05754 0.00061 0.00070 0.00357 0.00427 2.06180 R11 2.05820 0.00002 0.00072 0.00198 0.00270 2.06090 R12 2.86913 -0.00045 -0.00081 -0.00376 -0.00457 2.86456 R13 2.84650 0.00382 0.00136 0.01451 0.01587 2.86237 R14 2.06275 0.00135 0.00080 0.00586 0.00666 2.06941 R15 2.06275 0.00135 0.00080 0.00587 0.00667 2.06942 R16 2.78928 -0.00733 -0.00239 -0.03252 -0.03491 2.75438 R17 2.19087 0.00047 -0.00002 0.00031 0.00029 2.19115 A1 1.93175 -0.00137 0.00042 -0.00677 -0.00641 1.92534 A2 1.92873 -0.00136 0.00036 -0.00809 -0.00776 1.92098 A3 1.89391 0.00151 -0.00033 0.00890 0.00853 1.90244 A4 1.92873 -0.00136 0.00036 -0.00809 -0.00777 1.92096 A5 1.89391 0.00151 -0.00033 0.00891 0.00854 1.90245 A6 1.88551 0.00124 -0.00050 0.00614 0.00562 1.89113 A7 1.93033 -0.00064 0.00039 -0.00346 -0.00308 1.92725 A8 1.92871 -0.00085 0.00036 -0.00447 -0.00412 1.92459 A9 1.88604 0.00025 -0.00049 0.00008 -0.00041 1.88563 A10 1.93155 -0.00115 0.00041 -0.00574 -0.00536 1.92619 A11 1.89588 0.00097 -0.00029 0.00540 0.00509 1.90097 A12 1.88998 0.00153 -0.00041 0.00880 0.00837 1.89835 A13 1.93156 -0.00115 0.00041 -0.00574 -0.00536 1.92620 A14 1.92873 -0.00085 0.00036 -0.00450 -0.00415 1.92458 A15 1.88998 0.00153 -0.00041 0.00880 0.00838 1.89836 A16 1.93032 -0.00064 0.00039 -0.00350 -0.00311 1.92721 A17 1.89578 0.00098 -0.00029 0.00547 0.00516 1.90094 A18 1.88611 0.00025 -0.00048 0.00008 -0.00041 1.88570 A19 1.89736 0.00064 -0.00026 0.01493 0.01451 1.91188 A20 1.89749 0.00062 -0.00026 0.01485 0.01444 1.91193 A21 1.88879 0.00007 -0.00043 -0.00327 -0.00355 1.88524 A22 1.90530 0.00063 -0.00011 0.00700 0.00650 1.91180 A23 1.93719 -0.00096 0.00052 -0.01627 -0.01573 1.92146 A24 1.93683 -0.00093 0.00052 -0.01603 -0.01550 1.92133 A25 1.90708 -0.00252 -0.00007 -0.01954 -0.01984 1.88724 A26 1.90698 -0.00252 -0.00007 -0.01949 -0.01980 1.88718 A27 1.95852 -0.00321 0.00095 -0.00808 -0.00715 1.95137 A28 1.90476 0.00125 -0.00012 -0.00330 -0.00392 1.90084 A29 1.89304 0.00359 -0.00035 0.02548 0.02512 1.91816 A30 1.89279 0.00359 -0.00035 0.02555 0.02519 1.91798 A31 3.12439 0.00030 -0.00034 0.00527 0.00493 3.12932 A32 3.13142 0.00020 -0.00020 0.00354 0.00334 3.13476 D1 1.05540 -0.00080 0.00016 -0.01414 -0.01403 1.04137 D2 3.12770 0.00067 -0.00027 0.01130 0.01106 3.13876 D3 -1.05022 -0.00005 -0.00006 -0.00130 -0.00137 -1.05159 D4 -3.12773 -0.00068 0.00027 -0.01191 -0.01167 -3.13940 D5 -1.05543 0.00079 -0.00016 0.01353 0.01342 -1.04201 D6 1.04983 0.00006 0.00005 0.00093 0.00099 1.05082 D7 -1.03617 -0.00074 0.00022 -0.01303 -0.01285 -1.04902 D8 1.03613 0.00073 -0.00022 0.01241 0.01224 1.04837 D9 3.14140 0.00001 0.00000 -0.00019 -0.00019 3.14120 D10 1.03921 0.00056 -0.00016 0.01741 0.01730 1.05651 D11 -1.02817 -0.00091 0.00038 -0.01313 -0.01279 -1.04096 D12 3.11470 0.00046 -0.00053 0.01299 0.01246 3.12716 D13 3.13412 0.00050 -0.00015 0.01639 0.01627 -3.13279 D14 1.06674 -0.00097 0.00039 -0.01415 -0.01381 1.05292 D15 -1.07358 0.00040 -0.00052 0.01197 0.01143 -1.06214 D16 -1.05041 0.00056 -0.00006 0.01773 0.01772 -1.03269 D17 -3.11779 -0.00091 0.00047 -0.01281 -0.01237 -3.13016 D18 1.02508 0.00047 -0.00044 0.01332 0.01288 1.03796 D19 1.05023 -0.00057 0.00006 -0.01800 -0.01799 1.03224 D20 3.11754 0.00091 -0.00048 0.01259 0.01214 3.12968 D21 -1.02512 -0.00048 0.00044 -0.01367 -0.01324 -1.03835 D22 -3.13433 -0.00050 0.00014 -0.01662 -0.01651 3.13235 D23 -1.06703 0.00098 -0.00039 0.01397 0.01363 -1.05340 D24 1.07350 -0.00041 0.00052 -0.01229 -0.01176 1.06175 D25 -1.03945 -0.00056 0.00015 -0.01764 -0.01753 -1.05698 D26 1.02785 0.00092 -0.00038 0.01295 0.01261 1.04046 D27 -3.11480 -0.00047 0.00053 -0.01331 -0.01278 -3.12758 D28 1.04003 -0.00074 -0.00010 -0.01299 -0.01296 1.02707 D29 -1.04284 0.00075 0.00012 0.01433 0.01432 -1.02852 D30 3.14038 0.00001 0.00001 0.00061 0.00062 3.14100 D31 -1.04062 -0.00099 0.00017 -0.01960 -0.01923 -1.05985 D32 -3.12348 0.00050 0.00040 0.00773 0.00804 -3.11544 D33 1.05973 -0.00025 0.00029 -0.00600 -0.00566 1.05408 D34 3.12061 -0.00049 -0.00038 -0.00634 -0.00664 3.11397 D35 1.03774 0.00100 -0.00015 0.02098 0.02064 1.05838 D36 -1.06222 0.00025 -0.00026 0.00726 0.00694 -1.05528 Item Value Threshold Converged? Maximum Force 0.007335 0.000450 NO RMS Force 0.001407 0.000300 NO Maximum Displacement 0.052668 0.001800 NO RMS Displacement 0.015700 0.001200 NO Predicted change in Energy=-5.632367D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.926053 0.826448 -0.012159 2 1 0 -2.267139 1.863480 -0.016154 3 1 0 -2.266646 0.311979 -0.912780 4 1 0 -2.298520 0.313534 0.875156 5 6 0 0.074837 1.514499 1.273481 6 1 0 -0.321753 0.983591 2.139633 7 1 0 1.165741 1.501248 1.285483 8 1 0 -0.292464 2.542544 1.259169 9 6 0 0.075596 -0.630005 0.035055 10 1 0 -0.291566 -1.131784 -0.862383 11 1 0 1.166514 -0.633168 0.052371 12 1 0 -0.320552 -1.114977 0.927935 13 7 0 -0.411559 0.805407 0.025111 14 6 0 0.097418 1.518880 -1.210290 15 1 0 -0.295401 2.541033 -1.199633 16 1 0 -0.293725 0.997506 -2.090289 17 6 0 1.553924 1.547526 -1.257494 18 7 0 2.713101 1.562302 -1.280947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091692 0.000000 3 H 1.091696 1.791952 0.000000 4 H 1.090477 1.788225 1.788220 0.000000 5 C 2.475853 2.696257 3.421744 2.689574 0.000000 6 H 2.688621 3.034163 3.681154 2.440387 1.090581 7 H 3.420295 3.689192 4.245940 3.685124 1.091050 8 H 2.688842 2.446818 3.686486 3.023278 1.091783 9 C 2.475900 3.421768 2.696631 2.689324 2.476408 10 H 2.688699 3.686543 2.447025 3.022557 3.420377 11 H 3.420323 4.245930 3.689364 3.685062 2.700989 12 H 2.688966 3.681265 3.035081 2.440448 2.681395 13 N 1.515099 2.136445 2.136459 2.127237 1.515856 14 C 2.451411 2.671299 2.670940 3.397420 2.483877 15 H 2.647437 2.397385 2.989444 3.644035 2.703172 16 H 2.648090 2.991038 2.397685 3.644295 3.423167 17 C 3.765774 4.030047 4.030157 4.572993 2.931659 18 N 4.865496 5.147154 5.147498 5.596833 3.672577 6 7 8 9 10 6 H 0.000000 7 H 1.791698 0.000000 8 H 1.790644 1.792024 0.000000 9 C 2.681572 2.700783 3.420378 0.000000 10 H 3.672577 3.697287 4.242837 1.091780 0.000000 11 H 3.030761 2.465015 3.697313 1.091060 1.792035 12 H 2.423263 3.030106 3.672596 1.090581 1.790631 13 N 2.123916 2.135558 2.134181 1.515858 2.134186 14 C 3.418219 2.714868 2.701504 2.483760 2.701549 15 H 3.684700 3.064618 2.458804 3.423093 3.688270 16 H 4.230038 3.712093 3.688633 2.702272 2.457974 17 C 3.921309 2.572851 3.276096 2.932196 3.277293 18 N 4.609296 2.997434 4.055426 3.673486 4.057255 11 12 13 14 15 11 H 0.000000 12 H 1.791680 0.000000 13 N 2.135546 2.123970 0.000000 14 C 2.714515 3.418173 1.514700 0.000000 15 H 3.712177 4.230081 2.127413 1.095087 0.000000 16 H 3.063069 3.684153 2.127370 1.095090 1.782062 17 C 2.573181 3.921567 2.461492 1.457553 2.100097 18 N 2.998293 4.609776 3.470184 2.616997 3.164744 16 17 18 16 H 0.000000 17 C 2.099971 0.000000 18 N 3.164654 1.159508 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.976746 0.738889 -0.001254 2 1 0 2.028603 1.359263 -0.898047 3 1 0 2.028999 1.361595 0.893903 4 1 0 2.791060 0.013608 -0.000483 5 6 0 0.580002 -0.889351 -1.237290 6 1 0 1.411136 -1.594942 -1.210386 7 1 0 -0.372094 -1.422137 -1.230619 8 1 0 0.652833 -0.252611 -2.121172 9 6 0 0.580850 -0.886852 1.239117 10 1 0 0.654777 -0.248391 2.121662 11 1 0 -0.371474 -1.419269 1.234394 12 1 0 1.411646 -1.592868 1.212876 13 7 0 0.664052 -0.017654 0.000006 14 6 0 -0.461099 0.996422 -0.000513 15 1 0 -0.354151 1.623641 -0.891790 16 1 0 -0.354242 1.624360 0.890272 17 6 0 -1.769272 0.353659 -0.000170 18 7 0 -2.802689 -0.172181 0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4811302 1.7607678 1.7451606 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 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 316.1492649728 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.09D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mom12\Desktop\3rd Year Lab\Monday 20.10.14\MOM_NCH33CH2CN_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.000569 0.000035 0.004555 Ang= -0.53 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Keep R1 ints in memory in canonical form, NReq=85137727. 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) = -306.393667390 A.U. after 11 cycles NFock= 11 Conv=0.55D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000810614 -0.000054855 0.000082886 2 1 0.000305866 -0.000864269 0.000104029 3 1 0.000306702 0.000341604 0.000802328 4 1 0.000020169 0.000315607 -0.000544461 5 6 -0.000448388 -0.000271975 -0.000191754 6 1 0.000467975 0.000696566 -0.000189511 7 1 -0.001001214 0.000041057 0.000232277 8 1 0.000337272 -0.000857089 0.000213051 9 6 -0.000441634 0.000300459 0.000146361 10 1 0.000336280 0.000244752 0.000846982 11 1 -0.001003832 -0.000222060 0.000080296 12 1 0.000465458 -0.000179719 -0.000697122 13 7 -0.002046746 -0.001770965 0.003056419 14 6 0.000235766 0.002503339 -0.004363497 15 1 -0.000425505 -0.001082584 -0.000193625 16 1 -0.000443969 0.000717362 0.000841225 17 6 0.002336649 0.000208187 -0.000329559 18 7 0.000188538 -0.000065416 0.000103675 ------------------------------------------------------------------- Cartesian Forces: Max 0.004363497 RMS 0.001047664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004924222 RMS 0.000731492 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 Update second derivatives using D2CorX and points 1 2 3 DE= -5.46D-04 DEPred=-5.63D-04 R= 9.69D-01 TightC=F SS= 1.41D+00 RLast= 1.07D-01 DXNew= 8.4853D-01 3.2154D-01 Trust test= 9.69D-01 RLast= 1.07D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00231 0.00766 0.04791 Eigenvalues --- 0.04846 0.04867 0.05051 0.05308 0.05783 Eigenvalues --- 0.05832 0.05835 0.05859 0.05883 0.05914 Eigenvalues --- 0.05926 0.05930 0.14312 0.14570 0.14763 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16204 0.16283 Eigenvalues --- 0.22912 0.26589 0.28519 0.28521 0.29822 Eigenvalues --- 0.35450 0.37224 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37494 0.42498 1.27796 RFO step: Lambda=-1.56401670D-04 EMin= 2.29999998D-03 Quartic linear search produced a step of -0.02458. Iteration 1 RMS(Cart)= 0.00543903 RMS(Int)= 0.00001870 Iteration 2 RMS(Cart)= 0.00001823 RMS(Int)= 0.00000853 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000853 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06300 -0.00092 -0.00008 -0.00164 -0.00171 2.06128 R2 2.06301 -0.00092 -0.00008 -0.00164 -0.00172 2.06129 R3 2.06070 -0.00060 -0.00008 -0.00082 -0.00090 2.05980 R4 2.86312 -0.00146 -0.00006 -0.00492 -0.00498 2.85815 R5 2.06090 -0.00066 -0.00007 -0.00105 -0.00111 2.05979 R6 2.06179 -0.00100 -0.00011 -0.00169 -0.00179 2.05999 R7 2.06317 -0.00092 -0.00008 -0.00163 -0.00171 2.06146 R8 2.86455 -0.00034 0.00011 -0.00214 -0.00202 2.86253 R9 2.06317 -0.00092 -0.00008 -0.00162 -0.00170 2.06146 R10 2.06180 -0.00100 -0.00010 -0.00170 -0.00180 2.06000 R11 2.06090 -0.00066 -0.00007 -0.00105 -0.00111 2.05979 R12 2.86456 -0.00034 0.00011 -0.00214 -0.00203 2.86253 R13 2.86237 0.00492 -0.00039 0.01617 0.01578 2.87815 R14 2.06941 -0.00086 -0.00016 -0.00093 -0.00109 2.06832 R15 2.06942 -0.00086 -0.00016 -0.00092 -0.00109 2.06833 R16 2.75438 0.00253 0.00086 0.00237 0.00323 2.75761 R17 2.19115 0.00019 -0.00001 0.00018 0.00017 2.19132 A1 1.92534 0.00008 0.00016 -0.00019 -0.00003 1.92531 A2 1.92098 -0.00012 0.00019 -0.00184 -0.00165 1.91932 A3 1.90244 -0.00006 -0.00021 0.00082 0.00061 1.90305 A4 1.92096 -0.00012 0.00019 -0.00184 -0.00165 1.91931 A5 1.90245 -0.00007 -0.00021 0.00082 0.00061 1.90306 A6 1.89113 0.00029 -0.00014 0.00234 0.00220 1.89333 A7 1.92725 -0.00042 0.00008 -0.00265 -0.00258 1.92467 A8 1.92459 -0.00041 0.00010 -0.00297 -0.00287 1.92172 A9 1.88563 0.00074 0.00001 0.00426 0.00427 1.88990 A10 1.92619 -0.00017 0.00013 -0.00186 -0.00173 1.92446 A11 1.90097 0.00018 -0.00013 0.00177 0.00164 1.90261 A12 1.89835 0.00011 -0.00021 0.00172 0.00151 1.89986 A13 1.92620 -0.00017 0.00013 -0.00185 -0.00172 1.92447 A14 1.92458 -0.00041 0.00010 -0.00296 -0.00287 1.92171 A15 1.89836 0.00011 -0.00021 0.00171 0.00150 1.89986 A16 1.92721 -0.00042 0.00008 -0.00264 -0.00257 1.92464 A17 1.90094 0.00018 -0.00013 0.00179 0.00166 1.90260 A18 1.88570 0.00073 0.00001 0.00422 0.00423 1.88993 A19 1.91188 -0.00018 -0.00036 -0.00127 -0.00162 1.91026 A20 1.91193 -0.00019 -0.00035 -0.00131 -0.00166 1.91028 A21 1.88524 0.00005 0.00009 -0.00058 -0.00049 1.88474 A22 1.91180 0.00007 -0.00016 0.00150 0.00135 1.91315 A23 1.92146 0.00012 0.00039 0.00075 0.00113 1.92260 A24 1.92133 0.00013 0.00038 0.00084 0.00122 1.92255 A25 1.88724 -0.00044 0.00049 -0.00648 -0.00601 1.88123 A26 1.88718 -0.00044 0.00049 -0.00644 -0.00597 1.88121 A27 1.95137 0.00048 0.00018 0.00273 0.00291 1.95428 A28 1.90084 -0.00022 0.00010 -0.00658 -0.00654 1.89431 A29 1.91816 0.00029 -0.00062 0.00795 0.00734 1.92550 A30 1.91798 0.00030 -0.00062 0.00810 0.00748 1.92547 A31 3.12932 -0.00024 -0.00012 -0.00416 -0.00428 3.12504 A32 3.13476 -0.00014 -0.00008 -0.00243 -0.00251 3.13225 D1 1.04137 0.00006 0.00034 -0.00045 -0.00010 1.04127 D2 3.13876 -0.00008 -0.00027 -0.00019 -0.00047 3.13830 D3 -1.05159 -0.00001 0.00003 -0.00027 -0.00024 -1.05183 D4 -3.13940 0.00008 0.00029 0.00030 0.00059 -3.13881 D5 -1.04201 -0.00006 -0.00033 0.00056 0.00023 -1.04178 D6 1.05082 0.00001 -0.00002 0.00048 0.00045 1.05127 D7 -1.04902 0.00007 0.00032 -0.00007 0.00024 -1.04878 D8 1.04837 -0.00007 -0.00030 0.00018 -0.00012 1.04825 D9 3.14120 0.00000 0.00000 0.00010 0.00011 3.14131 D10 1.05651 -0.00013 -0.00043 -0.00424 -0.00467 1.05184 D11 -1.04096 0.00017 0.00031 -0.00279 -0.00247 -1.04343 D12 3.12716 -0.00011 -0.00031 -0.00527 -0.00558 3.12158 D13 -3.13279 -0.00010 -0.00040 -0.00393 -0.00433 -3.13712 D14 1.05292 0.00020 0.00034 -0.00247 -0.00213 1.05080 D15 -1.06214 -0.00008 -0.00028 -0.00496 -0.00524 -1.06738 D16 -1.03269 -0.00013 -0.00044 -0.00411 -0.00455 -1.03724 D17 -3.13016 0.00017 0.00030 -0.00266 -0.00235 -3.13251 D18 1.03796 -0.00011 -0.00032 -0.00514 -0.00546 1.03250 D19 1.03224 0.00013 0.00044 0.00406 0.00451 1.03675 D20 3.12968 -0.00017 -0.00030 0.00263 0.00233 3.13201 D21 -1.03835 0.00010 0.00033 0.00506 0.00538 -1.03297 D22 3.13235 0.00010 0.00041 0.00389 0.00430 3.13665 D23 -1.05340 -0.00020 -0.00033 0.00246 0.00212 -1.05128 D24 1.06175 0.00008 0.00029 0.00489 0.00518 1.06693 D25 -1.05698 0.00013 0.00043 0.00421 0.00464 -1.05234 D26 1.04046 -0.00017 -0.00031 0.00278 0.00247 1.04292 D27 -3.12758 0.00010 0.00031 0.00520 0.00552 -3.12206 D28 1.02707 -0.00036 0.00032 -0.00691 -0.00657 1.02050 D29 -1.02852 0.00038 -0.00035 0.00789 0.00752 -1.02101 D30 3.14100 0.00000 -0.00002 0.00038 0.00037 3.14137 D31 -1.05985 -0.00025 0.00047 -0.00546 -0.00497 -1.06482 D32 -3.11544 0.00050 -0.00020 0.00934 0.00912 -3.10632 D33 1.05408 0.00012 0.00014 0.00183 0.00197 1.05605 D34 3.11397 -0.00049 0.00016 -0.00835 -0.00817 3.10581 D35 1.05838 0.00025 -0.00051 0.00644 0.00592 1.06430 D36 -1.05528 -0.00012 -0.00017 -0.00106 -0.00123 -1.05651 Item Value Threshold Converged? Maximum Force 0.004924 0.000450 NO RMS Force 0.000731 0.000300 NO Maximum Displacement 0.017218 0.001800 NO RMS Displacement 0.005438 0.001200 NO Predicted change in Energy=-7.854478D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.922503 0.825766 -0.011216 2 1 0 -2.263781 1.861780 -0.015086 3 1 0 -2.263115 0.311534 -0.910863 4 1 0 -2.297552 0.313599 0.874858 5 6 0 0.072599 1.513251 1.275183 6 1 0 -0.326846 0.988100 2.142790 7 1 0 1.162445 1.497752 1.292978 8 1 0 -0.290414 2.541840 1.259517 9 6 0 0.073536 -0.630756 0.037043 10 1 0 -0.289235 -1.131679 -0.861561 11 1 0 1.163393 -0.637698 0.059278 12 1 0 -0.325487 -1.119876 0.925653 13 7 0 -0.410662 0.804522 0.026688 14 6 0 0.101100 1.522032 -1.215472 15 1 0 -0.300205 2.540237 -1.202601 16 1 0 -0.299136 1.001336 -2.091057 17 6 0 1.559148 1.552535 -1.266606 18 7 0 2.718467 1.565768 -1.288261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090784 0.000000 3 H 1.090786 1.790441 0.000000 4 H 1.090002 1.786058 1.786054 0.000000 5 C 2.471415 2.691641 3.417379 2.686454 0.000000 6 H 2.685557 3.028442 3.678543 2.438501 1.089992 7 H 3.416050 3.685454 4.242463 3.680845 1.090102 8 H 2.687636 2.445663 3.684612 3.023512 1.090880 9 C 2.471428 3.417382 2.691909 2.686223 2.475834 10 H 2.687423 3.684583 2.445710 3.022799 3.419394 11 H 3.416058 4.242457 3.685536 3.680798 2.700896 12 H 2.685834 3.678620 3.029213 2.438539 2.685889 13 N 1.512465 2.133914 2.133922 2.126205 1.514786 14 C 2.455604 2.673764 2.673501 3.403428 2.490834 15 H 2.643986 2.392932 2.984166 3.641860 2.707969 16 H 2.644218 2.984937 2.392886 3.641882 3.425174 17 C 3.771749 4.034441 4.034394 4.582026 2.944836 18 N 4.870015 5.150863 5.150893 5.604235 3.684375 6 7 8 9 10 6 H 0.000000 7 H 1.788830 0.000000 8 H 1.787626 1.789424 0.000000 9 C 2.686107 2.700675 3.419396 0.000000 10 H 3.677092 3.696394 4.241901 1.090879 0.000000 11 H 3.033983 2.466205 3.696430 1.090106 1.789439 12 H 2.434130 3.033290 3.677072 1.089992 1.787621 13 N 2.125703 2.135118 2.133683 1.514786 2.133684 14 C 3.427265 2.723852 2.705340 2.490794 2.705513 15 H 3.688019 3.074742 2.462138 3.425142 3.687736 16 H 4.233959 3.719455 3.687760 2.707660 2.462014 17 C 3.936945 2.590723 3.283428 2.945048 3.284142 18 N 4.623823 3.014734 4.061681 3.684672 4.062581 11 12 13 14 15 11 H 0.000000 12 H 1.788816 0.000000 13 N 2.135114 2.125723 0.000000 14 C 2.723580 3.427254 1.523051 0.000000 15 H 3.719372 4.233973 2.129803 1.094510 0.000000 16 H 3.073982 3.687923 2.129793 1.094514 1.776955 17 C 2.590697 3.936956 2.472304 1.459263 2.106382 18 N 3.014859 4.623824 3.478511 2.618744 3.173217 16 17 18 16 H 0.000000 17 C 2.106361 0.000000 18 N 3.173167 1.159597 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.973390 0.742957 -0.000390 2 1 0 2.023469 1.363685 -0.895934 3 1 0 2.023472 1.364621 0.894506 4 1 0 2.792058 0.023314 -0.000009 5 6 0 0.588638 -0.887853 -1.237649 6 1 0 1.424202 -1.587482 -1.216807 7 1 0 -0.357542 -1.429185 -1.232444 8 1 0 0.654706 -0.251018 -2.120880 9 6 0 0.588929 -0.887122 1.238185 10 1 0 0.655718 -0.249817 2.121021 11 1 0 -0.357472 -1.428081 1.233761 12 1 0 1.424184 -1.587119 1.217323 13 7 0 0.666253 -0.017926 0.000002 14 6 0 -0.468995 0.997405 -0.000125 15 1 0 -0.355000 1.626275 -0.888651 16 1 0 -0.355040 1.626427 0.888305 17 6 0 -1.778114 0.352690 -0.000072 18 7 0 -2.808516 -0.179228 0.000015 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4758679 1.7543763 1.7380485 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 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 315.8476921119 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mom12\Desktop\3rd Year Lab\Monday 20.10.14\MOM_NCH33CH2CN_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000343 0.000046 -0.001588 Ang= -0.19 deg. Keep R1 ints in memory in canonical form, NReq=85137727. 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) = -306.393754083 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000084744 0.000099628 -0.000175700 2 1 0.000059837 -0.000266654 0.000030219 3 1 0.000060522 0.000106668 0.000247325 4 1 0.000120225 0.000107775 -0.000184691 5 6 0.000111811 0.000055163 -0.000152546 6 1 0.000107586 0.000077071 -0.000161597 7 1 -0.000281956 -0.000014698 -0.000007110 8 1 0.000054096 -0.000281388 -0.000023978 9 6 0.000113805 0.000103309 -0.000120269 10 1 0.000055350 0.000162085 0.000230277 11 1 -0.000283486 0.000013264 0.000008848 12 1 0.000105201 0.000103014 -0.000147994 13 7 -0.000406355 -0.000811687 0.001400904 14 6 -0.000875197 0.001013214 -0.001759286 15 1 0.000299884 -0.000477945 0.000065129 16 1 0.000298098 0.000186092 0.000448496 17 6 0.000350998 -0.000168925 0.000289872 18 7 0.000024839 -0.000005985 0.000012100 ------------------------------------------------------------------- Cartesian Forces: Max 0.001759286 RMS 0.000415163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001059424 RMS 0.000211867 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= -8.67D-05 DEPred=-7.85D-05 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 3.63D-02 DXNew= 8.4853D-01 1.0904D-01 Trust test= 1.10D+00 RLast= 3.63D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00233 0.00766 0.04774 Eigenvalues --- 0.04832 0.04867 0.05060 0.05262 0.05771 Eigenvalues --- 0.05816 0.05816 0.05843 0.05868 0.05894 Eigenvalues --- 0.05896 0.06724 0.13755 0.14316 0.14595 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16005 0.16281 0.16339 Eigenvalues --- 0.21918 0.26471 0.28519 0.28543 0.29956 Eigenvalues --- 0.35385 0.37227 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37432 0.37958 1.27794 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-7.90432071D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.12314 -0.12314 Iteration 1 RMS(Cart)= 0.00354841 RMS(Int)= 0.00000754 Iteration 2 RMS(Cart)= 0.00000894 RMS(Int)= 0.00000132 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000132 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06128 -0.00027 -0.00021 -0.00057 -0.00079 2.06050 R2 2.06129 -0.00027 -0.00021 -0.00058 -0.00079 2.06050 R3 2.05980 -0.00024 -0.00011 -0.00051 -0.00062 2.05918 R4 2.85815 -0.00032 -0.00061 -0.00132 -0.00193 2.85621 R5 2.05979 -0.00020 -0.00014 -0.00040 -0.00054 2.05925 R6 2.05999 -0.00028 -0.00022 -0.00059 -0.00081 2.05918 R7 2.06146 -0.00028 -0.00021 -0.00061 -0.00082 2.06065 R8 2.86253 -0.00036 -0.00025 -0.00164 -0.00189 2.86064 R9 2.06146 -0.00028 -0.00021 -0.00060 -0.00081 2.06065 R10 2.06000 -0.00028 -0.00022 -0.00060 -0.00082 2.05918 R11 2.05979 -0.00021 -0.00014 -0.00040 -0.00054 2.05925 R12 2.86253 -0.00036 -0.00025 -0.00165 -0.00189 2.86064 R13 2.87815 0.00106 0.00194 0.00354 0.00549 2.88364 R14 2.06832 -0.00055 -0.00013 -0.00136 -0.00150 2.06683 R15 2.06833 -0.00056 -0.00013 -0.00137 -0.00151 2.06683 R16 2.75761 0.00036 0.00040 0.00022 0.00062 2.75822 R17 2.19132 0.00003 0.00002 0.00002 0.00004 2.19136 A1 1.92531 -0.00001 0.00000 0.00026 0.00026 1.92557 A2 1.91932 0.00000 -0.00020 -0.00022 -0.00042 1.91890 A3 1.90305 0.00005 0.00008 0.00049 0.00056 1.90361 A4 1.91931 0.00000 -0.00020 -0.00021 -0.00042 1.91890 A5 1.90306 0.00005 0.00007 0.00048 0.00056 1.90361 A6 1.89333 -0.00008 0.00027 -0.00080 -0.00053 1.89279 A7 1.92467 -0.00001 -0.00032 -0.00007 -0.00039 1.92428 A8 1.92172 0.00003 -0.00035 0.00028 -0.00008 1.92164 A9 1.88990 0.00001 0.00053 -0.00017 0.00035 1.89025 A10 1.92446 0.00004 -0.00021 0.00038 0.00017 1.92463 A11 1.90261 -0.00001 0.00020 -0.00008 0.00012 1.90273 A12 1.89986 -0.00006 0.00019 -0.00035 -0.00017 1.89969 A13 1.92447 0.00004 -0.00021 0.00038 0.00016 1.92464 A14 1.92171 0.00003 -0.00035 0.00028 -0.00007 1.92164 A15 1.89986 -0.00006 0.00019 -0.00036 -0.00017 1.89969 A16 1.92464 -0.00001 -0.00032 -0.00006 -0.00037 1.92427 A17 1.90260 -0.00001 0.00020 -0.00007 0.00013 1.90273 A18 1.88993 0.00001 0.00052 -0.00019 0.00033 1.89025 A19 1.91026 0.00003 -0.00020 0.00103 0.00083 1.91109 A20 1.91028 0.00003 -0.00020 0.00102 0.00082 1.91109 A21 1.88474 0.00003 -0.00006 0.00029 0.00023 1.88497 A22 1.91315 0.00000 0.00017 -0.00010 0.00006 1.91321 A23 1.92260 -0.00005 0.00014 -0.00111 -0.00098 1.92162 A24 1.92255 -0.00004 0.00015 -0.00109 -0.00094 1.92161 A25 1.88123 0.00014 -0.00074 0.00071 -0.00003 1.88119 A26 1.88121 0.00014 -0.00074 0.00072 -0.00002 1.88119 A27 1.95428 -0.00081 0.00036 -0.00446 -0.00411 1.95018 A28 1.89431 0.00008 -0.00080 0.00208 0.00127 1.89558 A29 1.92550 0.00023 0.00090 0.00056 0.00146 1.92697 A30 1.92547 0.00023 0.00092 0.00057 0.00149 1.92696 A31 3.12504 -0.00003 -0.00053 -0.00062 -0.00114 3.12390 A32 3.13225 -0.00001 -0.00031 -0.00027 -0.00058 3.13167 D1 1.04127 -0.00004 -0.00001 -0.00085 -0.00086 1.04041 D2 3.13830 0.00000 -0.00006 0.00028 0.00023 3.13852 D3 -1.05183 -0.00002 -0.00003 -0.00027 -0.00030 -1.05213 D4 -3.13881 0.00000 0.00007 0.00006 0.00013 -3.13868 D5 -1.04178 0.00004 0.00003 0.00119 0.00122 -1.04056 D6 1.05127 0.00002 0.00006 0.00064 0.00069 1.05197 D7 -1.04878 -0.00002 0.00003 -0.00040 -0.00037 -1.04914 D8 1.04825 0.00002 -0.00001 0.00074 0.00072 1.04898 D9 3.14131 0.00000 0.00001 0.00019 0.00020 3.14151 D10 1.05184 0.00002 -0.00057 0.00556 0.00499 1.05683 D11 -1.04343 -0.00003 -0.00030 0.00374 0.00343 -1.04000 D12 3.12158 0.00005 -0.00069 0.00587 0.00518 3.12676 D13 -3.13712 0.00001 -0.00053 0.00532 0.00479 -3.13233 D14 1.05080 -0.00004 -0.00026 0.00350 0.00324 1.05404 D15 -1.06738 0.00004 -0.00064 0.00563 0.00499 -1.06239 D16 -1.03724 0.00002 -0.00056 0.00553 0.00497 -1.03227 D17 -3.13251 -0.00003 -0.00029 0.00371 0.00342 -3.12909 D18 1.03250 0.00005 -0.00067 0.00584 0.00517 1.03766 D19 1.03675 -0.00002 0.00055 -0.00519 -0.00463 1.03212 D20 3.13201 0.00004 0.00029 -0.00336 -0.00307 3.12894 D21 -1.03297 -0.00005 0.00066 -0.00551 -0.00484 -1.03782 D22 3.13665 -0.00001 0.00053 -0.00499 -0.00446 3.13219 D23 -1.05128 0.00004 0.00026 -0.00316 -0.00290 -1.05418 D24 1.06693 -0.00004 0.00064 -0.00531 -0.00467 1.06226 D25 -1.05234 -0.00002 0.00057 -0.00521 -0.00464 -1.05698 D26 1.04292 0.00003 0.00030 -0.00338 -0.00308 1.03984 D27 -3.12206 -0.00005 0.00068 -0.00553 -0.00485 -3.12691 D28 1.02050 0.00012 -0.00081 0.00171 0.00090 1.02140 D29 -1.02101 -0.00012 0.00093 -0.00149 -0.00056 -1.02157 D30 3.14137 0.00000 0.00005 0.00010 0.00014 3.14151 D31 -1.06482 0.00010 -0.00061 0.00093 0.00032 -1.06449 D32 -3.10632 -0.00015 0.00112 -0.00226 -0.00114 -3.10746 D33 1.05605 -0.00003 0.00024 -0.00067 -0.00043 1.05562 D34 3.10581 0.00015 -0.00101 0.00249 0.00148 3.10729 D35 1.06430 -0.00009 0.00073 -0.00070 0.00002 1.06432 D36 -1.05651 0.00003 -0.00015 0.00088 0.00073 -1.05578 Item Value Threshold Converged? Maximum Force 0.001059 0.000450 NO RMS Force 0.000212 0.000300 YES Maximum Displacement 0.016011 0.001800 NO RMS Displacement 0.003549 0.001200 NO Predicted change in Energy=-8.927650D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.922706 0.825510 -0.010820 2 1 0 -2.264544 1.860903 -0.014330 3 1 0 -2.263851 0.310952 -0.909571 4 1 0 -2.296930 0.313522 0.875300 5 6 0 0.072368 1.513178 1.273743 6 1 0 -0.322042 0.985988 2.142059 7 1 0 1.161883 1.501675 1.288258 8 1 0 -0.294498 2.539971 1.260179 9 6 0 0.073329 -0.629459 0.036396 10 1 0 -0.292985 -1.131212 -0.859783 11 1 0 1.162844 -0.635547 0.053891 12 1 0 -0.320969 -1.118254 0.926941 13 7 0 -0.411879 0.804425 0.026859 14 6 0 0.100950 1.523321 -1.217623 15 1 0 -0.299313 2.541077 -1.204256 16 1 0 -0.298486 1.002669 -2.092603 17 6 0 1.559559 1.550643 -1.263586 18 7 0 2.719020 1.560681 -1.279788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090368 0.000000 3 H 1.090369 1.789917 0.000000 4 H 1.089671 1.785183 1.785179 0.000000 5 C 2.470488 2.690948 3.416157 2.685424 0.000000 6 H 2.687520 3.031304 3.679503 2.440711 1.089707 7 H 3.414599 3.683230 4.240746 3.680438 1.089672 8 H 2.684376 2.442660 3.681670 3.019096 1.090449 9 C 2.470489 3.416156 2.691028 2.685349 2.474251 10 H 2.684304 3.681655 2.442668 3.018868 3.417340 11 H 3.414600 4.240744 3.683254 3.680419 2.700777 12 H 2.687597 3.679518 3.031534 2.440712 2.683173 13 N 1.511444 2.133122 2.133124 2.124678 1.513785 14 C 2.457335 2.675338 2.675260 3.404962 2.491550 15 H 2.646292 2.395974 2.986587 3.643765 2.708357 16 H 2.646374 2.986832 2.395975 3.643782 3.424972 17 C 3.771128 4.034930 4.034925 4.580153 2.941288 18 N 4.867893 5.150478 5.150523 5.599961 3.677981 6 7 8 9 10 6 H 0.000000 7 H 1.788000 0.000000 8 H 1.786990 1.788824 0.000000 9 C 2.683245 2.700711 3.417342 0.000000 10 H 3.673477 3.696324 4.239319 1.090449 0.000000 11 H 3.032278 2.468072 3.696335 1.089673 1.788833 12 H 2.429886 3.032066 3.673467 1.089708 1.786990 13 N 2.124878 2.134013 2.132364 1.513784 2.132361 14 C 3.428573 2.721302 2.707297 2.491543 2.707357 15 H 3.690073 3.070517 2.464439 3.424964 3.688416 16 H 4.234760 3.716437 3.688422 2.708269 2.464411 17 C 3.931625 2.583108 3.284156 2.941373 3.284406 18 N 4.613824 3.003834 4.061001 3.678143 4.061388 11 12 13 14 15 11 H 0.000000 12 H 1.787994 0.000000 13 N 2.134011 2.124879 0.000000 14 C 2.721228 3.428570 1.525955 0.000000 15 H 3.716420 4.234758 2.131730 1.093717 0.000000 16 H 3.070289 3.690050 2.131731 1.093717 1.776475 17 C 2.583129 3.931641 2.471569 1.459589 2.107103 18 N 3.003965 4.613879 3.475885 2.619075 3.174463 16 17 18 16 H 0.000000 17 C 2.107101 0.000000 18 N 3.174490 1.159618 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.974929 0.738911 -0.000186 2 1 0 2.027278 1.359380 -0.895273 3 1 0 2.027323 1.359748 0.894644 4 1 0 2.791179 0.017026 -0.000055 5 6 0 0.585688 -0.887004 -1.237002 6 1 0 1.415979 -1.592401 -1.214815 7 1 0 -0.363756 -1.421731 -1.233745 8 1 0 0.657954 -0.250743 -2.119628 9 6 0 0.585842 -0.886668 1.237249 10 1 0 0.658378 -0.250182 2.119690 11 1 0 -0.363665 -1.421285 1.234327 12 1 0 1.416039 -1.592176 1.215072 13 7 0 0.666794 -0.018218 0.000001 14 6 0 -0.468324 1.001608 -0.000060 15 1 0 -0.353436 1.629280 -0.888343 16 1 0 -0.353420 1.629406 0.888132 17 6 0 -1.776537 0.354324 0.000001 18 7 0 -2.805285 -0.180832 -0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4781346 1.7568155 1.7399986 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 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 315.9376447589 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mom12\Desktop\3rd Year Lab\Monday 20.10.14\MOM_NCH33CH2CN_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000078 0.000013 0.000605 Ang= -0.07 deg. Keep R1 ints in memory in canonical form, NReq=85137727. 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) = -306.393763040 A.U. after 9 cycles NFock= 9 Conv=0.30D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000031363 0.000016898 -0.000030016 2 1 -0.000009621 0.000005735 -0.000002678 3 1 -0.000009401 -0.000000707 -0.000006352 4 1 -0.000024757 -0.000006968 0.000012872 5 6 0.000043316 0.000123826 0.000007855 6 1 -0.000013050 -0.000010107 -0.000002354 7 1 -0.000002149 -0.000017480 0.000035022 8 1 0.000003580 0.000013656 0.000015936 9 6 0.000043346 -0.000068722 -0.000101790 10 1 0.000004564 -0.000020803 -0.000004125 11 1 -0.000002247 -0.000021626 0.000032018 12 1 -0.000013543 0.000007019 0.000007007 13 7 0.000019775 -0.000113133 0.000196378 14 6 -0.000424949 0.000180273 -0.000316234 15 1 0.000140737 -0.000045794 0.000106834 16 1 0.000139606 -0.000069109 0.000093733 17 6 0.000155329 0.000027781 -0.000041889 18 7 -0.000019174 -0.000000737 -0.000002216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424949 RMS 0.000096249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000170361 RMS 0.000043700 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= -8.96D-06 DEPred=-8.93D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.08D-02 DXNew= 8.4853D-01 6.2457D-02 Trust test= 1.00D+00 RLast= 2.08D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00247 0.00766 0.04654 Eigenvalues --- 0.04866 0.04894 0.05059 0.05368 0.05763 Eigenvalues --- 0.05815 0.05823 0.05871 0.05871 0.05892 Eigenvalues --- 0.05895 0.06671 0.12695 0.14318 0.14611 Eigenvalues --- 0.15994 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16054 0.16228 0.16419 Eigenvalues --- 0.22713 0.26623 0.28518 0.28520 0.30537 Eigenvalues --- 0.33724 0.36894 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37241 Eigenvalues --- 0.37468 0.38529 1.27804 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-4.15259497D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.97165 0.05142 -0.02307 Iteration 1 RMS(Cart)= 0.00153368 RMS(Int)= 0.00000198 Iteration 2 RMS(Cart)= 0.00000206 RMS(Int)= 0.00000023 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06050 0.00001 -0.00002 -0.00003 -0.00005 2.06045 R2 2.06050 0.00001 -0.00002 -0.00003 -0.00005 2.06045 R3 2.05918 0.00002 0.00000 0.00000 0.00000 2.05918 R4 2.85621 0.00008 -0.00006 0.00020 0.00014 2.85636 R5 2.05925 0.00001 -0.00001 -0.00002 -0.00003 2.05921 R6 2.05918 0.00000 -0.00002 -0.00006 -0.00008 2.05910 R7 2.06065 0.00001 -0.00002 -0.00003 -0.00005 2.06060 R8 2.86064 0.00011 0.00001 0.00023 0.00024 2.86088 R9 2.06065 0.00001 -0.00002 -0.00003 -0.00005 2.06060 R10 2.05918 0.00000 -0.00002 -0.00006 -0.00008 2.05911 R11 2.05925 0.00001 -0.00001 -0.00002 -0.00004 2.05921 R12 2.86064 0.00011 0.00001 0.00023 0.00024 2.86088 R13 2.88364 0.00017 0.00021 0.00062 0.00082 2.88446 R14 2.06683 -0.00009 0.00002 -0.00038 -0.00036 2.06646 R15 2.06683 -0.00009 0.00002 -0.00038 -0.00036 2.06646 R16 2.75822 0.00014 0.00006 0.00047 0.00053 2.75875 R17 2.19136 -0.00002 0.00000 -0.00001 -0.00001 2.19135 A1 1.92557 -0.00001 -0.00001 -0.00008 -0.00009 1.92548 A2 1.91890 -0.00001 -0.00003 -0.00008 -0.00010 1.91880 A3 1.90361 0.00000 0.00000 0.00007 0.00007 1.90369 A4 1.91890 -0.00001 -0.00003 -0.00007 -0.00010 1.91880 A5 1.90361 0.00000 0.00000 0.00007 0.00007 1.90369 A6 1.89279 0.00003 0.00007 0.00009 0.00015 1.89295 A7 1.92428 -0.00001 -0.00005 -0.00017 -0.00022 1.92406 A8 1.92164 0.00000 -0.00006 -0.00003 -0.00009 1.92155 A9 1.89025 -0.00004 0.00009 -0.00036 -0.00027 1.88998 A10 1.92463 -0.00001 -0.00004 0.00014 0.00010 1.92472 A11 1.90273 0.00003 0.00003 0.00022 0.00025 1.90298 A12 1.89969 0.00003 0.00004 0.00019 0.00023 1.89993 A13 1.92464 -0.00001 -0.00004 0.00014 0.00009 1.92473 A14 1.92164 0.00000 -0.00006 -0.00003 -0.00009 1.92155 A15 1.89969 0.00003 0.00004 0.00020 0.00024 1.89993 A16 1.92427 -0.00001 -0.00005 -0.00016 -0.00021 1.92406 A17 1.90273 0.00003 0.00003 0.00022 0.00025 1.90298 A18 1.89025 -0.00004 0.00009 -0.00036 -0.00027 1.88999 A19 1.91109 0.00000 -0.00006 0.00013 0.00007 1.91116 A20 1.91109 0.00000 -0.00006 0.00013 0.00007 1.91116 A21 1.88497 -0.00004 -0.00002 -0.00057 -0.00058 1.88439 A22 1.91321 0.00002 0.00003 0.00047 0.00050 1.91371 A23 1.92162 0.00001 0.00005 -0.00009 -0.00003 1.92158 A24 1.92161 0.00001 0.00005 -0.00009 -0.00003 1.92158 A25 1.88119 -0.00004 -0.00014 0.00001 -0.00013 1.88106 A26 1.88119 -0.00004 -0.00014 0.00000 -0.00013 1.88106 A27 1.95018 0.00007 0.00018 -0.00043 -0.00024 1.94993 A28 1.89558 0.00013 -0.00019 0.00170 0.00151 1.89709 A29 1.92697 -0.00005 0.00013 -0.00060 -0.00047 1.92650 A30 1.92696 -0.00005 0.00013 -0.00059 -0.00046 1.92650 A31 3.12390 0.00000 -0.00007 0.00007 0.00000 3.12390 A32 3.13167 0.00000 -0.00004 -0.00004 -0.00008 3.13159 D1 1.04041 -0.00001 0.00002 -0.00030 -0.00028 1.04013 D2 3.13852 0.00002 -0.00002 0.00043 0.00042 3.13894 D3 -1.05213 0.00000 0.00000 0.00007 0.00007 -1.05206 D4 -3.13868 -0.00002 0.00001 -0.00031 -0.00030 -3.13898 D5 -1.04056 0.00001 -0.00003 0.00042 0.00039 -1.04017 D6 1.05197 0.00000 -0.00001 0.00006 0.00005 1.05201 D7 -1.04914 -0.00001 0.00002 -0.00030 -0.00029 -1.04943 D8 1.04898 0.00001 -0.00002 0.00043 0.00041 1.04938 D9 3.14151 0.00000 0.00000 0.00006 0.00006 3.14157 D10 1.05683 0.00001 -0.00025 -0.00234 -0.00259 1.05423 D11 -1.04000 0.00000 -0.00015 -0.00288 -0.00303 -1.04303 D12 3.12676 -0.00003 -0.00028 -0.00301 -0.00329 3.12347 D13 -3.13233 0.00000 -0.00024 -0.00263 -0.00287 -3.13519 D14 1.05404 -0.00002 -0.00014 -0.00316 -0.00330 1.05073 D15 -1.06239 -0.00004 -0.00026 -0.00330 -0.00356 -1.06595 D16 -1.03227 0.00002 -0.00025 -0.00221 -0.00246 -1.03473 D17 -3.12909 0.00001 -0.00015 -0.00274 -0.00289 -3.13199 D18 1.03766 -0.00002 -0.00027 -0.00288 -0.00315 1.03451 D19 1.03212 -0.00002 0.00024 0.00233 0.00257 1.03468 D20 3.12894 0.00000 0.00014 0.00287 0.00301 3.13194 D21 -1.03782 0.00002 0.00026 0.00300 0.00326 -1.03455 D22 3.13219 0.00000 0.00023 0.00274 0.00297 3.13516 D23 -1.05418 0.00002 0.00013 0.00328 0.00341 -1.05077 D24 1.06226 0.00004 0.00025 0.00341 0.00366 1.06592 D25 -1.05698 -0.00001 0.00024 0.00247 0.00270 -1.05427 D26 1.03984 0.00000 0.00014 0.00300 0.00314 1.04298 D27 -3.12691 0.00003 0.00026 0.00313 0.00340 -3.12351 D28 1.02140 0.00005 -0.00018 0.00104 0.00087 1.02227 D29 -1.02157 -0.00005 0.00019 -0.00096 -0.00077 -1.02234 D30 3.14151 0.00000 0.00000 0.00004 0.00005 3.14156 D31 -1.06449 0.00007 -0.00012 0.00128 0.00115 -1.06334 D32 -3.10746 -0.00003 0.00024 -0.00072 -0.00048 -3.10794 D33 1.05562 0.00002 0.00006 0.00028 0.00033 1.05595 D34 3.10729 0.00004 -0.00023 0.00081 0.00058 3.10787 D35 1.06432 -0.00007 0.00014 -0.00119 -0.00105 1.06327 D36 -1.05578 -0.00002 -0.00005 -0.00019 -0.00024 -1.05602 Item Value Threshold Converged? Maximum Force 0.000170 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.005316 0.001800 NO RMS Displacement 0.001534 0.001200 NO Predicted change in Energy=-7.921932D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.922684 0.825290 -0.010456 2 1 0 -2.264624 1.860621 -0.014020 3 1 0 -2.263910 0.310711 -0.909131 4 1 0 -2.297012 0.313367 0.875654 5 6 0 0.072644 1.513489 1.273866 6 1 0 -0.323988 0.987981 2.142167 7 1 0 1.162067 1.499559 1.289984 8 1 0 -0.291995 2.541031 1.258985 9 6 0 0.073633 -0.629695 0.036187 10 1 0 -0.290337 -1.130647 -0.861364 11 1 0 1.163054 -0.635936 0.056705 12 1 0 -0.322977 -1.119369 0.925198 13 7 0 -0.411779 0.804257 0.027169 14 6 0 0.100286 1.523534 -1.217942 15 1 0 -0.299575 2.541231 -1.203773 16 1 0 -0.298810 1.002279 -2.092478 17 6 0 1.559154 1.551109 -1.264430 18 7 0 2.718604 1.561232 -1.281056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090342 0.000000 3 H 1.090342 1.789817 0.000000 4 H 1.089669 1.785095 1.785094 0.000000 5 C 2.470715 2.691091 3.416377 2.685914 0.000000 6 H 2.686276 3.029309 3.678643 2.439669 1.089689 7 H 3.414889 3.684155 4.241083 3.680211 1.089631 8 H 2.685962 2.444333 3.682866 3.021510 1.090425 9 C 2.470716 3.416378 2.691114 2.685895 2.474891 10 H 2.685944 3.682864 2.444338 3.021450 3.417955 11 H 3.414890 4.241082 3.684164 3.680206 2.700093 12 H 2.686301 3.678650 3.029375 2.439673 2.685149 13 N 1.511520 2.133222 2.133222 2.124854 1.513911 14 C 2.457229 2.675042 2.675019 3.405097 2.491982 15 H 2.646307 2.395863 2.986746 3.643783 2.708043 16 H 2.646339 2.986831 2.395871 3.643792 3.425140 17 C 3.771268 4.034923 4.034928 4.580610 2.941781 18 N 4.868017 5.150492 5.150493 5.600444 3.678452 6 7 8 9 10 6 H 0.000000 7 H 1.787816 0.000000 8 H 1.786896 1.788832 0.000000 9 C 2.685168 2.700077 3.417955 0.000000 10 H 3.675720 3.695369 4.239941 1.090424 0.000000 11 H 3.032747 2.466033 3.695371 1.089632 1.788836 12 H 2.433503 3.032690 3.675718 1.089689 1.786896 13 N 2.124777 2.134276 2.132628 1.513910 2.132626 14 C 3.428871 2.723535 2.706354 2.491976 2.706365 15 H 3.688970 3.072507 2.462770 3.425136 3.687821 16 H 4.234743 3.717861 3.687832 2.708000 2.462739 17 C 3.932968 2.585607 3.282427 2.941816 3.282513 18 N 4.615672 3.006136 4.059004 3.678472 4.059073 11 12 13 14 15 11 H 0.000000 12 H 1.787814 0.000000 13 N 2.134275 2.124778 0.000000 14 C 2.723511 3.428869 1.526392 0.000000 15 H 3.717860 4.234745 2.131874 1.093525 0.000000 16 H 3.072422 3.688949 2.131872 1.093525 1.777125 17 C 2.585625 3.932982 2.471961 1.459870 2.106869 18 N 3.006141 4.615668 3.476170 2.619350 3.174236 16 17 18 16 H 0.000000 17 C 2.106871 0.000000 18 N 3.174211 1.159613 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.974813 0.739189 -0.000018 2 1 0 2.027002 1.359862 -0.894941 3 1 0 2.027004 1.359904 0.894876 4 1 0 2.791457 0.017753 -0.000001 5 6 0 0.585895 -0.886886 -1.237441 6 1 0 1.418046 -1.590107 -1.216763 7 1 0 -0.361989 -1.424280 -1.232991 8 1 0 0.655233 -0.250207 -2.119970 9 6 0 0.585921 -0.886876 1.237450 10 1 0 0.655321 -0.250194 2.119972 11 1 0 -0.361981 -1.424240 1.233042 12 1 0 1.418045 -1.590128 1.216740 13 7 0 0.666912 -0.018496 0.000001 14 6 0 -0.468338 1.001836 0.000013 15 1 0 -0.353705 1.628847 -0.888532 16 1 0 -0.353720 1.628802 0.888592 17 6 0 -1.776768 0.354355 -0.000017 18 7 0 -2.805462 -0.180893 0.000007 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4765710 1.7564985 1.7397680 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 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 315.9089785594 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mom12\Desktop\3rd Year Lab\Monday 20.10.14\MOM_NCH33CH2CN_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000065 0.000012 -0.000085 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=85137727. 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) = -306.393763741 A.U. after 7 cycles NFock= 7 Conv=0.57D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016814 -0.000006053 0.000009947 2 1 -0.000000642 0.000028336 -0.000001904 3 1 -0.000000589 -0.000012542 -0.000025515 4 1 -0.000010097 -0.000012034 0.000021003 5 6 -0.000000872 -0.000005798 -0.000000230 6 1 -0.000011825 -0.000023324 0.000021066 7 1 0.000023675 -0.000001345 -0.000015129 8 1 -0.000018744 0.000017144 -0.000006717 9 6 -0.000000528 0.000002990 0.000005781 10 1 -0.000018440 -0.000002868 -0.000018329 11 1 0.000023484 0.000013713 -0.000006808 12 1 -0.000012123 -0.000006491 0.000030546 13 7 0.000043300 0.000011017 -0.000018553 14 6 -0.000052628 0.000018239 -0.000027650 15 1 0.000030184 0.000020231 0.000039169 16 1 0.000030905 -0.000043782 0.000001695 17 6 0.000001601 -0.000000269 -0.000006406 18 7 -0.000009848 0.000002836 -0.000001965 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052628 RMS 0.000019288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045089 RMS 0.000013357 Search for a local minimum. Step number 6 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 6 DE= -7.01D-07 DEPred=-7.92D-07 R= 8.85D-01 Trust test= 8.85D-01 RLast= 1.35D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00315 0.00766 0.04729 Eigenvalues --- 0.04829 0.04874 0.05065 0.05243 0.05622 Eigenvalues --- 0.05790 0.05813 0.05869 0.05876 0.05893 Eigenvalues --- 0.05896 0.05938 0.12301 0.14317 0.14603 Eigenvalues --- 0.15978 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16014 0.16056 0.16256 0.16586 Eigenvalues --- 0.23059 0.26665 0.28346 0.28519 0.30542 Eigenvalues --- 0.34063 0.36990 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37234 0.37262 Eigenvalues --- 0.37477 0.39170 1.27791 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-3.95305420D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.96540 0.05616 -0.03569 0.01414 Iteration 1 RMS(Cart)= 0.00061603 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06045 0.00003 0.00001 0.00005 0.00006 2.06051 R2 2.06045 0.00003 0.00001 0.00005 0.00006 2.06051 R3 2.05918 0.00003 0.00000 0.00006 0.00006 2.05924 R4 2.85636 0.00003 0.00002 0.00010 0.00012 2.85648 R5 2.05921 0.00003 0.00001 0.00007 0.00007 2.05929 R6 2.05910 0.00002 0.00001 0.00004 0.00005 2.05915 R7 2.06060 0.00002 0.00001 0.00004 0.00005 2.06065 R8 2.86088 -0.00001 -0.00002 0.00004 0.00002 2.86090 R9 2.06060 0.00002 0.00001 0.00004 0.00005 2.06065 R10 2.05911 0.00002 0.00001 0.00003 0.00004 2.05915 R11 2.05921 0.00003 0.00001 0.00007 0.00007 2.05929 R12 2.86088 -0.00001 -0.00002 0.00004 0.00002 2.86090 R13 2.88446 -0.00001 -0.00013 0.00018 0.00004 2.88451 R14 2.06646 0.00001 0.00000 -0.00001 -0.00002 2.06644 R15 2.06646 0.00001 0.00000 -0.00001 -0.00002 2.06644 R16 2.75875 -0.00001 -0.00005 0.00014 0.00009 2.75884 R17 2.19135 -0.00001 0.00000 -0.00001 -0.00001 2.19134 A1 1.92548 0.00001 0.00001 -0.00001 0.00000 1.92548 A2 1.91880 0.00000 0.00002 0.00002 0.00003 1.91883 A3 1.90369 -0.00001 0.00000 -0.00008 -0.00008 1.90361 A4 1.91880 0.00000 0.00002 0.00002 0.00003 1.91883 A5 1.90369 -0.00001 0.00000 -0.00008 -0.00008 1.90361 A6 1.89295 0.00001 -0.00005 0.00014 0.00009 1.89304 A7 1.92406 0.00001 0.00004 0.00001 0.00005 1.92411 A8 1.92155 0.00001 0.00004 -0.00001 0.00003 1.92158 A9 1.88998 -0.00001 -0.00004 -0.00001 -0.00005 1.88993 A10 1.92472 0.00001 0.00002 0.00005 0.00008 1.92480 A11 1.90298 -0.00002 -0.00003 -0.00003 -0.00006 1.90292 A12 1.89993 -0.00001 -0.00003 -0.00002 -0.00005 1.89988 A13 1.92473 0.00001 0.00002 0.00005 0.00007 1.92480 A14 1.92155 0.00001 0.00004 -0.00001 0.00003 1.92158 A15 1.89993 -0.00001 -0.00003 -0.00002 -0.00005 1.89988 A16 1.92406 0.00001 0.00004 0.00002 0.00005 1.92411 A17 1.90298 -0.00002 -0.00003 -0.00003 -0.00006 1.90292 A18 1.88999 -0.00001 -0.00004 -0.00001 -0.00005 1.88993 A19 1.91116 0.00000 0.00004 -0.00006 -0.00002 1.91114 A20 1.91116 0.00000 0.00004 -0.00006 -0.00002 1.91114 A21 1.88439 0.00000 0.00003 -0.00009 -0.00006 1.88433 A22 1.91371 -0.00001 -0.00003 0.00004 0.00000 1.91371 A23 1.92158 0.00000 -0.00004 0.00008 0.00005 1.92163 A24 1.92158 0.00000 -0.00004 0.00009 0.00005 1.92163 A25 1.88106 -0.00002 0.00009 -0.00016 -0.00007 1.88099 A26 1.88106 -0.00002 0.00009 -0.00016 -0.00007 1.88099 A27 1.94993 0.00001 -0.00012 0.00013 0.00001 1.94994 A28 1.89709 0.00005 0.00007 0.00057 0.00064 1.89773 A29 1.92650 -0.00001 -0.00006 -0.00018 -0.00023 1.92626 A30 1.92650 -0.00001 -0.00006 -0.00019 -0.00024 1.92625 A31 3.12390 0.00000 0.00004 0.00002 0.00006 3.12396 A32 3.13159 0.00001 0.00003 0.00007 0.00009 3.13168 D1 1.04013 0.00001 -0.00001 0.00008 0.00008 1.04020 D2 3.13894 0.00000 0.00000 0.00006 0.00005 3.13899 D3 -1.05206 0.00000 -0.00001 0.00007 0.00006 -1.05200 D4 -3.13898 0.00000 0.00000 -0.00003 -0.00002 -3.13901 D5 -1.04017 -0.00001 0.00001 -0.00006 -0.00005 -1.04022 D6 1.05201 0.00000 0.00001 -0.00004 -0.00004 1.05198 D7 -1.04943 0.00000 0.00000 0.00003 0.00003 -1.04940 D8 1.04938 0.00000 0.00000 0.00000 0.00000 1.04939 D9 3.14157 0.00000 0.00000 0.00001 0.00002 3.14158 D10 1.05423 0.00000 0.00026 0.00095 0.00122 1.05545 D11 -1.04303 0.00000 0.00021 0.00104 0.00125 -1.04177 D12 3.12347 0.00000 0.00030 0.00085 0.00116 3.12463 D13 -3.13519 0.00000 0.00026 0.00094 0.00121 -3.13399 D14 1.05073 0.00001 0.00021 0.00103 0.00125 1.05198 D15 -1.06595 0.00000 0.00030 0.00085 0.00115 -1.06480 D16 -1.03473 0.00000 0.00026 0.00098 0.00123 -1.03349 D17 -3.13199 0.00001 0.00021 0.00107 0.00127 -3.13071 D18 1.03451 0.00000 0.00030 0.00088 0.00118 1.03569 D19 1.03468 0.00000 -0.00025 -0.00096 -0.00121 1.03348 D20 3.13194 0.00000 -0.00020 -0.00104 -0.00125 3.13070 D21 -1.03455 0.00000 -0.00029 -0.00086 -0.00115 -1.03571 D22 3.13516 0.00000 -0.00026 -0.00093 -0.00119 3.13397 D23 -1.05077 -0.00001 -0.00021 -0.00101 -0.00122 -1.05199 D24 1.06592 0.00000 -0.00030 -0.00083 -0.00113 1.06479 D25 -1.05427 0.00000 -0.00026 -0.00093 -0.00119 -1.05546 D26 1.04298 0.00000 -0.00021 -0.00102 -0.00123 1.04176 D27 -3.12351 0.00000 -0.00030 -0.00083 -0.00113 -3.12465 D28 1.02227 0.00002 0.00008 0.00028 0.00036 1.02262 D29 -1.02234 -0.00002 -0.00009 -0.00023 -0.00032 -1.02266 D30 3.14156 0.00000 0.00000 0.00003 0.00002 3.14158 D31 -1.06334 0.00002 0.00004 0.00035 0.00039 -1.06295 D32 -3.10794 -0.00002 -0.00014 -0.00015 -0.00029 -3.10823 D33 1.05595 0.00000 -0.00005 0.00011 0.00006 1.05601 D34 3.10787 0.00002 0.00013 0.00020 0.00032 3.10819 D35 1.06327 -0.00002 -0.00005 -0.00031 -0.00035 1.06291 D36 -1.05602 0.00000 0.00004 -0.00005 -0.00001 -1.05603 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.002140 0.001800 NO RMS Displacement 0.000616 0.001200 YES Predicted change in Energy=-9.004442D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.922728 0.825380 -0.010613 2 1 0 -2.264535 1.860787 -0.014276 3 1 0 -2.263821 0.310821 -0.909389 4 1 0 -2.297280 0.313494 0.875463 5 6 0 0.072548 1.513460 1.273933 6 1 0 -0.323229 0.987171 2.142200 7 1 0 1.162016 1.500523 1.289498 8 1 0 -0.293128 2.540668 1.259590 9 6 0 0.073538 -0.629739 0.036247 10 1 0 -0.291446 -1.130985 -0.860760 11 1 0 1.163003 -0.635998 0.055651 12 1 0 -0.322242 -1.118998 0.925905 13 7 0 -0.411763 0.804261 0.027164 14 6 0 0.100388 1.523535 -1.217942 15 1 0 -0.299180 2.541333 -1.203535 16 1 0 -0.298443 1.002048 -2.092447 17 6 0 1.559305 1.551047 -1.264386 18 7 0 2.718749 1.561235 -1.281035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090373 0.000000 3 H 1.090373 1.789867 0.000000 4 H 1.089701 1.785168 1.785168 0.000000 5 C 2.470757 2.691111 3.416410 2.686035 0.000000 6 H 2.686852 3.030225 3.679067 2.440356 1.089728 7 H 3.414930 3.683866 4.241091 3.680651 1.089655 8 H 2.685373 2.443649 3.682434 3.020677 1.090450 9 C 2.470758 3.416411 2.691120 2.686029 2.474909 10 H 2.685367 3.682434 2.443652 3.020656 3.417967 11 H 3.414931 4.241090 3.683869 3.680650 2.700643 12 H 2.686862 3.679071 3.030250 2.440360 2.684552 13 N 1.511584 2.133244 2.133244 2.125003 1.513921 14 C 2.457247 2.674960 2.674951 3.405196 2.492051 15 H 2.646406 2.395851 2.986891 3.643887 2.707869 16 H 2.646421 2.986929 2.395857 3.643892 3.425156 17 C 3.771351 4.034906 4.034907 4.580801 2.941925 18 N 4.868137 5.150488 5.150501 5.600705 3.678658 6 7 8 9 10 6 H 0.000000 7 H 1.787900 0.000000 8 H 1.786970 1.788921 0.000000 9 C 2.684559 2.700637 3.417967 0.000000 10 H 3.674964 3.696078 4.239921 1.090450 0.000000 11 H 3.032697 2.467205 3.696079 1.089656 1.788922 12 H 2.432143 3.032674 3.674963 1.089728 1.786970 13 N 2.124775 2.134256 2.132618 1.513921 2.132618 14 C 3.428949 2.723020 2.706951 2.492048 2.706953 15 H 3.689166 3.071415 2.463133 3.425154 3.688290 16 H 4.234746 3.717388 3.688297 2.707847 2.463115 17 C 3.932775 2.585094 3.283491 2.941934 3.283518 18 N 4.615378 3.005785 4.060230 3.678687 4.060290 11 12 13 14 15 11 H 0.000000 12 H 1.787899 0.000000 13 N 2.134255 2.124776 0.000000 14 C 2.723009 3.428947 1.526415 0.000000 15 H 3.717387 4.234746 2.131834 1.093515 0.000000 16 H 3.071375 3.689153 2.131833 1.093515 1.777517 17 C 2.585095 3.932777 2.472023 1.459915 2.106736 18 N 3.005813 4.615394 3.476277 2.619392 3.174034 16 17 18 16 H 0.000000 17 C 2.106731 0.000000 18 N 3.174040 1.159608 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.974803 0.739322 -0.000049 2 1 0 2.026836 1.360000 -0.895016 3 1 0 2.026849 1.360095 0.894851 4 1 0 2.791600 0.018009 -0.000016 5 6 0 0.586002 -0.886963 -1.237413 6 1 0 1.417552 -1.590932 -1.216010 7 1 0 -0.362403 -1.423490 -1.233523 8 1 0 0.656573 -0.250385 -2.119949 9 6 0 0.586027 -0.886848 1.237496 10 1 0 0.656633 -0.250191 2.119971 11 1 0 -0.362386 -1.423364 1.233682 12 1 0 1.417567 -1.590832 1.216133 13 7 0 0.666910 -0.018505 0.000000 14 6 0 -0.468383 1.001815 -0.000032 15 1 0 -0.353913 1.628508 -0.888811 16 1 0 -0.353910 1.628565 0.888706 17 6 0 -1.776842 0.354290 -0.000003 18 7 0 -2.805573 -0.180877 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4764801 1.7563969 1.7396643 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 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 315.9037658841 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mom12\Desktop\3rd Year Lab\Monday 20.10.14\MOM_NCH33CH2CN_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000021 0.000000 -0.000003 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=85137727. 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) = -306.393763827 A.U. after 6 cycles NFock= 6 Conv=0.97D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006568 0.000000127 -0.000000611 2 1 -0.000000100 0.000005125 0.000000241 3 1 -0.000000070 -0.000002738 -0.000004280 4 1 0.000005811 -0.000003189 0.000005612 5 6 -0.000003312 -0.000010605 -0.000002200 6 1 -0.000002273 -0.000000850 0.000003102 7 1 0.000008661 -0.000002595 -0.000003352 8 1 -0.000002341 0.000003943 -0.000003870 9 6 -0.000003255 0.000007142 0.000008502 10 1 -0.000002348 0.000001359 -0.000005438 11 1 0.000008623 0.000004162 0.000000568 12 1 -0.000002330 -0.000002214 0.000002239 13 7 0.000008287 0.000004739 -0.000008494 14 6 0.000016400 -0.000007099 0.000010458 15 1 -0.000001829 0.000008652 0.000001584 16 1 -0.000002729 -0.000005578 -0.000006702 17 6 -0.000022862 -0.000000862 0.000004890 18 7 0.000002235 0.000000481 -0.000002249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022862 RMS 0.000006140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019848 RMS 0.000004356 Search for a local minimum. Step number 7 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 6 7 DE= -8.64D-08 DEPred=-9.00D-08 R= 9.60D-01 Trust test= 9.60D-01 RLast= 5.23D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00364 0.00766 0.04724 Eigenvalues --- 0.04865 0.04879 0.05065 0.05157 0.05479 Eigenvalues --- 0.05790 0.05813 0.05857 0.05869 0.05878 Eigenvalues --- 0.05894 0.05901 0.12555 0.14317 0.14587 Eigenvalues --- 0.15951 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16057 0.16063 0.16192 0.16429 Eigenvalues --- 0.22940 0.26606 0.28362 0.28519 0.30784 Eigenvalues --- 0.34814 0.37021 0.37213 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37258 Eigenvalues --- 0.37547 0.37691 1.27819 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-3.27329448D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.89169 0.11024 -0.00297 -0.00370 0.00473 Iteration 1 RMS(Cart)= 0.00012172 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06051 0.00001 0.00000 0.00001 0.00001 2.06052 R2 2.06051 0.00001 0.00000 0.00001 0.00001 2.06052 R3 2.05924 0.00000 0.00000 0.00001 0.00001 2.05925 R4 2.85648 0.00000 0.00001 0.00000 0.00001 2.85649 R5 2.05929 0.00000 0.00000 0.00001 0.00001 2.05930 R6 2.05915 0.00001 0.00000 0.00002 0.00002 2.05917 R7 2.06065 0.00000 0.00000 0.00001 0.00001 2.06066 R8 2.86090 -0.00001 0.00001 -0.00004 -0.00003 2.86087 R9 2.06065 0.00000 0.00000 0.00001 0.00001 2.06066 R10 2.05915 0.00001 0.00000 0.00002 0.00002 2.05917 R11 2.05929 0.00000 0.00000 0.00001 0.00001 2.05930 R12 2.86090 -0.00001 0.00001 -0.00004 -0.00003 2.86087 R13 2.88451 -0.00001 -0.00008 0.00004 -0.00005 2.88446 R14 2.06644 0.00001 0.00001 0.00002 0.00002 2.06647 R15 2.06644 0.00001 0.00001 0.00002 0.00002 2.06647 R16 2.75884 -0.00002 -0.00002 -0.00003 -0.00005 2.75879 R17 2.19134 0.00000 0.00000 0.00000 0.00000 2.19134 A1 1.92548 0.00000 0.00000 0.00002 0.00002 1.92549 A2 1.91883 0.00000 0.00000 0.00002 0.00002 1.91886 A3 1.90361 0.00000 0.00001 -0.00001 -0.00001 1.90360 A4 1.91883 0.00000 0.00000 0.00002 0.00002 1.91886 A5 1.90361 0.00000 0.00001 -0.00001 -0.00001 1.90360 A6 1.89304 -0.00001 -0.00002 -0.00003 -0.00005 1.89298 A7 1.92411 0.00000 0.00001 0.00002 0.00002 1.92414 A8 1.92158 0.00000 0.00001 0.00000 0.00001 1.92159 A9 1.88993 0.00000 -0.00002 0.00003 0.00002 1.88995 A10 1.92480 0.00000 0.00000 0.00001 0.00001 1.92482 A11 1.90292 -0.00001 0.00000 -0.00003 -0.00003 1.90289 A12 1.89988 -0.00001 0.00000 -0.00003 -0.00003 1.89984 A13 1.92480 0.00000 0.00000 0.00001 0.00001 1.92482 A14 1.92158 0.00000 0.00001 0.00000 0.00001 1.92159 A15 1.89988 -0.00001 0.00000 -0.00003 -0.00003 1.89984 A16 1.92411 0.00000 0.00001 0.00002 0.00002 1.92413 A17 1.90292 -0.00001 0.00000 -0.00003 -0.00003 1.90289 A18 1.88993 0.00000 -0.00002 0.00003 0.00002 1.88995 A19 1.91114 0.00000 0.00001 0.00000 0.00001 1.91115 A20 1.91114 0.00000 0.00001 0.00000 0.00001 1.91115 A21 1.88433 0.00000 0.00001 0.00002 0.00002 1.88435 A22 1.91371 0.00000 -0.00001 -0.00004 -0.00005 1.91366 A23 1.92163 0.00000 -0.00001 0.00001 0.00000 1.92164 A24 1.92163 0.00000 -0.00001 0.00002 0.00001 1.92164 A25 1.88099 0.00000 0.00004 -0.00003 0.00000 1.88099 A26 1.88099 0.00000 0.00004 -0.00003 0.00000 1.88099 A27 1.94994 -0.00001 -0.00001 0.00000 -0.00001 1.94993 A28 1.89773 0.00000 -0.00004 0.00007 0.00003 1.89775 A29 1.92626 0.00000 -0.00001 0.00000 -0.00001 1.92625 A30 1.92625 0.00000 -0.00001 0.00001 0.00000 1.92625 A31 3.12396 0.00000 0.00002 0.00005 0.00006 3.12402 A32 3.13168 0.00000 0.00000 0.00000 0.00000 3.13169 D1 1.04020 0.00000 -0.00001 0.00003 0.00002 1.04022 D2 3.13899 0.00000 0.00000 -0.00003 -0.00003 3.13896 D3 -1.05200 0.00000 -0.00001 0.00000 0.00000 -1.05200 D4 -3.13901 0.00000 0.00000 0.00003 0.00003 -3.13897 D5 -1.04022 0.00000 0.00000 -0.00002 -0.00002 -1.04024 D6 1.05198 0.00000 0.00000 0.00001 0.00001 1.05199 D7 -1.04940 0.00000 0.00000 0.00003 0.00003 -1.04938 D8 1.04939 0.00000 0.00000 -0.00002 -0.00002 1.04936 D9 3.14158 0.00000 0.00000 0.00001 0.00000 3.14159 D10 1.05545 0.00000 -0.00012 -0.00013 -0.00025 1.05520 D11 -1.04177 0.00000 -0.00013 -0.00010 -0.00023 -1.04201 D12 3.12463 0.00000 -0.00011 -0.00010 -0.00021 3.12442 D13 -3.13399 0.00000 -0.00012 -0.00011 -0.00023 -3.13422 D14 1.05198 0.00000 -0.00013 -0.00008 -0.00022 1.05176 D15 -1.06480 0.00000 -0.00011 -0.00008 -0.00019 -1.06500 D16 -1.03349 0.00000 -0.00012 -0.00013 -0.00025 -1.03375 D17 -3.13071 0.00000 -0.00014 -0.00010 -0.00024 -3.13095 D18 1.03569 0.00000 -0.00011 -0.00010 -0.00022 1.03548 D19 1.03348 0.00000 0.00012 0.00014 0.00026 1.03374 D20 3.13070 0.00000 0.00013 0.00011 0.00025 3.13094 D21 -1.03571 0.00000 0.00011 0.00011 0.00022 -1.03548 D22 3.13397 0.00000 0.00012 0.00012 0.00024 3.13421 D23 -1.05199 0.00000 0.00013 0.00009 0.00022 -1.05177 D24 1.06479 0.00000 0.00011 0.00009 0.00020 1.06499 D25 -1.05546 0.00000 0.00012 0.00014 0.00026 -1.05521 D26 1.04176 0.00000 0.00013 0.00011 0.00024 1.04200 D27 -3.12465 0.00000 0.00011 0.00011 0.00022 -3.12443 D28 1.02262 0.00000 -0.00001 0.00003 0.00002 1.02265 D29 -1.02266 0.00000 0.00000 -0.00001 -0.00001 -1.02267 D30 3.14158 0.00000 0.00000 0.00001 0.00000 3.14158 D31 -1.06295 0.00000 -0.00002 0.00001 0.00000 -1.06295 D32 -3.10823 0.00000 -0.00001 -0.00003 -0.00004 -3.10827 D33 1.05601 0.00000 -0.00001 -0.00001 -0.00003 1.05598 D34 3.10819 0.00000 0.00000 0.00005 0.00005 3.10825 D35 1.06291 0.00000 0.00001 0.00001 0.00002 1.06293 D36 -1.05603 0.00000 0.00001 0.00002 0.00003 -1.05600 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000443 0.001800 YES RMS Displacement 0.000122 0.001200 YES Predicted change in Energy=-5.026766D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0904 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0904 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0897 -DE/DX = 0.0 ! ! R4 R(1,13) 1.5116 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0897 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0897 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0905 -DE/DX = 0.0 ! ! R8 R(5,13) 1.5139 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0904 -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(9,13) 1.5139 -DE/DX = 0.0 ! ! R13 R(13,14) 1.5264 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0935 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0935 -DE/DX = 0.0 ! ! R16 R(14,17) 1.4599 -DE/DX = 0.0 ! ! R17 R(17,18) 1.1596 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.3216 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.941 -DE/DX = 0.0 ! ! A3 A(2,1,13) 109.0686 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.941 -DE/DX = 0.0 ! ! A5 A(3,1,13) 109.0686 -DE/DX = 0.0 ! ! A6 A(4,1,13) 108.4632 -DE/DX = 0.0 ! ! A7 A(6,5,7) 110.2436 -DE/DX = 0.0 ! ! A8 A(6,5,8) 110.0983 -DE/DX = 0.0 ! ! A9 A(6,5,13) 108.285 -DE/DX = 0.0 ! ! A10 A(7,5,8) 110.283 -DE/DX = 0.0 ! ! A11 A(7,5,13) 109.0293 -DE/DX = 0.0 ! ! A12 A(8,5,13) 108.8549 -DE/DX = 0.0 ! ! A13 A(10,9,11) 110.2831 -DE/DX = 0.0 ! ! A14 A(10,9,12) 110.0983 -DE/DX = 0.0 ! ! A15 A(10,9,13) 108.8549 -DE/DX = 0.0 ! ! A16 A(11,9,12) 110.2435 -DE/DX = 0.0 ! ! A17 A(11,9,13) 109.0293 -DE/DX = 0.0 ! ! A18 A(12,9,13) 108.2851 -DE/DX = 0.0 ! ! A19 A(1,13,5) 109.5002 -DE/DX = 0.0 ! ! A20 A(1,13,9) 109.5003 -DE/DX = 0.0 ! ! A21 A(1,13,14) 107.9639 -DE/DX = 0.0 ! ! A22 A(5,13,9) 109.6475 -DE/DX = 0.0 ! ! A23 A(5,13,14) 110.1015 -DE/DX = 0.0 ! ! A24 A(9,13,14) 110.1013 -DE/DX = 0.0 ! ! A25 A(13,14,15) 107.7728 -DE/DX = 0.0 ! ! A26 A(13,14,16) 107.7727 -DE/DX = 0.0 ! ! A27 A(13,14,17) 111.7234 -DE/DX = 0.0 ! ! A28 A(15,14,16) 108.7317 -DE/DX = 0.0 ! ! A29 A(15,14,17) 110.3667 -DE/DX = 0.0 ! ! A30 A(16,14,17) 110.3663 -DE/DX = 0.0 ! ! A31 L(14,17,18,7,-1) 178.9896 -DE/DX = 0.0 ! ! A32 L(14,17,18,7,-2) 179.4321 -DE/DX = 0.0 ! ! D1 D(2,1,13,5) 59.5992 -DE/DX = 0.0 ! ! D2 D(2,1,13,9) 179.8511 -DE/DX = 0.0 ! ! D3 D(2,1,13,14) -60.275 -DE/DX = 0.0 ! ! D4 D(3,1,13,5) -179.8519 -DE/DX = 0.0 ! ! D5 D(3,1,13,9) -59.6001 -DE/DX = 0.0 ! ! D6 D(3,1,13,14) 60.2739 -DE/DX = 0.0 ! ! D7 D(4,1,13,5) -60.1264 -DE/DX = 0.0 ! ! D8 D(4,1,13,9) 60.1255 -DE/DX = 0.0 ! ! D9 D(4,1,13,14) 179.9994 -DE/DX = 0.0 ! ! D10 D(6,5,13,1) 60.4727 -DE/DX = 0.0 ! ! D11 D(6,5,13,9) -59.6892 -DE/DX = 0.0 ! ! D12 D(6,5,13,14) 179.0282 -DE/DX = 0.0 ! ! D13 D(7,5,13,1) -179.5642 -DE/DX = 0.0 ! ! D14 D(7,5,13,9) 60.2739 -DE/DX = 0.0 ! ! D15 D(7,5,13,14) -61.0086 -DE/DX = 0.0 ! ! D16 D(8,5,13,1) -59.2147 -DE/DX = 0.0 ! ! D17 D(8,5,13,9) -179.3766 -DE/DX = 0.0 ! ! D18 D(8,5,13,14) 59.3408 -DE/DX = 0.0 ! ! D19 D(10,9,13,1) 59.2138 -DE/DX = 0.0 ! ! D20 D(10,9,13,5) 179.3757 -DE/DX = 0.0 ! ! D21 D(10,9,13,14) -59.3416 -DE/DX = 0.0 ! ! D22 D(11,9,13,1) 179.5633 -DE/DX = 0.0 ! ! D23 D(11,9,13,5) -60.2748 -DE/DX = 0.0 ! ! D24 D(11,9,13,14) 61.0079 -DE/DX = 0.0 ! ! D25 D(12,9,13,1) -60.4736 -DE/DX = 0.0 ! ! D26 D(12,9,13,5) 59.6882 -DE/DX = 0.0 ! ! D27 D(12,9,13,14) -179.0291 -DE/DX = 0.0 ! ! D28 D(1,13,14,15) 58.592 -DE/DX = 0.0 ! ! D29 D(1,13,14,16) -58.5939 -DE/DX = 0.0 ! ! D30 D(1,13,14,17) 179.9993 -DE/DX = 0.0 ! ! D31 D(5,13,14,15) -60.9024 -DE/DX = 0.0 ! ! D32 D(5,13,14,16) -178.0883 -DE/DX = 0.0 ! ! D33 D(5,13,14,17) 60.5049 -DE/DX = 0.0 ! ! D34 D(9,13,14,15) 178.0864 -DE/DX = 0.0 ! ! D35 D(9,13,14,16) 60.9005 -DE/DX = 0.0 ! ! D36 D(9,13,14,17) -60.5063 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.922728 0.825380 -0.010613 2 1 0 -2.264535 1.860787 -0.014276 3 1 0 -2.263821 0.310821 -0.909389 4 1 0 -2.297280 0.313494 0.875463 5 6 0 0.072548 1.513460 1.273933 6 1 0 -0.323229 0.987171 2.142200 7 1 0 1.162016 1.500523 1.289498 8 1 0 -0.293128 2.540668 1.259590 9 6 0 0.073538 -0.629739 0.036247 10 1 0 -0.291446 -1.130985 -0.860760 11 1 0 1.163003 -0.635998 0.055651 12 1 0 -0.322242 -1.118998 0.925905 13 7 0 -0.411763 0.804261 0.027164 14 6 0 0.100388 1.523535 -1.217942 15 1 0 -0.299180 2.541333 -1.203535 16 1 0 -0.298443 1.002048 -2.092447 17 6 0 1.559305 1.551047 -1.264386 18 7 0 2.718749 1.561235 -1.281035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090373 0.000000 3 H 1.090373 1.789867 0.000000 4 H 1.089701 1.785168 1.785168 0.000000 5 C 2.470757 2.691111 3.416410 2.686035 0.000000 6 H 2.686852 3.030225 3.679067 2.440356 1.089728 7 H 3.414930 3.683866 4.241091 3.680651 1.089655 8 H 2.685373 2.443649 3.682434 3.020677 1.090450 9 C 2.470758 3.416411 2.691120 2.686029 2.474909 10 H 2.685367 3.682434 2.443652 3.020656 3.417967 11 H 3.414931 4.241090 3.683869 3.680650 2.700643 12 H 2.686862 3.679071 3.030250 2.440360 2.684552 13 N 1.511584 2.133244 2.133244 2.125003 1.513921 14 C 2.457247 2.674960 2.674951 3.405196 2.492051 15 H 2.646406 2.395851 2.986891 3.643887 2.707869 16 H 2.646421 2.986929 2.395857 3.643892 3.425156 17 C 3.771351 4.034906 4.034907 4.580801 2.941925 18 N 4.868137 5.150488 5.150501 5.600705 3.678658 6 7 8 9 10 6 H 0.000000 7 H 1.787900 0.000000 8 H 1.786970 1.788921 0.000000 9 C 2.684559 2.700637 3.417967 0.000000 10 H 3.674964 3.696078 4.239921 1.090450 0.000000 11 H 3.032697 2.467205 3.696079 1.089656 1.788922 12 H 2.432143 3.032674 3.674963 1.089728 1.786970 13 N 2.124775 2.134256 2.132618 1.513921 2.132618 14 C 3.428949 2.723020 2.706951 2.492048 2.706953 15 H 3.689166 3.071415 2.463133 3.425154 3.688290 16 H 4.234746 3.717388 3.688297 2.707847 2.463115 17 C 3.932775 2.585094 3.283491 2.941934 3.283518 18 N 4.615378 3.005785 4.060230 3.678687 4.060290 11 12 13 14 15 11 H 0.000000 12 H 1.787899 0.000000 13 N 2.134255 2.124776 0.000000 14 C 2.723009 3.428947 1.526415 0.000000 15 H 3.717387 4.234746 2.131834 1.093515 0.000000 16 H 3.071375 3.689153 2.131833 1.093515 1.777517 17 C 2.585095 3.932777 2.472023 1.459915 2.106736 18 N 3.005813 4.615394 3.476277 2.619392 3.174034 16 17 18 16 H 0.000000 17 C 2.106731 0.000000 18 N 3.174040 1.159608 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.974803 0.739322 -0.000049 2 1 0 2.026836 1.360000 -0.895016 3 1 0 2.026849 1.360095 0.894851 4 1 0 2.791600 0.018009 -0.000016 5 6 0 0.586002 -0.886963 -1.237413 6 1 0 1.417552 -1.590932 -1.216010 7 1 0 -0.362403 -1.423490 -1.233523 8 1 0 0.656573 -0.250385 -2.119949 9 6 0 0.586027 -0.886848 1.237496 10 1 0 0.656633 -0.250191 2.119971 11 1 0 -0.362386 -1.423364 1.233682 12 1 0 1.417567 -1.590832 1.216133 13 7 0 0.666910 -0.018505 0.000000 14 6 0 -0.468383 1.001815 -0.000032 15 1 0 -0.353913 1.628508 -0.888811 16 1 0 -0.353910 1.628565 0.888706 17 6 0 -1.776842 0.354290 -0.000003 18 7 0 -2.805573 -0.180877 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4764801 1.7563969 1.7396643 ********************************************************************** 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 -10.47140 -10.42986 -10.42456 Alpha occ. eigenvalues -- -10.42455 -10.40307 -1.21468 -1.07876 -0.97239 Alpha occ. eigenvalues -- -0.94005 -0.93738 -0.83533 -0.74401 -0.72367 Alpha occ. eigenvalues -- -0.71781 -0.66918 -0.65224 -0.61722 -0.60855 Alpha occ. eigenvalues -- -0.60035 -0.59333 -0.59177 -0.59113 -0.52554 Alpha occ. eigenvalues -- -0.50892 -0.50048 Alpha virt. eigenvalues -- -0.18183 -0.14117 -0.12381 -0.08299 -0.07808 Alpha virt. eigenvalues -- -0.07107 -0.06115 -0.04149 -0.03692 -0.03558 Alpha virt. eigenvalues -- -0.02097 -0.02022 -0.01673 0.00412 0.01290 Alpha virt. eigenvalues -- 0.02380 0.03357 0.03897 0.17190 0.27894 Alpha virt. eigenvalues -- 0.27958 0.28843 0.29388 0.34991 0.36062 Alpha virt. eigenvalues -- 0.39368 0.41895 0.44265 0.47139 0.49040 Alpha virt. eigenvalues -- 0.51999 0.52643 0.54754 0.57854 0.58819 Alpha virt. eigenvalues -- 0.60940 0.61922 0.63652 0.64205 0.66895 Alpha virt. eigenvalues -- 0.68196 0.68247 0.69544 0.71482 0.72656 Alpha virt. eigenvalues -- 0.73281 0.74516 0.77622 0.77826 0.80149 Alpha virt. eigenvalues -- 0.81859 0.82387 0.99769 1.02748 1.09792 Alpha virt. eigenvalues -- 1.24653 1.25278 1.26102 1.26314 1.29061 Alpha virt. eigenvalues -- 1.30690 1.34489 1.37103 1.45170 1.52359 Alpha virt. eigenvalues -- 1.55025 1.60003 1.60935 1.61380 1.63369 Alpha virt. eigenvalues -- 1.65752 1.66703 1.68695 1.68960 1.76405 Alpha virt. eigenvalues -- 1.77187 1.81554 1.82006 1.82652 1.83825 Alpha virt. eigenvalues -- 1.86022 1.86804 1.89079 1.89091 1.90519 Alpha virt. eigenvalues -- 1.90877 1.92029 1.94660 1.97167 2.07532 Alpha virt. eigenvalues -- 2.10270 2.11241 2.16831 2.20413 2.21350 Alpha virt. eigenvalues -- 2.31452 2.38772 2.40793 2.43289 2.43653 Alpha virt. eigenvalues -- 2.45539 2.46558 2.47907 2.49435 2.53354 Alpha virt. eigenvalues -- 2.61615 2.65558 2.67044 2.67454 2.71160 Alpha virt. eigenvalues -- 2.71234 2.73173 2.76834 2.80024 2.94406 Alpha virt. eigenvalues -- 2.99816 3.03128 3.03353 3.15006 3.19424 Alpha virt. eigenvalues -- 3.20226 3.21976 3.22348 3.23271 3.29897 Alpha virt. eigenvalues -- 3.31096 3.90475 3.97322 4.09728 4.30693 Alpha virt. eigenvalues -- 4.32286 4.33552 4.54454 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.926307 0.389361 0.389360 0.391931 -0.043510 -0.002940 2 H 0.389361 0.495963 -0.023096 -0.022246 -0.002932 -0.000404 3 H 0.389360 -0.023096 0.495963 -0.022246 0.003738 0.000032 4 H 0.391931 -0.022246 -0.022246 0.488260 -0.003010 0.002965 5 C -0.043510 -0.002932 0.003738 -0.003010 4.953231 0.389953 6 H -0.002940 -0.000404 0.000032 0.002965 0.389953 0.490777 7 H 0.003515 0.000025 -0.000174 -0.000007 0.387881 -0.020525 8 H -0.002728 0.003107 0.000011 -0.000379 0.388591 -0.022775 9 C -0.043510 0.003738 -0.002932 -0.003010 -0.044237 -0.003286 10 H -0.002728 0.000011 0.003107 -0.000379 0.003662 0.000030 11 H 0.003515 -0.000174 0.000025 -0.000007 -0.002681 -0.000363 12 H -0.002941 0.000032 -0.000404 0.002965 -0.003286 0.003276 13 N 0.234969 -0.028731 -0.028731 -0.028040 0.229817 -0.028147 14 C -0.045879 -0.003099 -0.003099 0.003615 -0.042348 0.003877 15 H -0.002246 0.003455 -0.000471 -0.000018 -0.002917 -0.000047 16 H -0.002246 -0.000470 0.003455 -0.000018 0.003578 -0.000144 17 C 0.004181 0.000126 0.000126 -0.000215 -0.005725 0.000176 18 N -0.000043 0.000001 0.000001 0.000000 -0.001584 0.000025 7 8 9 10 11 12 1 C 0.003515 -0.002728 -0.043510 -0.002728 0.003515 -0.002941 2 H 0.000025 0.003107 0.003738 0.000011 -0.000174 0.000032 3 H -0.000174 0.000011 -0.002932 0.003107 0.000025 -0.000404 4 H -0.000007 -0.000379 -0.003010 -0.000379 -0.000007 0.002965 5 C 0.387881 0.388591 -0.044237 0.003662 -0.002681 -0.003286 6 H -0.020525 -0.022775 -0.003286 0.000030 -0.000363 0.003276 7 H 0.469169 -0.021643 -0.002681 0.000029 0.002659 -0.000363 8 H -0.021643 0.497745 0.003662 -0.000188 0.000029 0.000030 9 C -0.002681 0.003662 4.953232 0.388591 0.387881 0.389953 10 H 0.000029 -0.000188 0.388591 0.497745 -0.021643 -0.022775 11 H 0.002659 0.000029 0.387881 -0.021643 0.469169 -0.020525 12 H -0.000363 0.000030 0.389953 -0.022775 -0.020525 0.490777 13 N -0.027983 -0.029741 0.229817 -0.029741 -0.027983 -0.028147 14 C -0.006125 -0.001305 -0.042349 -0.001305 -0.006125 0.003877 15 H -0.000257 0.003119 0.003578 0.000016 0.000103 -0.000144 16 H 0.000103 0.000016 -0.002917 0.003119 -0.000257 -0.000047 17 C 0.009685 -0.001203 -0.005725 -0.001203 0.009685 0.000176 18 N 0.002227 -0.000019 -0.001584 -0.000019 0.002227 0.000025 13 14 15 16 17 18 1 C 0.234969 -0.045879 -0.002246 -0.002246 0.004181 -0.000043 2 H -0.028731 -0.003099 0.003455 -0.000470 0.000126 0.000001 3 H -0.028731 -0.003099 -0.000471 0.003455 0.000126 0.000001 4 H -0.028040 0.003615 -0.000018 -0.000018 -0.000215 0.000000 5 C 0.229817 -0.042348 -0.002917 0.003578 -0.005725 -0.001584 6 H -0.028147 0.003877 -0.000047 -0.000144 0.000176 0.000025 7 H -0.027983 -0.006125 -0.000257 0.000103 0.009685 0.002227 8 H -0.029741 -0.001305 0.003119 0.000016 -0.001203 -0.000019 9 C 0.229817 -0.042349 0.003578 -0.002917 -0.005725 -0.001584 10 H -0.029741 -0.001305 0.000016 0.003119 -0.001203 -0.000019 11 H -0.027983 -0.006125 0.000103 -0.000257 0.009685 0.002227 12 H -0.028147 0.003877 -0.000144 -0.000047 0.000176 0.000025 13 N 6.853225 0.221248 -0.031021 -0.031021 -0.037546 -0.001097 14 C 0.221248 5.056384 0.386242 0.386241 0.258850 -0.080159 15 H -0.031021 0.386242 0.471654 -0.020933 -0.029254 -0.000374 16 H -0.031021 0.386241 -0.020933 0.471656 -0.029254 -0.000374 17 C -0.037546 0.258850 -0.029254 -0.029254 4.680675 0.792312 18 N -0.001097 -0.080159 -0.000374 -0.000374 0.792312 6.682905 Mulliken charges: 1 1 C -0.194369 2 H 0.185334 3 H 0.185334 4 H 0.189838 5 C -0.208220 6 H 0.187520 7 H 0.204464 8 H 0.183670 9 C -0.208221 10 H 0.183670 11 H 0.204464 12 H 0.187521 13 N -0.411148 14 C -0.088542 15 H 0.219514 16 H 0.219513 17 C 0.354131 18 N -0.394472 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.366136 5 C 0.367434 9 C 0.367433 13 N -0.411148 14 C 0.350486 17 C 0.354131 18 N -0.394472 Electronic spatial extent (au): = 802.2143 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.6749 Y= 1.0109 Z= 0.0000 Tot= 5.7642 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.9023 YY= -33.6705 ZZ= -34.6163 XY= -1.8541 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5059 YY= 2.7258 ZZ= 1.7801 XY= -1.8541 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 47.0479 YYY= 1.2371 ZZZ= 0.0001 XYY= 5.5359 XXY= 5.1582 XXZ= -0.0001 XZZ= 5.7469 YZZ= -0.9992 YYZ= -0.0002 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -671.2242 YYYY= -189.5963 ZZZZ= -178.0691 XXXY= -9.8132 XXXZ= -0.0002 YYYX= -3.1035 YYYZ= 0.0008 ZZZX= 0.0002 ZZZY= -0.0006 XXYY= -126.8910 XXZZ= -134.7320 YYZZ= -55.9454 XXYZ= -0.0005 YYXZ= 0.0001 ZZXY= -0.0598 N-N= 3.159037658841D+02 E-N=-1.330066537967D+03 KE= 3.033943267166D+02 1|1| IMPERIAL COLLEGE-CHWS-273|FOpt|RB3LYP|6-31G(d,p)|C5H11N2(1+)|MOM1 2|20-Oct-2014|0||# opt b3lyp/6-31g(d,p) geom=connectivity integral=gri d=ultrafine||[N(CH3)3(CH2CN)]+ optimisation||1,1|C,-1.9227278605,0.825 3802923,-0.0106130999|H,-2.264535253,1.8607874654,-0.0142763865|H,-2.2 638207877,0.3108212371,-0.9093892649|H,-2.297280404,0.3134938855,0.875 4632581|C,0.0725482932,1.5134601955,1.2739331987|H,-0.3232294857,0.987 1705018,2.1421995435|H,1.162015802,1.500523137,1.2894976322|H,-0.29312 76035,2.5406684707,1.2595901255|C,0.0735379231,-0.6297391752,0.0362467 696|H,-0.2914457581,-1.1309853224,-0.8607595207|H,1.1630028239,-0.6359 98372,0.0556510515|H,-0.3222421068,-1.118998374,0.9259046423|N,-0.4117 632948,0.8042607037,0.0271637283|C,0.1003879595,1.5235352282,-1.217942 2537|H,-0.2991798292,2.5413334119,-1.2035353263|H,-0.2984432215,1.0020 478071,-2.0924473683|C,1.5593048687,1.5510465857,-1.2643859103|N,2.718 7489543,1.5612347618,-1.2810351092||Version=EM64W-G09RevD.01|State=1-A |HF=-306.3937638|RMSD=9.708e-009|RMSF=6.140e-006|Dipole=-2.1525252,-0. 3577875,0.6177665|Quadrupole=-3.2846996,1.4824033,1.8022963,-0.7513696 ,1.2972287,-0.2758983|PG=C01 [X(C5H11N2)]||@ TO BEHOLD HARMS OF OUR OWN HANDS DOING, WHERE NONE BESIDE US WROUGHT, CAUSES SHARP RUING... SOPHOCLES Job cpu time: 0 days 0 hours 6 minutes 48.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 20 17:00:02 2014.