Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/66564/Gau-29252.inp -scrdir=/home/scan-user-1/run/66564/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 29253. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 21-Nov-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2968507.cx1b/rwf ------------------------------------------------ # opt b3lyp/6-31+g(d,p) nosymm geom=connectivity ------------------------------------------------ 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=111,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=111,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------- [N(CH3)3(CHCN)]+_OPT -------------------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C 0.32608 2.7297 -1.2574 H -0.03058 2.22529 -2.13106 H -0.03059 3.73851 -1.25741 H 1.39608 2.72971 -1.2574 C -1.72727 2.00376 0. H -2.08394 1.49937 -0.87365 H -2.08394 1.49936 0.87365 H -2.08392 3.01257 0. C 0.32605 0.55181 0. H 1.39605 0.5518 0. H -0.03062 0.04742 0.87365 H -0.03062 0.04741 -0.87365 C 0.32608 2.7297 1.2574 H -0.03058 3.73851 1.2574 H -0.0306 2.2253 2.13106 C 1.86608 2.72968 1.25741 N 3.01268 2.72968 1.25743 N -0.18727 2.00375 0. 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(1,18) 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(5,18) 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(9,18) 1.54 estimate D2E/DX2 ! ! R13 R(13,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 1.54 estimate D2E/DX2 ! ! R16 R(13,18) 1.54 estimate D2E/DX2 ! ! R17 R(16,17) 1.1466 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(2,1,18) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,18) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,18) 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(6,5,18) 109.4712 estimate D2E/DX2 ! ! A10 A(7,5,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,5,18) 109.4712 estimate D2E/DX2 ! ! A12 A(8,5,18) 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(10,9,18) 109.4712 estimate D2E/DX2 ! ! A16 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A17 A(11,9,18) 109.4712 estimate D2E/DX2 ! ! A18 A(12,9,18) 109.4712 estimate D2E/DX2 ! ! A19 A(14,13,15) 109.4713 estimate D2E/DX2 ! ! A20 A(14,13,16) 109.4712 estimate D2E/DX2 ! ! A21 A(14,13,18) 109.4712 estimate D2E/DX2 ! ! A22 A(15,13,16) 109.4712 estimate D2E/DX2 ! ! A23 A(15,13,18) 109.4712 estimate D2E/DX2 ! ! A24 A(16,13,18) 109.4712 estimate D2E/DX2 ! ! A25 A(1,18,5) 109.4712 estimate D2E/DX2 ! ! A26 A(1,18,9) 109.4712 estimate D2E/DX2 ! ! A27 A(1,18,13) 109.4713 estimate D2E/DX2 ! ! A28 A(5,18,9) 109.4712 estimate D2E/DX2 ! ! A29 A(5,18,13) 109.4712 estimate D2E/DX2 ! ! A30 A(9,18,13) 109.4712 estimate D2E/DX2 ! ! A31 L(13,16,17,4,-1) 180.0013 estimate D2E/DX2 ! ! A32 L(13,16,17,4,-2) 179.9993 estimate D2E/DX2 ! ! D1 D(2,1,18,5) -60.0011 estimate D2E/DX2 ! ! D2 D(2,1,18,9) 59.9989 estimate D2E/DX2 ! ! D3 D(2,1,18,13) 179.9989 estimate D2E/DX2 ! ! D4 D(3,1,18,5) 59.9989 estimate D2E/DX2 ! ! D5 D(3,1,18,9) 179.9989 estimate D2E/DX2 ! ! D6 D(3,1,18,13) -60.0011 estimate D2E/DX2 ! ! D7 D(4,1,18,5) 179.9989 estimate D2E/DX2 ! ! D8 D(4,1,18,9) -60.0011 estimate D2E/DX2 ! ! D9 D(4,1,18,13) 59.9989 estimate D2E/DX2 ! ! D10 D(6,5,18,1) 59.9999 estimate D2E/DX2 ! ! D11 D(6,5,18,9) -60.0001 estimate D2E/DX2 ! ! D12 D(6,5,18,13) 179.9999 estimate D2E/DX2 ! ! D13 D(7,5,18,1) 179.9999 estimate D2E/DX2 ! ! D14 D(7,5,18,9) 59.9999 estimate D2E/DX2 ! ! D15 D(7,5,18,13) -60.0001 estimate D2E/DX2 ! ! D16 D(8,5,18,1) -60.0001 estimate D2E/DX2 ! ! D17 D(8,5,18,9) 179.9999 estimate D2E/DX2 ! ! D18 D(8,5,18,13) 59.9999 estimate D2E/DX2 ! ! D19 D(10,9,18,1) 59.9999 estimate D2E/DX2 ! ! D20 D(10,9,18,5) 179.9999 estimate D2E/DX2 ! ! D21 D(10,9,18,13) -60.0002 estimate D2E/DX2 ! ! D22 D(11,9,18,1) 179.9999 estimate D2E/DX2 ! ! D23 D(11,9,18,5) -60.0001 estimate D2E/DX2 ! ! D24 D(11,9,18,13) 59.9999 estimate D2E/DX2 ! ! D25 D(12,9,18,1) -60.0001 estimate D2E/DX2 ! ! D26 D(12,9,18,5) 59.9999 estimate D2E/DX2 ! ! D27 D(12,9,18,13) 179.9999 estimate D2E/DX2 ! ! D28 D(14,13,18,1) 59.9999 estimate D2E/DX2 ! ! D29 D(14,13,18,5) -60.0001 estimate D2E/DX2 ! ! D30 D(14,13,18,9) 179.9999 estimate D2E/DX2 ! ! D31 D(15,13,18,1) 179.9999 estimate D2E/DX2 ! ! D32 D(15,13,18,5) 59.9999 estimate D2E/DX2 ! ! D33 D(15,13,18,9) -60.0001 estimate D2E/DX2 ! ! D34 D(16,13,18,1) -60.0001 estimate D2E/DX2 ! ! D35 D(16,13,18,5) 179.9999 estimate D2E/DX2 ! ! D36 D(16,13,18,9) 59.9999 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 0.326076 2.729702 -1.257405 2 1 0 -0.030581 2.225291 -2.131056 3 1 0 -0.030594 3.738506 -1.257415 4 1 0 1.396076 2.729705 -1.257395 5 6 0 -1.727266 2.003764 0.000000 6 1 0 -2.083938 1.499367 -0.873652 7 1 0 -2.083938 1.499364 0.873651 8 1 0 -2.083920 3.012574 0.000002 9 6 0 0.326050 0.551813 0.000000 10 1 0 1.396050 0.551800 -0.000003 11 1 0 -0.030621 0.047416 0.873653 12 1 0 -0.030625 0.047414 -0.873650 13 6 0 0.326076 2.729702 1.257405 14 1 0 -0.030577 3.738512 1.257404 15 1 0 -0.030598 2.225303 2.131056 16 6 0 1.866076 2.729681 1.257406 17 7 0 3.012676 2.729680 1.257433 18 7 0 -0.187266 2.003745 0.000000 --------------------------------------------------------------------- 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 2.732986 2.732968 3.444314 0.000000 6 H 2.732976 2.514818 3.062228 3.710996 1.070000 7 H 3.444314 3.710998 3.710986 4.262112 1.070000 8 H 2.732979 3.062258 2.514801 3.710989 1.070000 9 C 2.514809 2.732968 3.444314 2.732986 2.514810 10 H 2.732976 3.062227 3.710996 2.514817 3.444314 11 H 3.444314 3.710986 4.262112 3.710999 2.732979 12 H 2.732979 2.514800 3.710989 3.062258 2.732977 13 C 2.514810 3.444314 2.732987 2.732969 2.514809 14 H 2.732977 3.710997 2.514819 3.062229 2.732978 15 H 3.444314 4.262112 3.710999 3.710987 2.732977 16 C 2.948877 3.915788 3.307478 2.558345 3.875582 17 N 3.679977 4.582322 4.074761 2.989608 4.957332 18 N 1.540000 2.148263 2.148263 2.148263 1.540000 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 2.732978 2.732977 3.444314 0.000000 10 H 3.710993 3.710993 4.262112 1.070000 0.000000 11 H 3.062246 2.514810 3.710993 1.070000 1.747303 12 H 2.514809 3.062240 3.710993 1.070000 1.747303 13 C 3.444314 2.732978 2.732977 2.514809 2.732978 14 H 3.710992 3.062245 2.514809 3.444314 3.710993 15 H 3.710992 2.514809 3.062241 2.732978 3.062245 16 C 4.653783 4.154944 4.154945 2.948874 2.558352 17 N 5.659565 5.257038 5.257039 3.679973 2.989613 18 N 2.148263 2.148263 2.148263 1.540000 2.148263 11 12 13 14 15 11 H 0.000000 12 H 1.747303 0.000000 13 C 2.732976 3.444314 0.000000 14 H 3.710992 4.262112 1.070000 0.000000 15 H 2.514808 3.710992 1.070000 1.747303 0.000000 16 C 3.307457 3.915793 1.540000 2.148263 2.148263 17 N 4.074738 4.582330 2.686600 3.206108 3.206108 18 N 2.148263 2.148263 1.540000 2.148263 2.148263 16 17 18 16 C 0.000000 17 N 1.146600 0.000000 18 N 2.514810 3.513936 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4074797 1.7077686 1.6987927 Standard basis: 6-31+G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 188 basis functions, 301 primitive gaussians, 188 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 312.9404818438 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 188 RedAO= T NBF= 188 NBsUse= 188 1.00D-06 NBFU= 188 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=161481614. SCF Done: E(RB3LYP) = -306.389845283 A.U. after 12 cycles Convg = 0.4226D-08 -V/T = 2.0095 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.67223 -14.51640 -10.47735 -10.42754 -10.42128 Alpha occ. eigenvalues -- -10.42127 -10.40733 -1.20199 -1.08538 -0.96645 Alpha occ. eigenvalues -- -0.94059 -0.93794 -0.84055 -0.73617 -0.72443 Alpha occ. eigenvalues -- -0.71898 -0.66775 -0.65552 -0.62247 -0.61231 Alpha occ. eigenvalues -- -0.60222 -0.59935 -0.59546 -0.59498 -0.52824 Alpha occ. eigenvalues -- -0.51557 -0.50922 Alpha virt. eigenvalues -- -0.18559 -0.15775 -0.13970 -0.12642 -0.12110 Alpha virt. eigenvalues -- -0.11897 -0.11794 -0.11188 -0.10277 -0.09123 Alpha virt. eigenvalues -- -0.07569 -0.07421 -0.06353 -0.04862 -0.04116 Alpha virt. eigenvalues -- -0.03582 -0.02939 -0.02876 -0.02789 -0.01870 Alpha virt. eigenvalues -- -0.00547 -0.00425 -0.00231 0.00038 0.00590 Alpha virt. eigenvalues -- 0.00718 0.01089 0.02596 0.06408 0.06963 Alpha virt. eigenvalues -- 0.08126 0.09720 0.09796 0.11034 0.11123 Alpha virt. eigenvalues -- 0.11674 0.12297 0.13127 0.14113 0.14854 Alpha virt. eigenvalues -- 0.15124 0.19091 0.20252 0.20389 0.22015 Alpha virt. eigenvalues -- 0.33627 0.36778 0.40114 0.44897 0.46375 Alpha virt. eigenvalues -- 0.46929 0.47580 0.50910 0.51882 0.54950 Alpha virt. eigenvalues -- 0.60121 0.60397 0.62005 0.62585 0.66407 Alpha virt. eigenvalues -- 0.67640 0.71094 0.73265 0.73450 0.75939 Alpha virt. eigenvalues -- 0.76118 0.78636 0.80108 0.80373 0.81230 Alpha virt. eigenvalues -- 0.81252 0.84246 0.87707 0.89974 0.93179 Alpha virt. eigenvalues -- 0.93908 0.95282 0.97052 0.99199 1.03227 Alpha virt. eigenvalues -- 1.04499 1.06373 1.13103 1.25355 1.25614 Alpha virt. eigenvalues -- 1.25827 1.27121 1.27972 1.35777 1.36895 Alpha virt. eigenvalues -- 1.37669 1.49992 1.52126 1.58619 1.61657 Alpha virt. eigenvalues -- 1.62709 1.63110 1.63752 1.72078 1.72618 Alpha virt. eigenvalues -- 1.74562 1.75322 1.78233 1.81189 1.82770 Alpha virt. eigenvalues -- 1.83972 1.85462 1.88176 1.90081 1.90546 Alpha virt. eigenvalues -- 1.92619 1.95274 1.95760 1.97541 1.97796 Alpha virt. eigenvalues -- 1.98931 2.01398 2.10085 2.19213 2.19271 Alpha virt. eigenvalues -- 2.21426 2.22569 2.22614 2.33366 2.39404 Alpha virt. eigenvalues -- 2.42152 2.50549 2.51488 2.52458 2.54129 Alpha virt. eigenvalues -- 2.54222 2.54655 2.55980 2.70027 2.70198 Alpha virt. eigenvalues -- 2.71460 2.71868 2.72110 2.77474 2.78410 Alpha virt. eigenvalues -- 2.80807 2.83330 3.05913 3.13332 3.14022 Alpha virt. eigenvalues -- 3.14318 3.19769 3.25101 3.26002 3.28127 Alpha virt. eigenvalues -- 3.28893 3.28908 3.34613 3.34881 3.94214 Alpha virt. eigenvalues -- 4.08419 4.16294 4.38567 4.38795 4.40977 Alpha virt. eigenvalues -- 4.59129 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.321176 0.405385 0.397279 0.400430 -0.140541 -0.017584 2 H 0.405385 0.461998 -0.021386 -0.020042 -0.011185 0.000922 3 H 0.397279 -0.021386 0.467338 -0.022031 -0.019400 -0.000249 4 H 0.400430 -0.020042 -0.022031 0.443762 0.016313 0.000086 5 C -0.140541 -0.011185 -0.019400 0.016313 5.264888 0.416670 6 H -0.017584 0.000922 -0.000249 0.000086 0.416670 0.455162 7 H 0.018765 0.000082 0.000057 -0.000127 0.395104 -0.021738 8 H -0.018236 -0.000270 0.000878 0.000096 0.395069 -0.021745 9 C -0.145201 -0.020036 0.019668 -0.017157 -0.140451 -0.017588 10 H -0.017159 -0.000303 0.000079 0.000790 0.016308 0.000086 11 H 0.019666 0.000104 -0.000139 0.000079 -0.019393 -0.000249 12 H -0.020042 0.001081 0.000104 -0.000303 -0.011185 0.000920 13 C -0.186207 0.023361 -0.042272 0.008615 -0.033948 0.021797 14 H -0.018444 0.000062 0.001167 -0.000217 -0.009872 0.000038 15 H 0.017109 -0.000113 0.000026 0.000054 -0.009879 0.000038 16 C 0.054723 -0.004888 0.021620 -0.022478 -0.053610 -0.009161 17 N -0.016951 0.000254 -0.001761 0.006561 0.008912 0.000028 18 N 0.202389 -0.030272 -0.013519 -0.024738 0.133446 -0.028120 7 8 9 10 11 12 1 C 0.018765 -0.018236 -0.145201 -0.017159 0.019666 -0.020042 2 H 0.000082 -0.000270 -0.020036 -0.000303 0.000104 0.001081 3 H 0.000057 0.000878 0.019668 0.000079 -0.000139 0.000104 4 H -0.000127 0.000096 -0.017157 0.000790 0.000079 -0.000303 5 C 0.395104 0.395069 -0.140451 0.016308 -0.019393 -0.011185 6 H -0.021738 -0.021745 -0.017588 0.000086 -0.000249 0.000920 7 H 0.467679 -0.022620 -0.018237 0.000097 0.000877 -0.000270 8 H -0.022620 0.467679 0.018764 -0.000127 0.000057 0.000082 9 C -0.018237 0.018764 5.321309 0.400418 0.397273 0.405387 10 H 0.000097 -0.000127 0.400418 0.443733 -0.022032 -0.020037 11 H 0.000877 0.000057 0.397273 -0.022032 0.467290 -0.021380 12 H -0.000270 0.000082 0.405387 -0.020037 -0.021380 0.461954 13 C -0.019950 -0.019983 -0.186080 0.008608 -0.042297 0.023372 14 H -0.000279 0.001497 0.017112 0.000055 0.000026 -0.000113 15 H 0.001497 -0.000279 -0.018453 -0.000217 0.001167 0.000062 16 C 0.006547 0.006556 0.054530 -0.022466 0.021638 -0.004901 17 N -0.000056 -0.000056 -0.016931 0.006557 -0.001762 0.000255 18 N -0.019922 -0.019861 0.202502 -0.024721 -0.013521 -0.030280 13 14 15 16 17 18 1 C -0.186207 -0.018444 0.017109 0.054723 -0.016951 0.202389 2 H 0.023361 0.000062 -0.000113 -0.004888 0.000254 -0.030272 3 H -0.042272 0.001167 0.000026 0.021620 -0.001761 -0.013519 4 H 0.008615 -0.000217 0.000054 -0.022478 0.006561 -0.024738 5 C -0.033948 -0.009872 -0.009879 -0.053610 0.008912 0.133446 6 H 0.021797 0.000038 0.000038 -0.009161 0.000028 -0.028120 7 H -0.019950 -0.000279 0.001497 0.006547 -0.000056 -0.019922 8 H -0.019983 0.001497 -0.000279 0.006556 -0.000056 -0.019861 9 C -0.186080 0.017112 -0.018453 0.054530 -0.016931 0.202502 10 H 0.008608 0.000055 -0.000217 -0.022466 0.006557 -0.024721 11 H -0.042297 0.000026 0.001167 0.021638 -0.001762 -0.013521 12 H 0.023372 -0.000113 0.000062 -0.004901 0.000255 -0.030280 13 C 5.416598 0.385493 0.385433 0.095151 0.000134 0.122251 14 H 0.385493 0.444595 -0.021338 -0.022294 -0.001706 -0.016577 15 H 0.385433 -0.021338 0.444589 -0.022196 -0.001709 -0.016597 16 C 0.095151 -0.022294 -0.022196 5.322611 0.405430 -0.043941 17 N 0.000134 -0.001706 -0.001709 0.405430 7.007860 0.014197 18 N 0.122251 -0.016577 -0.016597 -0.043941 0.014197 7.188049 Mulliken atomic charges: 1 1 C -0.256556 2 H 0.215245 3 H 0.212541 4 H 0.230309 5 C -0.197245 6 H 0.220688 7 H 0.212493 8 H 0.212496 9 C -0.256828 10 H 0.230332 11 H 0.212597 12 H 0.215292 13 C 0.039924 14 H 0.240795 15 H 0.240807 16 C 0.217129 17 N -0.409255 18 N -0.580764 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.401539 5 C 0.448432 9 C 0.401393 13 C 0.521526 16 C 0.217129 17 N -0.409255 18 N -0.580764 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 1775.8301 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.8390 Y= 9.4855 Z= -0.2405 Tot= 10.2357 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.4533 YY= -15.8820 ZZ= -34.5678 XY= -9.7463 XZ= -3.5572 YZ= -0.4452 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.4856 YY= 16.0857 ZZ= -2.6000 XY= -9.7463 XZ= -3.5572 YZ= -0.4452 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -103.1217 YYY= -193.8493 ZZZ= -36.2164 XYY= -44.4769 XXY= -105.9545 XXZ= -25.7693 XZZ= -23.7058 YZZ= -74.3760 YYZ= -12.8907 XYZ= -9.6161 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -719.8882 YYYY= -1154.6353 ZZZZ= -271.4546 XXXY= -288.5273 XXXZ= -141.8561 YYYX= -242.6353 YYYZ= -99.6308 ZZZX= -101.7572 ZZZY= -99.0461 XXYY= -386.8794 XXZZ= -165.2145 YYZZ= -240.0890 XXYZ= -69.3467 YYXZ= -58.1736 ZZXY= -64.0472 N-N= 3.129404818438D+02 E-N=-1.324148650626D+03 KE= 3.034953708989D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006271150 -0.009099330 0.015306919 2 1 -0.006818333 -0.009336770 -0.009347781 3 1 -0.006649776 0.013394875 0.002735576 4 1 0.014107078 -0.001653076 0.002279887 5 6 0.021225519 0.001680705 0.002863806 6 1 -0.000892234 -0.007345395 -0.012685915 7 1 -0.002140452 -0.007819745 0.012818246 8 1 -0.002123137 0.015006788 -0.000344166 9 6 -0.006274106 0.017796564 -0.000194861 10 1 0.014088016 0.002835332 -0.000321405 11 1 -0.006641439 -0.004357708 0.012956663 12 1 -0.006822485 -0.003477351 -0.012769483 13 6 0.045070368 -0.011468863 -0.019849113 14 1 -0.005437041 0.014416364 -0.002458313 15 1 -0.005451371 -0.009309344 0.011247222 16 6 -0.071421403 0.001470499 0.002551559 17 7 0.032487586 -0.000151638 -0.000264126 18 7 -0.000035643 -0.002581907 -0.004524715 ------------------------------------------------------------------- Cartesian Forces: Max 0.071421403 RMS 0.015155727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.038929974 RMS 0.008426089 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 0.00230 0.04734 Eigenvalues --- 0.04734 0.04734 0.05044 0.05044 0.05715 Eigenvalues --- 0.05715 0.05715 0.05715 0.05715 0.05715 Eigenvalues --- 0.05715 0.05972 0.14384 0.14384 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 --- 0.22461 0.28519 0.28519 0.28519 0.28519 Eigenvalues --- 0.28519 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 1.36980 RFO step: Lambda=-1.64240851D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04496481 RMS(Int)= 0.00064110 Iteration 2 RMS(Cart)= 0.00103132 RMS(Int)= 0.00013093 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00013093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01431 0.00000 0.03680 0.03680 2.05881 R2 2.02201 0.01485 0.00000 0.03819 0.03819 2.06020 R3 2.02201 0.01411 0.00000 0.03629 0.03629 2.05830 R4 2.91018 -0.01399 0.00000 -0.04640 -0.04640 2.86378 R5 2.02201 0.01412 0.00000 0.03631 0.03631 2.05832 R6 2.02201 0.01487 0.00000 0.03824 0.03824 2.06025 R7 2.02201 0.01486 0.00000 0.03822 0.03822 2.06023 R8 2.91018 -0.01607 0.00000 -0.05328 -0.05328 2.85690 R9 2.02201 0.01409 0.00000 0.03624 0.03624 2.05824 R10 2.02201 0.01485 0.00000 0.03819 0.03819 2.06020 R11 2.02201 0.01434 0.00000 0.03689 0.03689 2.05890 R12 2.91018 -0.01395 0.00000 -0.04625 -0.04625 2.86393 R13 2.02201 0.01540 0.00000 0.03962 0.03962 2.06163 R14 2.02201 0.01539 0.00000 0.03959 0.03959 2.06159 R15 2.91018 -0.03893 0.00000 -0.12907 -0.12907 2.78111 R16 2.91018 -0.01113 0.00000 -0.03689 -0.03689 2.87329 R17 2.16676 0.03249 0.00000 0.02344 0.02344 2.19020 A1 1.91063 0.00361 0.00000 0.01838 0.01804 1.92867 A2 1.91063 0.00343 0.00000 0.01898 0.01876 1.92939 A3 1.91063 -0.00465 0.00000 -0.02765 -0.02791 1.88272 A4 1.91063 0.00319 0.00000 0.02060 0.02052 1.93115 A5 1.91063 -0.00322 0.00000 -0.01801 -0.01821 1.89242 A6 1.91063 -0.00235 0.00000 -0.01231 -0.01245 1.89818 A7 1.91063 0.00346 0.00000 0.01803 0.01775 1.92838 A8 1.91063 0.00348 0.00000 0.01824 0.01795 1.92859 A9 1.91063 -0.00470 0.00000 -0.02820 -0.02847 1.88216 A10 1.91063 0.00320 0.00000 0.02121 0.02114 1.93177 A11 1.91063 -0.00271 0.00000 -0.01460 -0.01477 1.89586 A12 1.91063 -0.00273 0.00000 -0.01468 -0.01485 1.89578 A13 1.91063 0.00320 0.00000 0.02070 0.02062 1.93125 A14 1.91063 0.00342 0.00000 0.01886 0.01864 1.92927 A15 1.91063 -0.00242 0.00000 -0.01270 -0.01285 1.89779 A16 1.91063 0.00357 0.00000 0.01820 0.01786 1.92850 A17 1.91063 -0.00317 0.00000 -0.01768 -0.01788 1.89276 A18 1.91063 -0.00461 0.00000 -0.02739 -0.02766 1.88297 A19 1.91063 0.00290 0.00000 0.01358 0.01329 1.92393 A20 1.91063 -0.00089 0.00000 -0.00030 -0.00017 1.91047 A21 1.91063 -0.00362 0.00000 -0.01957 -0.01964 1.89099 A22 1.91063 -0.00089 0.00000 -0.00027 -0.00014 1.91049 A23 1.91063 -0.00361 0.00000 -0.01950 -0.01957 1.89106 A24 1.91063 0.00610 0.00000 0.02606 0.02619 1.93682 A25 1.91063 0.00033 0.00000 -0.00365 -0.00356 1.90707 A26 1.91063 -0.00091 0.00000 0.00320 0.00298 1.91362 A27 1.91063 0.00152 0.00000 0.01511 0.01491 1.92554 A28 1.91063 0.00032 0.00000 -0.00362 -0.00353 1.90710 A29 1.91063 -0.00280 0.00000 -0.02635 -0.02626 1.88437 A30 1.91063 0.00154 0.00000 0.01532 0.01512 1.92575 A31 3.14161 -0.00058 0.00000 -0.00867 -0.00867 3.13295 A32 3.14158 0.00033 0.00000 0.00495 0.00495 3.14653 D1 -1.04722 -0.00062 0.00000 -0.00229 -0.00235 -1.04957 D2 1.04718 -0.00058 0.00000 -0.00701 -0.00703 1.04015 D3 3.14157 0.00168 0.00000 0.02296 0.02294 -3.11867 D4 1.04718 -0.00102 0.00000 -0.00773 -0.00768 1.03950 D5 3.14157 -0.00098 0.00000 -0.01245 -0.01237 3.12921 D6 -1.04722 0.00128 0.00000 0.01752 0.01761 -1.02961 D7 3.14157 -0.00053 0.00000 -0.00107 -0.00113 3.14045 D8 -1.04722 -0.00049 0.00000 -0.00578 -0.00581 -1.05303 D9 1.04718 0.00177 0.00000 0.02419 0.02416 1.07134 D10 1.04720 -0.00035 0.00000 -0.00018 -0.00025 1.04695 D11 -1.04720 0.00037 0.00000 0.00036 0.00042 -1.04677 D12 3.14159 0.00000 0.00000 -0.00005 -0.00005 3.14155 D13 3.14159 -0.00065 0.00000 -0.00430 -0.00431 3.13728 D14 1.04720 0.00006 0.00000 -0.00377 -0.00364 1.04356 D15 -1.04720 -0.00031 0.00000 -0.00417 -0.00411 -1.05131 D16 -1.04720 -0.00006 0.00000 0.00374 0.00362 -1.04358 D17 3.14159 0.00066 0.00000 0.00428 0.00429 -3.13731 D18 1.04720 0.00029 0.00000 0.00388 0.00382 1.05101 D19 1.04720 0.00047 0.00000 0.00527 0.00530 1.05250 D20 3.14159 0.00051 0.00000 0.00054 0.00060 -3.14099 D21 -1.04720 -0.00178 0.00000 -0.02457 -0.02454 -1.07174 D22 3.14159 0.00096 0.00000 0.01203 0.01195 -3.12965 D23 -1.04720 0.00101 0.00000 0.00730 0.00725 -1.03995 D24 1.04720 -0.00128 0.00000 -0.01781 -0.01790 1.02930 D25 -1.04720 0.00057 0.00000 0.00672 0.00674 -1.04046 D26 1.04720 0.00062 0.00000 0.00199 0.00204 1.04924 D27 3.14159 -0.00167 0.00000 -0.02312 -0.02310 3.11849 D28 1.04720 0.00005 0.00000 -0.00807 -0.00830 1.03890 D29 -1.04720 0.00043 0.00000 0.00328 0.00317 -1.04403 D30 3.14159 0.00080 0.00000 0.01448 0.01448 -3.12712 D31 3.14159 -0.00082 0.00000 -0.01537 -0.01537 3.12622 D32 1.04720 -0.00044 0.00000 -0.00402 -0.00390 1.04329 D33 -1.04720 -0.00007 0.00000 0.00718 0.00740 -1.03979 D34 -1.04720 -0.00038 0.00000 -0.01168 -0.01179 -1.05899 D35 3.14159 0.00000 0.00000 -0.00033 -0.00033 3.14126 D36 1.04720 0.00037 0.00000 0.01087 0.01098 1.05817 Item Value Threshold Converged? Maximum Force 0.038930 0.000450 NO RMS Force 0.008426 0.000300 NO Maximum Displacement 0.129729 0.001800 NO RMS Displacement 0.045120 0.001200 NO Predicted change in Energy=-8.670316D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.320351 2.709087 -1.255697 2 1 0 -0.076529 2.176841 -2.119501 3 1 0 -0.050377 3.734125 -1.235304 4 1 0 1.409419 2.694682 -1.265068 5 6 0 -1.677208 2.013675 0.017207 6 1 0 -2.031002 1.498545 -0.874904 7 1 0 -2.015352 1.496860 0.915638 8 1 0 -2.015271 3.050162 0.018938 9 6 0 0.320424 0.563555 -0.017095 10 1 0 1.409455 0.563107 -0.034823 11 1 0 -0.049733 0.068450 0.880911 12 1 0 -0.076610 0.081289 -0.909757 13 6 0 0.331369 2.717577 1.236084 14 1 0 -0.048373 3.740141 1.216834 15 1 0 -0.048945 2.190307 2.112165 16 6 0 1.802265 2.741471 1.278352 17 7 0 2.960959 2.754492 1.301715 18 7 0 -0.165687 1.998977 -0.008263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089476 0.000000 3 H 1.090210 1.790983 0.000000 4 H 1.089203 1.790603 1.792298 0.000000 5 C 2.468628 2.674755 2.678677 3.411051 0.000000 6 H 2.671943 2.414347 3.008418 3.663260 1.089216 7 H 3.411700 3.665171 3.673286 4.233121 1.090238 8 H 2.682565 3.015680 2.429349 3.674716 1.090227 9 C 2.477386 2.679622 3.416729 2.699084 2.468716 10 H 2.698501 3.026246 3.691560 2.461120 3.410915 11 H 3.416873 3.667220 4.232675 3.692079 2.679284 12 H 2.680033 2.419673 3.667408 3.027269 2.674938 13 C 2.491820 3.423263 2.699418 2.723689 2.452656 14 H 2.704152 3.684540 2.452146 3.062349 2.659492 15 H 3.427536 4.231777 3.686315 3.713074 2.659189 16 C 2.935732 3.923529 3.276600 2.574005 3.771858 17 N 3.676306 4.611370 4.057621 2.999871 4.869432 18 N 1.515448 2.120592 2.128301 2.131790 1.511807 6 7 8 9 10 6 H 0.000000 7 H 1.790612 0.000000 8 H 1.790731 1.793549 0.000000 9 C 2.671937 2.682703 3.411742 0.000000 10 H 3.662994 3.674857 4.232857 1.089176 0.000000 11 H 3.008901 2.430065 3.673818 1.090211 1.792341 12 H 2.414431 3.015730 3.665390 1.089523 1.790544 13 C 3.394571 2.664570 2.664353 2.492066 2.723824 14 H 3.651157 2.998672 2.404104 3.427724 3.712876 15 H 3.650981 2.404017 2.997897 2.704904 3.063375 16 C 4.568952 4.031726 4.031749 2.935534 2.573713 17 N 5.588806 5.147268 5.147407 3.675853 2.999278 18 N 2.116813 2.127668 2.127601 1.515526 2.131549 11 12 13 14 15 11 H 0.000000 12 H 1.790916 0.000000 13 C 2.699864 3.423609 0.000000 14 H 3.687027 4.232067 1.090968 0.000000 15 H 2.453215 3.685204 1.090949 1.789861 0.000000 16 C 3.276111 3.923591 1.471698 2.103803 2.103808 17 N 4.056621 4.611231 2.630668 3.167773 3.167753 18 N 2.128617 2.120885 1.520477 2.132201 2.132240 16 17 18 16 C 0.000000 17 N 1.159003 0.000000 18 N 2.465667 3.473149 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4835383 1.7578128 1.7424313 Standard basis: 6-31+G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 188 basis functions, 301 primitive gaussians, 188 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 316.0452245909 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 188 RedAO= T NBF= 188 NBsUse= 188 1.00D-06 NBFU= 188 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=161481468. SCF Done: E(RB3LYP) = -306.398321118 A.U. after 11 cycles Convg = 0.4349D-08 -V/T = 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000521216 -0.000920675 0.002071359 2 1 0.000301375 0.000614264 -0.000710034 3 1 0.000393614 0.000391647 -0.000918379 4 1 0.000323755 0.000444216 -0.000904107 5 6 0.001971864 0.000214129 0.000395624 6 1 -0.001648062 0.000139178 0.000228800 7 1 -0.001224216 0.000009472 -0.000305309 8 1 -0.001212535 -0.000258021 -0.000153741 9 6 -0.000488157 0.002283764 0.000271780 10 1 0.000319776 -0.001014875 -0.000061857 11 1 0.000398784 -0.001009261 -0.000158931 12 1 0.000301916 -0.000917726 0.000201087 13 6 0.011462187 -0.000990511 -0.001668385 14 1 -0.002153535 0.000786844 0.000794666 15 1 -0.002178873 0.000326849 0.001084451 16 6 -0.006104104 0.000575743 0.000951384 17 7 0.001482512 0.000032111 0.000046656 18 7 -0.001425085 -0.000707148 -0.001165066 ------------------------------------------------------------------- Cartesian Forces: Max 0.011462187 RMS 0.002014650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004575724 RMS 0.001008891 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= -8.48D-03 DEPred=-8.67D-03 R= 9.78D-01 SS= 1.41D+00 RLast= 2.36D-01 DXNew= 5.0454D-01 7.0795D-01 Trust test= 9.78D-01 RLast= 2.36D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.04546 Eigenvalues --- 0.04796 0.04903 0.05044 0.05045 0.05630 Eigenvalues --- 0.05874 0.05877 0.05877 0.05965 0.05967 Eigenvalues --- 0.05967 0.06106 0.14256 0.14496 0.15952 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16881 Eigenvalues --- 0.22116 0.27106 0.28519 0.28519 0.28519 Eigenvalues --- 0.30039 0.36888 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37919 1.36317 RFO step: Lambda=-5.14184358D-04 EMin= 2.29999644D-03 Quartic linear search produced a step of 0.01621. Iteration 1 RMS(Cart)= 0.01537487 RMS(Int)= 0.00012071 Iteration 2 RMS(Cart)= 0.00014895 RMS(Int)= 0.00003780 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003780 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05881 0.00015 0.00060 0.00094 0.00154 2.06035 R2 2.06020 0.00022 0.00062 0.00115 0.00176 2.06196 R3 2.05830 0.00032 0.00059 0.00141 0.00199 2.06029 R4 2.86378 0.00079 -0.00075 0.00215 0.00140 2.86518 R5 2.05832 0.00028 0.00059 0.00128 0.00187 2.06019 R6 2.06025 0.00012 0.00062 0.00089 0.00151 2.06176 R7 2.06023 0.00013 0.00062 0.00091 0.00153 2.06176 R8 2.85690 0.00212 -0.00086 0.00679 0.00592 2.86282 R9 2.05824 0.00032 0.00059 0.00139 0.00198 2.06022 R10 2.06020 0.00019 0.00062 0.00107 0.00169 2.06189 R11 2.05890 0.00013 0.00060 0.00090 0.00149 2.06039 R12 2.86393 0.00079 -0.00075 0.00217 0.00142 2.86535 R13 2.06163 0.00147 0.00064 0.00457 0.00522 2.06685 R14 2.06159 0.00147 0.00064 0.00458 0.00523 2.06682 R15 2.78111 -0.00458 -0.00209 -0.01807 -0.02016 2.76094 R16 2.87329 0.00215 -0.00060 0.00714 0.00654 2.87982 R17 2.19020 0.00149 0.00038 0.00146 0.00184 2.19204 A1 1.92867 -0.00106 0.00029 -0.00683 -0.00657 1.92211 A2 1.92939 -0.00100 0.00030 -0.00610 -0.00582 1.92357 A3 1.88272 0.00101 -0.00045 0.00588 0.00541 1.88812 A4 1.93115 -0.00105 0.00033 -0.00606 -0.00575 1.92540 A5 1.89242 0.00115 -0.00030 0.00705 0.00673 1.89915 A6 1.89818 0.00109 -0.00020 0.00689 0.00666 1.90484 A7 1.92838 -0.00152 0.00029 -0.00946 -0.00922 1.91916 A8 1.92859 -0.00152 0.00029 -0.00957 -0.00933 1.91926 A9 1.88216 0.00194 -0.00046 0.01181 0.01129 1.89345 A10 1.93177 -0.00119 0.00034 -0.00712 -0.00681 1.92496 A11 1.89586 0.00126 -0.00024 0.00788 0.00759 1.90346 A12 1.89578 0.00123 -0.00024 0.00761 0.00733 1.90311 A13 1.93125 -0.00106 0.00033 -0.00603 -0.00572 1.92553 A14 1.92927 -0.00100 0.00030 -0.00615 -0.00587 1.92340 A15 1.89779 0.00110 -0.00021 0.00701 0.00678 1.90456 A16 1.92850 -0.00109 0.00029 -0.00708 -0.00682 1.92168 A17 1.89276 0.00120 -0.00029 0.00737 0.00705 1.89981 A18 1.88297 0.00099 -0.00045 0.00571 0.00524 1.88821 A19 1.92393 -0.00095 0.00022 -0.02013 -0.02014 1.90379 A20 1.91047 -0.00032 0.00000 0.00739 0.00736 1.91783 A21 1.89099 -0.00092 -0.00032 -0.00803 -0.00846 1.88253 A22 1.91049 -0.00030 0.00000 0.00781 0.00777 1.91827 A23 1.89106 -0.00090 -0.00032 -0.00771 -0.00815 1.88291 A24 1.93682 0.00338 0.00042 0.02010 0.02050 1.95732 A25 1.90707 0.00015 -0.00006 0.00212 0.00206 1.90913 A26 1.91362 -0.00006 0.00005 0.00077 0.00081 1.91442 A27 1.92554 -0.00001 0.00024 -0.00125 -0.00101 1.92453 A28 1.90710 0.00017 -0.00006 0.00249 0.00243 1.90953 A29 1.88437 -0.00024 -0.00043 -0.00317 -0.00359 1.88079 A30 1.92575 0.00000 0.00025 -0.00093 -0.00069 1.92506 A31 3.13295 0.00003 -0.00014 0.00057 0.00043 3.13337 A32 3.14653 -0.00002 0.00008 -0.00037 -0.00029 3.14625 D1 -1.04957 -0.00010 -0.00004 0.00981 0.00977 -1.03979 D2 1.04015 0.00015 -0.00011 0.01461 0.01450 1.05464 D3 -3.11867 0.00011 0.00037 0.01314 0.01351 -3.10516 D4 1.03950 -0.00015 -0.00012 0.00894 0.00882 1.04831 D5 3.12921 0.00010 -0.00020 0.01374 0.01354 -3.14044 D6 -1.02961 0.00006 0.00029 0.01227 0.01256 -1.01705 D7 3.14045 -0.00011 -0.00002 0.00981 0.00980 -3.13294 D8 -1.05303 0.00015 -0.00009 0.01461 0.01452 -1.03851 D9 1.07134 0.00011 0.00039 0.01314 0.01353 1.08487 D10 1.04695 0.00006 0.00000 0.00165 0.00164 1.04859 D11 -1.04677 -0.00006 0.00001 -0.00207 -0.00207 -1.04884 D12 3.14155 -0.00002 0.00000 -0.00051 -0.00051 3.14103 D13 3.13728 0.00005 -0.00007 0.00153 0.00147 3.13875 D14 1.04356 -0.00007 -0.00006 -0.00219 -0.00225 1.04131 D15 -1.05131 -0.00002 -0.00007 -0.00063 -0.00069 -1.05200 D16 -1.04358 0.00008 0.00006 0.00205 0.00210 -1.04148 D17 -3.13731 -0.00004 0.00007 -0.00167 -0.00161 -3.13892 D18 1.05101 0.00001 0.00006 -0.00011 -0.00006 1.05096 D19 1.05250 -0.00015 0.00009 -0.01315 -0.01307 1.03943 D20 -3.14099 0.00009 0.00001 -0.00858 -0.00857 3.13362 D21 -1.07174 -0.00010 -0.00040 -0.01149 -0.01189 -1.08363 D22 -3.12965 -0.00009 0.00019 -0.01198 -0.01179 -3.14143 D23 -1.03995 0.00016 0.00012 -0.00741 -0.00729 -1.04724 D24 1.02930 -0.00004 -0.00029 -0.01032 -0.01061 1.01869 D25 -1.04046 -0.00015 0.00011 -0.01306 -0.01295 -1.05341 D26 1.04924 0.00010 0.00003 -0.00849 -0.00845 1.04079 D27 3.11849 -0.00010 -0.00037 -0.01140 -0.01177 3.10672 D28 1.03890 0.00111 -0.00013 0.01596 0.01577 1.05467 D29 -1.04403 0.00109 0.00005 0.01604 0.01604 -1.02800 D30 -3.12712 0.00103 0.00023 0.01549 0.01567 -3.11145 D31 3.12622 -0.00106 -0.00025 -0.01711 -0.01731 3.10892 D32 1.04329 -0.00108 -0.00006 -0.01704 -0.01705 1.02625 D33 -1.03979 -0.00114 0.00012 -0.01759 -0.01742 -1.05721 D34 -1.05899 0.00005 -0.00019 -0.00021 -0.00040 -1.05939 D35 3.14126 0.00002 -0.00001 -0.00014 -0.00014 3.14112 D36 1.05817 -0.00003 0.00018 -0.00069 -0.00051 1.05766 Item Value Threshold Converged? Maximum Force 0.004576 0.000450 NO RMS Force 0.001009 0.000300 NO Maximum Displacement 0.066057 0.001800 NO RMS Displacement 0.015332 0.001200 NO Predicted change in Energy=-2.606462D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.322262 2.706608 -1.261739 2 1 0 -0.086818 2.187276 -2.128733 3 1 0 -0.032950 3.738081 -1.239792 4 1 0 1.411939 2.681958 -1.287417 5 6 0 -1.676155 2.016418 0.022246 6 1 0 -2.049383 1.504448 -0.864962 7 1 0 -2.018648 1.501519 0.921098 8 1 0 -2.018240 3.052430 0.026089 9 6 0 0.322792 0.559380 -0.022226 10 1 0 1.412462 0.550161 -0.055688 11 1 0 -0.032856 0.061468 0.881158 12 1 0 -0.085229 0.068409 -0.906110 13 6 0 0.341780 2.715723 1.232559 14 1 0 -0.054886 3.734827 1.214569 15 1 0 -0.056184 2.192570 2.106713 16 6 0 1.800998 2.751521 1.295833 17 7 0 2.960029 2.774424 1.336671 18 7 0 -0.161756 1.996119 -0.012835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090290 0.000000 3 H 1.091144 1.788328 0.000000 4 H 1.090258 1.788518 1.790355 0.000000 5 C 2.473591 2.679906 2.693880 3.419720 0.000000 6 H 2.688368 2.432084 3.032428 3.680455 1.090206 7 H 3.420070 3.674739 3.689805 4.247341 1.091035 8 H 2.693705 3.020289 2.452336 3.691704 1.091036 9 C 2.479310 2.693547 3.422450 2.700423 2.474010 10 H 2.700622 3.037351 3.695153 2.462055 3.419873 11 H 3.422701 3.685298 4.244517 3.695554 2.694437 12 H 2.693067 2.446304 3.685183 3.036041 2.680975 13 C 2.494391 3.429466 2.701511 2.738003 2.454780 14 H 2.707689 3.684238 2.454462 3.085457 2.646334 15 H 3.428400 4.235561 3.686224 3.730282 2.645816 16 C 2.954632 3.950933 3.281168 2.613309 3.775314 17 N 3.703262 4.651564 4.065061 3.048109 4.878165 18 N 1.516189 2.125837 2.134583 2.138095 1.514941 6 7 8 9 10 6 H 0.000000 7 H 1.786327 0.000000 8 H 1.786390 1.790633 0.000000 9 C 2.688972 2.694407 3.420243 0.000000 10 H 3.681026 3.692114 4.247087 1.090222 0.000000 11 H 3.032739 2.453307 3.690359 1.091103 1.790375 12 H 2.433475 3.021689 3.675583 1.090314 1.788402 13 C 3.403592 2.672624 2.671822 2.494927 2.737808 14 H 3.643770 2.988336 2.394350 3.428668 3.729445 15 H 3.643790 2.394681 2.986305 2.709855 3.087135 16 C 4.587990 4.036413 4.036010 2.954294 2.612193 17 N 5.617315 5.155600 5.155393 3.702437 3.046469 18 N 2.128613 2.136565 2.136315 1.516277 2.137941 11 12 13 14 15 11 H 0.000000 12 H 1.788049 0.000000 13 C 2.703498 3.429943 0.000000 14 H 3.688525 4.235661 1.093728 0.000000 15 H 2.458480 3.686463 1.093714 1.781707 0.000000 16 C 3.281975 3.950379 1.461028 2.101856 2.102161 17 N 4.065093 4.650395 2.620976 3.166543 3.166869 18 N 2.135115 2.125997 1.523937 2.130974 2.131249 16 17 18 16 C 0.000000 17 N 1.159977 0.000000 18 N 2.477024 3.488907 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4654998 1.7463524 1.7303133 Standard basis: 6-31+G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 188 basis functions, 301 primitive gaussians, 188 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.4495259699 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 188 RedAO= T NBF= 188 NBsUse= 188 1.00D-06 NBFU= 188 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=161481468. SCF Done: E(RB3LYP) = -306.398568416 A.U. after 10 cycles Convg = 0.6828D-08 -V/T = 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000230319 -0.000291046 0.000462993 2 1 0.000164955 0.000162473 0.000152547 3 1 0.000111820 -0.000310948 -0.000017846 4 1 -0.000245962 0.000007580 0.000115619 5 6 0.000490761 0.000074580 0.000134746 6 1 0.000212278 0.000085510 0.000163448 7 1 0.000195787 0.000069653 -0.000262513 8 1 0.000187162 -0.000267534 -0.000077664 9 6 -0.000228198 0.000572894 -0.000004586 10 1 -0.000248154 0.000105874 0.000079770 11 1 0.000106061 0.000146179 -0.000270420 12 1 0.000161077 0.000041523 0.000210710 13 6 0.000768150 0.000353688 0.000584672 14 1 -0.000480411 -0.000222305 0.000275936 15 1 -0.000483178 0.000355758 -0.000070698 16 6 0.001063991 -0.000319122 -0.000532263 17 7 -0.000699073 0.000023253 0.000021315 18 7 -0.000846747 -0.000588010 -0.000965765 ------------------------------------------------------------------- Cartesian Forces: Max 0.001063991 RMS 0.000375125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001086241 RMS 0.000277510 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= -2.47D-04 DEPred=-2.61D-04 R= 9.49D-01 SS= 1.41D+00 RLast= 8.20D-02 DXNew= 8.4853D-01 2.4614D-01 Trust test= 9.49D-01 RLast= 8.20D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00234 0.04516 Eigenvalues --- 0.04778 0.04929 0.05039 0.05044 0.05481 Eigenvalues --- 0.05487 0.05799 0.05805 0.05820 0.05866 Eigenvalues --- 0.05905 0.05909 0.14240 0.14557 0.15792 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16047 0.16790 Eigenvalues --- 0.23584 0.26658 0.28519 0.28519 0.28988 Eigenvalues --- 0.32700 0.36950 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37237 0.38225 1.36936 RFO step: Lambda=-2.94179127D-05 EMin= 2.29970836D-03 Quartic linear search produced a step of -0.04337. Iteration 1 RMS(Cart)= 0.00471423 RMS(Int)= 0.00001458 Iteration 2 RMS(Cart)= 0.00001533 RMS(Int)= 0.00000121 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06035 -0.00026 -0.00007 -0.00046 -0.00053 2.05982 R2 2.06196 -0.00033 -0.00008 -0.00060 -0.00068 2.06128 R3 2.06029 -0.00025 -0.00009 -0.00039 -0.00047 2.05982 R4 2.86518 -0.00085 -0.00006 -0.00280 -0.00286 2.86232 R5 2.06019 -0.00025 -0.00008 -0.00039 -0.00048 2.05971 R6 2.06176 -0.00031 -0.00007 -0.00058 -0.00065 2.06111 R7 2.06176 -0.00031 -0.00007 -0.00058 -0.00065 2.06111 R8 2.86282 -0.00109 -0.00026 -0.00315 -0.00341 2.85942 R9 2.06022 -0.00025 -0.00009 -0.00040 -0.00048 2.05974 R10 2.06189 -0.00033 -0.00007 -0.00061 -0.00068 2.06120 R11 2.06039 -0.00025 -0.00006 -0.00042 -0.00049 2.05991 R12 2.86535 -0.00089 -0.00006 -0.00292 -0.00298 2.86237 R13 2.06685 -0.00004 -0.00023 0.00046 0.00024 2.06708 R14 2.06682 -0.00005 -0.00023 0.00044 0.00022 2.06704 R15 2.76094 0.00034 0.00087 -0.00103 -0.00016 2.76078 R16 2.87982 0.00037 -0.00028 0.00180 0.00152 2.88134 R17 2.19204 -0.00069 -0.00008 -0.00027 -0.00035 2.19169 A1 1.92211 -0.00004 0.00028 -0.00049 -0.00021 1.92190 A2 1.92357 0.00001 0.00025 -0.00040 -0.00014 1.92343 A3 1.88812 0.00017 -0.00023 0.00168 0.00145 1.88957 A4 1.92540 0.00003 0.00025 -0.00078 -0.00053 1.92486 A5 1.89915 0.00001 -0.00029 0.00064 0.00035 1.89950 A6 1.90484 -0.00017 -0.00029 -0.00059 -0.00088 1.90396 A7 1.91916 0.00010 0.00040 -0.00049 -0.00009 1.91907 A8 1.91926 0.00010 0.00040 -0.00048 -0.00007 1.91918 A9 1.89345 -0.00017 -0.00049 -0.00024 -0.00073 1.89272 A10 1.92496 0.00014 0.00030 0.00069 0.00099 1.92595 A11 1.90346 -0.00010 -0.00033 0.00022 -0.00011 1.90335 A12 1.90311 -0.00008 -0.00032 0.00031 -0.00001 1.90310 A13 1.92553 0.00003 0.00025 -0.00075 -0.00050 1.92502 A14 1.92340 0.00002 0.00025 -0.00034 -0.00009 1.92332 A15 1.90456 -0.00019 -0.00029 -0.00065 -0.00095 1.90362 A16 1.92168 -0.00004 0.00030 -0.00050 -0.00020 1.92148 A17 1.89981 0.00001 -0.00031 0.00063 0.00033 1.90014 A18 1.88821 0.00017 -0.00023 0.00168 0.00145 1.88966 A19 1.90379 -0.00033 0.00087 -0.00624 -0.00536 1.89843 A20 1.91783 0.00057 -0.00032 0.00469 0.00438 1.92220 A21 1.88253 0.00011 0.00037 -0.00093 -0.00056 1.88197 A22 1.91827 0.00057 -0.00034 0.00467 0.00433 1.92260 A23 1.88291 0.00008 0.00035 -0.00110 -0.00074 1.88217 A24 1.95732 -0.00102 -0.00089 -0.00151 -0.00239 1.95493 A25 1.90913 0.00002 -0.00009 0.00119 0.00110 1.91023 A26 1.91442 0.00003 -0.00003 -0.00064 -0.00068 1.91374 A27 1.92453 -0.00011 0.00004 -0.00157 -0.00152 1.92300 A28 1.90953 0.00001 -0.00011 0.00111 0.00101 1.91053 A29 1.88079 0.00016 0.00016 0.00160 0.00175 1.88254 A30 1.92506 -0.00011 0.00003 -0.00160 -0.00158 1.92349 A31 3.13337 0.00010 -0.00002 0.00182 0.00180 3.13517 A32 3.14625 -0.00006 0.00001 -0.00118 -0.00117 3.14508 D1 -1.03979 0.00000 -0.00042 -0.00620 -0.00663 -1.04642 D2 1.05464 0.00004 -0.00063 -0.00451 -0.00514 1.04951 D3 -3.10516 -0.00014 -0.00059 -0.00794 -0.00853 -3.11369 D4 1.04831 0.00006 -0.00038 -0.00546 -0.00584 1.04247 D5 -3.14044 0.00009 -0.00059 -0.00376 -0.00435 3.13840 D6 -1.01705 -0.00009 -0.00054 -0.00720 -0.00774 -1.02479 D7 -3.13294 -0.00001 -0.00042 -0.00638 -0.00680 -3.13975 D8 -1.03851 0.00003 -0.00063 -0.00468 -0.00531 -1.04382 D9 1.08487 -0.00015 -0.00059 -0.00812 -0.00870 1.07617 D10 1.04859 0.00003 -0.00007 0.00093 0.00086 1.04945 D11 -1.04884 -0.00002 0.00009 0.00031 0.00040 -1.04844 D12 3.14103 0.00001 0.00002 0.00066 0.00069 -3.14147 D13 3.13875 -0.00001 -0.00006 0.00032 0.00025 3.13900 D14 1.04131 -0.00006 0.00010 -0.00030 -0.00020 1.04111 D15 -1.05200 -0.00003 0.00003 0.00005 0.00008 -1.05192 D16 -1.04148 0.00006 -0.00009 0.00147 0.00138 -1.04010 D17 -3.13892 0.00001 0.00007 0.00085 0.00092 -3.13799 D18 1.05096 0.00004 0.00000 0.00121 0.00121 1.05217 D19 1.03943 -0.00003 0.00057 0.00651 0.00707 1.04650 D20 3.13362 0.00002 0.00037 0.00825 0.00862 -3.14094 D21 -1.08363 0.00015 0.00052 0.00992 0.01044 -1.07320 D22 -3.14143 -0.00009 0.00051 0.00558 0.00609 -3.13535 D23 -1.04724 -0.00005 0.00032 0.00732 0.00764 -1.03960 D24 1.01869 0.00009 0.00046 0.00899 0.00945 1.02814 D25 -1.05341 -0.00004 0.00056 0.00631 0.00687 -1.04653 D26 1.04079 0.00000 0.00037 0.00805 0.00842 1.04921 D27 3.10672 0.00014 0.00051 0.00972 0.01024 3.11695 D28 1.05467 0.00020 -0.00068 0.00489 0.00421 1.05888 D29 -1.02800 0.00014 -0.00070 0.00339 0.00269 -1.02530 D30 -3.11145 0.00009 -0.00068 0.00200 0.00132 -3.11013 D31 3.10892 -0.00009 0.00075 -0.00354 -0.00279 3.10612 D32 1.02625 -0.00015 0.00074 -0.00504 -0.00430 1.02194 D33 -1.05721 -0.00019 0.00076 -0.00643 -0.00567 -1.06288 D34 -1.05939 0.00005 0.00002 0.00060 0.00062 -1.05877 D35 3.14112 -0.00001 0.00001 -0.00090 -0.00089 3.14023 D36 1.05766 -0.00006 0.00002 -0.00228 -0.00226 1.05540 Item Value Threshold Converged? Maximum Force 0.001086 0.000450 NO RMS Force 0.000278 0.000300 YES Maximum Displacement 0.016654 0.001800 NO RMS Displacement 0.004714 0.001200 NO Predicted change in Energy=-1.521953D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.321110 2.706044 -1.259988 2 1 0 -0.081323 2.184142 -2.128199 3 1 0 -0.038354 3.735728 -1.241341 4 1 0 1.410746 2.686462 -1.280653 5 6 0 -1.676100 2.016450 0.022834 6 1 0 -2.048761 1.503823 -0.863922 7 1 0 -2.018014 1.501731 0.921595 8 1 0 -2.018182 3.052106 0.025554 9 6 0 0.322099 0.561588 -0.021915 10 1 0 1.411758 0.554613 -0.046874 11 1 0 -0.038951 0.061190 0.877508 12 1 0 -0.077833 0.071129 -0.909455 13 6 0 0.343182 2.715878 1.232380 14 1 0 -0.055302 3.734436 1.216022 15 1 0 -0.057596 2.195107 2.106814 16 6 0 1.802622 2.747723 1.290507 17 7 0 2.961571 2.768885 1.329298 18 7 0 -0.163515 1.996304 -0.012730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090011 0.000000 3 H 1.090784 1.787675 0.000000 4 H 1.090009 1.787996 1.789524 0.000000 5 C 2.471846 2.682980 2.690031 3.417106 0.000000 6 H 2.686725 2.435578 3.027471 3.679740 1.089954 7 H 3.417773 3.676642 3.686202 4.243805 1.090693 8 H 2.691591 3.023812 2.447873 3.687468 1.090693 9 C 2.476191 2.689213 3.419370 2.699012 2.472131 10 H 2.699966 3.035880 3.694464 2.463126 3.417118 11 H 3.419618 3.680081 4.241668 3.694771 2.689567 12 H 2.687901 2.439298 3.679809 3.032099 2.684753 13 C 2.492485 3.428766 2.702768 2.730548 2.455545 14 H 2.707379 3.686177 2.457421 3.079112 2.646159 15 H 3.426344 4.235094 3.685651 3.724566 2.644701 16 C 2.949855 3.943910 3.282621 2.601573 3.774024 17 N 3.698701 4.642781 4.067249 3.037054 4.876577 18 N 1.514676 2.125382 2.133247 2.135941 1.513137 6 7 8 9 10 6 H 0.000000 7 H 1.785783 0.000000 8 H 1.785857 1.790685 0.000000 9 C 2.686589 2.692622 3.417873 0.000000 10 H 3.680185 3.687588 4.243490 1.089967 0.000000 11 H 3.025410 2.448222 3.686294 1.090741 1.789555 12 H 2.437056 3.027155 3.677693 1.090057 1.787928 13 C 3.403667 2.673198 2.673110 2.492924 2.729361 14 H 3.643580 2.987289 2.394929 3.426643 3.722693 15 H 3.642510 2.393481 2.984960 2.709989 3.080356 16 C 4.584975 4.035573 4.036248 2.948489 2.598286 17 N 5.613735 5.154432 5.155376 3.696586 3.032947 18 N 2.126315 2.134650 2.134473 1.514701 2.135679 11 12 13 14 15 11 H 0.000000 12 H 1.787414 0.000000 13 C 2.705425 3.429200 0.000000 14 H 3.688846 4.235325 1.093854 0.000000 15 H 2.462750 3.689115 1.093829 1.778496 0.000000 16 C 3.283201 3.942093 1.460944 2.105001 2.105268 17 N 4.066799 4.639815 2.620718 3.169644 3.170035 18 N 2.133707 2.125502 1.524739 2.131348 2.131481 16 17 18 16 C 0.000000 17 N 1.159791 0.000000 18 N 2.475631 3.487705 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4742858 1.7488756 1.7326235 Standard basis: 6-31+G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 188 basis functions, 301 primitive gaussians, 188 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.6388274183 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 188 RedAO= T NBF= 188 NBsUse= 188 1.00D-06 NBFU= 188 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=161481468. SCF Done: E(RB3LYP) = -306.398584043 A.U. after 9 cycles Convg = 0.4260D-08 -V/T = 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013204 0.000020782 0.000068736 2 1 0.000034611 0.000042826 0.000038382 3 1 0.000040087 -0.000063374 -0.000020168 4 1 -0.000078916 0.000003458 -0.000047692 5 6 0.000159897 0.000031109 0.000046720 6 1 0.000038326 0.000013992 0.000032223 7 1 0.000025362 0.000022509 -0.000076751 8 1 0.000023925 -0.000077276 -0.000022608 9 6 -0.000014950 0.000047892 0.000045924 10 1 -0.000080726 -0.000050555 -0.000022473 11 1 0.000041652 0.000017340 -0.000050077 12 1 0.000033995 0.000005765 0.000069315 13 6 -0.000123975 0.000232604 0.000405566 14 1 0.000021072 -0.000092300 0.000040125 15 1 0.000027014 0.000085374 -0.000061475 16 6 0.000405355 0.000049373 0.000047186 17 7 -0.000264266 -0.000017680 -0.000037830 18 7 -0.000275259 -0.000271840 -0.000455104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000455104 RMS 0.000132519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000460608 RMS 0.000074605 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.56D-05 DEPred=-1.52D-05 R= 1.03D+00 SS= 1.41D+00 RLast= 3.57D-02 DXNew= 8.4853D-01 1.0713D-01 Trust test= 1.03D+00 RLast= 3.57D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00255 0.04626 Eigenvalues --- 0.04783 0.04915 0.05043 0.05065 0.05387 Eigenvalues --- 0.05495 0.05808 0.05818 0.05853 0.05873 Eigenvalues --- 0.05895 0.05907 0.14245 0.14510 0.15701 Eigenvalues --- 0.15965 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16128 0.16676 Eigenvalues --- 0.23334 0.25381 0.28023 0.28519 0.28640 Eigenvalues --- 0.32788 0.37079 0.37224 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37255 0.37654 1.36265 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-9.16270846D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.02651 -0.02651 Iteration 1 RMS(Cart)= 0.00216885 RMS(Int)= 0.00000278 Iteration 2 RMS(Cart)= 0.00000303 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05982 -0.00007 -0.00001 -0.00020 -0.00021 2.05961 R2 2.06128 -0.00007 -0.00002 -0.00022 -0.00024 2.06104 R3 2.05982 -0.00008 -0.00001 -0.00023 -0.00025 2.05957 R4 2.86232 -0.00004 -0.00008 -0.00029 -0.00037 2.86195 R5 2.05971 -0.00005 -0.00001 -0.00015 -0.00016 2.05955 R6 2.06111 -0.00008 -0.00002 -0.00025 -0.00027 2.06084 R7 2.06111 -0.00008 -0.00002 -0.00024 -0.00026 2.06085 R8 2.85942 -0.00025 -0.00009 -0.00108 -0.00117 2.85825 R9 2.05974 -0.00008 -0.00001 -0.00024 -0.00026 2.05948 R10 2.06120 -0.00007 -0.00002 -0.00021 -0.00023 2.06098 R11 2.05991 -0.00007 -0.00001 -0.00020 -0.00022 2.05969 R12 2.86237 -0.00003 -0.00008 -0.00027 -0.00035 2.86202 R13 2.06708 -0.00010 0.00001 -0.00024 -0.00024 2.06685 R14 2.06704 -0.00010 0.00001 -0.00024 -0.00024 2.06680 R15 2.76078 0.00015 0.00000 0.00046 0.00046 2.76124 R16 2.88134 0.00046 0.00004 0.00173 0.00177 2.88311 R17 2.19169 -0.00026 -0.00001 -0.00021 -0.00022 2.19147 A1 1.92190 -0.00002 -0.00001 -0.00018 -0.00019 1.92171 A2 1.92343 -0.00004 0.00000 -0.00030 -0.00030 1.92313 A3 1.88957 0.00002 0.00004 0.00014 0.00018 1.88976 A4 1.92486 -0.00003 -0.00001 -0.00016 -0.00017 1.92469 A5 1.89950 0.00002 0.00001 0.00017 0.00018 1.89967 A6 1.90396 0.00006 -0.00002 0.00034 0.00031 1.90428 A7 1.91907 0.00001 0.00000 -0.00005 -0.00005 1.91902 A8 1.91918 0.00001 0.00000 -0.00004 -0.00005 1.91914 A9 1.89272 -0.00004 -0.00002 -0.00034 -0.00036 1.89236 A10 1.92595 0.00001 0.00003 0.00027 0.00030 1.92624 A11 1.90335 0.00001 0.00000 0.00008 0.00008 1.90342 A12 1.90310 0.00001 0.00000 0.00008 0.00008 1.90318 A13 1.92502 -0.00003 -0.00001 -0.00015 -0.00016 1.92486 A14 1.92332 -0.00005 0.00000 -0.00033 -0.00033 1.92299 A15 1.90362 0.00007 -0.00003 0.00043 0.00041 1.90402 A16 1.92148 -0.00002 -0.00001 -0.00021 -0.00021 1.92126 A17 1.90014 0.00002 0.00001 0.00013 0.00014 1.90028 A18 1.88966 0.00002 0.00004 0.00014 0.00018 1.88984 A19 1.89843 -0.00005 -0.00014 -0.00069 -0.00083 1.89760 A20 1.92220 0.00000 0.00012 0.00022 0.00034 1.92254 A21 1.88197 0.00004 -0.00001 0.00018 0.00016 1.88213 A22 1.92260 0.00001 0.00011 0.00036 0.00047 1.92307 A23 1.88217 0.00005 -0.00002 0.00023 0.00021 1.88238 A24 1.95493 -0.00005 -0.00006 -0.00031 -0.00038 1.95455 A25 1.91023 -0.00001 0.00003 -0.00019 -0.00016 1.91007 A26 1.91374 0.00003 -0.00002 0.00038 0.00036 1.91411 A27 1.92300 -0.00001 -0.00004 -0.00002 -0.00007 1.92294 A28 1.91053 -0.00002 0.00003 -0.00019 -0.00017 1.91036 A29 1.88254 0.00000 0.00005 -0.00012 -0.00007 1.88247 A30 1.92349 0.00001 -0.00004 0.00012 0.00008 1.92357 A31 3.13517 -0.00007 0.00005 -0.00133 -0.00129 3.13389 A32 3.14508 0.00004 -0.00003 0.00079 0.00075 3.14583 D1 -1.04642 0.00001 -0.00018 0.00300 0.00282 -1.04360 D2 1.04951 0.00000 -0.00014 0.00288 0.00275 1.05225 D3 -3.11369 0.00002 -0.00023 0.00327 0.00304 -3.11065 D4 1.04247 0.00000 -0.00015 0.00297 0.00281 1.04529 D5 3.13840 -0.00001 -0.00012 0.00285 0.00273 3.14114 D6 -1.02479 0.00001 -0.00021 0.00324 0.00303 -1.02176 D7 -3.13975 0.00001 -0.00018 0.00308 0.00290 -3.13685 D8 -1.04382 0.00000 -0.00014 0.00296 0.00282 -1.04100 D9 1.07617 0.00002 -0.00023 0.00335 0.00312 1.07929 D10 1.04945 0.00001 0.00002 0.00029 0.00031 1.04976 D11 -1.04844 -0.00001 0.00001 0.00005 0.00006 -1.04838 D12 -3.14147 0.00000 0.00002 0.00008 0.00010 -3.14137 D13 3.13900 0.00000 0.00001 0.00007 0.00008 3.13908 D14 1.04111 -0.00002 -0.00001 -0.00016 -0.00017 1.04094 D15 -1.05192 -0.00001 0.00000 -0.00013 -0.00013 -1.05205 D16 -1.04010 0.00002 0.00004 0.00050 0.00053 -1.03957 D17 -3.13799 0.00000 0.00002 0.00026 0.00028 -3.13771 D18 1.05217 0.00001 0.00003 0.00029 0.00032 1.05249 D19 1.04650 -0.00001 0.00019 -0.00421 -0.00402 1.04248 D20 -3.14094 -0.00002 0.00023 -0.00432 -0.00409 3.13816 D21 -1.07320 -0.00002 0.00028 -0.00450 -0.00423 -1.07742 D22 -3.13535 0.00000 0.00016 -0.00405 -0.00389 -3.13923 D23 -1.03960 -0.00001 0.00020 -0.00416 -0.00396 -1.04356 D24 1.02814 -0.00001 0.00025 -0.00435 -0.00410 1.02405 D25 -1.04653 0.00000 0.00018 -0.00414 -0.00396 -1.05050 D26 1.04921 -0.00001 0.00022 -0.00425 -0.00403 1.04518 D27 3.11695 -0.00002 0.00027 -0.00444 -0.00417 3.11278 D28 1.05888 -0.00001 0.00011 0.00214 0.00225 1.06113 D29 -1.02530 0.00001 0.00007 0.00245 0.00252 -1.02278 D30 -3.11013 0.00002 0.00004 0.00268 0.00272 -3.10741 D31 3.10612 -0.00002 -0.00007 0.00155 0.00147 3.10759 D32 1.02194 0.00000 -0.00011 0.00185 0.00174 1.02368 D33 -1.06288 0.00002 -0.00015 0.00209 0.00194 -1.06095 D34 -1.05877 -0.00001 0.00002 0.00194 0.00196 -1.05681 D35 3.14023 0.00001 -0.00002 0.00225 0.00223 -3.14073 D36 1.05540 0.00003 -0.00006 0.00249 0.00243 1.05783 Item Value Threshold Converged? Maximum Force 0.000461 0.000450 NO RMS Force 0.000075 0.000300 YES Maximum Displacement 0.006628 0.001800 NO RMS Displacement 0.002169 0.001200 NO Predicted change in Energy=-1.267848D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.321708 2.705915 -1.259438 2 1 0 -0.082602 2.186229 -2.127963 3 1 0 -0.035086 3.736366 -1.239435 4 1 0 1.411141 2.683786 -1.281376 5 6 0 -1.675537 2.016415 0.021838 6 1 0 -2.047356 1.503821 -0.865184 7 1 0 -2.018147 1.501659 0.920141 8 1 0 -2.017450 3.051983 0.024100 9 6 0 0.321473 0.561244 -0.021722 10 1 0 1.410904 0.553413 -0.050219 11 1 0 -0.036820 0.062003 0.879301 12 1 0 -0.081341 0.069702 -0.907216 13 6 0 0.342742 2.715794 1.233494 14 1 0 -0.057541 3.733532 1.218429 15 1 0 -0.057107 2.194156 2.107679 16 6 0 1.802417 2.749725 1.290629 17 7 0 2.961309 2.771631 1.327158 18 7 0 -0.163551 1.995966 -0.012783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089898 0.000000 3 H 1.090657 1.787363 0.000000 4 H 1.089878 1.787608 1.789206 0.000000 5 C 2.471045 2.681031 2.690747 3.416333 0.000000 6 H 2.685690 2.433218 3.028787 3.677871 1.089867 7 H 3.416975 3.675039 3.686491 4.243126 1.090552 8 H 2.690519 3.020686 2.448401 3.687149 1.090556 9 C 2.476198 2.690745 3.419264 2.698016 2.471330 10 H 2.698485 3.035403 3.692738 2.460536 3.416385 11 H 3.419505 3.682129 4.241461 3.693083 2.690792 12 H 2.690005 2.443341 3.681975 3.033304 2.682219 13 C 2.493040 3.429395 2.701796 2.732594 2.455746 14 H 2.709179 3.686884 2.457969 3.083507 2.645417 15 H 3.426787 4.235726 3.685386 3.725746 2.646061 16 C 2.949112 3.944312 3.278888 2.602433 3.774087 17 N 3.696253 4.641762 4.061588 3.035653 4.875915 18 N 1.514481 2.125263 2.133114 2.135903 1.512520 6 7 8 9 10 6 H 0.000000 7 H 1.785565 0.000000 8 H 1.785644 1.790641 0.000000 9 C 2.685374 2.691712 3.417081 0.000000 10 H 3.677908 3.687704 4.242875 1.089832 0.000000 11 H 3.027263 2.449477 3.687038 1.090622 1.789244 12 H 2.433861 3.023402 3.675578 1.089942 1.787517 13 C 3.403805 2.673221 2.673230 2.493613 2.732176 14 H 3.643133 2.985667 2.394196 3.427103 3.725447 15 H 3.643565 2.394885 2.986656 2.709994 3.082793 16 C 4.584818 4.036290 4.035696 2.950408 2.602872 17 N 5.612524 5.154946 5.154085 3.697840 3.036678 18 N 2.125444 2.134060 2.133887 1.514515 2.135713 11 12 13 14 15 11 H 0.000000 12 H 1.787089 0.000000 13 C 2.704094 3.429911 0.000000 14 H 3.687216 4.235869 1.093729 0.000000 15 H 2.460772 3.688290 1.093702 1.777764 0.000000 16 C 3.282656 3.944818 1.461187 2.105358 2.105719 17 N 4.065887 4.642259 2.620837 3.170257 3.170729 18 N 2.133562 2.125385 1.525677 2.132195 2.132362 16 17 18 16 C 0.000000 17 N 1.159674 0.000000 18 N 2.476301 3.487384 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4739408 1.7490285 1.7327391 Standard basis: 6-31+G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 188 basis functions, 301 primitive gaussians, 188 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.6407357456 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 188 RedAO= T NBF= 188 NBsUse= 188 1.00D-06 NBFU= 188 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=161481468. SCF Done: E(RB3LYP) = -306.398584997 A.U. after 8 cycles Convg = 0.5951D-08 -V/T = 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040550 0.000021723 0.000024341 2 1 -0.000006827 -0.000026428 -0.000011199 3 1 -0.000008607 0.000011827 -0.000006966 4 1 0.000005840 0.000008025 -0.000011310 5 6 0.000020483 0.000008834 0.000022684 6 1 -0.000035532 -0.000007140 -0.000002877 7 1 -0.000032298 -0.000002874 0.000006371 8 1 -0.000032411 0.000000234 -0.000003806 9 6 0.000045592 0.000028209 0.000056008 10 1 0.000017212 -0.000006248 0.000012621 11 1 -0.000008799 -0.000008722 0.000011845 12 1 0.000002241 -0.000000676 -0.000022680 13 6 0.000005326 0.000089907 0.000146063 14 1 0.000026659 -0.000012667 -0.000062216 15 1 0.000025480 -0.000034735 -0.000040939 16 6 -0.000080589 -0.000029814 -0.000019214 17 7 0.000015083 0.000006658 0.000003029 18 7 0.000000598 -0.000046112 -0.000101755 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146063 RMS 0.000037047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000081047 RMS 0.000022492 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -9.55D-07 DEPred=-1.27D-06 R= 7.53D-01 SS= 1.41D+00 RLast= 1.66D-02 DXNew= 8.4853D-01 4.9877D-02 Trust test= 7.53D-01 RLast= 1.66D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00229 0.00230 0.00232 0.00308 0.04422 Eigenvalues --- 0.04773 0.04915 0.05044 0.05178 0.05486 Eigenvalues --- 0.05722 0.05806 0.05820 0.05875 0.05887 Eigenvalues --- 0.05898 0.05925 0.14159 0.14363 0.15044 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16086 0.16334 0.16776 Eigenvalues --- 0.21755 0.25316 0.28379 0.28529 0.29662 Eigenvalues --- 0.33195 0.36699 0.37217 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37233 Eigenvalues --- 0.37247 0.38107 1.36053 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.07943925D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.79727 0.22235 -0.01962 Iteration 1 RMS(Cart)= 0.00134951 RMS(Int)= 0.00000078 Iteration 2 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05961 0.00002 0.00003 -0.00001 0.00003 2.05964 R2 2.06104 0.00002 0.00004 -0.00002 0.00001 2.06106 R3 2.05957 0.00000 0.00004 -0.00005 -0.00001 2.05956 R4 2.86195 0.00002 0.00002 0.00001 0.00003 2.86198 R5 2.05955 0.00001 0.00002 -0.00001 0.00002 2.05957 R6 2.06084 0.00002 0.00004 -0.00003 0.00001 2.06086 R7 2.06085 0.00001 0.00004 -0.00004 0.00000 2.06085 R8 2.85825 0.00008 0.00017 -0.00007 0.00010 2.85835 R9 2.05948 0.00001 0.00004 -0.00004 0.00001 2.05949 R10 2.06098 0.00001 0.00003 -0.00002 0.00001 2.06099 R11 2.05969 0.00002 0.00003 -0.00001 0.00003 2.05972 R12 2.86202 0.00000 0.00001 -0.00003 -0.00002 2.86200 R13 2.06685 -0.00002 0.00005 -0.00013 -0.00008 2.06677 R14 2.06680 -0.00002 0.00005 -0.00013 -0.00008 2.06672 R15 2.76124 -0.00006 -0.00010 -0.00003 -0.00013 2.76112 R16 2.88311 0.00002 -0.00033 0.00060 0.00027 2.88338 R17 2.19147 0.00002 0.00004 -0.00005 -0.00001 2.19146 A1 1.92171 0.00001 0.00003 -0.00006 -0.00002 1.92169 A2 1.92313 0.00000 0.00006 -0.00011 -0.00005 1.92308 A3 1.88976 -0.00002 -0.00001 -0.00011 -0.00012 1.88964 A4 1.92469 -0.00001 0.00002 -0.00004 -0.00002 1.92467 A5 1.89967 0.00000 -0.00003 0.00006 0.00003 1.89971 A6 1.90428 0.00003 -0.00008 0.00026 0.00018 1.90446 A7 1.91902 -0.00003 0.00001 -0.00016 -0.00016 1.91886 A8 1.91914 -0.00003 0.00001 -0.00016 -0.00015 1.91899 A9 1.89236 0.00004 0.00006 0.00011 0.00017 1.89253 A10 1.92624 -0.00003 -0.00004 -0.00009 -0.00013 1.92611 A11 1.90342 0.00003 -0.00002 0.00015 0.00014 1.90356 A12 1.90318 0.00003 -0.00002 0.00016 0.00015 1.90333 A13 1.92486 -0.00001 0.00002 -0.00004 -0.00002 1.92485 A14 1.92299 0.00000 0.00007 -0.00012 -0.00006 1.92293 A15 1.90402 0.00001 -0.00010 0.00022 0.00012 1.90415 A16 1.92126 0.00001 0.00004 -0.00004 -0.00001 1.92126 A17 1.90028 0.00000 -0.00002 0.00007 0.00004 1.90032 A18 1.88984 -0.00002 -0.00001 -0.00008 -0.00008 1.88975 A19 1.89760 0.00006 0.00006 0.00041 0.00047 1.89807 A20 1.92254 0.00004 0.00002 0.00011 0.00013 1.92266 A21 1.88213 -0.00003 -0.00004 -0.00003 -0.00007 1.88206 A22 1.92307 0.00002 -0.00001 -0.00005 -0.00006 1.92301 A23 1.88238 -0.00003 -0.00006 -0.00009 -0.00015 1.88223 A24 1.95455 -0.00006 0.00003 -0.00033 -0.00030 1.95425 A25 1.91007 0.00000 0.00005 0.00009 0.00014 1.91022 A26 1.91411 0.00001 -0.00009 0.00021 0.00013 1.91423 A27 1.92294 0.00000 -0.00002 -0.00004 -0.00006 1.92288 A28 1.91036 0.00002 0.00005 0.00011 0.00016 1.91053 A29 1.88247 0.00000 0.00005 -0.00014 -0.00009 1.88238 A30 1.92357 -0.00003 -0.00005 -0.00024 -0.00029 1.92328 A31 3.13389 0.00000 0.00030 -0.00046 -0.00017 3.13372 A32 3.14583 0.00000 -0.00018 0.00030 0.00012 3.14595 D1 -1.04360 -0.00001 -0.00070 0.00015 -0.00056 -1.04415 D2 1.05225 0.00002 -0.00066 0.00047 -0.00019 1.05207 D3 -3.11065 -0.00001 -0.00078 0.00029 -0.00050 -3.11114 D4 1.04529 -0.00002 -0.00068 0.00005 -0.00063 1.04465 D5 3.14114 0.00001 -0.00064 0.00038 -0.00026 3.14087 D6 -1.02176 -0.00001 -0.00077 0.00019 -0.00057 -1.02234 D7 -3.13685 -0.00001 -0.00072 0.00019 -0.00053 -3.13737 D8 -1.04100 0.00002 -0.00068 0.00052 -0.00016 -1.04115 D9 1.07929 -0.00001 -0.00080 0.00034 -0.00047 1.07882 D10 1.04976 0.00001 -0.00005 0.00036 0.00031 1.05007 D11 -1.04838 -0.00001 0.00000 -0.00003 -0.00003 -1.04842 D12 -3.14137 0.00001 -0.00001 0.00028 0.00027 -3.14109 D13 3.13908 0.00001 -0.00001 0.00031 0.00030 3.13938 D14 1.04094 -0.00001 0.00003 -0.00007 -0.00004 1.04089 D15 -1.05205 0.00001 0.00003 0.00023 0.00026 -1.05179 D16 -1.03957 0.00000 -0.00008 0.00039 0.00031 -1.03926 D17 -3.13771 -0.00002 -0.00004 0.00001 -0.00003 -3.13774 D18 1.05249 0.00001 -0.00004 0.00031 0.00027 1.05276 D19 1.04248 0.00000 0.00095 0.00041 0.00136 1.04384 D20 3.13816 0.00001 0.00100 0.00072 0.00172 3.13987 D21 -1.07742 0.00000 0.00106 0.00047 0.00153 -1.07589 D22 -3.13923 0.00000 0.00091 0.00053 0.00144 -3.13779 D23 -1.04356 0.00002 0.00095 0.00084 0.00180 -1.04176 D24 1.02405 0.00001 0.00102 0.00059 0.00161 1.02566 D25 -1.05050 0.00000 0.00094 0.00047 0.00141 -1.04909 D26 1.04518 0.00002 0.00098 0.00078 0.00177 1.04694 D27 3.11278 0.00001 0.00105 0.00053 0.00158 3.11436 D28 1.06113 -0.00002 -0.00037 -0.00184 -0.00222 1.05891 D29 -1.02278 -0.00002 -0.00046 -0.00184 -0.00230 -1.02509 D30 -3.10741 -0.00003 -0.00052 -0.00176 -0.00228 -3.10969 D31 3.10759 0.00002 -0.00035 -0.00143 -0.00178 3.10581 D32 1.02368 0.00002 -0.00044 -0.00143 -0.00187 1.02181 D33 -1.06095 0.00001 -0.00050 -0.00134 -0.00185 -1.06279 D34 -1.05681 -0.00001 -0.00039 -0.00175 -0.00214 -1.05895 D35 -3.14073 -0.00001 -0.00047 -0.00176 -0.00223 3.14023 D36 1.05783 -0.00002 -0.00054 -0.00167 -0.00220 1.05563 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.006787 0.001800 NO RMS Displacement 0.001349 0.001200 NO Predicted change in Energy=-2.250184D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.321153 2.706301 -1.259750 2 1 0 -0.082808 2.186073 -2.128132 3 1 0 -0.036466 3.736479 -1.240005 4 1 0 1.410594 2.685058 -1.281840 5 6 0 -1.675650 2.016095 0.022187 6 1 0 -2.047774 1.503122 -0.864499 7 1 0 -2.017889 1.501499 0.920731 8 1 0 -2.018098 3.051489 0.024264 9 6 0 0.322172 0.561739 -0.021614 10 1 0 1.411645 0.554353 -0.048736 11 1 0 -0.037046 0.062047 0.878796 12 1 0 -0.079270 0.070266 -0.907788 13 6 0 0.342772 2.716335 1.233256 14 1 0 -0.056025 3.734593 1.216992 15 1 0 -0.058249 2.195623 2.107406 16 6 0 1.802401 2.748035 1.291116 17 7 0 2.961309 2.768039 1.328025 18 7 0 -0.163615 1.996195 -0.012975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089912 0.000000 3 H 1.090664 1.787366 0.000000 4 H 1.089871 1.787581 1.789195 0.000000 5 C 2.471228 2.681401 2.690683 3.416562 0.000000 6 H 2.686201 2.433984 3.028902 3.678512 1.089876 7 H 3.417187 3.675424 3.686456 4.243421 1.090559 8 H 2.690714 3.021109 2.448357 3.687290 1.090557 9 C 2.476313 2.690703 3.419367 2.698391 2.471510 10 H 2.699371 3.036410 3.693518 2.461798 3.416593 11 H 3.419615 3.681738 4.241553 3.693805 2.690187 12 H 2.689404 2.442517 3.681483 3.032614 2.683195 13 C 2.493120 3.429464 2.702135 2.732568 2.455819 14 H 2.708117 3.686256 2.457075 3.081664 2.646503 15 H 3.426730 4.235620 3.685088 3.726128 2.645062 16 C 2.950043 3.944752 3.281009 2.603378 3.773957 17 N 3.697406 4.642236 4.064395 3.036939 4.875656 18 N 1.514496 2.125199 2.133156 2.136044 1.512574 6 7 8 9 10 6 H 0.000000 7 H 1.785480 0.000000 8 H 1.785559 1.790565 0.000000 9 C 2.685758 2.692034 3.417283 0.000000 10 H 3.678751 3.687635 4.243130 1.089835 0.000000 11 H 3.026351 2.448983 3.686673 1.090628 1.789242 12 H 2.435150 3.024921 3.676339 1.089956 1.787495 13 C 3.403993 2.673241 2.673517 2.493473 2.731329 14 H 3.644054 2.987205 2.395613 3.426979 3.724252 15 H 3.642799 2.393783 2.985464 2.710540 3.082743 16 C 4.584793 4.035549 4.036485 2.948598 2.600026 17 N 5.612315 5.153875 5.155059 3.695177 3.032711 18 N 2.125621 2.134212 2.134042 1.514506 2.135798 11 12 13 14 15 11 H 0.000000 12 H 1.787102 0.000000 13 C 2.704653 3.429849 0.000000 14 H 3.688134 4.235861 1.093688 0.000000 15 H 2.462129 3.689035 1.093662 1.777997 0.000000 16 C 3.281479 3.942881 1.461120 2.105359 2.105589 17 N 4.063784 4.639177 2.620762 3.170309 3.170619 18 N 2.133590 2.125325 1.525818 2.132234 2.132344 16 17 18 16 C 0.000000 17 N 1.159668 0.000000 18 N 2.476113 3.487001 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4736477 1.7492809 1.7330047 Standard basis: 6-31+G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 188 basis functions, 301 primitive gaussians, 188 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.6446458876 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 188 RedAO= T NBF= 188 NBsUse= 188 1.00D-06 NBFU= 188 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=161481468. SCF Done: E(RB3LYP) = -306.398585175 A.U. after 8 cycles Convg = 0.3508D-08 -V/T = 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004291 0.000001047 0.000010292 2 1 -0.000001428 -0.000015165 -0.000010903 3 1 -0.000009163 0.000004869 -0.000000620 4 1 0.000014113 -0.000005481 0.000007340 5 6 0.000009048 -0.000001345 -0.000005623 6 1 -0.000010771 -0.000009339 -0.000011886 7 1 -0.000007498 -0.000005894 0.000006759 8 1 -0.000007409 0.000010437 -0.000001835 9 6 0.000001598 -0.000005116 0.000001142 10 1 0.000007455 0.000004852 0.000001557 11 1 -0.000005414 0.000000019 0.000014375 12 1 -0.000003876 -0.000007857 -0.000008836 13 6 -0.000004620 0.000036183 0.000058346 14 1 0.000004292 0.000000992 -0.000029819 15 1 0.000008179 -0.000019240 -0.000013842 16 6 -0.000044377 0.000014271 -0.000014112 17 7 0.000030077 0.000010458 0.000007841 18 7 0.000015504 -0.000013691 -0.000010177 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058346 RMS 0.000015144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000033042 RMS 0.000009657 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.77D-07 DEPred=-2.25D-07 R= 7.88D-01 Trust test= 7.88D-01 RLast= 8.11D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00251 0.00421 0.04404 Eigenvalues --- 0.04750 0.05032 0.05046 0.05180 0.05442 Eigenvalues --- 0.05709 0.05786 0.05809 0.05821 0.05874 Eigenvalues --- 0.05899 0.05909 0.12871 0.14555 0.14671 Eigenvalues --- 0.15938 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16087 0.16151 0.17046 Eigenvalues --- 0.21680 0.25204 0.28317 0.28602 0.29564 Eigenvalues --- 0.32741 0.36587 0.37216 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37243 Eigenvalues --- 0.37265 0.38013 1.36704 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-2.07006891D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.77748 0.17252 0.04837 0.00163 Iteration 1 RMS(Cart)= 0.00076535 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05964 0.00001 0.00001 0.00003 0.00003 2.05967 R2 2.06106 0.00001 0.00001 0.00001 0.00002 2.06108 R3 2.05956 0.00001 0.00002 0.00000 0.00002 2.05958 R4 2.86198 -0.00001 0.00002 -0.00004 -0.00003 2.86196 R5 2.05957 0.00001 0.00001 0.00003 0.00003 2.05960 R6 2.06086 0.00001 0.00001 0.00001 0.00002 2.06088 R7 2.06085 0.00001 0.00001 0.00001 0.00003 2.06088 R8 2.85835 0.00002 0.00004 0.00002 0.00006 2.85841 R9 2.05949 0.00001 0.00001 0.00000 0.00001 2.05950 R10 2.06099 0.00001 0.00001 0.00001 0.00002 2.06101 R11 2.05972 0.00002 0.00001 0.00003 0.00004 2.05975 R12 2.86200 0.00001 0.00003 -0.00002 0.00000 2.86200 R13 2.06677 0.00000 0.00003 -0.00006 -0.00003 2.06674 R14 2.06672 0.00000 0.00003 -0.00006 -0.00003 2.06669 R15 2.76112 -0.00001 0.00001 -0.00005 -0.00005 2.76107 R16 2.88338 0.00002 -0.00015 0.00030 0.00015 2.88352 R17 2.19146 0.00003 0.00001 0.00000 0.00001 2.19147 A1 1.92169 0.00000 0.00001 0.00000 0.00002 1.92171 A2 1.92308 0.00000 0.00003 -0.00003 0.00000 1.92307 A3 1.88964 0.00000 0.00001 -0.00004 -0.00003 1.88961 A4 1.92467 0.00001 0.00001 0.00002 0.00003 1.92471 A5 1.89971 -0.00001 -0.00002 0.00001 -0.00001 1.89970 A6 1.90446 -0.00001 -0.00005 0.00005 -0.00001 1.90445 A7 1.91886 -0.00001 0.00004 -0.00010 -0.00006 1.91880 A8 1.91899 0.00000 0.00004 -0.00009 -0.00006 1.91893 A9 1.89253 0.00001 -0.00002 0.00012 0.00011 1.89263 A10 1.92611 0.00000 0.00001 -0.00008 -0.00006 1.92605 A11 1.90356 0.00000 -0.00003 0.00008 0.00005 1.90360 A12 1.90333 0.00000 -0.00004 0.00007 0.00003 1.90336 A13 1.92485 0.00001 0.00001 0.00002 0.00003 1.92487 A14 1.92293 0.00000 0.00003 -0.00004 -0.00001 1.92292 A15 1.90415 0.00000 -0.00005 0.00007 0.00002 1.90417 A16 1.92126 0.00000 0.00001 -0.00001 0.00000 1.92126 A17 1.90032 -0.00001 -0.00002 0.00000 -0.00001 1.90031 A18 1.88975 0.00000 0.00001 -0.00004 -0.00003 1.88972 A19 1.89807 0.00003 -0.00005 0.00038 0.00033 1.89840 A20 1.92266 0.00000 -0.00005 0.00001 -0.00005 1.92262 A21 1.88206 -0.00003 0.00001 -0.00017 -0.00016 1.88190 A22 1.92301 0.00001 -0.00002 0.00007 0.00006 1.92307 A23 1.88223 -0.00002 0.00002 -0.00011 -0.00009 1.88214 A24 1.95425 0.00001 0.00009 -0.00017 -0.00008 1.95417 A25 1.91022 0.00001 -0.00003 0.00007 0.00004 1.91026 A26 1.91423 0.00000 -0.00005 0.00008 0.00003 1.91427 A27 1.92288 -0.00001 0.00002 -0.00011 -0.00009 1.92279 A28 1.91053 0.00000 -0.00003 0.00007 0.00004 1.91057 A29 1.88238 -0.00001 0.00002 -0.00008 -0.00006 1.88232 A30 1.92328 0.00001 0.00006 -0.00002 0.00004 1.92332 A31 3.13372 0.00001 0.00010 0.00000 0.00010 3.13382 A32 3.14595 -0.00001 -0.00006 0.00000 -0.00006 3.14589 D1 -1.04415 0.00000 -0.00001 -0.00063 -0.00063 -1.04479 D2 1.05207 -0.00001 -0.00009 -0.00045 -0.00054 1.05153 D3 -3.11114 0.00000 -0.00003 -0.00050 -0.00053 -3.11167 D4 1.04465 0.00000 0.00001 -0.00065 -0.00064 1.04401 D5 3.14087 -0.00001 -0.00007 -0.00047 -0.00054 3.14033 D6 -1.02234 0.00000 -0.00001 -0.00052 -0.00053 -1.02287 D7 -3.13737 0.00000 -0.00002 -0.00059 -0.00061 -3.13798 D8 -1.04115 -0.00001 -0.00010 -0.00042 -0.00052 -1.04167 D9 1.07882 0.00001 -0.00004 -0.00047 -0.00051 1.07831 D10 1.05007 0.00000 -0.00009 -0.00013 -0.00022 1.04985 D11 -1.04842 0.00000 0.00000 -0.00031 -0.00031 -1.04872 D12 -3.14109 -0.00001 -0.00007 -0.00028 -0.00034 -3.14144 D13 3.13938 0.00000 -0.00007 -0.00013 -0.00020 3.13918 D14 1.04089 0.00001 0.00002 -0.00031 -0.00029 1.04060 D15 -1.05179 -0.00001 -0.00005 -0.00027 -0.00033 -1.05211 D16 -1.03926 0.00000 -0.00010 -0.00013 -0.00023 -1.03949 D17 -3.13774 0.00000 -0.00001 -0.00031 -0.00032 -3.13807 D18 1.05276 -0.00001 -0.00008 -0.00028 -0.00036 1.05241 D19 1.04384 0.00000 -0.00011 0.00020 0.00009 1.04393 D20 3.13987 0.00000 -0.00019 0.00037 0.00018 3.14005 D21 -1.07589 0.00000 -0.00015 0.00030 0.00016 -1.07574 D22 -3.13779 0.00000 -0.00014 0.00027 0.00013 -3.13766 D23 -1.04176 0.00000 -0.00021 0.00044 0.00022 -1.04154 D24 1.02566 0.00000 -0.00017 0.00037 0.00020 1.02585 D25 -1.04909 0.00000 -0.00013 0.00023 0.00011 -1.04898 D26 1.04694 0.00000 -0.00021 0.00041 0.00020 1.04715 D27 3.11436 0.00000 -0.00016 0.00034 0.00018 3.11454 D28 1.05891 0.00000 0.00037 0.00074 0.00111 1.06002 D29 -1.02509 0.00000 0.00038 0.00077 0.00115 -1.02394 D30 -3.10969 0.00000 0.00037 0.00075 0.00112 -3.10858 D31 3.10581 0.00001 0.00033 0.00104 0.00136 3.10718 D32 1.02181 0.00001 0.00034 0.00107 0.00140 1.02322 D33 -1.06279 0.00001 0.00032 0.00105 0.00137 -1.06142 D34 -1.05895 0.00001 0.00038 0.00095 0.00132 -1.05763 D35 3.14023 0.00001 0.00039 0.00098 0.00136 -3.14159 D36 1.05563 0.00001 0.00037 0.00096 0.00133 1.05695 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.003540 0.001800 NO RMS Displacement 0.000765 0.001200 YES Predicted change in Energy=-5.479733D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.321533 2.706121 -1.259527 2 1 0 -0.081974 2.185711 -2.128033 3 1 0 -0.036320 3.736234 -1.240006 4 1 0 1.410997 2.685076 -1.281158 5 6 0 -1.675675 2.016363 0.022115 6 1 0 -2.047982 1.503817 -0.864761 7 1 0 -2.018205 1.501579 0.920455 8 1 0 -2.017848 3.051861 0.024530 9 6 0 0.321812 0.561440 -0.021560 10 1 0 1.411294 0.553754 -0.048395 11 1 0 -0.037816 0.061748 0.878702 12 1 0 -0.079530 0.070181 -0.907921 13 6 0 0.342812 2.716063 1.233454 14 1 0 -0.056755 3.734007 1.217592 15 1 0 -0.057333 2.194533 2.107498 16 6 0 1.802423 2.748920 1.290495 17 7 0 2.961337 2.769913 1.326866 18 7 0 -0.163613 1.996021 -0.012913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089930 0.000000 3 H 1.090675 1.787399 0.000000 4 H 1.089882 1.787603 1.789232 0.000000 5 C 2.471277 2.681734 2.690426 3.416613 0.000000 6 H 2.686258 2.434342 3.028412 3.678763 1.089893 7 H 3.417253 3.675637 3.686346 4.243488 1.090570 8 H 2.690919 3.021812 2.448239 3.687321 1.090571 9 C 2.476331 2.690451 3.419383 2.698656 2.471570 10 H 2.699463 3.036120 3.693737 2.462161 3.416661 11 H 3.419628 3.681524 4.241552 3.694036 2.690137 12 H 2.689360 2.442161 3.681316 3.032928 2.683332 13 C 2.493091 3.429477 2.702313 2.732262 2.455852 14 H 2.708463 3.686606 2.457684 3.081932 2.645821 15 H 3.426677 4.235612 3.685521 3.725535 2.645675 16 C 2.949148 3.943918 3.280122 2.602055 3.773935 17 N 3.696222 4.641052 4.063072 3.035217 4.875663 18 N 1.514482 2.125178 2.133144 2.136034 1.512604 6 7 8 9 10 6 H 0.000000 7 H 1.785466 0.000000 8 H 1.785550 1.790547 0.000000 9 C 2.686073 2.692013 3.417357 0.000000 10 H 3.679085 3.687615 4.243215 1.089840 0.000000 11 H 3.026548 2.448836 3.686586 1.090640 1.789273 12 H 2.435566 3.024950 3.676542 1.089975 1.787508 13 C 3.404107 2.673451 2.673383 2.493572 2.731368 14 H 3.643478 2.986522 2.394705 3.426951 3.724500 15 H 3.643364 2.394635 2.986200 2.709914 3.081703 16 C 4.584870 4.036085 4.035953 2.949367 2.600838 17 N 5.612443 5.154578 5.154402 3.696309 3.034030 18 N 2.125737 2.134282 2.134102 1.514508 2.135819 11 12 13 14 15 11 H 0.000000 12 H 1.787129 0.000000 13 C 2.704831 3.429949 0.000000 14 H 3.687911 4.235794 1.093671 0.000000 15 H 2.461522 3.688647 1.093646 1.778177 0.000000 16 C 3.282825 3.943402 1.461095 2.105292 2.105595 17 N 4.065701 4.640010 2.620744 3.170220 3.170617 18 N 2.133591 2.125316 1.525895 2.132172 2.132333 16 17 18 16 C 0.000000 17 N 1.159675 0.000000 18 N 2.476091 3.487009 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4735644 1.7492837 1.7330051 Standard basis: 6-31+G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 188 basis functions, 301 primitive gaussians, 188 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.6431025071 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 188 RedAO= T NBF= 188 NBsUse= 188 1.00D-06 NBFU= 188 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=161481468. SCF Done: E(RB3LYP) = -306.398585210 A.U. after 7 cycles Convg = 0.9195D-08 -V/T = 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008817 -0.000007788 -0.000011388 2 1 0.000000020 -0.000004085 -0.000004385 3 1 -0.000002543 -0.000000102 -0.000001902 4 1 0.000003607 -0.000005649 0.000003358 5 6 -0.000000327 -0.000007006 -0.000008238 6 1 0.000005574 -0.000009272 -0.000006973 7 1 0.000003695 -0.000003048 0.000005529 8 1 0.000002185 0.000002860 -0.000005615 9 6 -0.000006903 -0.000001636 -0.000002120 10 1 0.000008371 0.000008174 0.000002453 11 1 -0.000000317 0.000002584 0.000006808 12 1 0.000002080 -0.000005580 0.000002671 13 6 -0.000008828 0.000004791 0.000000248 14 1 -0.000002745 0.000006486 -0.000006620 15 1 -0.000003585 0.000000248 0.000001617 16 6 -0.000012016 0.000003581 0.000009466 17 7 0.000015087 0.000008064 0.000004651 18 7 0.000005460 0.000007376 0.000010442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015087 RMS 0.000006099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000020399 RMS 0.000005201 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -3.56D-08 DEPred=-5.48D-08 R= 6.50D-01 Trust test= 6.50D-01 RLast= 4.36D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00303 0.00497 0.04635 Eigenvalues --- 0.04784 0.05031 0.05047 0.05154 0.05420 Eigenvalues --- 0.05755 0.05787 0.05811 0.05821 0.05874 Eigenvalues --- 0.05906 0.05916 0.11907 0.14534 0.14846 Eigenvalues --- 0.15921 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16033 0.16081 0.16195 0.17112 Eigenvalues --- 0.21728 0.25268 0.28306 0.28646 0.30312 Eigenvalues --- 0.32526 0.36678 0.37215 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37241 0.37253 Eigenvalues --- 0.37278 0.37644 1.36494 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-5.32508397D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.71127 0.25483 0.03244 -0.00744 0.00890 Iteration 1 RMS(Cart)= 0.00028040 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05967 0.00000 -0.00001 0.00002 0.00001 2.05968 R2 2.06108 0.00000 0.00000 0.00001 0.00001 2.06109 R3 2.05958 0.00000 0.00000 0.00001 0.00001 2.05959 R4 2.86196 0.00000 0.00003 -0.00003 0.00000 2.86196 R5 2.05960 0.00001 -0.00001 0.00002 0.00001 2.05961 R6 2.06088 0.00001 0.00000 0.00001 0.00001 2.06089 R7 2.06088 0.00000 0.00000 0.00001 0.00001 2.06089 R8 2.85841 -0.00001 0.00001 -0.00002 -0.00001 2.85840 R9 2.05950 0.00001 0.00000 0.00001 0.00001 2.05951 R10 2.06101 0.00000 0.00000 0.00001 0.00001 2.06102 R11 2.05975 0.00000 -0.00001 0.00002 0.00001 2.05977 R12 2.86200 0.00000 0.00003 -0.00003 -0.00001 2.86200 R13 2.06674 0.00000 0.00001 0.00000 0.00001 2.06674 R14 2.06669 0.00000 0.00001 0.00000 0.00001 2.06670 R15 2.76107 0.00001 0.00002 0.00001 0.00003 2.76109 R16 2.88352 0.00001 -0.00007 0.00008 0.00002 2.88354 R17 2.19147 0.00002 0.00000 0.00001 0.00001 2.19148 A1 1.92171 0.00000 0.00000 0.00001 0.00000 1.92171 A2 1.92307 0.00000 0.00000 0.00001 0.00001 1.92309 A3 1.88961 0.00000 0.00000 0.00002 0.00002 1.88963 A4 1.92471 0.00000 0.00000 0.00003 0.00002 1.92473 A5 1.89970 0.00000 0.00000 -0.00001 -0.00002 1.89968 A6 1.90445 -0.00001 0.00000 -0.00005 -0.00005 1.90441 A7 1.91880 0.00001 0.00002 0.00000 0.00003 1.91883 A8 1.91893 0.00001 0.00002 0.00001 0.00003 1.91896 A9 1.89263 -0.00001 -0.00003 0.00002 -0.00001 1.89262 A10 1.92605 0.00001 0.00001 0.00000 0.00001 1.92606 A11 1.90360 -0.00001 -0.00002 -0.00001 -0.00003 1.90357 A12 1.90336 -0.00001 -0.00001 -0.00001 -0.00003 1.90333 A13 1.92487 0.00001 0.00000 0.00003 0.00003 1.92490 A14 1.92292 0.00000 0.00001 0.00001 0.00001 1.92293 A15 1.90417 -0.00001 0.00000 -0.00005 -0.00005 1.90412 A16 1.92126 0.00000 0.00000 0.00001 0.00001 1.92127 A17 1.90031 0.00000 0.00000 -0.00001 -0.00001 1.90030 A18 1.88972 0.00000 0.00000 0.00002 0.00002 1.88974 A19 1.89840 0.00000 -0.00006 0.00011 0.00005 1.89844 A20 1.92262 -0.00001 -0.00003 0.00002 -0.00001 1.92261 A21 1.88190 0.00000 0.00005 -0.00007 -0.00002 1.88188 A22 1.92307 -0.00001 -0.00005 0.00002 -0.00004 1.92303 A23 1.88214 -0.00001 0.00004 -0.00008 -0.00004 1.88210 A24 1.95417 0.00002 0.00006 0.00001 0.00006 1.95423 A25 1.91026 0.00000 -0.00003 -0.00001 -0.00004 1.91022 A26 1.91427 0.00000 -0.00001 -0.00002 -0.00002 1.91424 A27 1.92279 0.00001 0.00004 0.00003 0.00007 1.92286 A28 1.91057 0.00000 -0.00003 -0.00001 -0.00004 1.91053 A29 1.88232 0.00000 0.00001 -0.00001 -0.00001 1.88231 A30 1.92332 0.00000 0.00001 0.00002 0.00004 1.92336 A31 3.13382 0.00000 -0.00004 0.00012 0.00009 3.13390 A32 3.14589 0.00000 0.00002 -0.00007 -0.00005 3.14584 D1 -1.04479 0.00000 0.00026 0.00002 0.00028 -1.04451 D2 1.05153 0.00000 0.00020 -0.00001 0.00020 1.05172 D3 -3.11167 0.00000 0.00024 0.00003 0.00027 -3.11140 D4 1.04401 0.00000 0.00025 0.00003 0.00028 1.04430 D5 3.14033 0.00000 0.00020 0.00000 0.00020 3.14053 D6 -1.02287 0.00000 0.00024 0.00004 0.00028 -1.02260 D7 -3.13798 0.00000 0.00025 0.00002 0.00027 -3.13771 D8 -1.04167 0.00000 0.00020 0.00000 0.00019 -1.04148 D9 1.07831 0.00000 0.00023 0.00003 0.00027 1.07858 D10 1.04985 0.00000 0.00004 0.00009 0.00014 1.04999 D11 -1.04872 0.00000 0.00009 0.00013 0.00021 -1.04851 D12 -3.14144 0.00000 0.00008 0.00011 0.00019 -3.14124 D13 3.13918 0.00000 0.00005 0.00010 0.00015 3.13932 D14 1.04060 0.00000 0.00009 0.00013 0.00022 1.04082 D15 -1.05211 0.00000 0.00008 0.00012 0.00020 -1.05191 D16 -1.03949 0.00000 0.00004 0.00008 0.00013 -1.03936 D17 -3.13807 0.00000 0.00009 0.00012 0.00020 -3.13786 D18 1.05241 0.00000 0.00008 0.00010 0.00018 1.05259 D19 1.04393 0.00000 -0.00013 -0.00007 -0.00020 1.04373 D20 3.14005 0.00000 -0.00018 -0.00010 -0.00028 3.13977 D21 -1.07574 0.00000 -0.00018 -0.00011 -0.00029 -1.07603 D22 -3.13766 0.00000 -0.00013 -0.00007 -0.00021 -3.13787 D23 -1.04154 0.00000 -0.00019 -0.00010 -0.00029 -1.04183 D24 1.02585 -0.00001 -0.00019 -0.00011 -0.00030 1.02555 D25 -1.04898 0.00000 -0.00013 -0.00006 -0.00020 -1.04918 D26 1.04715 0.00000 -0.00019 -0.00009 -0.00028 1.04687 D27 3.11454 0.00000 -0.00019 -0.00010 -0.00029 3.11425 D28 1.06002 0.00000 -0.00029 -0.00012 -0.00040 1.05962 D29 -1.02394 0.00000 -0.00028 -0.00011 -0.00039 -1.02433 D30 -3.10858 0.00000 -0.00026 -0.00010 -0.00037 -3.10894 D31 3.10718 0.00000 -0.00031 -0.00007 -0.00038 3.10679 D32 1.02322 0.00000 -0.00031 -0.00007 -0.00037 1.02284 D33 -1.06142 0.00000 -0.00028 -0.00006 -0.00034 -1.06177 D34 -1.05763 -0.00001 -0.00032 -0.00010 -0.00042 -1.05805 D35 -3.14159 0.00000 -0.00031 -0.00009 -0.00041 3.14119 D36 1.05695 0.00000 -0.00029 -0.00009 -0.00038 1.05658 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001228 0.001800 YES RMS Displacement 0.000280 0.001200 YES Predicted change in Energy=-1.120056D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0899 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0907 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0899 -DE/DX = 0.0 ! ! R4 R(1,18) 1.5145 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0899 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0906 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0906 -DE/DX = 0.0 ! ! R8 R(5,18) 1.5126 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0898 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0906 -DE/DX = 0.0 ! ! R11 R(9,12) 1.09 -DE/DX = 0.0 ! ! R12 R(9,18) 1.5145 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0937 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0936 -DE/DX = 0.0 ! ! R15 R(13,16) 1.4611 -DE/DX = 0.0 ! ! R16 R(13,18) 1.5259 -DE/DX = 0.0 ! ! R17 R(16,17) 1.1597 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.1056 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.1841 -DE/DX = 0.0 ! ! A3 A(2,1,18) 108.2666 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.2776 -DE/DX = 0.0 ! ! A5 A(3,1,18) 108.8446 -DE/DX = 0.0 ! ! A6 A(4,1,18) 109.117 -DE/DX = 0.0 ! ! A7 A(6,5,7) 109.9391 -DE/DX = 0.0 ! ! A8 A(6,5,8) 109.9467 -DE/DX = 0.0 ! ! A9 A(6,5,18) 108.4399 -DE/DX = 0.0 ! ! A10 A(7,5,8) 110.3543 -DE/DX = 0.0 ! ! A11 A(7,5,18) 109.0685 -DE/DX = 0.0 ! ! A12 A(8,5,18) 109.0543 -DE/DX = 0.0 ! ! A13 A(10,9,11) 110.2872 -DE/DX = 0.0 ! ! A14 A(10,9,12) 110.175 -DE/DX = 0.0 ! ! A15 A(10,9,18) 109.1009 -DE/DX = 0.0 ! ! A16 A(11,9,12) 110.0801 -DE/DX = 0.0 ! ! A17 A(11,9,18) 108.8798 -DE/DX = 0.0 ! ! A18 A(12,9,18) 108.2731 -DE/DX = 0.0 ! ! A19 A(14,13,15) 108.7701 -DE/DX = 0.0 ! ! A20 A(14,13,16) 110.1579 -DE/DX = 0.0 ! ! A21 A(14,13,18) 107.8249 -DE/DX = 0.0 ! ! A22 A(15,13,16) 110.1838 -DE/DX = 0.0 ! ! A23 A(15,13,18) 107.8387 -DE/DX = 0.0 ! ! A24 A(16,13,18) 111.9656 -DE/DX = 0.0 ! ! A25 A(1,18,5) 109.4497 -DE/DX = 0.0 ! ! A26 A(1,18,9) 109.6793 -DE/DX = 0.0 ! ! A27 A(1,18,13) 110.1678 -DE/DX = 0.0 ! ! A28 A(5,18,9) 109.4675 -DE/DX = 0.0 ! ! A29 A(5,18,13) 107.8488 -DE/DX = 0.0 ! ! A30 A(9,18,13) 110.1981 -DE/DX = 0.0 ! ! A31 L(13,16,17,4,-1) 179.5545 -DE/DX = 0.0 ! ! A32 L(13,16,17,4,-2) 180.2462 -DE/DX = 0.0 ! ! D1 D(2,1,18,5) -59.8619 -DE/DX = 0.0 ! ! D2 D(2,1,18,9) 60.2481 -DE/DX = 0.0 ! ! D3 D(2,1,18,13) -178.2858 -DE/DX = 0.0 ! ! D4 D(3,1,18,5) 59.8176 -DE/DX = 0.0 ! ! D5 D(3,1,18,9) 179.9276 -DE/DX = 0.0 ! ! D6 D(3,1,18,13) -58.6063 -DE/DX = 0.0 ! ! D7 D(4,1,18,5) -179.7933 -DE/DX = 0.0 ! ! D8 D(4,1,18,9) -59.6833 -DE/DX = 0.0 ! ! D9 D(4,1,18,13) 61.7829 -DE/DX = 0.0 ! ! D10 D(6,5,18,1) 60.1521 -DE/DX = 0.0 ! ! D11 D(6,5,18,9) -60.0874 -DE/DX = 0.0 ! ! D12 D(6,5,18,13) -179.991 -DE/DX = 0.0 ! ! D13 D(7,5,18,1) 179.8617 -DE/DX = 0.0 ! ! D14 D(7,5,18,9) 59.6221 -DE/DX = 0.0 ! ! D15 D(7,5,18,13) -60.2815 -DE/DX = 0.0 ! ! D16 D(8,5,18,1) -59.5584 -DE/DX = 0.0 ! ! D17 D(8,5,18,9) -179.7979 -DE/DX = 0.0 ! ! D18 D(8,5,18,13) 60.2985 -DE/DX = 0.0 ! ! D19 D(10,9,18,1) 59.8127 -DE/DX = 0.0 ! ! D20 D(10,9,18,5) 179.9119 -DE/DX = 0.0 ! ! D21 D(10,9,18,13) -61.6352 -DE/DX = 0.0 ! ! D22 D(11,9,18,1) -179.7749 -DE/DX = 0.0 ! ! D23 D(11,9,18,5) -59.6758 -DE/DX = 0.0 ! ! D24 D(11,9,18,13) 58.7771 -DE/DX = 0.0 ! ! D25 D(12,9,18,1) -60.1021 -DE/DX = 0.0 ! ! D26 D(12,9,18,5) 59.997 -DE/DX = 0.0 ! ! D27 D(12,9,18,13) 178.4499 -DE/DX = 0.0 ! ! D28 D(14,13,18,1) 60.7349 -DE/DX = 0.0 ! ! D29 D(14,13,18,5) -58.6672 -DE/DX = 0.0 ! ! D30 D(14,13,18,9) -178.1083 -DE/DX = 0.0 ! ! D31 D(15,13,18,1) 178.0281 -DE/DX = 0.0 ! ! D32 D(15,13,18,5) 58.626 -DE/DX = 0.0 ! ! D33 D(15,13,18,9) -60.8152 -DE/DX = 0.0 ! ! D34 D(16,13,18,1) -60.5978 -DE/DX = 0.0 ! ! D35 D(16,13,18,5) 180.0001 -DE/DX = 0.0 ! ! D36 D(16,13,18,9) 60.559 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.321533 2.706121 -1.259527 2 1 0 -0.081974 2.185711 -2.128033 3 1 0 -0.036320 3.736234 -1.240006 4 1 0 1.410997 2.685076 -1.281158 5 6 0 -1.675675 2.016363 0.022115 6 1 0 -2.047982 1.503817 -0.864761 7 1 0 -2.018205 1.501579 0.920455 8 1 0 -2.017848 3.051861 0.024530 9 6 0 0.321812 0.561440 -0.021560 10 1 0 1.411294 0.553754 -0.048395 11 1 0 -0.037816 0.061748 0.878702 12 1 0 -0.079530 0.070181 -0.907921 13 6 0 0.342812 2.716063 1.233454 14 1 0 -0.056755 3.734007 1.217592 15 1 0 -0.057333 2.194533 2.107498 16 6 0 1.802423 2.748920 1.290495 17 7 0 2.961337 2.769913 1.326866 18 7 0 -0.163613 1.996021 -0.012913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089930 0.000000 3 H 1.090675 1.787399 0.000000 4 H 1.089882 1.787603 1.789232 0.000000 5 C 2.471277 2.681734 2.690426 3.416613 0.000000 6 H 2.686258 2.434342 3.028412 3.678763 1.089893 7 H 3.417253 3.675637 3.686346 4.243488 1.090570 8 H 2.690919 3.021812 2.448239 3.687321 1.090571 9 C 2.476331 2.690451 3.419383 2.698656 2.471570 10 H 2.699463 3.036120 3.693737 2.462161 3.416661 11 H 3.419628 3.681524 4.241552 3.694036 2.690137 12 H 2.689360 2.442161 3.681316 3.032928 2.683332 13 C 2.493091 3.429477 2.702313 2.732262 2.455852 14 H 2.708463 3.686606 2.457684 3.081932 2.645821 15 H 3.426677 4.235612 3.685521 3.725535 2.645675 16 C 2.949148 3.943918 3.280122 2.602055 3.773935 17 N 3.696222 4.641052 4.063072 3.035217 4.875663 18 N 1.514482 2.125178 2.133144 2.136034 1.512604 6 7 8 9 10 6 H 0.000000 7 H 1.785466 0.000000 8 H 1.785550 1.790547 0.000000 9 C 2.686073 2.692013 3.417357 0.000000 10 H 3.679085 3.687615 4.243215 1.089840 0.000000 11 H 3.026548 2.448836 3.686586 1.090640 1.789273 12 H 2.435566 3.024950 3.676542 1.089975 1.787508 13 C 3.404107 2.673451 2.673383 2.493572 2.731368 14 H 3.643478 2.986522 2.394705 3.426951 3.724500 15 H 3.643364 2.394635 2.986200 2.709914 3.081703 16 C 4.584870 4.036085 4.035953 2.949367 2.600838 17 N 5.612443 5.154578 5.154402 3.696309 3.034030 18 N 2.125737 2.134282 2.134102 1.514508 2.135819 11 12 13 14 15 11 H 0.000000 12 H 1.787129 0.000000 13 C 2.704831 3.429949 0.000000 14 H 3.687911 4.235794 1.093671 0.000000 15 H 2.461522 3.688647 1.093646 1.778177 0.000000 16 C 3.282825 3.943402 1.461095 2.105292 2.105595 17 N 4.065701 4.640010 2.620744 3.170220 3.170617 18 N 2.133591 2.125316 1.525895 2.132172 2.132333 16 17 18 16 C 0.000000 17 N 1.159675 0.000000 18 N 2.476091 3.487009 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4735644 1.7492837 1.7330051 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.67125 -14.52202 -10.47441 -10.43184 -10.42655 Alpha occ. eigenvalues -- -10.42654 -10.40861 -1.21714 -1.08486 -0.97577 Alpha occ. eigenvalues -- -0.94235 -0.93981 -0.83834 -0.74720 -0.72617 Alpha occ. eigenvalues -- -0.72059 -0.67187 -0.65486 -0.61961 -0.61118 Alpha occ. eigenvalues -- -0.60315 -0.59573 -0.59412 -0.59354 -0.53199 Alpha occ. eigenvalues -- -0.51456 -0.50602 Alpha virt. eigenvalues -- -0.19077 -0.15958 -0.15026 -0.12604 -0.12056 Alpha virt. eigenvalues -- -0.12007 -0.11565 -0.10983 -0.10167 -0.09306 Alpha virt. eigenvalues -- -0.07704 -0.07475 -0.06281 -0.04150 -0.04147 Alpha virt. eigenvalues -- -0.03693 -0.03098 -0.03048 -0.02316 -0.01082 Alpha virt. eigenvalues -- -0.00542 -0.00103 -0.00020 0.00380 0.00796 Alpha virt. eigenvalues -- 0.01078 0.01287 0.02811 0.06653 0.06679 Alpha virt. eigenvalues -- 0.08392 0.09086 0.09296 0.10773 0.11051 Alpha virt. eigenvalues -- 0.11707 0.11950 0.12992 0.13968 0.14913 Alpha virt. eigenvalues -- 0.15150 0.19320 0.19667 0.20096 0.21727 Alpha virt. eigenvalues -- 0.33641 0.37565 0.40468 0.45283 0.46589 Alpha virt. eigenvalues -- 0.46826 0.47629 0.50737 0.51651 0.54240 Alpha virt. eigenvalues -- 0.59785 0.59860 0.61870 0.63030 0.66323 Alpha virt. eigenvalues -- 0.67551 0.71769 0.72711 0.73657 0.75373 Alpha virt. eigenvalues -- 0.75755 0.78108 0.80207 0.80396 0.81124 Alpha virt. eigenvalues -- 0.81202 0.84386 0.87398 0.89978 0.91489 Alpha virt. eigenvalues -- 0.92735 0.94394 0.95415 0.97959 1.03141 Alpha virt. eigenvalues -- 1.03552 1.06287 1.13797 1.25933 1.26175 Alpha virt. eigenvalues -- 1.27180 1.28504 1.29261 1.36046 1.36750 Alpha virt. eigenvalues -- 1.38268 1.50832 1.53362 1.60738 1.63833 Alpha virt. eigenvalues -- 1.64542 1.66114 1.66184 1.74303 1.75872 Alpha virt. eigenvalues -- 1.76215 1.76273 1.78987 1.81495 1.82646 Alpha virt. eigenvalues -- 1.82849 1.84062 1.86587 1.86848 1.89455 Alpha virt. eigenvalues -- 1.91485 1.92522 1.93511 1.94773 1.96042 Alpha virt. eigenvalues -- 1.99652 2.01186 2.09229 2.17622 2.17931 Alpha virt. eigenvalues -- 2.20428 2.21927 2.22084 2.33303 2.39768 Alpha virt. eigenvalues -- 2.41737 2.46358 2.47432 2.51146 2.53090 Alpha virt. eigenvalues -- 2.54493 2.54979 2.55707 2.66083 2.67419 Alpha virt. eigenvalues -- 2.68343 2.71563 2.71730 2.76132 2.79507 Alpha virt. eigenvalues -- 2.81292 2.83349 3.05483 3.07671 3.08877 Alpha virt. eigenvalues -- 3.09306 3.16276 3.20379 3.21685 3.24754 Alpha virt. eigenvalues -- 3.25315 3.25638 3.31311 3.31324 3.97173 Alpha virt. eigenvalues -- 4.08709 4.20827 4.38581 4.39112 4.42328 Alpha virt. eigenvalues -- 4.62055 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.388900 0.404178 0.394402 0.397624 -0.165118 -0.021205 2 H 0.404178 0.466449 -0.020400 -0.019135 -0.012340 0.001184 3 H 0.394402 -0.020400 0.469608 -0.020540 -0.023641 -0.000272 4 H 0.397624 -0.019135 -0.020540 0.445975 0.019236 0.000098 5 C -0.165118 -0.012340 -0.023641 0.019236 5.329969 0.419367 6 H -0.021205 0.001184 -0.000272 0.000098 0.419367 0.460270 7 H 0.022008 0.000108 0.000060 -0.000145 0.391153 -0.020915 8 H -0.020759 -0.000286 0.000929 0.000117 0.391033 -0.020920 9 C -0.163940 -0.024212 0.023717 -0.019250 -0.165111 -0.021133 10 H -0.019308 -0.000345 0.000092 0.001008 0.019233 0.000098 11 H 0.023683 0.000113 -0.000161 0.000092 -0.023557 -0.000276 12 H -0.024164 0.001306 0.000114 -0.000353 -0.012392 0.001181 13 C -0.224215 0.028237 -0.050023 0.012469 -0.017287 0.025724 14 H -0.021236 0.000078 0.001302 -0.000135 -0.011532 0.000069 15 H 0.019729 -0.000127 0.000021 0.000035 -0.011537 0.000070 16 C 0.071774 -0.006582 0.025721 -0.027166 -0.073763 -0.012037 17 N -0.016923 0.000255 -0.001849 0.006085 0.010154 0.000025 18 N 0.198611 -0.032065 -0.010701 -0.026164 0.114268 -0.029571 7 8 9 10 11 12 1 C 0.022008 -0.020759 -0.163940 -0.019308 0.023683 -0.024164 2 H 0.000108 -0.000286 -0.024212 -0.000345 0.000113 0.001306 3 H 0.000060 0.000929 0.023717 0.000092 -0.000161 0.000114 4 H -0.000145 0.000117 -0.019250 0.001008 0.000092 -0.000353 5 C 0.391153 0.391033 -0.165111 0.019233 -0.023557 -0.012392 6 H -0.020915 -0.020920 -0.021133 0.000098 -0.000276 0.001181 7 H 0.471320 -0.021342 -0.020788 0.000117 0.000929 -0.000279 8 H -0.021342 0.471343 0.022006 -0.000145 0.000061 0.000107 9 C -0.020788 0.022006 5.389195 0.397675 0.394414 0.404121 10 H 0.000117 -0.000145 0.397675 0.445972 -0.020525 -0.019139 11 H 0.000929 0.000061 0.394414 -0.020525 0.469471 -0.020419 12 H -0.000279 0.000107 0.404121 -0.019139 -0.020419 0.466390 13 C -0.024946 -0.024959 -0.223586 0.012531 -0.049939 0.028190 14 H -0.000422 0.001926 0.019734 0.000037 0.000019 -0.000127 15 H 0.001930 -0.000424 -0.021166 -0.000137 0.001292 0.000077 16 C 0.009899 0.009882 0.071067 -0.027209 0.025672 -0.006552 17 N -0.000069 -0.000069 -0.016950 0.006101 -0.001838 0.000253 18 N -0.019536 -0.019417 0.198706 -0.026185 -0.010749 -0.031979 13 14 15 16 17 18 1 C -0.224215 -0.021236 0.019729 0.071774 -0.016923 0.198611 2 H 0.028237 0.000078 -0.000127 -0.006582 0.000255 -0.032065 3 H -0.050023 0.001302 0.000021 0.025721 -0.001849 -0.010701 4 H 0.012469 -0.000135 0.000035 -0.027166 0.006085 -0.026164 5 C -0.017287 -0.011532 -0.011537 -0.073763 0.010154 0.114268 6 H 0.025724 0.000069 0.000070 -0.012037 0.000025 -0.029571 7 H -0.024946 -0.000422 0.001930 0.009899 -0.000069 -0.019536 8 H -0.024959 0.001926 -0.000424 0.009882 -0.000069 -0.019417 9 C -0.223586 0.019734 -0.021166 0.071067 -0.016950 0.198706 10 H 0.012531 0.000037 -0.000137 -0.027209 0.006101 -0.026185 11 H -0.049939 0.000019 0.001292 0.025672 -0.001838 -0.010749 12 H 0.028190 -0.000127 0.000077 -0.006552 0.000253 -0.031979 13 C 5.571827 0.376748 0.376612 -0.020352 -0.010434 0.101196 14 H 0.376748 0.450211 -0.020346 -0.019817 -0.001693 -0.015819 15 H 0.376612 -0.020346 0.450136 -0.019622 -0.001688 -0.015882 16 C -0.020352 -0.019817 -0.019622 5.515145 0.361275 -0.023927 17 N -0.010434 -0.001693 -0.001688 0.361275 7.053773 0.015446 18 N 0.101196 -0.015819 -0.015882 -0.023927 0.015446 7.257014 Mulliken atomic charges: 1 1 C -0.244043 2 H 0.213584 3 H 0.211621 4 H 0.230148 5 C -0.178137 6 H 0.218243 7 H 0.210920 8 H 0.210917 9 C -0.244500 10 H 0.230128 11 H 0.211718 12 H 0.213664 13 C 0.112210 14 H 0.241004 15 H 0.241028 16 C 0.146594 17 N -0.401855 18 N -0.623245 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.411310 5 C 0.461943 9 C 0.411011 13 C 0.594242 16 C 0.146594 17 N -0.401855 18 N -0.623245 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 1765.7726 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6629 Y= 9.4323 Z= -0.3317 Tot= 10.1240 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.5124 YY= -16.4692 ZZ= -35.0160 XY= -9.4962 XZ= -3.7369 YZ= -0.6870 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.1799 YY= 15.8633 ZZ= -2.6835 XY= -9.4962 XZ= -3.7369 YZ= -0.6870 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -98.4521 YYY= -196.7136 ZZZ= -37.5060 XYY= -44.4670 XXY= -106.4210 XXZ= -26.3627 XZZ= -24.2203 YZZ= -76.2949 YYZ= -13.9219 XYZ= -10.1711 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -690.5403 YYYY= -1167.8912 ZZZZ= -281.8224 XXXY= -280.3910 XXXZ= -143.9495 YYYX= -245.0744 YYYZ= -106.8604 ZZZX= -103.7572 ZZZY= -105.0978 XXYY= -385.4073 XXZZ= -163.9579 YYZZ= -248.2792 XXYZ= -72.1667 YYXZ= -60.3437 ZZXY= -65.7168 N-N= 3.156431025071D+02 E-N=-1.329389968538D+03 KE= 3.034006091473D+02 1\1\GINC-CX1-15-36-2\FOpt\RB3LYP\6-31+G(d,p)\C5H11N2(1+)\SCAN-USER-1\2 1-Nov-2012\0\\# opt b3lyp/6-31+g(d,p) nosymm geom=connectivity\\[N(CH3 )3(CHCN)]+_OPT\\1,1\C,0.3215333017,2.7061208511,-1.2595265149\H,-0.081 974484,2.1857110457,-2.12803288\H,-0.0363196956,3.7362335393,-1.240006 1483\H,1.4109970736,2.6850759081,-1.2811581584\C,-1.6756746478,2.01636 25459,0.022115298\H,-2.0479824252,1.5038166732,-0.8647614646\H,-2.0182 049969,1.5015789591,0.9204552413\H,-2.0178484776,3.0518610923,0.024529 5714\C,0.3218118176,0.5614399527,-0.0215600018\H,1.4112940845,0.553754 3359,-0.0483953998\H,-0.037815776,0.0617484644,0.8787016335\H,-0.07952 98906,0.0701807897,-0.9079207187\C,0.3428116766,2.7160625089,1.2334541 508\H,-0.0567548203,3.7340072835,1.2175921685\H,-0.057332825,2.1945333 085,2.1074978545\C,1.8024227638,2.7489197742,1.290494856\N,2.961336910 4,2.7699129718,1.326866221\N,-0.163613229,1.9960205056,-0.0129125883\\ Version=EM64L-G09RevC.01\HF=-306.3985852\RMSD=9.195e-09\RMSF=6.099e-06 \Dipole=-2.2193042,-0.3822987,-0.6618903\Quadrupole=-9.7989003,11.7940 021,-1.9951018,-7.0602053,-2.7783118,-0.5108019\PG=C01 [X(C5H11N2)]\\@ Discoveries are often made by not following instructions, by going off the main road, by trying the untried. -- Frank Tyger Job cpu time: 0 days 0 hours 26 minutes 55.8 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 21 21:12:18 2012.