Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/88896/Gau-25683.inp" -scrdir="/home/scan-user-1/run/88896/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 25684. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 2-Mar-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6624372.cx1b/rwf ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) nosymm geom=connectivity int=ultrafine sc f=conver=9 ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=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=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7/30=1/1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -2.90052 -0.11414 0.00005 H -3.25337 0.91733 0.00199 H -3.25357 -0.62817 -0.89415 H -3.25348 -0.63149 0.89237 C -0.88799 0.59957 -1.23117 C -0.88786 0.59498 1.23371 C -0.88807 -1.53739 -0.0027 H -1.2567 0.08002 -2.11581 H -1.2565 1.6255 -1.21962 H 0.20212 0.59395 -1.22171 H -1.25645 0.07213 2.11645 H -1.25639 1.62094 1.22602 H 0.20204 -1.52646 -0.00272 H -1.25667 -2.04368 0.88963 H -1.25674 -2.04035 -0.89689 N -1.39108 -0.11426 -0.00003 C 0.65206 0.58712 1.22014 N 1.812 0.5812 1.20992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0902 estimate D2E/DX2 ! ! R2 R(1,3) 1.0902 estimate D2E/DX2 ! ! R3 R(1,4) 1.0902 estimate D2E/DX2 ! ! R4 R(1,16) 1.5094 estimate D2E/DX2 ! ! R5 R(5,8) 1.0902 estimate D2E/DX2 ! ! R6 R(5,9) 1.0902 estimate D2E/DX2 ! ! R7 R(5,10) 1.0902 estimate D2E/DX2 ! ! R8 R(5,16) 1.5094 estimate D2E/DX2 ! ! R9 R(6,11) 1.0902 estimate D2E/DX2 ! ! R10 R(6,12) 1.0902 estimate D2E/DX2 ! ! R11 R(6,16) 1.5094 estimate D2E/DX2 ! ! R12 R(6,17) 1.54 estimate D2E/DX2 ! ! R13 R(7,13) 1.0902 estimate D2E/DX2 ! ! R14 R(7,14) 1.0902 estimate D2E/DX2 ! ! R15 R(7,15) 1.0902 estimate D2E/DX2 ! ! R16 R(7,16) 1.5094 estimate D2E/DX2 ! ! R17 R(17,18) 1.16 estimate D2E/DX2 ! ! A1 A(2,1,3) 110.0449 estimate D2E/DX2 ! ! A2 A(2,1,4) 110.045 estimate D2E/DX2 ! ! A3 A(2,1,16) 108.8898 estimate D2E/DX2 ! ! A4 A(3,1,4) 110.0457 estimate D2E/DX2 ! ! A5 A(3,1,16) 108.8915 estimate D2E/DX2 ! ! A6 A(4,1,16) 108.8916 estimate D2E/DX2 ! ! A7 A(8,5,9) 110.0455 estimate D2E/DX2 ! ! A8 A(8,5,10) 110.046 estimate D2E/DX2 ! ! A9 A(8,5,16) 108.8904 estimate D2E/DX2 ! ! A10 A(9,5,10) 110.046 estimate D2E/DX2 ! ! A11 A(9,5,16) 108.8891 estimate D2E/DX2 ! ! A12 A(10,5,16) 108.8913 estimate D2E/DX2 ! ! A13 A(11,6,12) 110.0456 estimate D2E/DX2 ! ! A14 A(11,6,16) 108.8905 estimate D2E/DX2 ! ! A15 A(11,6,17) 110.046 estimate D2E/DX2 ! ! A16 A(12,6,16) 108.8891 estimate D2E/DX2 ! ! A17 A(12,6,17) 110.0458 estimate D2E/DX2 ! ! A18 A(16,6,17) 108.8914 estimate D2E/DX2 ! ! A19 A(13,7,14) 110.0462 estimate D2E/DX2 ! ! A20 A(13,7,15) 110.0464 estimate D2E/DX2 ! ! A21 A(13,7,16) 108.8915 estimate D2E/DX2 ! ! A22 A(14,7,15) 110.0461 estimate D2E/DX2 ! ! A23 A(14,7,16) 108.8889 estimate D2E/DX2 ! ! A24 A(15,7,16) 108.8893 estimate D2E/DX2 ! ! A25 A(1,16,5) 109.4697 estimate D2E/DX2 ! ! A26 A(1,16,6) 109.4698 estimate D2E/DX2 ! ! A27 A(1,16,7) 109.4708 estimate D2E/DX2 ! ! A28 A(5,16,6) 109.4712 estimate D2E/DX2 ! ! A29 A(5,16,7) 109.473 estimate D2E/DX2 ! ! A30 A(6,16,7) 109.4728 estimate D2E/DX2 ! ! A31 L(6,17,18,10,-1) 180.0 estimate D2E/DX2 ! ! A32 L(6,17,18,10,-2) 180.0 estimate D2E/DX2 ! ! D1 D(2,1,16,5) -59.9989 estimate D2E/DX2 ! ! D2 D(2,1,16,6) 59.9994 estimate D2E/DX2 ! ! D3 D(2,1,16,7) -179.9998 estimate D2E/DX2 ! ! D4 D(3,1,16,5) 60.0004 estimate D2E/DX2 ! ! D5 D(3,1,16,6) 179.9987 estimate D2E/DX2 ! ! D6 D(3,1,16,7) -60.0006 estimate D2E/DX2 ! ! D7 D(4,1,16,5) -179.9983 estimate D2E/DX2 ! ! D8 D(4,1,16,6) -60.0 estimate D2E/DX2 ! ! D9 D(4,1,16,7) 60.0008 estimate D2E/DX2 ! ! D10 D(8,5,16,1) -59.9982 estimate D2E/DX2 ! ! D11 D(8,5,16,6) -179.9956 estimate D2E/DX2 ! ! D12 D(8,5,16,7) 60.0014 estimate D2E/DX2 ! ! D13 D(9,5,16,1) 60.0008 estimate D2E/DX2 ! ! D14 D(9,5,16,6) -59.9966 estimate D2E/DX2 ! ! D15 D(9,5,16,7) -179.9996 estimate D2E/DX2 ! ! D16 D(10,5,16,1) -179.9991 estimate D2E/DX2 ! ! D17 D(10,5,16,6) 60.0035 estimate D2E/DX2 ! ! D18 D(10,5,16,7) -59.9994 estimate D2E/DX2 ! ! D19 D(11,6,16,1) 59.9994 estimate D2E/DX2 ! ! D20 D(11,6,16,5) 179.9967 estimate D2E/DX2 ! ! D21 D(11,6,16,7) -60.0002 estimate D2E/DX2 ! ! D22 D(12,6,16,1) -59.9997 estimate D2E/DX2 ! ! D23 D(12,6,16,5) 59.9976 estimate D2E/DX2 ! ! D24 D(12,6,16,7) -179.9993 estimate D2E/DX2 ! ! D25 D(17,6,16,1) -179.9996 estimate D2E/DX2 ! ! D26 D(17,6,16,5) -60.0023 estimate D2E/DX2 ! ! D27 D(17,6,16,7) 60.0008 estimate D2E/DX2 ! ! D28 D(13,7,16,1) -179.999 estimate D2E/DX2 ! ! D29 D(13,7,16,5) 60.002 estimate D2E/DX2 ! ! D30 D(13,7,16,6) -60.0 estimate D2E/DX2 ! ! D31 D(14,7,16,1) -59.9986 estimate D2E/DX2 ! ! D32 D(14,7,16,5) -179.9976 estimate D2E/DX2 ! ! D33 D(14,7,16,6) 60.0004 estimate D2E/DX2 ! ! D34 D(15,7,16,1) 60.0003 estimate D2E/DX2 ! ! D35 D(15,7,16,5) -59.9987 estimate D2E/DX2 ! ! D36 D(15,7,16,6) 179.9992 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 -2.900515 -0.114143 0.000051 2 1 0 -3.253372 0.917328 0.001986 3 1 0 -3.253574 -0.628166 -0.894151 4 1 0 -3.253481 -0.631487 0.892372 5 6 0 -0.887989 0.599568 -1.231168 6 6 0 -0.887857 0.594977 1.233706 7 6 0 -0.888067 -1.537394 -0.002704 8 1 0 -1.256695 0.080021 -2.115808 9 1 0 -1.256501 1.625497 -1.219615 10 1 0 0.202117 0.593948 -1.221714 11 1 0 -1.256451 0.072127 2.116445 12 1 0 -1.256385 1.620936 1.226024 13 1 0 0.202044 -1.526458 -0.002723 14 1 0 -1.256674 -2.043677 0.889626 15 1 0 -1.256741 -2.040350 -0.896886 16 7 0 -1.391084 -0.114261 -0.000029 17 6 0 0.652063 0.587117 1.220142 18 7 0 1.812003 0.581197 1.209925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090158 0.000000 3 H 1.090169 1.786509 0.000000 4 H 1.090168 1.786509 1.786526 0.000000 5 C 2.464862 2.686387 2.686430 3.408881 0.000000 6 C 2.464863 2.686393 3.408881 2.686429 2.464878 7 C 2.464873 3.408863 2.686447 2.686450 2.464900 8 H 2.686392 3.028672 2.445711 3.680020 1.090166 9 H 2.686394 2.445671 3.028733 3.679999 1.090167 10 H 3.408875 3.680003 3.680035 4.232282 1.090161 11 H 2.686404 3.028695 3.680027 2.445722 3.408881 12 H 2.686386 2.445668 3.679995 3.028717 2.686392 13 H 3.408887 4.232258 3.680064 3.680057 2.686491 14 H 2.686384 3.679981 3.028719 2.445716 3.408877 15 H 2.686403 3.679995 2.445734 3.028747 2.686427 16 N 1.509431 2.128919 2.128948 2.128949 1.509424 17 C 3.821152 4.104311 4.604471 4.104352 2.894967 18 N 4.914786 5.218249 5.616918 5.218292 3.639949 6 7 8 9 10 6 C 0.000000 7 C 2.464897 0.000000 8 H 3.408880 2.686471 0.000000 9 H 2.686383 3.408885 1.786521 0.000000 10 H 2.686472 2.686467 1.786521 1.786523 0.000000 11 H 1.090166 2.686458 4.232260 3.679980 3.680085 12 H 1.090167 3.408882 3.679981 2.445643 3.028754 13 H 2.686471 1.090166 3.028832 3.680082 2.445825 14 H 2.686431 1.090159 3.680044 4.232226 3.680067 15 H 3.408878 1.090159 2.445760 3.680026 3.028747 16 N 1.509423 1.509417 2.128926 2.128911 2.128935 17 C 1.540000 2.894979 3.876734 3.266996 2.482974 18 N 2.700000 3.639955 4.552865 4.050795 2.916293 11 12 13 14 15 11 H 0.000000 12 H 1.786521 0.000000 13 H 3.028788 3.680071 0.000000 14 H 2.445754 3.680021 1.786522 0.000000 15 H 3.680044 4.232229 1.786523 1.786515 0.000000 16 N 2.128927 2.128910 2.128935 2.128896 2.128901 17 C 2.170484 2.170482 2.482965 3.267047 3.876716 18 N 3.239806 3.239803 2.916280 4.050843 4.552840 16 17 18 16 N 0.000000 17 C 2.480967 0.000000 18 N 3.493911 1.160000 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): 4.5514825 1.7463456 1.7368340 Standard basis: 6-31G(d,p) (6D, 7F) 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.7542716556 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.25D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=85137826. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -306.389854668 A.U. after 15 cycles NFock= 15 Conv=0.55D-09 -V/T= 2.0101 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.66926 -14.51436 -10.47774 -10.43070 -10.42408 Alpha occ. eigenvalues -- -10.42407 -10.40615 -1.21954 -1.07595 -0.96646 Alpha occ. eigenvalues -- -0.94143 -0.93890 -0.83232 -0.73776 -0.72613 Alpha occ. eigenvalues -- -0.71923 -0.66596 -0.65251 -0.61864 -0.60756 Alpha occ. eigenvalues -- -0.60067 -0.59328 -0.59251 -0.59090 -0.52403 Alpha occ. eigenvalues -- -0.50814 -0.50187 Alpha virt. eigenvalues -- -0.17545 -0.13819 -0.12254 -0.08274 -0.07856 Alpha virt. eigenvalues -- -0.07644 -0.06312 -0.04321 -0.03640 -0.03445 Alpha virt. eigenvalues -- -0.03427 -0.02320 -0.02084 0.00471 0.00716 Alpha virt. eigenvalues -- 0.02425 0.02435 0.03328 0.17873 0.27889 Alpha virt. eigenvalues -- 0.27975 0.28969 0.29763 0.34585 0.36083 Alpha virt. eigenvalues -- 0.38720 0.41864 0.44363 0.47591 0.49226 Alpha virt. eigenvalues -- 0.52255 0.52445 0.54823 0.57732 0.58838 Alpha virt. eigenvalues -- 0.60664 0.62015 0.63274 0.63663 0.66874 Alpha virt. eigenvalues -- 0.67798 0.68352 0.69524 0.71483 0.72665 Alpha virt. eigenvalues -- 0.73122 0.74714 0.77207 0.77857 0.79061 Alpha virt. eigenvalues -- 0.80842 0.82194 0.99295 1.02733 1.10200 Alpha virt. eigenvalues -- 1.24801 1.24918 1.26207 1.27034 1.29258 Alpha virt. eigenvalues -- 1.30674 1.35257 1.38369 1.44778 1.50594 Alpha virt. eigenvalues -- 1.55631 1.60453 1.60604 1.61551 1.63329 Alpha virt. eigenvalues -- 1.65470 1.66524 1.68187 1.68615 1.74843 Alpha virt. eigenvalues -- 1.77174 1.81520 1.82303 1.82945 1.83523 Alpha virt. eigenvalues -- 1.85690 1.85967 1.89101 1.89140 1.89450 Alpha virt. eigenvalues -- 1.90939 1.92468 1.94025 1.94040 2.07149 Alpha virt. eigenvalues -- 2.10038 2.11390 2.17230 2.20809 2.21586 Alpha virt. eigenvalues -- 2.30437 2.38288 2.40919 2.44069 2.44128 Alpha virt. eigenvalues -- 2.45482 2.46750 2.47456 2.49705 2.51372 Alpha virt. eigenvalues -- 2.60127 2.65476 2.66062 2.66738 2.70371 Alpha virt. eigenvalues -- 2.70537 2.73544 2.73876 2.78552 2.92868 Alpha virt. eigenvalues -- 2.98529 3.02907 3.03309 3.13745 3.19361 Alpha virt. eigenvalues -- 3.19873 3.21700 3.21916 3.23383 3.29802 Alpha virt. eigenvalues -- 3.31628 3.89328 3.96683 4.04909 4.30916 Alpha virt. eigenvalues -- 4.32671 4.33387 4.51675 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.927128 0.389234 0.392159 0.389232 -0.044167 -0.044840 2 H 0.389234 0.496200 -0.022044 -0.023296 -0.002987 -0.002841 3 H 0.392159 -0.022044 0.484615 -0.022044 -0.003098 0.003558 4 H 0.389232 -0.023296 -0.022044 0.496196 0.003822 -0.002841 5 C -0.044167 -0.002987 -0.003098 0.003822 4.963482 -0.045242 6 C -0.044840 -0.002841 0.003558 -0.002841 -0.045242 5.030843 7 C -0.044165 0.003822 -0.003097 -0.002987 -0.044919 -0.045243 8 H -0.002874 -0.000411 0.002886 0.000035 0.389420 0.004007 9 H -0.002785 0.003143 -0.000381 0.000008 0.388401 -0.001395 10 H 0.003529 0.000026 -0.000002 -0.000178 0.387171 -0.006732 11 H -0.002048 -0.000416 -0.000035 0.003222 0.003662 0.387217 12 H -0.002048 0.003223 -0.000035 -0.000416 -0.002907 0.387217 13 H 0.003529 -0.000178 -0.000002 0.000026 -0.003000 -0.006732 14 H -0.002784 0.000008 -0.000381 0.003143 0.003754 -0.001395 15 H -0.002874 0.000035 0.002886 -0.000411 -0.003279 0.004007 16 N 0.235510 -0.029008 -0.027202 -0.029007 0.231407 0.223570 17 C 0.003892 0.000077 -0.000189 0.000077 -0.008315 0.263960 18 N -0.000045 0.000001 0.000000 0.000001 -0.002255 -0.063934 7 8 9 10 11 12 1 C -0.044165 -0.002874 -0.002785 0.003529 -0.002048 -0.002048 2 H 0.003822 -0.000411 0.003143 0.000026 -0.000416 0.003223 3 H -0.003097 0.002886 -0.000381 -0.000002 -0.000035 -0.000035 4 H -0.002987 0.000035 0.000008 -0.000178 0.003222 -0.000416 5 C -0.044919 0.389420 0.388401 0.387171 0.003662 -0.002907 6 C -0.045243 0.004007 -0.001395 -0.006732 0.387217 0.387217 7 C 4.963461 -0.003279 0.003754 -0.002999 -0.002906 0.003662 8 H -0.003279 0.490134 -0.022582 -0.020084 -0.000152 -0.000043 9 H 0.003754 -0.022582 0.498024 -0.021647 0.000018 0.003168 10 H -0.002999 -0.020084 -0.021647 0.467032 0.000124 -0.000299 11 H -0.002906 -0.000152 0.000018 0.000124 0.466638 -0.020669 12 H 0.003662 -0.000043 0.003168 -0.000299 -0.020669 0.466643 13 H 0.387171 -0.000343 0.000040 0.002561 -0.000299 0.000124 14 H 0.388402 0.000034 -0.000195 0.000040 0.003168 0.000018 15 H 0.389421 0.003162 0.000034 -0.000343 -0.000043 -0.000152 16 N 0.231405 -0.027876 -0.030101 -0.028297 -0.030548 -0.030550 17 C -0.008314 0.000210 -0.001179 0.011722 -0.027102 -0.027103 18 N -0.002255 0.000034 -0.000013 0.002764 -0.000217 -0.000217 13 14 15 16 17 18 1 C 0.003529 -0.002784 -0.002874 0.235510 0.003892 -0.000045 2 H -0.000178 0.000008 0.000035 -0.029008 0.000077 0.000001 3 H -0.000002 -0.000381 0.002886 -0.027202 -0.000189 0.000000 4 H 0.000026 0.003143 -0.000411 -0.029007 0.000077 0.000001 5 C -0.003000 0.003754 -0.003279 0.231407 -0.008315 -0.002255 6 C -0.006732 -0.001395 0.004007 0.223570 0.263960 -0.063934 7 C 0.387171 0.388402 0.389421 0.231405 -0.008314 -0.002255 8 H -0.000343 0.000034 0.003162 -0.027876 0.000210 0.000034 9 H 0.000040 -0.000195 0.000034 -0.030101 -0.001179 -0.000013 10 H 0.002561 0.000040 -0.000343 -0.028297 0.011722 0.002764 11 H -0.000299 0.003168 -0.000043 -0.030548 -0.027102 -0.000217 12 H 0.000124 0.000018 -0.000152 -0.030550 -0.027103 -0.000217 13 H 0.467034 -0.021648 -0.020084 -0.028298 0.011723 0.002764 14 H -0.021648 0.498025 -0.022582 -0.030100 -0.001179 -0.000013 15 H -0.020084 -0.022582 0.490138 -0.027876 0.000210 0.000034 16 N -0.028298 -0.030100 -0.027876 6.841203 -0.036472 -0.000567 17 C 0.011723 -0.001179 0.000210 -0.036472 4.702406 0.773331 18 N 0.002764 -0.000013 0.000034 -0.000567 0.773331 6.683032 Mulliken charges: 1 1 C -0.195583 2 H 0.185413 3 H 0.192406 4 H 0.185417 5 C -0.210950 6 C -0.083182 7 C -0.210934 8 H 0.187721 9 H 0.183687 10 H 0.205614 11 H 0.220387 12 H 0.220385 13 H 0.205612 14 H 0.183685 15 H 0.187716 16 N -0.407192 17 C 0.342242 18 N -0.392443 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.367653 5 C 0.366071 6 C 0.357589 7 C 0.366079 16 N -0.407192 17 C 0.342242 18 N -0.392443 Electronic spatial extent (au): = 930.2569 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.4136 Y= -0.6296 Z= -0.1410 Tot= 9.4357 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.0033 YY= -34.5305 ZZ= -34.4297 XY= -0.6093 XZ= -2.9308 YZ= 0.1724 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.6512 YY= -1.8760 ZZ= -1.7752 XY= -0.6093 XZ= -2.9308 YZ= 0.1724 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 40.9672 YYY= -8.4780 ZZZ= -33.6477 XYY= 21.6607 XXY= -5.9711 XXZ= -16.1527 XZZ= 18.8108 YZZ= -1.5289 YYZ= -11.2607 XYZ= -1.8863 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -581.8855 YYYY= -196.7974 ZZZZ= -257.3126 XXXY= -38.3972 XXXZ= -58.6625 YYYX= -40.0091 YYYZ= -18.9196 ZZZX= -53.2093 ZZZY= -19.6817 XXYY= -137.8695 XXZZ= -151.4703 YYZZ= -76.2691 XXYZ= -8.3350 YYXZ= -17.2820 ZZXY= -10.3106 N-N= 3.157542716556D+02 E-N=-1.329697326318D+03 KE= 3.033233005566D+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 -0.001233948 0.001608675 0.002798533 2 1 -0.000327728 0.000230842 -0.000316466 3 1 0.000872515 0.000143609 0.000249984 4 1 -0.000327942 -0.000389464 0.000039994 5 6 0.001163756 0.001435689 -0.003726372 6 6 0.040007114 -0.000647800 -0.001114599 7 6 0.001165952 -0.003943369 -0.000634190 8 1 -0.000490625 -0.000269218 0.000718821 9 1 -0.000326548 0.000197976 -0.000077205 10 1 -0.000578497 0.000007550 -0.000477752 11 1 0.000402829 -0.000346060 0.001250626 12 1 0.000403298 0.001255644 0.000330620 13 1 -0.000577785 -0.000420784 -0.000240925 14 1 -0.000327283 -0.000166285 0.000132908 15 1 -0.000490764 0.000756435 0.000128692 16 7 -0.000508847 -0.002672924 -0.004661577 17 6 -0.037614765 0.003510342 0.006105534 18 7 -0.001210734 -0.000290858 -0.000506625 ------------------------------------------------------------------- Cartesian Forces: Max 0.040007114 RMS 0.007640480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038890230 RMS 0.004656683 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 --- 0.00244 0.00244 0.00244 0.00244 0.04745 Eigenvalues --- 0.04745 0.04746 0.04867 0.04867 0.05832 Eigenvalues --- 0.05832 0.05832 0.05832 0.05832 0.05832 Eigenvalues --- 0.05832 0.06082 0.14390 0.14390 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 --- 0.22535 0.28519 0.31408 0.31408 0.31409 Eigenvalues --- 0.31409 0.34793 0.34793 0.34793 0.34793 Eigenvalues --- 0.34793 0.34793 0.34794 0.34794 0.34794 Eigenvalues --- 0.34794 0.34794 1.27794 RFO step: Lambda=-6.97735293D-03 EMin= 2.44217874D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04891095 RMS(Int)= 0.00085844 Iteration 2 RMS(Cart)= 0.00163489 RMS(Int)= 0.00011190 Iteration 3 RMS(Cart)= 0.00000207 RMS(Int)= 0.00011189 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011189 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06010 0.00032 0.00000 0.00091 0.00091 2.06101 R2 2.06012 -0.00055 0.00000 -0.00156 -0.00156 2.05856 R3 2.06012 0.00032 0.00000 0.00091 0.00091 2.06103 R4 2.85241 0.00102 0.00000 0.00317 0.00317 2.85558 R5 2.06011 -0.00029 0.00000 -0.00081 -0.00081 2.05930 R6 2.06012 0.00030 0.00000 0.00083 0.00083 2.06095 R7 2.06011 -0.00058 0.00000 -0.00164 -0.00164 2.05847 R8 2.85240 0.00348 0.00000 0.01083 0.01083 2.86323 R9 2.06012 0.00104 0.00000 0.00294 0.00294 2.06305 R10 2.06012 0.00104 0.00000 0.00294 0.00294 2.06306 R11 2.85240 0.00726 0.00000 0.02260 0.02260 2.87500 R12 2.91018 -0.03889 0.00000 -0.13311 -0.13311 2.77707 R13 2.06011 -0.00058 0.00000 -0.00164 -0.00164 2.05848 R14 2.06010 0.00030 0.00000 0.00084 0.00084 2.06094 R15 2.06010 -0.00029 0.00000 -0.00081 -0.00081 2.05929 R16 2.85239 0.00348 0.00000 0.01085 0.01085 2.86323 R17 2.19208 -0.00121 0.00000 -0.00094 -0.00094 2.19114 A1 1.92065 0.00017 0.00000 -0.00067 -0.00067 1.91997 A2 1.92065 -0.00007 0.00000 0.00296 0.00293 1.92358 A3 1.90049 0.00053 0.00000 0.00403 0.00401 1.90450 A4 1.92066 0.00017 0.00000 -0.00068 -0.00067 1.91999 A5 1.90052 -0.00134 0.00000 -0.00970 -0.00970 1.89082 A6 1.90052 0.00053 0.00000 0.00403 0.00402 1.90453 A7 1.92066 0.00032 0.00000 -0.00089 -0.00092 1.91974 A8 1.92066 0.00022 0.00000 0.00106 0.00108 1.92174 A9 1.90050 -0.00144 0.00000 -0.01014 -0.01014 1.89036 A10 1.92067 -0.00006 0.00000 0.00272 0.00270 1.92336 A11 1.90047 0.00002 0.00000 0.00027 0.00025 1.90072 A12 1.90051 0.00093 0.00000 0.00692 0.00692 1.90743 A13 1.92066 -0.00037 0.00000 -0.00844 -0.00849 1.91217 A14 1.90050 -0.00101 0.00000 -0.00410 -0.00422 1.89628 A15 1.92067 -0.00461 0.00000 -0.01744 -0.01762 1.90304 A16 1.90047 -0.00101 0.00000 -0.00411 -0.00423 1.89624 A17 1.92066 -0.00461 0.00000 -0.01746 -0.01764 1.90302 A18 1.90051 0.01183 0.00000 0.05251 0.05233 1.95284 A19 1.92067 -0.00006 0.00000 0.00273 0.00271 1.92338 A20 1.92067 0.00022 0.00000 0.00103 0.00105 1.92172 A21 1.90052 0.00093 0.00000 0.00696 0.00696 1.90748 A22 1.92067 0.00032 0.00000 -0.00090 -0.00092 1.91974 A23 1.90047 0.00002 0.00000 0.00026 0.00024 1.90071 A24 1.90048 -0.00144 0.00000 -0.01014 -0.01015 1.89033 A25 1.91061 0.00028 0.00000 -0.00701 -0.00684 1.90377 A26 1.91061 -0.00312 0.00000 -0.03292 -0.03274 1.87786 A27 1.91063 0.00028 0.00000 -0.00702 -0.00685 1.90377 A28 1.91063 0.00179 0.00000 0.02076 0.02037 1.93100 A29 1.91066 -0.00103 0.00000 0.00543 0.00501 1.91567 A30 1.91066 0.00179 0.00000 0.02076 0.02037 1.93103 A31 3.14159 -0.00113 0.00000 -0.02033 -0.02033 3.12126 A32 3.14159 0.00064 0.00000 0.01152 0.01152 3.15312 D1 -1.04718 -0.00019 0.00000 0.00323 0.00313 -1.04405 D2 1.04719 0.00027 0.00000 0.00421 0.00422 1.05141 D3 -3.14159 0.00073 0.00000 0.00518 0.00530 -3.13629 D4 1.04720 -0.00046 0.00000 -0.00095 -0.00106 1.04614 D5 3.14157 0.00000 0.00000 0.00003 0.00003 -3.14159 D6 -1.04721 0.00046 0.00000 0.00100 0.00111 -1.04609 D7 -3.14156 -0.00073 0.00000 -0.00513 -0.00525 3.13637 D8 -1.04720 -0.00027 0.00000 -0.00415 -0.00416 -1.05136 D9 1.04721 0.00019 0.00000 -0.00318 -0.00308 1.04413 D10 -1.04717 -0.00062 0.00000 -0.00007 -0.00012 -1.04729 D11 -3.14152 0.00192 0.00000 0.03183 0.03185 -3.10967 D12 1.04722 -0.00074 0.00000 -0.00963 -0.00963 1.03759 D13 1.04721 -0.00108 0.00000 -0.00700 -0.00704 1.04018 D14 -1.04714 0.00147 0.00000 0.02490 0.02493 -1.02221 D15 -3.14159 -0.00119 0.00000 -0.01656 -0.01655 3.12505 D16 -3.14158 -0.00058 0.00000 0.00056 0.00053 -3.14105 D17 1.04726 0.00196 0.00000 0.03246 0.03250 1.07976 D18 -1.04719 -0.00070 0.00000 -0.00901 -0.00899 -1.05617 D19 1.04719 -0.00082 0.00000 -0.00756 -0.00759 1.03959 D20 3.14154 -0.00129 0.00000 -0.02359 -0.02383 3.11771 D21 -1.04720 -0.00036 0.00000 0.00849 0.00866 -1.03855 D22 -1.04719 0.00082 0.00000 0.00754 0.00758 -1.03961 D23 1.04716 0.00036 0.00000 -0.00849 -0.00865 1.03850 D24 -3.14158 0.00129 0.00000 0.02359 0.02383 -3.11775 D25 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D26 -1.04724 -0.00047 0.00000 -0.01602 -0.01623 -1.06346 D27 1.04721 0.00047 0.00000 0.01605 0.01625 1.06347 D28 -3.14157 0.00058 0.00000 -0.00074 -0.00071 3.14090 D29 1.04723 0.00070 0.00000 0.00882 0.00879 1.05603 D30 -1.04720 -0.00197 0.00000 -0.03265 -0.03269 -1.07989 D31 -1.04717 0.00108 0.00000 0.00685 0.00689 -1.04029 D32 -3.14155 0.00119 0.00000 0.01641 0.01639 -3.12516 D33 1.04720 -0.00147 0.00000 -0.02506 -0.02509 1.02211 D34 1.04720 0.00062 0.00000 -0.00010 -0.00005 1.04715 D35 -1.04718 0.00074 0.00000 0.00946 0.00946 -1.03772 D36 3.14158 -0.00193 0.00000 -0.03201 -0.03203 3.10955 Item Value Threshold Converged? Maximum Force 0.038890 0.000015 NO RMS Force 0.004657 0.000010 NO Maximum Displacement 0.205861 0.000060 NO RMS Displacement 0.048101 0.000040 NO Predicted change in Energy=-3.612933D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.875139 -0.101427 0.022171 2 1 0 -3.218397 0.933773 0.027941 3 1 0 -3.245633 -0.611978 -0.865937 4 1 0 -3.218495 -0.617293 0.919672 5 6 0 -0.888861 0.588585 -1.264072 6 6 0 -0.865720 0.594498 1.232866 7 6 0 -0.888939 -1.560293 -0.028769 8 1 0 -1.293237 0.064877 -2.129943 9 1 0 -1.252706 1.616563 -1.246616 10 1 0 0.199960 0.575402 -1.293292 11 1 0 -1.246311 0.071313 2.112230 12 1 0 -1.246248 1.617711 1.223192 13 1 0 0.199883 -1.579021 -0.054982 14 1 0 -1.252754 -2.062452 0.868386 15 1 0 -1.293433 -2.044975 -0.917012 16 7 0 -1.364583 -0.121813 -0.013185 17 6 0 0.602151 0.629584 1.293967 18 7 0 1.761301 0.643724 1.318862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090640 0.000000 3 H 1.089341 1.785806 0.000000 4 H 1.090650 1.789130 1.785823 0.000000 5 C 2.464921 2.686110 2.674740 3.413220 0.000000 6 C 2.447010 2.664965 3.394782 2.664972 2.497052 7 C 2.464929 3.413203 2.674726 2.686190 2.478639 8 H 2.676130 3.019551 2.422333 3.670440 1.089735 9 H 2.682088 2.440213 3.013813 3.680658 1.090608 10 H 3.412444 3.682288 3.669416 4.243296 1.089293 11 H 2.655422 2.996200 3.651528 2.405386 3.434349 12 H 2.655404 2.405362 3.651508 2.996185 2.715384 13 H 3.412477 4.243305 3.669387 3.682414 2.710310 14 H 2.682132 3.680688 3.013854 2.440338 3.421666 15 H 2.676049 3.670335 2.422225 3.019528 2.686962 16 N 1.511108 2.133677 2.122686 2.133709 1.515155 17 C 3.774041 4.036327 4.583897 4.036352 2.961143 18 N 4.871677 5.152475 5.605312 5.152464 3.701074 6 7 8 9 10 6 C 0.000000 7 C 2.497076 0.000000 8 H 3.430999 2.686926 0.000000 9 H 2.709650 3.421680 1.785956 0.000000 10 H 2.741808 2.710335 1.786130 1.787856 0.000000 11 H 1.091720 2.715461 4.242437 3.697253 3.734084 12 H 1.091723 3.434354 3.695540 2.469816 3.083929 13 H 2.741942 1.089299 3.039288 3.706988 2.484945 14 H 2.709618 1.090602 3.676568 4.243629 3.706954 15 H 3.430995 1.089728 2.433655 3.676568 3.039438 16 N 1.521384 1.515158 2.126172 2.134436 2.138358 17 C 1.469561 2.961173 3.954055 3.296844 2.618893 18 N 2.628890 3.701024 4.643223 4.075822 3.043978 11 12 13 14 15 11 H 0.000000 12 H 1.783741 0.000000 13 H 3.084134 3.734182 0.000000 14 H 2.469847 3.697233 1.787867 0.000000 15 H 3.695565 4.242401 1.786113 1.785947 0.000000 16 N 2.137446 2.137423 2.138399 2.134421 2.126150 17 C 2.097148 2.097137 2.619049 3.296795 3.954103 18 N 3.162723 3.162776 3.044022 4.075641 4.643235 16 17 18 16 N 0.000000 17 C 2.478162 0.000000 18 N 3.483037 1.159504 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): 4.4641646 1.7481318 1.7318977 Standard basis: 6-31G(d,p) (6D, 7F) 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.5435554102 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.12D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.002437 0.028196 0.049086 Rot= 0.999960 -0.000001 0.007731 -0.004440 Ang= -1.02 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=85137826. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -306.393525386 A.U. after 14 cycles NFock= 14 Conv=0.20D-09 -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 -0.001145723 0.000156956 0.000272360 2 1 0.000098868 -0.000169541 -0.000121557 3 1 -0.000419154 -0.000019377 -0.000031931 4 1 0.000095477 -0.000020324 -0.000208954 5 6 0.000714493 0.000414199 0.000423838 6 6 0.011607520 0.000801402 0.001385973 7 6 0.000713059 0.000158056 0.000568969 8 1 -0.000123040 -0.000214288 0.000235905 9 1 -0.000044733 -0.000122426 0.000255008 10 1 0.000380014 -0.000185972 0.000598973 11 1 -0.002731640 -0.000417823 -0.000151854 12 1 -0.002734148 0.000078725 -0.000436790 13 1 0.000378042 0.000612489 0.000141886 14 1 -0.000042776 0.000283766 0.000022810 15 1 -0.000123672 0.000309522 -0.000068701 16 7 -0.002339566 -0.000577298 -0.001006789 17 6 -0.004475459 -0.001190623 -0.002049954 18 7 0.000192440 0.000102557 0.000170808 ------------------------------------------------------------------- Cartesian Forces: Max 0.011607520 RMS 0.001876087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004383173 RMS 0.000877696 Search for a local minimum. Step number 2 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.67D-03 DEPred=-3.61D-03 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.83D-01 DXNew= 5.0454D-01 5.4854D-01 Trust test= 1.02D+00 RLast= 1.83D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00244 0.00244 0.00244 0.00245 0.04742 Eigenvalues --- 0.04842 0.04867 0.04930 0.04965 0.05503 Eigenvalues --- 0.05789 0.05791 0.05798 0.05885 0.05893 Eigenvalues --- 0.05896 0.06009 0.14236 0.14616 0.15793 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16144 Eigenvalues --- 0.23196 0.25733 0.31370 0.31408 0.31409 Eigenvalues --- 0.32098 0.34783 0.34793 0.34793 0.34793 Eigenvalues --- 0.34793 0.34794 0.34794 0.34794 0.34794 Eigenvalues --- 0.34794 0.34928 1.27801 RFO step: Lambda=-5.06911002D-04 EMin= 2.44217874D-03 Quartic linear search produced a step of 0.01543. Iteration 1 RMS(Cart)= 0.01325345 RMS(Int)= 0.00009592 Iteration 2 RMS(Cart)= 0.00009750 RMS(Int)= 0.00005745 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005745 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06101 -0.00019 0.00001 -0.00051 -0.00049 2.06052 R2 2.05856 0.00018 -0.00002 0.00042 0.00040 2.05895 R3 2.06103 -0.00019 0.00001 -0.00050 -0.00049 2.06054 R4 2.85558 0.00137 0.00005 0.00461 0.00466 2.86024 R5 2.05930 -0.00004 -0.00001 -0.00016 -0.00018 2.05912 R6 2.06095 -0.00010 0.00001 -0.00023 -0.00022 2.06073 R7 2.05847 0.00037 -0.00003 0.00096 0.00094 2.05940 R8 2.86323 -0.00101 0.00017 -0.00258 -0.00241 2.86082 R9 2.06305 0.00103 0.00005 0.00319 0.00323 2.06628 R10 2.06306 0.00103 0.00005 0.00319 0.00323 2.06629 R11 2.87500 -0.00057 0.00035 -0.00042 -0.00007 2.87493 R12 2.77707 -0.00438 -0.00205 -0.02390 -0.02596 2.75111 R13 2.05848 0.00036 -0.00003 0.00096 0.00093 2.05941 R14 2.06094 -0.00010 0.00001 -0.00023 -0.00022 2.06072 R15 2.05929 -0.00004 -0.00001 -0.00016 -0.00017 2.05912 R16 2.86323 -0.00101 0.00017 -0.00258 -0.00241 2.86082 R17 2.19114 0.00020 -0.00001 0.00010 0.00008 2.19123 A1 1.91997 -0.00021 -0.00001 -0.00127 -0.00128 1.91869 A2 1.92358 0.00011 0.00005 0.00071 0.00075 1.92433 A3 1.90450 -0.00013 0.00006 -0.00064 -0.00058 1.90392 A4 1.91999 -0.00021 -0.00001 -0.00129 -0.00130 1.91869 A5 1.89082 0.00058 -0.00015 0.00315 0.00300 1.89382 A6 1.90453 -0.00013 0.00006 -0.00061 -0.00055 1.90399 A7 1.91974 0.00033 -0.00001 0.00292 0.00290 1.92264 A8 1.92174 0.00053 0.00002 0.00336 0.00337 1.92511 A9 1.89036 -0.00028 -0.00016 -0.00198 -0.00214 1.88822 A10 1.92336 0.00040 0.00004 0.00187 0.00191 1.92527 A11 1.90072 -0.00019 0.00000 -0.00117 -0.00117 1.89956 A12 1.90743 -0.00082 0.00011 -0.00519 -0.00509 1.90234 A13 1.91217 0.00047 -0.00013 -0.00871 -0.00917 1.90300 A14 1.89628 -0.00173 -0.00007 -0.01423 -0.01444 1.88184 A15 1.90304 0.00266 -0.00027 0.02003 0.01977 1.92281 A16 1.89624 -0.00173 -0.00007 -0.01422 -0.01443 1.88182 A17 1.90302 0.00267 -0.00027 0.02008 0.01981 1.92284 A18 1.95284 -0.00234 0.00081 -0.00345 -0.00263 1.95021 A19 1.92338 0.00040 0.00004 0.00186 0.00189 1.92527 A20 1.92172 0.00053 0.00002 0.00337 0.00338 1.92510 A21 1.90748 -0.00082 0.00011 -0.00521 -0.00511 1.90237 A22 1.91974 0.00033 -0.00001 0.00293 0.00292 1.92266 A23 1.90071 -0.00019 0.00000 -0.00118 -0.00118 1.89952 A24 1.89033 -0.00028 -0.00016 -0.00194 -0.00210 1.88823 A25 1.90377 0.00029 -0.00011 0.00934 0.00926 1.91303 A26 1.87786 0.00066 -0.00051 0.00732 0.00688 1.88475 A27 1.90377 0.00030 -0.00011 0.00934 0.00926 1.91304 A28 1.93100 -0.00068 0.00031 -0.01099 -0.01077 1.92023 A29 1.91567 0.00014 0.00008 -0.00319 -0.00329 1.91238 A30 1.93103 -0.00068 0.00031 -0.01101 -0.01080 1.92023 A31 3.12126 0.00037 -0.00031 0.00655 0.00624 3.12750 A32 3.15312 -0.00021 0.00018 -0.00374 -0.00356 3.14956 D1 -1.04405 0.00025 0.00005 0.00370 0.00375 -1.04030 D2 1.05141 -0.00001 0.00007 0.00007 0.00014 1.05155 D3 -3.13629 -0.00027 0.00008 -0.00358 -0.00350 -3.13979 D4 1.04614 0.00026 -0.00002 0.00365 0.00364 1.04978 D5 -3.14159 0.00000 0.00000 0.00002 0.00002 -3.14156 D6 -1.04609 -0.00026 0.00002 -0.00363 -0.00362 -1.04971 D7 3.13637 0.00027 -0.00008 0.00360 0.00352 3.13989 D8 -1.05136 0.00001 -0.00006 -0.00003 -0.00010 -1.05145 D9 1.04413 -0.00025 -0.00005 -0.00369 -0.00374 1.04040 D10 -1.04729 -0.00008 0.00000 -0.01237 -0.01238 -1.05966 D11 -3.10967 -0.00067 0.00049 -0.02051 -0.02000 -3.12966 D12 1.03759 0.00054 -0.00015 0.00280 0.00264 1.04023 D13 1.04018 0.00004 -0.00011 -0.01068 -0.01080 1.02938 D14 -1.02221 -0.00055 0.00038 -0.01882 -0.01842 -1.04062 D15 3.12505 0.00067 -0.00026 0.00449 0.00422 3.12927 D16 -3.14105 -0.00007 0.00001 -0.01223 -0.01223 3.12991 D17 1.07976 -0.00066 0.00050 -0.02037 -0.01985 1.05990 D18 -1.05617 0.00055 -0.00014 0.00293 0.00279 -1.05339 D19 1.03959 -0.00071 -0.00012 -0.01347 -0.01349 1.02611 D20 3.11771 -0.00034 -0.00037 -0.00399 -0.00431 3.11340 D21 -1.03855 -0.00108 0.00013 -0.02293 -0.02266 -1.06121 D22 -1.03961 0.00071 0.00012 0.01333 0.01335 -1.02626 D23 1.03850 0.00108 -0.00013 0.02281 0.02253 1.06104 D24 -3.11775 0.00034 0.00037 0.00386 0.00418 -3.11357 D25 -3.14158 0.00000 0.00000 -0.00010 -0.00010 3.14151 D26 -1.06346 0.00037 -0.00025 0.00938 0.00908 -1.05438 D27 1.06347 -0.00037 0.00025 -0.00957 -0.00927 1.05420 D28 3.14090 0.00007 -0.00001 0.01214 0.01214 -3.13015 D29 1.05603 -0.00055 0.00014 -0.00302 -0.00287 1.05315 D30 -1.07989 0.00066 -0.00050 0.02027 0.01975 -1.06014 D31 -1.04029 -0.00004 0.00011 0.01055 0.01067 -1.02962 D32 -3.12516 -0.00067 0.00025 -0.00461 -0.00435 -3.12951 D33 1.02211 0.00055 -0.00039 0.01868 0.01827 1.04039 D34 1.04715 0.00008 0.00000 0.01226 0.01227 1.05942 D35 -1.03772 -0.00054 0.00015 -0.00290 -0.00275 -1.04046 D36 3.10955 0.00067 -0.00049 0.02039 0.01988 3.12943 Item Value Threshold Converged? Maximum Force 0.004383 0.000015 NO RMS Force 0.000878 0.000010 NO Maximum Displacement 0.047582 0.000060 NO RMS Displacement 0.013288 0.000040 NO Predicted change in Energy=-2.531902D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.883481 -0.099652 0.025263 2 1 0 -3.224739 0.935931 0.031643 3 1 0 -3.259732 -0.609281 -0.861211 4 1 0 -3.224853 -0.615166 0.923407 5 6 0 -0.883704 0.589168 -1.258117 6 6 0 -0.858180 0.591923 1.228383 7 6 0 -0.883752 -1.555407 -0.025281 8 1 0 -1.276799 0.061846 -2.126868 9 1 0 -1.251233 1.615758 -1.243573 10 1 0 0.205960 0.577634 -1.269930 11 1 0 -1.253358 0.067640 2.102769 12 1 0 -1.253196 1.611427 1.215219 13 1 0 0.205912 -1.559876 -0.041410 14 1 0 -1.251128 -2.059335 0.869287 15 1 0 -1.277037 -2.040833 -0.918030 16 7 0 -1.370569 -0.121983 -0.013506 17 6 0 0.596706 0.617828 1.273752 18 7 0 1.756027 0.629156 1.293683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090380 0.000000 3 H 1.089552 1.784963 0.000000 4 H 1.090391 1.789175 1.784969 0.000000 5 C 2.473994 2.695212 2.690598 3.419130 0.000000 6 C 2.455120 2.674159 3.402461 2.674176 2.486633 7 C 2.474003 3.419097 2.690579 2.695332 2.473678 8 H 2.690572 3.036061 2.446287 3.682043 1.089641 9 H 2.686411 2.446030 3.021765 3.683476 1.090493 10 H 3.417731 3.686755 3.686033 4.243110 1.089790 11 H 2.646001 2.988283 3.642655 2.396646 3.421139 12 H 2.646056 2.396691 3.642704 2.988361 2.701653 13 H 3.417755 4.243083 3.685972 3.686936 2.699264 14 H 2.686505 3.683531 3.021882 2.446251 3.416930 15 H 2.690473 3.681921 2.446150 3.036017 2.680909 16 N 1.513573 2.135220 2.127204 2.135276 1.513879 17 C 3.766326 4.030815 4.575585 4.030798 2.933053 18 N 4.864677 5.147318 5.597779 5.147291 3.671711 6 7 8 9 10 6 C 0.000000 7 C 2.486635 0.000000 8 H 3.422562 2.680794 0.000000 9 H 2.704310 3.416952 1.787597 0.000000 10 H 2.715542 2.699350 1.788562 1.789359 0.000000 11 H 1.093430 2.701756 4.229706 3.687096 3.710094 12 H 1.093434 3.421135 3.683924 2.458796 3.061671 13 H 2.715678 1.089792 3.029446 3.695012 2.465402 14 H 2.704168 1.090486 3.671105 4.239160 3.694991 15 H 3.422562 1.089638 2.425397 3.671144 3.029767 16 N 1.521345 1.513880 2.123413 2.132381 2.133896 17 C 1.455825 2.932950 3.922162 3.278363 2.573833 18 N 2.615288 3.671568 4.606521 4.056435 2.996243 11 12 13 14 15 11 H 0.000000 12 H 1.780737 0.000000 13 H 3.061990 3.710158 0.000000 14 H 2.458761 3.687027 1.789356 0.000000 15 H 3.683944 4.229695 1.788552 1.787600 0.000000 16 N 2.127984 2.127968 2.133918 2.132351 2.123416 17 C 2.100646 2.100668 2.573862 3.278001 3.922155 18 N 3.166436 3.166455 2.996196 4.055992 4.606516 16 17 18 16 N 0.000000 17 C 2.464656 0.000000 18 N 3.471103 1.159547 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): 4.4829328 1.7610617 1.7445417 Standard basis: 6-31G(d,p) (6D, 7F) 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 316.1845478146 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.09D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.003403 -0.006919 -0.011958 Rot= 0.999998 -0.000006 -0.001540 0.000891 Ang= -0.20 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=85137826. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -306.393725054 A.U. after 12 cycles NFock= 12 Conv=0.49D-09 -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 0.000611294 -0.000079114 -0.000141307 2 1 0.000191959 0.000055702 -0.000051361 3 1 0.000122771 -0.000075413 -0.000132150 4 1 0.000192239 -0.000073006 0.000021368 5 6 -0.000434009 -0.000146341 -0.000156868 6 6 -0.001372023 0.000716495 0.001248737 7 6 -0.000434772 -0.000063830 -0.000205928 8 1 0.000069140 0.000173581 -0.000191973 9 1 0.000021783 -0.000016697 -0.000078452 10 1 -0.000122890 -0.000011889 -0.000100424 11 1 -0.000491158 0.000395665 0.000191692 12 1 -0.000489315 -0.000034117 0.000438085 13 1 -0.000121581 -0.000083287 -0.000061743 14 1 0.000022276 -0.000060002 -0.000054816 15 1 0.000068604 -0.000251664 0.000053288 16 7 -0.000992412 -0.000627701 -0.001089846 17 6 0.003024750 0.000222067 0.000381551 18 7 0.000133345 -0.000040448 -0.000069852 ------------------------------------------------------------------- Cartesian Forces: Max 0.003024750 RMS 0.000576677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003168020 RMS 0.000495729 Search for a local minimum. Step number 3 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.00D-04 DEPred=-2.53D-04 R= 7.89D-01 TightC=F SS= 1.41D+00 RLast= 8.65D-02 DXNew= 8.4853D-01 2.5938D-01 Trust test= 7.89D-01 RLast= 8.65D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00244 0.00244 0.00244 0.00247 0.04758 Eigenvalues --- 0.04835 0.04867 0.04906 0.05228 0.05383 Eigenvalues --- 0.05537 0.05799 0.05829 0.05840 0.05870 Eigenvalues --- 0.05915 0.05925 0.14258 0.14600 0.15717 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16020 0.16413 Eigenvalues --- 0.23874 0.27728 0.31365 0.31409 0.31624 Eigenvalues --- 0.34742 0.34764 0.34793 0.34793 0.34793 Eigenvalues --- 0.34793 0.34794 0.34794 0.34794 0.34794 Eigenvalues --- 0.34818 0.37999 1.27800 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.64831325D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.81496 0.18504 Iteration 1 RMS(Cart)= 0.00494658 RMS(Int)= 0.00001271 Iteration 2 RMS(Cart)= 0.00001049 RMS(Int)= 0.00000897 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000897 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06052 -0.00001 0.00009 -0.00014 -0.00005 2.06047 R2 2.05895 0.00010 -0.00007 0.00034 0.00026 2.05922 R3 2.06054 -0.00001 0.00009 -0.00015 -0.00005 2.06049 R4 2.86024 -0.00113 -0.00086 -0.00170 -0.00257 2.85767 R5 2.05912 0.00004 0.00003 0.00006 0.00009 2.05922 R6 2.06073 -0.00002 0.00004 -0.00011 -0.00007 2.06066 R7 2.05940 -0.00012 -0.00017 -0.00003 -0.00021 2.05920 R8 2.86082 0.00028 0.00045 0.00006 0.00050 2.86132 R9 2.06628 0.00014 -0.00060 0.00111 0.00051 2.06679 R10 2.06629 0.00014 -0.00060 0.00110 0.00051 2.06680 R11 2.87493 0.00265 0.00001 0.00653 0.00655 2.88147 R12 2.75111 0.00317 0.00480 0.00307 0.00788 2.75899 R13 2.05941 -0.00012 -0.00017 -0.00003 -0.00020 2.05920 R14 2.06072 -0.00002 0.00004 -0.00011 -0.00007 2.06065 R15 2.05912 0.00004 0.00003 0.00006 0.00009 2.05921 R16 2.86082 0.00029 0.00045 0.00006 0.00051 2.86133 R17 2.19123 0.00013 -0.00002 0.00011 0.00009 2.19132 A1 1.91869 0.00018 0.00024 0.00046 0.00069 1.91938 A2 1.92433 0.00024 -0.00014 0.00152 0.00138 1.92572 A3 1.90392 -0.00021 0.00011 -0.00116 -0.00106 1.90287 A4 1.91869 0.00018 0.00024 0.00045 0.00069 1.91938 A5 1.89382 -0.00018 -0.00056 -0.00017 -0.00072 1.89309 A6 1.90399 -0.00021 0.00010 -0.00116 -0.00106 1.90293 A7 1.92264 -0.00019 -0.00054 -0.00025 -0.00079 1.92185 A8 1.92511 -0.00018 -0.00062 0.00003 -0.00059 1.92453 A9 1.88822 0.00036 0.00040 0.00131 0.00171 1.88993 A10 1.92527 -0.00006 -0.00035 0.00010 -0.00025 1.92502 A11 1.89956 0.00004 0.00022 -0.00016 0.00006 1.89961 A12 1.90234 0.00005 0.00094 -0.00103 -0.00008 1.90226 A13 1.90300 -0.00051 0.00170 -0.00779 -0.00605 1.89696 A14 1.88184 0.00004 0.00267 -0.00375 -0.00106 1.88078 A15 1.92281 -0.00003 -0.00366 0.00652 0.00285 1.92566 A16 1.88182 0.00004 0.00267 -0.00377 -0.00108 1.88074 A17 1.92284 -0.00004 -0.00367 0.00649 0.00282 1.92565 A18 1.95021 0.00047 0.00049 0.00162 0.00211 1.95231 A19 1.92527 -0.00006 -0.00035 0.00010 -0.00025 1.92502 A20 1.92510 -0.00018 -0.00063 0.00003 -0.00059 1.92451 A21 1.90237 0.00006 0.00095 -0.00101 -0.00006 1.90230 A22 1.92266 -0.00019 -0.00054 -0.00025 -0.00079 1.92186 A23 1.89952 0.00004 0.00022 -0.00016 0.00006 1.89958 A24 1.88823 0.00035 0.00039 0.00131 0.00170 1.88992 A25 1.91303 -0.00019 -0.00171 -0.00075 -0.00247 1.91055 A26 1.88475 0.00000 -0.00127 0.00120 -0.00009 1.88466 A27 1.91304 -0.00019 -0.00171 -0.00074 -0.00246 1.91057 A28 1.92023 0.00014 0.00199 0.00003 0.00203 1.92226 A29 1.91238 0.00008 0.00061 0.00022 0.00086 1.91323 A30 1.92023 0.00015 0.00200 0.00005 0.00206 1.92229 A31 3.12750 -0.00016 -0.00115 -0.00099 -0.00214 3.12536 A32 3.14956 0.00009 0.00066 0.00050 0.00116 3.15071 D1 -1.04030 -0.00005 -0.00069 -0.00016 -0.00086 -1.04115 D2 1.05155 0.00001 -0.00003 0.00015 0.00012 1.05167 D3 -3.13979 0.00008 0.00065 0.00049 0.00114 -3.13865 D4 1.04978 -0.00007 -0.00067 -0.00039 -0.00106 1.04872 D5 -3.14156 0.00000 0.00000 -0.00008 -0.00008 3.14154 D6 -1.04971 0.00007 0.00067 0.00027 0.00094 -1.04878 D7 3.13989 -0.00008 -0.00065 -0.00062 -0.00127 3.13862 D8 -1.05145 -0.00002 0.00002 -0.00031 -0.00029 -1.05174 D9 1.04040 0.00005 0.00069 0.00004 0.00073 1.04113 D10 -1.05966 0.00011 0.00229 0.00407 0.00636 -1.05330 D11 -3.12966 0.00014 0.00370 0.00305 0.00674 -3.12292 D12 1.04023 -0.00018 -0.00049 0.00282 0.00234 1.04257 D13 1.02938 0.00011 0.00200 0.00443 0.00643 1.03581 D14 -1.04062 0.00014 0.00341 0.00341 0.00682 -1.03381 D15 3.12927 -0.00019 -0.00078 0.00319 0.00241 3.13168 D16 3.12991 0.00010 0.00226 0.00385 0.00611 3.13602 D17 1.05990 0.00012 0.00367 0.00283 0.00650 1.06640 D18 -1.05339 -0.00020 -0.00052 0.00260 0.00209 -1.05130 D19 1.02611 -0.00028 0.00250 -0.00643 -0.00395 1.02216 D20 3.11340 -0.00042 0.00080 -0.00661 -0.00582 3.10758 D21 -1.06121 -0.00013 0.00419 -0.00628 -0.00211 -1.06331 D22 -1.02626 0.00028 -0.00247 0.00674 0.00428 -1.02198 D23 1.06104 0.00013 -0.00417 0.00656 0.00241 1.06345 D24 -3.11357 0.00042 -0.00077 0.00689 0.00612 -3.10745 D25 3.14151 0.00000 0.00002 0.00018 0.00019 -3.14148 D26 -1.05438 -0.00014 -0.00168 0.00000 -0.00168 -1.05606 D27 1.05420 0.00014 0.00172 0.00033 0.00204 1.05623 D28 -3.13015 -0.00010 -0.00225 -0.00398 -0.00623 -3.13637 D29 1.05315 0.00020 0.00053 -0.00273 -0.00220 1.05095 D30 -1.06014 -0.00012 -0.00365 -0.00294 -0.00659 -1.06673 D31 -1.02962 -0.00011 -0.00197 -0.00456 -0.00654 -1.03616 D32 -3.12951 0.00019 0.00081 -0.00331 -0.00251 -3.13202 D33 1.04039 -0.00014 -0.00338 -0.00352 -0.00690 1.03349 D34 1.05942 -0.00011 -0.00227 -0.00420 -0.00647 1.05295 D35 -1.04046 0.00018 0.00051 -0.00295 -0.00244 -1.04291 D36 3.12943 -0.00014 -0.00368 -0.00316 -0.00684 3.12260 Item Value Threshold Converged? Maximum Force 0.003168 0.000015 NO RMS Force 0.000496 0.000010 NO Maximum Displacement 0.013433 0.000060 NO RMS Displacement 0.004946 0.000040 NO Predicted change in Energy=-3.511433D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.881093 -0.100435 0.023821 2 1 0 -3.221615 0.935362 0.029804 3 1 0 -3.255861 -0.610328 -0.863301 4 1 0 -3.221814 -0.616510 0.921856 5 6 0 -0.885516 0.588687 -1.260058 6 6 0 -0.857181 0.593515 1.231240 7 6 0 -0.885664 -1.556933 -0.026659 8 1 0 -1.283538 0.064960 -2.128802 9 1 0 -1.249156 1.616576 -1.242758 10 1 0 0.203932 0.573403 -1.276520 11 1 0 -1.256779 0.070648 2.104801 12 1 0 -1.256822 1.611514 1.219010 13 1 0 0.203782 -1.563630 -0.048438 14 1 0 -1.249134 -2.059105 0.870440 15 1 0 -1.283972 -2.044129 -0.916270 16 7 0 -1.369504 -0.122225 -0.013866 17 6 0 0.601710 0.621820 1.280390 18 7 0 1.761066 0.633590 1.300791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090352 0.000000 3 H 1.089691 1.785488 0.000000 4 H 1.090362 1.789990 1.785492 0.000000 5 C 2.470944 2.690964 2.685812 3.416363 0.000000 6 C 2.456755 2.674108 3.404409 2.674203 2.491464 7 C 2.470965 3.416341 2.685863 2.691035 2.474865 8 H 2.685763 3.028749 2.438763 3.678019 1.089691 9 H 2.686181 2.444189 3.021581 3.682880 1.090455 10 H 3.415015 3.684001 3.679964 4.240812 1.089680 11 H 2.645401 2.985619 3.642758 2.394349 3.424686 12 H 2.645280 2.394118 3.642630 2.985562 2.707365 13 H 3.415057 4.240804 3.679933 3.684184 2.699455 14 H 2.686344 3.682959 3.021881 2.444420 3.417900 15 H 2.685612 3.677891 2.438634 3.028537 2.684898 16 N 1.512215 2.133239 2.125588 2.133294 1.514145 17 C 3.772338 4.034858 4.581970 4.035014 2.943945 18 N 4.870225 5.151076 5.603586 5.151255 3.682983 6 7 8 9 10 6 C 0.000000 7 C 2.491494 0.000000 8 H 3.427977 2.684743 0.000000 9 H 2.705728 3.417921 1.787112 0.000000 10 H 2.723091 2.699575 1.788146 1.789082 0.000000 11 H 1.093699 2.707372 4.233691 3.687289 3.717495 12 H 1.093702 3.424690 3.687870 2.461785 3.072319 13 H 2.723324 1.089684 3.031887 3.694745 2.464771 14 H 2.705586 1.090447 3.675362 4.239840 3.694718 15 H 3.427990 1.089687 2.432795 3.675401 3.032345 16 N 1.524810 1.514151 2.124943 2.132625 2.133986 17 C 1.459993 2.944082 3.935332 3.283523 2.588119 18 N 2.619478 3.683163 4.621154 4.061692 3.011780 11 12 13 14 15 11 H 0.000000 12 H 1.777327 0.000000 13 H 3.072546 3.717704 0.000000 14 H 2.461616 3.687140 1.789077 0.000000 15 H 3.687803 4.233661 1.788134 1.787112 0.000000 16 N 2.130412 2.130382 2.134028 2.132602 2.124939 17 C 2.106519 2.106514 2.588498 3.283449 3.935530 18 N 3.173440 3.173432 3.012197 4.061664 4.621450 16 17 18 16 N 0.000000 17 C 2.472728 0.000000 18 N 3.478513 1.159596 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): 4.4776861 1.7547297 1.7381362 Standard basis: 6-31G(d,p) (6D, 7F) 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.8734252694 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.002403 0.001900 0.003108 Rot= 1.000000 0.000010 0.000301 -0.000189 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=85137826. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.393759567 A.U. after 10 cycles NFock= 10 Conv=0.56D-09 -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 0.000298597 0.000073428 0.000127995 2 1 -0.000063720 -0.000009362 -0.000011206 3 1 0.000019359 0.000006588 0.000011282 4 1 -0.000063867 -0.000004896 -0.000013412 5 6 0.000045050 -0.000015921 0.000191816 6 6 -0.000080287 0.000350351 0.000609397 7 6 0.000044747 0.000175446 0.000083438 8 1 0.000019540 -0.000001496 -0.000022285 9 1 0.000008379 0.000005273 -0.000026576 10 1 -0.000003046 0.000039316 -0.000052474 11 1 0.000062657 0.000056950 -0.000038934 12 1 0.000063440 -0.000062108 0.000030255 13 1 -0.000001714 -0.000064382 0.000007425 14 1 0.000007894 -0.000025714 -0.000009435 15 1 0.000019689 -0.000018193 -0.000013130 16 7 -0.000305806 -0.000402401 -0.000700404 17 6 -0.000096758 -0.000085935 -0.000144207 18 7 0.000025845 -0.000016944 -0.000029545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000700404 RMS 0.000167452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000491191 RMS 0.000089057 Search for a local minimum. Step number 4 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.45D-05 DEPred=-3.51D-05 R= 9.83D-01 TightC=F SS= 1.41D+00 RLast= 2.98D-02 DXNew= 8.4853D-01 8.9448D-02 Trust test= 9.83D-01 RLast= 2.98D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00244 0.00244 0.00244 0.00251 0.04763 Eigenvalues --- 0.04785 0.04867 0.04911 0.05195 0.05514 Eigenvalues --- 0.05739 0.05828 0.05838 0.05880 0.05905 Eigenvalues --- 0.05913 0.05961 0.14262 0.14581 0.15774 Eigenvalues --- 0.15993 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16179 0.16362 Eigenvalues --- 0.23070 0.28729 0.31388 0.31409 0.31563 Eigenvalues --- 0.34582 0.34791 0.34793 0.34793 0.34793 Eigenvalues --- 0.34793 0.34794 0.34794 0.34794 0.34794 Eigenvalues --- 0.34932 0.36734 1.27789 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.46441241D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98627 0.01333 0.00040 Iteration 1 RMS(Cart)= 0.00198002 RMS(Int)= 0.00000239 Iteration 2 RMS(Cart)= 0.00000275 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06047 0.00001 0.00000 0.00003 0.00003 2.06049 R2 2.05922 -0.00002 0.00000 -0.00003 -0.00003 2.05918 R3 2.06049 0.00001 0.00000 0.00003 0.00003 2.06051 R4 2.85767 -0.00019 0.00003 -0.00078 -0.00075 2.85693 R5 2.05922 0.00001 0.00000 0.00004 0.00004 2.05925 R6 2.06066 0.00000 0.00000 0.00000 0.00000 2.06066 R7 2.05920 0.00000 0.00000 -0.00002 -0.00002 2.05917 R8 2.86132 -0.00004 -0.00001 -0.00007 -0.00008 2.86124 R9 2.06679 -0.00008 -0.00001 -0.00017 -0.00018 2.06661 R10 2.06680 -0.00008 -0.00001 -0.00017 -0.00018 2.06662 R11 2.88147 0.00045 -0.00009 0.00202 0.00193 2.88340 R12 2.75899 -0.00008 -0.00010 0.00006 -0.00004 2.75895 R13 2.05920 0.00000 0.00000 -0.00002 -0.00002 2.05919 R14 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R15 2.05921 0.00001 0.00000 0.00004 0.00004 2.05925 R16 2.86133 -0.00004 -0.00001 -0.00008 -0.00008 2.86125 R17 2.19132 0.00002 0.00000 0.00003 0.00002 2.19134 A1 1.91938 -0.00003 -0.00001 -0.00025 -0.00026 1.91913 A2 1.92572 -0.00006 -0.00002 0.00000 -0.00002 1.92570 A3 1.90287 0.00009 0.00001 0.00052 0.00053 1.90340 A4 1.91938 -0.00003 -0.00001 -0.00025 -0.00026 1.91912 A5 1.89309 -0.00006 0.00001 -0.00054 -0.00053 1.89256 A6 1.90293 0.00009 0.00001 0.00052 0.00053 1.90346 A7 1.92185 -0.00002 0.00001 -0.00023 -0.00022 1.92163 A8 1.92453 -0.00005 0.00001 -0.00033 -0.00032 1.92421 A9 1.88993 0.00001 -0.00002 0.00016 0.00014 1.89007 A10 1.92502 -0.00005 0.00000 -0.00027 -0.00027 1.92476 A11 1.89961 0.00002 0.00000 0.00015 0.00015 1.89976 A12 1.90226 0.00009 0.00000 0.00054 0.00055 1.90280 A13 1.89696 -0.00003 0.00009 -0.00019 -0.00010 1.89685 A14 1.88078 0.00014 0.00002 0.00066 0.00068 1.88146 A15 1.92566 0.00013 -0.00005 0.00047 0.00043 1.92609 A16 1.88074 0.00014 0.00002 0.00067 0.00069 1.88143 A17 1.92565 0.00013 -0.00005 0.00049 0.00044 1.92610 A18 1.95231 -0.00049 -0.00003 -0.00206 -0.00209 1.95023 A19 1.92502 -0.00005 0.00000 -0.00027 -0.00027 1.92475 A20 1.92451 -0.00005 0.00001 -0.00032 -0.00032 1.92419 A21 1.90230 0.00009 0.00000 0.00054 0.00054 1.90284 A22 1.92186 -0.00002 0.00001 -0.00023 -0.00022 1.92164 A23 1.89958 0.00002 0.00000 0.00015 0.00015 1.89973 A24 1.88992 0.00001 -0.00002 0.00017 0.00014 1.89006 A25 1.91055 0.00002 0.00003 0.00037 0.00040 1.91095 A26 1.88466 0.00000 0.00000 -0.00014 -0.00014 1.88452 A27 1.91057 0.00002 0.00003 0.00037 0.00040 1.91097 A28 1.92226 -0.00003 -0.00002 -0.00044 -0.00047 1.92180 A29 1.91323 0.00002 -0.00001 0.00031 0.00030 1.91354 A30 1.92229 -0.00003 -0.00002 -0.00047 -0.00049 1.92180 A31 3.12536 -0.00006 0.00003 -0.00151 -0.00148 3.12388 A32 3.15071 0.00003 -0.00001 0.00080 0.00079 3.15150 D1 -1.04115 0.00004 0.00001 0.00077 0.00078 -1.04037 D2 1.05167 0.00002 0.00000 0.00037 0.00037 1.05203 D3 -3.13865 -0.00001 -0.00001 -0.00006 -0.00008 -3.13873 D4 1.04872 0.00003 0.00001 0.00046 0.00047 1.04919 D5 3.14154 0.00000 0.00000 0.00005 0.00006 -3.14159 D6 -1.04878 -0.00003 -0.00001 -0.00038 -0.00039 -1.04917 D7 3.13862 0.00001 0.00002 0.00014 0.00016 3.13878 D8 -1.05174 -0.00002 0.00000 -0.00026 -0.00026 -1.05200 D9 1.04113 -0.00004 -0.00001 -0.00069 -0.00070 1.04042 D10 -1.05330 -0.00002 -0.00008 -0.00254 -0.00262 -1.05592 D11 -3.12292 -0.00002 -0.00008 -0.00233 -0.00241 -3.12533 D12 1.04257 0.00003 -0.00003 -0.00166 -0.00170 1.04087 D13 1.03581 -0.00003 -0.00008 -0.00264 -0.00272 1.03309 D14 -1.03381 -0.00003 -0.00009 -0.00243 -0.00251 -1.03632 D15 3.13168 0.00002 -0.00003 -0.00177 -0.00180 3.12988 D16 3.13602 -0.00002 -0.00008 -0.00256 -0.00264 3.13338 D17 1.06640 -0.00002 -0.00008 -0.00235 -0.00243 1.06398 D18 -1.05130 0.00003 -0.00003 -0.00168 -0.00171 -1.05301 D19 1.02216 0.00005 0.00006 0.00001 0.00007 1.02223 D20 3.10758 0.00006 0.00008 0.00012 0.00020 3.10778 D21 -1.06331 0.00004 0.00004 -0.00008 -0.00005 -1.06336 D22 -1.02198 -0.00005 -0.00006 -0.00047 -0.00053 -1.02251 D23 1.06345 -0.00005 -0.00004 -0.00036 -0.00040 1.06305 D24 -3.10745 -0.00006 -0.00009 -0.00056 -0.00065 -3.10810 D25 -3.14148 0.00000 0.00000 -0.00024 -0.00024 3.14146 D26 -1.05606 0.00001 0.00002 -0.00014 -0.00012 -1.05617 D27 1.05623 -0.00001 -0.00002 -0.00034 -0.00036 1.05587 D28 -3.13637 0.00002 0.00008 0.00261 0.00269 -3.13368 D29 1.05095 -0.00003 0.00003 0.00174 0.00177 1.05272 D30 -1.06673 0.00002 0.00008 0.00239 0.00247 -1.06426 D31 -1.03616 0.00003 0.00009 0.00269 0.00278 -1.03338 D32 -3.13202 -0.00002 0.00004 0.00182 0.00185 -3.13016 D33 1.03349 0.00003 0.00009 0.00247 0.00255 1.03604 D34 1.05295 0.00002 0.00008 0.00259 0.00268 1.05563 D35 -1.04291 -0.00003 0.00003 0.00172 0.00176 -1.04115 D36 3.12260 0.00002 0.00009 0.00237 0.00245 3.12505 Item Value Threshold Converged? Maximum Force 0.000491 0.000015 NO RMS Force 0.000089 0.000010 NO Maximum Displacement 0.009502 0.000060 NO RMS Displacement 0.001980 0.000040 NO Predicted change in Energy=-1.764056D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.881177 -0.100488 0.023817 2 1 0 -3.222312 0.935124 0.029445 3 1 0 -3.255389 -0.610536 -0.863428 4 1 0 -3.222421 -0.616712 0.921585 5 6 0 -0.885479 0.589117 -1.259598 6 6 0 -0.857525 0.594069 1.232102 7 6 0 -0.885503 -1.556655 -0.026073 8 1 0 -1.281037 0.064319 -2.128844 9 1 0 -1.251207 1.616285 -1.243498 10 1 0 0.204008 0.576308 -1.274860 11 1 0 -1.256709 0.071636 2.105992 12 1 0 -1.256446 1.612253 1.220208 13 1 0 0.203985 -1.563457 -0.045107 14 1 0 -1.251019 -2.059526 0.869802 15 1 0 -1.281300 -2.043789 -0.916861 16 7 0 -1.369983 -0.122204 -0.013890 17 6 0 0.601454 0.620736 1.278925 18 7 0 1.760901 0.630302 1.295763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090366 0.000000 3 H 1.089672 1.785323 0.000000 4 H 1.090377 1.790002 1.785328 0.000000 5 C 2.470935 2.691123 2.685626 3.416559 0.000000 6 C 2.457139 2.674868 3.404713 2.674910 2.491861 7 C 2.470956 3.416536 2.685640 2.691233 2.475059 8 H 2.687295 3.030686 2.440239 3.679387 1.089710 9 H 2.685181 2.443281 3.019922 3.682328 1.090454 10 H 3.415110 3.683697 3.680393 4.241235 1.089668 11 H 2.646503 2.986847 3.643835 2.395969 3.425317 12 H 2.646617 2.396049 3.643912 2.987058 2.708110 13 H 3.415150 4.241223 3.680350 3.683894 2.701017 14 H 2.685319 3.682408 3.020126 2.443526 3.418080 15 H 2.687173 3.679259 2.440102 3.030575 2.684462 16 N 1.511821 2.133294 2.124838 2.133349 1.514103 17 C 3.771496 4.035001 4.580496 4.034971 2.942119 18 N 4.868346 5.150620 5.600442 5.150587 3.678979 6 7 8 9 10 6 C 0.000000 7 C 2.491866 0.000000 8 H 3.428695 2.684334 0.000000 9 H 2.707121 3.418100 1.786988 0.000000 10 H 2.722503 2.701116 1.787954 1.788906 0.000000 11 H 1.093604 2.708288 4.234912 3.688503 3.717331 12 H 1.093607 3.425316 3.689560 2.463714 3.071070 13 H 2.722680 1.089675 3.032640 3.696550 2.467972 14 H 2.706966 1.090447 3.674710 4.240003 3.696525 15 H 3.428691 1.089706 2.431670 3.674744 3.033020 16 N 1.525829 1.514106 2.125025 2.132695 2.134340 17 C 1.459974 2.941953 3.932717 3.284218 2.584909 18 N 2.619450 3.678788 4.615372 4.061133 3.005816 11 12 13 14 15 11 H 0.000000 12 H 1.777109 0.000000 13 H 3.071544 3.717393 0.000000 14 H 2.463746 3.688464 1.788904 0.000000 15 H 3.689617 4.234894 1.787945 1.786990 0.000000 16 N 2.131738 2.131719 2.134375 2.132670 2.125020 17 C 2.106732 2.106739 2.584906 3.283723 3.932675 18 N 3.174043 3.174007 3.005745 4.060576 4.615350 16 17 18 16 N 0.000000 17 C 2.471820 0.000000 18 N 3.476189 1.159609 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): 4.4763361 1.7563095 1.7396177 Standard basis: 6-31G(d,p) (6D, 7F) 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9003597212 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000510 -0.001135 -0.001733 Rot= 1.000000 -0.000013 -0.000255 0.000166 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=85137826. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.393761443 A.U. after 10 cycles NFock= 10 Conv=0.33D-09 -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 0.000135207 0.000000380 0.000000001 2 1 -0.000017033 -0.000004713 0.000000125 3 1 -0.000043396 -0.000000250 -0.000001685 4 1 -0.000017157 0.000002192 -0.000004849 5 6 0.000004310 0.000002595 0.000089347 6 6 0.000048525 0.000137913 0.000244735 7 6 0.000003784 0.000074116 0.000045160 8 1 -0.000009642 -0.000012133 0.000000201 9 1 -0.000003338 0.000004099 0.000003698 10 1 -0.000001535 -0.000011321 -0.000007650 11 1 0.000022137 -0.000038403 -0.000053624 12 1 0.000022850 -0.000027259 -0.000059359 13 1 -0.000003207 -0.000002018 -0.000014182 14 1 -0.000003357 0.000000714 0.000005067 15 1 -0.000010259 0.000006543 -0.000010727 16 7 -0.000090199 -0.000125841 -0.000217105 17 6 -0.000037702 -0.000007037 -0.000024093 18 7 0.000000011 0.000000423 0.000004942 ------------------------------------------------------------------- Cartesian Forces: Max 0.000244735 RMS 0.000061075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000142269 RMS 0.000026754 Search for a local minimum. Step number 5 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.88D-06 DEPred=-1.76D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.08D-02 DXNew= 8.4853D-01 3.2500D-02 Trust test= 1.06D+00 RLast= 1.08D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00244 0.00244 0.00244 0.00270 0.04673 Eigenvalues --- 0.04847 0.04872 0.04914 0.05208 0.05526 Eigenvalues --- 0.05771 0.05820 0.05824 0.05882 0.05902 Eigenvalues --- 0.05911 0.05938 0.14259 0.14370 0.14833 Eigenvalues --- 0.15903 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16012 0.16109 0.17045 Eigenvalues --- 0.21220 0.28267 0.31352 0.31409 0.31773 Eigenvalues --- 0.34413 0.34789 0.34793 0.34793 0.34793 Eigenvalues --- 0.34794 0.34794 0.34794 0.34794 0.34827 Eigenvalues --- 0.34881 0.36741 1.27793 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.45344372D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06983 -0.05571 -0.00801 -0.00611 Iteration 1 RMS(Cart)= 0.00056803 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06049 0.00000 0.00000 0.00000 0.00000 2.06050 R2 2.05918 0.00002 0.00000 0.00005 0.00005 2.05923 R3 2.06051 0.00000 0.00000 0.00000 0.00000 2.06052 R4 2.85693 -0.00006 -0.00006 -0.00025 -0.00031 2.85661 R5 2.05925 0.00001 0.00000 0.00003 0.00003 2.05929 R6 2.06066 0.00000 0.00000 0.00002 0.00001 2.06067 R7 2.05917 0.00000 0.00000 -0.00001 -0.00001 2.05917 R8 2.86124 -0.00008 -0.00001 -0.00027 -0.00028 2.86096 R9 2.06661 -0.00003 0.00001 -0.00012 -0.00010 2.06651 R10 2.06662 -0.00003 0.00001 -0.00012 -0.00011 2.06651 R11 2.88340 0.00014 0.00023 0.00060 0.00082 2.88422 R12 2.75895 -0.00004 -0.00005 -0.00008 -0.00013 2.75882 R13 2.05919 0.00000 0.00000 -0.00001 -0.00001 2.05918 R14 2.06065 0.00001 0.00000 0.00002 0.00001 2.06066 R15 2.05925 0.00001 0.00000 0.00003 0.00003 2.05928 R16 2.86125 -0.00008 -0.00001 -0.00026 -0.00027 2.86097 R17 2.19134 0.00000 0.00000 0.00000 0.00000 2.19135 A1 1.91913 -0.00003 -0.00002 -0.00019 -0.00020 1.91892 A2 1.92570 -0.00002 0.00002 -0.00016 -0.00014 1.92556 A3 1.90340 0.00001 0.00002 0.00011 0.00013 1.90353 A4 1.91912 -0.00003 -0.00002 -0.00019 -0.00020 1.91892 A5 1.89256 0.00005 -0.00003 0.00033 0.00030 1.89286 A6 1.90346 0.00001 0.00002 0.00011 0.00013 1.90359 A7 1.92163 0.00001 -0.00001 0.00001 0.00000 1.92163 A8 1.92421 0.00000 -0.00001 -0.00006 -0.00007 1.92414 A9 1.89007 -0.00002 0.00002 -0.00015 -0.00013 1.88994 A10 1.92476 0.00001 -0.00001 0.00008 0.00007 1.92483 A11 1.89976 0.00000 0.00000 0.00003 0.00003 1.89979 A12 1.90280 0.00001 0.00001 0.00009 0.00010 1.90290 A13 1.89685 0.00007 -0.00015 0.00067 0.00052 1.89737 A14 1.88146 -0.00005 -0.00006 -0.00023 -0.00029 1.88117 A15 1.92609 0.00002 0.00019 0.00002 0.00021 1.92630 A16 1.88143 -0.00005 -0.00005 -0.00024 -0.00030 1.88113 A17 1.92610 0.00002 0.00019 -0.00002 0.00017 1.92627 A18 1.95023 -0.00001 -0.00013 -0.00018 -0.00032 1.94991 A19 1.92475 0.00000 -0.00001 0.00008 0.00007 1.92482 A20 1.92419 0.00000 -0.00001 -0.00006 -0.00007 1.92412 A21 1.90284 0.00001 0.00001 0.00011 0.00011 1.90295 A22 1.92164 0.00001 -0.00001 0.00001 0.00000 1.92164 A23 1.89973 0.00000 0.00000 0.00003 0.00003 1.89976 A24 1.89006 -0.00002 0.00002 -0.00016 -0.00014 1.88993 A25 1.91095 0.00000 0.00005 0.00006 0.00011 1.91106 A26 1.88452 0.00000 0.00003 -0.00011 -0.00008 1.88445 A27 1.91097 0.00000 0.00005 0.00006 0.00011 1.91108 A28 1.92180 -0.00001 -0.00007 -0.00010 -0.00017 1.92162 A29 1.91354 0.00001 0.00001 0.00015 0.00016 1.91370 A30 1.92180 0.00000 -0.00007 -0.00006 -0.00013 1.92167 A31 3.12388 0.00001 -0.00010 0.00017 0.00008 3.12396 A32 3.15150 0.00000 0.00005 0.00000 0.00005 3.15155 D1 -1.04037 0.00000 0.00007 0.00003 0.00009 -1.04028 D2 1.05203 0.00000 0.00003 -0.00013 -0.00010 1.05194 D3 -3.13873 -0.00001 -0.00001 -0.00023 -0.00024 -3.13897 D4 1.04919 0.00001 0.00004 0.00005 0.00010 1.04929 D5 -3.14159 0.00000 0.00000 -0.00010 -0.00009 3.14150 D6 -1.04917 -0.00001 -0.00004 -0.00020 -0.00024 -1.04941 D7 3.13878 0.00001 0.00001 0.00009 0.00010 3.13888 D8 -1.05200 0.00000 -0.00002 -0.00006 -0.00009 -1.05209 D9 1.04042 0.00000 -0.00006 -0.00017 -0.00023 1.04019 D10 -1.05592 0.00000 -0.00017 0.00106 0.00089 -1.05503 D11 -3.12533 0.00000 -0.00020 0.00122 0.00102 -3.12431 D12 1.04087 0.00001 -0.00007 0.00126 0.00120 1.04207 D13 1.03309 0.00000 -0.00017 0.00100 0.00084 1.03392 D14 -1.03632 0.00000 -0.00019 0.00116 0.00097 -1.03536 D15 3.12988 0.00000 -0.00007 0.00120 0.00114 3.13102 D16 3.13338 0.00000 -0.00017 0.00117 0.00100 3.13438 D17 1.06398 0.00001 -0.00020 0.00133 0.00113 1.06510 D18 -1.05301 0.00001 -0.00007 0.00138 0.00130 -1.05171 D19 1.02223 0.00001 -0.00013 0.00061 0.00048 1.02270 D20 3.10778 0.00001 -0.00009 0.00056 0.00047 3.10825 D21 -1.06336 0.00001 -0.00017 0.00064 0.00047 -1.06289 D22 -1.02251 -0.00001 0.00010 0.00007 0.00017 -1.02234 D23 1.06305 -0.00001 0.00014 0.00002 0.00016 1.06321 D24 -3.10810 -0.00001 0.00007 0.00010 0.00017 -3.10793 D25 3.14146 0.00000 -0.00001 0.00037 0.00036 -3.14137 D26 -1.05617 0.00000 0.00002 0.00032 0.00035 -1.05583 D27 1.05587 0.00000 -0.00005 0.00040 0.00035 1.05622 D28 -3.13368 0.00000 0.00017 -0.00127 -0.00109 -3.13478 D29 1.05272 -0.00001 0.00007 -0.00147 -0.00140 1.05133 D30 -1.06426 -0.00001 0.00020 -0.00140 -0.00120 -1.06546 D31 -1.03338 0.00000 0.00017 -0.00109 -0.00092 -1.03431 D32 -3.13016 0.00000 0.00007 -0.00130 -0.00123 -3.13139 D33 1.03604 0.00000 0.00019 -0.00123 -0.00103 1.03501 D34 1.05563 0.00000 0.00017 -0.00116 -0.00099 1.05464 D35 -1.04115 -0.00001 0.00007 -0.00136 -0.00129 -1.04245 D36 3.12505 0.00000 0.00020 -0.00129 -0.00110 3.12395 Item Value Threshold Converged? Maximum Force 0.000142 0.000015 NO RMS Force 0.000027 0.000010 NO Maximum Displacement 0.001932 0.000060 NO RMS Displacement 0.000568 0.000040 NO Predicted change in Energy=-2.068646D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.881063 -0.100575 0.023540 2 1 0 -3.222301 0.935004 0.029236 3 1 0 -3.255519 -0.610489 -0.863712 4 1 0 -3.222543 -0.616838 0.921196 5 6 0 -0.885270 0.589104 -1.259384 6 6 0 -0.857635 0.594157 1.232405 7 6 0 -0.885475 -1.556604 -0.025949 8 1 0 -1.281530 0.064935 -2.128713 9 1 0 -1.250184 1.616561 -1.242778 10 1 0 0.204195 0.575364 -1.275047 11 1 0 -1.256683 0.071253 2.106007 12 1 0 -1.256844 1.612165 1.220254 13 1 0 0.203988 -1.563435 -0.046007 14 1 0 -1.250229 -2.059144 0.870432 15 1 0 -1.282054 -2.044068 -0.916231 16 7 0 -1.370031 -0.122330 -0.014022 17 6 0 0.601284 0.621027 1.278821 18 7 0 1.760735 0.630692 1.295431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090367 0.000000 3 H 1.089700 1.785220 0.000000 4 H 1.090378 1.789919 1.785225 0.000000 5 C 2.470777 2.691078 2.685825 3.416441 0.000000 6 C 2.457288 2.674965 3.405103 2.675097 2.491947 7 C 2.470797 3.416418 2.685906 2.691120 2.474960 8 H 2.686650 3.029910 2.439889 3.678898 1.089728 9 H 2.685495 2.443723 3.020730 3.682534 1.090462 10 H 3.414972 3.683934 3.680362 4.241151 1.089665 11 H 2.646659 2.987089 3.644084 2.396216 3.425197 12 H 2.646448 2.395849 3.643872 2.986948 2.708011 13 H 3.415016 4.241146 3.680345 3.684106 2.700406 14 H 2.685672 3.682608 3.021100 2.443940 3.417971 15 H 2.686478 3.678769 2.439769 3.029624 2.684918 16 N 1.511655 2.133244 2.124932 2.133300 1.513955 17 C 3.771362 4.034829 4.580612 4.035078 2.941657 18 N 4.868135 5.150388 5.600467 5.150673 3.678335 6 7 8 9 10 6 C 0.000000 7 C 2.491988 0.000000 8 H 3.428830 2.684747 0.000000 9 H 2.706646 3.417991 1.787011 0.000000 10 H 2.723078 2.700540 1.787921 1.788953 0.000000 11 H 1.093548 2.707942 4.234797 3.688140 3.717502 12 H 1.093552 3.425206 3.689188 2.463045 3.071827 13 H 2.723340 1.089669 3.032493 3.695843 2.466779 14 H 2.706503 1.090454 3.675263 4.239866 3.695816 15 H 3.428848 1.089724 2.432695 3.675304 3.033003 16 N 1.526264 1.513961 2.124811 2.132592 2.134280 17 C 1.459904 2.941930 3.932621 3.282908 2.584958 18 N 2.619383 3.678686 4.615215 4.059566 3.005534 11 12 13 14 15 11 H 0.000000 12 H 1.777349 0.000000 13 H 3.071958 3.717779 0.000000 14 H 2.462778 3.687943 1.788948 0.000000 15 H 3.689058 4.234766 1.787909 1.787010 0.000000 16 N 2.131864 2.131835 2.134325 2.132570 2.124806 17 C 2.106781 2.106756 2.585515 3.283016 3.932931 18 N 3.174085 3.174071 3.006178 4.059771 4.615663 16 17 18 16 N 0.000000 17 C 2.471863 0.000000 18 N 3.476119 1.159611 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): 4.4765609 1.7564497 1.7397448 Standard basis: 6-31G(d,p) (6D, 7F) 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9059238310 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000022 0.000183 -0.000034 Rot= 1.000000 0.000019 0.000005 -0.000030 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=85137826. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.393761666 A.U. after 8 cycles NFock= 8 Conv=0.68D-09 -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 0.000031400 0.000000671 0.000001921 2 1 -0.000004509 0.000002448 0.000001801 3 1 -0.000009203 -0.000000014 0.000000268 4 1 -0.000004401 0.000000701 0.000003732 5 6 -0.000009090 -0.000006777 0.000018054 6 6 0.000004014 0.000028617 0.000045635 7 6 -0.000008542 0.000021936 0.000005556 8 1 -0.000000174 0.000000248 -0.000005067 9 1 -0.000001333 -0.000001333 -0.000003891 10 1 -0.000002300 0.000000081 0.000000477 11 1 0.000012373 -0.000020687 -0.000015208 12 1 0.000011523 -0.000002841 -0.000025467 13 1 -0.000000500 0.000001715 0.000000466 14 1 -0.000001833 -0.000002825 -0.000004047 15 1 0.000000435 -0.000004136 -0.000003185 16 7 -0.000010432 -0.000016609 -0.000031924 17 6 -0.000003220 -0.000002858 0.000010152 18 7 -0.000004210 0.000001665 0.000000729 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045635 RMS 0.000012437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030727 RMS 0.000007987 Search for a local minimum. Step number 6 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.23D-07 DEPred=-2.07D-07 R= 1.08D+00 Trust test= 1.08D+00 RLast= 5.04D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00244 0.00244 0.00245 0.00310 0.04552 Eigenvalues --- 0.04868 0.04876 0.04920 0.05227 0.05527 Eigenvalues --- 0.05624 0.05811 0.05823 0.05880 0.05901 Eigenvalues --- 0.05904 0.05915 0.12123 0.14290 0.14643 Eigenvalues --- 0.15927 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16052 0.16211 0.16840 Eigenvalues --- 0.22867 0.27193 0.31187 0.31413 0.31690 Eigenvalues --- 0.34361 0.34753 0.34793 0.34793 0.34794 Eigenvalues --- 0.34794 0.34794 0.34794 0.34795 0.34823 Eigenvalues --- 0.34895 0.36723 1.27802 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.44105190D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.09226 -0.07997 -0.01532 0.00251 0.00053 Iteration 1 RMS(Cart)= 0.00036795 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06050 0.00000 0.00000 0.00001 0.00001 2.06051 R2 2.05923 0.00000 0.00000 0.00001 0.00002 2.05925 R3 2.06052 0.00000 0.00000 0.00001 0.00001 2.06053 R4 2.85661 -0.00001 -0.00003 -0.00007 -0.00010 2.85651 R5 2.05929 0.00000 0.00000 0.00001 0.00002 2.05930 R6 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R7 2.05917 0.00000 0.00000 -0.00001 -0.00001 2.05916 R8 2.86096 -0.00002 -0.00003 -0.00006 -0.00009 2.86087 R9 2.06651 -0.00001 -0.00002 -0.00002 -0.00003 2.06647 R10 2.06651 -0.00001 -0.00002 -0.00002 -0.00003 2.06648 R11 2.88422 0.00002 0.00008 0.00014 0.00022 2.88444 R12 2.75882 -0.00001 -0.00002 -0.00001 -0.00004 2.75878 R13 2.05918 0.00000 0.00000 0.00000 0.00000 2.05917 R14 2.06066 0.00000 0.00000 0.00000 0.00000 2.06066 R15 2.05928 0.00000 0.00000 0.00001 0.00002 2.05930 R16 2.86097 -0.00002 -0.00003 -0.00007 -0.00010 2.86087 R17 2.19135 0.00000 0.00000 0.00000 0.00000 2.19134 A1 1.91892 -0.00001 -0.00002 -0.00003 -0.00006 1.91887 A2 1.92556 0.00000 -0.00002 -0.00005 -0.00006 1.92550 A3 1.90353 0.00000 0.00002 0.00002 0.00004 1.90357 A4 1.91892 -0.00001 -0.00002 -0.00003 -0.00006 1.91886 A5 1.89286 0.00001 0.00002 0.00009 0.00011 1.89297 A6 1.90359 0.00000 0.00002 0.00001 0.00003 1.90363 A7 1.92163 0.00000 0.00000 -0.00003 -0.00003 1.92160 A8 1.92414 0.00000 -0.00001 -0.00002 -0.00003 1.92411 A9 1.88994 0.00000 -0.00001 0.00003 0.00002 1.88995 A10 1.92483 0.00000 0.00000 0.00000 0.00001 1.92483 A11 1.89979 0.00000 0.00001 0.00003 0.00003 1.89982 A12 1.90290 0.00000 0.00002 -0.00001 0.00001 1.90291 A13 1.89737 0.00003 0.00007 0.00025 0.00032 1.89769 A14 1.88117 -0.00003 -0.00001 -0.00018 -0.00018 1.88099 A15 1.92630 -0.00001 0.00001 -0.00005 -0.00004 1.92626 A16 1.88113 -0.00002 -0.00001 -0.00015 -0.00016 1.88097 A17 1.92627 0.00000 0.00000 0.00002 0.00002 1.92628 A18 1.94991 0.00003 -0.00006 0.00011 0.00005 1.94996 A19 1.92482 0.00000 0.00000 0.00001 0.00001 1.92483 A20 1.92412 0.00000 -0.00001 -0.00001 -0.00003 1.92409 A21 1.90295 0.00000 0.00002 -0.00003 -0.00001 1.90294 A22 1.92164 0.00000 0.00000 -0.00003 -0.00003 1.92161 A23 1.89976 0.00000 0.00001 0.00003 0.00003 1.89979 A24 1.88993 0.00000 -0.00001 0.00004 0.00002 1.88995 A25 1.91106 0.00000 0.00002 0.00000 0.00002 1.91109 A26 1.88445 -0.00001 -0.00001 -0.00008 -0.00009 1.88435 A27 1.91108 0.00000 0.00002 0.00001 0.00003 1.91111 A28 1.92162 0.00001 -0.00002 0.00005 0.00003 1.92165 A29 1.91370 0.00000 0.00002 0.00002 0.00004 1.91374 A30 1.92167 0.00000 -0.00002 -0.00001 -0.00003 1.92164 A31 3.12396 0.00000 -0.00001 0.00006 0.00006 3.12402 A32 3.15155 -0.00001 0.00001 -0.00011 -0.00010 3.15145 D1 -1.04028 0.00000 0.00002 0.00011 0.00012 -1.04015 D2 1.05194 0.00000 0.00000 0.00012 0.00012 1.05205 D3 -3.13897 0.00000 -0.00002 0.00007 0.00004 -3.13893 D4 1.04929 0.00000 0.00002 0.00013 0.00014 1.04943 D5 3.14150 0.00000 -0.00001 0.00014 0.00014 -3.14155 D6 -1.04941 0.00000 -0.00003 0.00009 0.00006 -1.04935 D7 3.13888 0.00000 0.00001 0.00014 0.00016 3.13904 D8 -1.05209 0.00000 -0.00001 0.00016 0.00015 -1.05194 D9 1.04019 0.00000 -0.00003 0.00011 0.00008 1.04027 D10 -1.05503 0.00000 0.00004 -0.00045 -0.00041 -1.05544 D11 -3.12431 0.00000 0.00005 -0.00039 -0.00033 -3.12464 D12 1.04207 0.00000 0.00008 -0.00042 -0.00034 1.04172 D13 1.03392 0.00000 0.00003 -0.00046 -0.00043 1.03350 D14 -1.03536 0.00000 0.00005 -0.00039 -0.00034 -1.03570 D15 3.13102 0.00000 0.00007 -0.00043 -0.00035 3.13066 D16 3.13438 0.00000 0.00005 -0.00044 -0.00039 3.13399 D17 1.06510 0.00000 0.00007 -0.00038 -0.00031 1.06479 D18 -1.05171 0.00000 0.00009 -0.00041 -0.00032 -1.05203 D19 1.02270 0.00000 0.00006 -0.00046 -0.00040 1.02230 D20 3.10825 0.00000 0.00007 -0.00048 -0.00041 3.10784 D21 -1.06289 0.00000 0.00006 -0.00042 -0.00036 -1.06325 D22 -1.02234 0.00000 -0.00001 -0.00058 -0.00059 -1.02293 D23 1.06321 0.00000 -0.00001 -0.00060 -0.00061 1.06260 D24 -3.10793 0.00000 -0.00001 -0.00054 -0.00055 -3.10848 D25 -3.14137 0.00000 0.00003 -0.00057 -0.00054 3.14127 D26 -1.05583 0.00000 0.00003 -0.00059 -0.00056 -1.05638 D27 1.05622 0.00000 0.00003 -0.00053 -0.00050 1.05572 D28 -3.13478 0.00000 -0.00006 0.00061 0.00056 -3.13422 D29 1.05133 0.00000 -0.00010 0.00059 0.00049 1.05181 D30 -1.06546 0.00000 -0.00007 0.00051 0.00044 -1.06502 D31 -1.03431 0.00000 -0.00004 0.00062 0.00058 -1.03373 D32 -3.13139 0.00000 -0.00008 0.00059 0.00051 -3.13088 D33 1.03501 0.00000 -0.00005 0.00052 0.00047 1.03547 D34 1.05464 0.00000 -0.00005 0.00062 0.00058 1.05522 D35 -1.04245 0.00000 -0.00009 0.00060 0.00051 -1.04194 D36 3.12395 0.00000 -0.00006 0.00053 0.00046 3.12442 Item Value Threshold Converged? Maximum Force 0.000031 0.000015 NO RMS Force 0.000008 0.000010 YES Maximum Displacement 0.001164 0.000060 NO RMS Displacement 0.000368 0.000040 NO Predicted change in Energy=-2.762079D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.880996 -0.100610 0.023680 2 1 0 -3.222320 0.934948 0.029313 3 1 0 -3.255685 -0.610641 -0.863417 4 1 0 -3.222347 -0.616752 0.921464 5 6 0 -0.885469 0.589135 -1.259502 6 6 0 -0.857553 0.594280 1.232367 7 6 0 -0.885387 -1.556497 -0.026021 8 1 0 -1.281482 0.064720 -2.128806 9 1 0 -1.250758 1.616461 -1.243080 10 1 0 0.203997 0.575782 -1.275121 11 1 0 -1.256908 0.071465 2.105859 12 1 0 -1.256427 1.612394 1.219786 13 1 0 0.204083 -1.563246 -0.045678 14 1 0 -1.250443 -2.059194 0.870147 15 1 0 -1.281580 -2.043907 -0.916515 16 7 0 -1.370023 -0.122304 -0.014118 17 6 0 0.601346 0.620671 1.279099 18 7 0 1.760793 0.630076 1.296020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090373 0.000000 3 H 1.089709 1.785197 0.000000 4 H 1.090384 1.789889 1.785202 0.000000 5 C 2.470715 2.691004 2.685939 3.416398 0.000000 6 C 2.457258 2.674979 3.405170 2.674978 2.492031 7 C 2.470735 3.416374 2.685924 2.691139 2.474916 8 H 2.686816 3.030120 2.440246 3.679064 1.089737 9 H 2.685273 2.443461 3.020573 3.682343 1.090461 10 H 3.414905 3.683775 3.680557 4.241103 1.089660 11 H 2.646269 2.986719 3.643759 2.395701 3.425144 12 H 2.646559 2.396016 3.643989 2.987127 2.707682 13 H 3.414942 4.241088 3.680509 3.683970 2.700599 14 H 2.685380 3.682416 3.020686 2.443702 3.417932 15 H 2.686727 3.678945 2.440115 3.030101 2.684670 16 N 1.511601 2.133230 2.124972 2.133283 1.513909 17 C 3.771343 4.034991 4.580742 4.034817 2.942127 18 N 4.868158 5.150622 5.600679 5.150394 3.679005 6 7 8 9 10 6 C 0.000000 7 C 2.492018 0.000000 8 H 3.428941 2.684575 0.000000 9 H 2.706899 3.417951 1.786996 0.000000 10 H 2.723000 2.700670 1.787908 1.788953 0.000000 11 H 1.093530 2.707988 4.234743 3.688149 3.717473 12 H 1.093534 3.425139 3.689038 2.462876 3.071151 13 H 2.723121 1.089668 3.032589 3.696061 2.467178 14 H 2.706749 1.090453 3.675009 4.239831 3.696034 15 H 3.428924 1.089733 2.432274 3.675035 3.032871 16 N 1.526382 1.513909 2.124788 2.132575 2.134243 17 C 1.459886 2.941729 3.932930 3.283789 2.585331 18 N 2.619365 3.678472 4.615680 4.060717 3.006214 11 12 13 14 15 11 H 0.000000 12 H 1.777523 0.000000 13 H 3.071790 3.717416 0.000000 14 H 2.463075 3.688204 1.788951 0.000000 15 H 3.689194 4.234732 1.787899 1.786998 0.000000 16 N 2.131817 2.131807 2.134272 2.132549 2.124782 17 C 2.106720 2.106740 2.585024 3.282993 3.932697 18 N 3.174021 3.174017 3.005689 4.059690 4.615358 16 17 18 16 N 0.000000 17 C 2.471986 0.000000 18 N 3.476284 1.159609 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): 4.4765875 1.7563790 1.7396648 Standard basis: 6-31G(d,p) (6D, 7F) 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9047496988 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000049 -0.000210 0.000196 Rot= 1.000000 -0.000029 0.000022 0.000032 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=85137826. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.393761686 A.U. after 8 cycles NFock= 8 Conv=0.51D-09 -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 -0.000007567 0.000001870 0.000001677 2 1 0.000000318 0.000001380 0.000001791 3 1 0.000002222 0.000000774 -0.000000342 4 1 -0.000000026 0.000000314 0.000000306 5 6 -0.000002319 -0.000003397 0.000003054 6 6 -0.000004788 -0.000008154 -0.000010773 7 6 -0.000003276 -0.000000264 -0.000006120 8 1 0.000000547 0.000002771 -0.000000543 9 1 0.000000504 -0.000000178 -0.000000508 10 1 0.000003718 -0.000001030 0.000000587 11 1 0.000002832 -0.000002682 0.000001567 12 1 0.000003145 0.000001715 -0.000000660 13 1 0.000000467 -0.000001336 -0.000001699 14 1 0.000000617 -0.000000658 -0.000000343 15 1 -0.000000817 -0.000001815 0.000002030 16 7 0.000004431 0.000003887 0.000011050 17 6 -0.000000941 0.000008269 -0.000000949 18 7 0.000000933 -0.000001467 -0.000000127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011050 RMS 0.000003479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008869 RMS 0.000002475 Search for a local minimum. Step number 7 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.96D-08 DEPred=-2.76D-08 R= 7.10D-01 Trust test= 7.10D-01 RLast= 2.51D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00244 0.00244 0.00259 0.00396 0.04460 Eigenvalues --- 0.04794 0.04876 0.04977 0.05205 0.05383 Eigenvalues --- 0.05675 0.05807 0.05824 0.05879 0.05883 Eigenvalues --- 0.05908 0.05913 0.11552 0.14571 0.14638 Eigenvalues --- 0.15938 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16038 0.16046 0.16228 0.17317 Eigenvalues --- 0.21806 0.26356 0.31058 0.31469 0.31574 Eigenvalues --- 0.34354 0.34765 0.34793 0.34793 0.34793 Eigenvalues --- 0.34794 0.34794 0.34794 0.34821 0.34851 Eigenvalues --- 0.34913 0.36950 1.27798 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.78865197D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.75780 0.30043 -0.07164 0.01167 0.00174 Iteration 1 RMS(Cart)= 0.00028594 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06051 0.00000 0.00000 0.00001 0.00000 2.06051 R2 2.05925 0.00000 0.00000 0.00000 0.00000 2.05925 R3 2.06053 0.00000 0.00000 0.00000 0.00000 2.06053 R4 2.85651 0.00001 0.00002 -0.00001 0.00001 2.85652 R5 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R6 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R7 2.05916 0.00000 0.00000 0.00001 0.00001 2.05917 R8 2.86087 0.00000 0.00000 -0.00001 -0.00001 2.86086 R9 2.06647 0.00000 0.00000 0.00000 0.00000 2.06647 R10 2.06648 0.00000 0.00000 0.00000 0.00000 2.06648 R11 2.88444 -0.00001 -0.00004 0.00002 -0.00002 2.88442 R12 2.75878 0.00000 -0.00001 0.00001 0.00000 2.75878 R13 2.05917 0.00000 0.00000 0.00000 0.00000 2.05918 R14 2.06066 0.00000 0.00000 0.00000 0.00000 2.06066 R15 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R16 2.86087 0.00000 0.00001 -0.00001 0.00000 2.86088 R17 2.19134 0.00000 0.00000 0.00000 0.00000 2.19134 A1 1.91887 0.00000 0.00000 0.00000 0.00000 1.91887 A2 1.92550 0.00000 0.00001 -0.00001 -0.00001 1.92549 A3 1.90357 0.00000 -0.00001 0.00001 0.00000 1.90357 A4 1.91886 0.00000 0.00000 0.00000 0.00000 1.91887 A5 1.89297 0.00000 0.00000 -0.00001 -0.00001 1.89295 A6 1.90363 0.00000 -0.00001 0.00001 0.00001 1.90364 A7 1.92160 0.00000 0.00001 -0.00002 -0.00001 1.92159 A8 1.92411 0.00000 0.00001 -0.00001 0.00000 1.92410 A9 1.88995 0.00000 -0.00002 0.00004 0.00002 1.88998 A10 1.92483 0.00000 0.00001 -0.00001 0.00000 1.92483 A11 1.89982 0.00000 -0.00001 0.00002 0.00001 1.89983 A12 1.90291 0.00000 0.00000 -0.00001 -0.00002 1.90290 A13 1.89769 0.00000 -0.00004 0.00009 0.00005 1.89774 A14 1.88099 0.00000 0.00002 -0.00002 0.00000 1.88099 A15 1.92626 0.00000 0.00001 -0.00002 -0.00001 1.92625 A16 1.88097 0.00000 0.00001 -0.00004 -0.00002 1.88095 A17 1.92628 -0.00001 -0.00001 -0.00005 -0.00006 1.92623 A18 1.94996 0.00001 -0.00001 0.00004 0.00003 1.94999 A19 1.92483 0.00000 0.00001 -0.00001 -0.00001 1.92482 A20 1.92409 0.00000 0.00001 -0.00001 -0.00001 1.92408 A21 1.90294 0.00000 0.00000 0.00000 0.00000 1.90295 A22 1.92161 0.00000 0.00001 -0.00003 -0.00001 1.92160 A23 1.89979 0.00000 -0.00001 0.00001 0.00000 1.89980 A24 1.88995 0.00000 -0.00002 0.00004 0.00002 1.88997 A25 1.91109 0.00000 0.00000 0.00001 0.00001 1.91110 A26 1.88435 0.00000 0.00002 -0.00003 -0.00001 1.88434 A27 1.91111 0.00000 0.00000 0.00001 0.00001 1.91112 A28 1.92165 0.00000 -0.00001 -0.00001 -0.00002 1.92163 A29 1.91374 0.00000 -0.00001 -0.00001 -0.00002 1.91372 A30 1.92164 0.00001 0.00000 0.00003 0.00003 1.92167 A31 3.12402 0.00000 0.00001 0.00001 0.00003 3.12405 A32 3.15145 0.00000 0.00001 -0.00001 0.00000 3.15145 D1 -1.04015 0.00000 -0.00003 -0.00006 -0.00009 -1.04025 D2 1.05205 0.00000 -0.00004 -0.00008 -0.00012 1.05193 D3 -3.13893 0.00000 -0.00003 -0.00006 -0.00009 -3.13901 D4 1.04943 0.00000 -0.00003 -0.00006 -0.00009 1.04934 D5 -3.14155 0.00000 -0.00004 -0.00008 -0.00012 3.14151 D6 -1.04935 0.00000 -0.00003 -0.00006 -0.00009 -1.04943 D7 3.13904 0.00000 -0.00003 -0.00006 -0.00009 3.13895 D8 -1.05194 0.00000 -0.00004 -0.00008 -0.00012 -1.05206 D9 1.04027 0.00000 -0.00002 -0.00006 -0.00009 1.04018 D10 -1.05544 0.00000 0.00018 -0.00022 -0.00005 -1.05549 D11 -3.12464 0.00000 0.00016 -0.00019 -0.00003 -3.12467 D12 1.04172 0.00000 0.00017 -0.00021 -0.00004 1.04168 D13 1.03350 0.00000 0.00018 -0.00022 -0.00004 1.03346 D14 -1.03570 0.00000 0.00016 -0.00018 -0.00002 -1.03572 D15 3.13066 0.00000 0.00017 -0.00021 -0.00003 3.13063 D16 3.13399 0.00000 0.00018 -0.00023 -0.00005 3.13394 D17 1.06479 0.00000 0.00016 -0.00019 -0.00003 1.06476 D18 -1.05203 0.00000 0.00017 -0.00022 -0.00004 -1.05207 D19 1.02230 0.00000 0.00013 0.00038 0.00051 1.02282 D20 3.10784 0.00000 0.00013 0.00037 0.00051 3.10834 D21 -1.06325 0.00000 0.00012 0.00037 0.00049 -1.06276 D22 -1.02293 0.00000 0.00015 0.00031 0.00046 -1.02247 D23 1.06260 0.00000 0.00016 0.00030 0.00046 1.06306 D24 -3.10848 0.00000 0.00014 0.00030 0.00044 -3.10804 D25 3.14127 0.00000 0.00016 0.00037 0.00053 -3.14139 D26 -1.05638 0.00001 0.00016 0.00036 0.00052 -1.05586 D27 1.05572 0.00000 0.00014 0.00037 0.00051 1.05622 D28 -3.13422 0.00000 -0.00022 0.00011 -0.00011 -3.13433 D29 1.05181 0.00000 -0.00022 0.00010 -0.00012 1.05169 D30 -1.06502 0.00000 -0.00020 0.00009 -0.00010 -1.06512 D31 -1.03373 0.00000 -0.00022 0.00010 -0.00012 -1.03384 D32 -3.13088 0.00000 -0.00022 0.00009 -0.00013 -3.13101 D33 1.03547 0.00000 -0.00020 0.00009 -0.00011 1.03537 D34 1.05522 0.00000 -0.00022 0.00010 -0.00012 1.05510 D35 -1.04194 0.00000 -0.00022 0.00009 -0.00013 -1.04206 D36 3.12442 0.00000 -0.00020 0.00009 -0.00011 3.12431 Item Value Threshold Converged? Maximum Force 0.000009 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.001468 0.000060 NO RMS Displacement 0.000286 0.000040 NO Predicted change in Energy=-6.227730D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.881004 -0.100516 0.023643 2 1 0 -3.222220 0.935079 0.029385 3 1 0 -3.255693 -0.610401 -0.863538 4 1 0 -3.222460 -0.616728 0.921347 5 6 0 -0.885326 0.589049 -1.259420 6 6 0 -0.857559 0.594162 1.232417 7 6 0 -0.885531 -1.556608 -0.026018 8 1 0 -1.281296 0.064690 -2.128777 9 1 0 -1.250532 1.616404 -1.243018 10 1 0 0.204145 0.575611 -1.274939 11 1 0 -1.256583 0.071072 2.105896 12 1 0 -1.256734 1.612161 1.220038 13 1 0 0.203938 -1.563465 -0.045744 14 1 0 -1.250575 -2.059273 0.870172 15 1 0 -1.281822 -2.043999 -0.916478 16 7 0 -1.370027 -0.122367 -0.014086 17 6 0 0.601337 0.621057 1.278914 18 7 0 1.760783 0.630853 1.295685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090375 0.000000 3 H 1.089709 1.785201 0.000000 4 H 1.090385 1.789888 1.785205 0.000000 5 C 2.470725 2.691065 2.685897 3.416408 0.000000 6 C 2.457242 2.674908 3.405150 2.675028 2.491997 7 C 2.470746 3.416385 2.685966 2.691118 2.474899 8 H 2.686870 3.030252 2.440251 3.679091 1.089736 9 H 2.685271 2.443516 3.020486 3.682371 1.090460 10 H 3.414909 3.683810 3.680537 4.241105 1.089664 11 H 2.646500 2.986994 3.643951 2.396017 3.425126 12 H 2.646295 2.395669 3.643749 2.986846 2.707843 13 H 3.414953 4.241100 3.680511 3.683990 2.700523 14 H 2.685449 3.682451 3.020840 2.443744 3.417920 15 H 2.686697 3.678955 2.440118 3.029981 2.684728 16 N 1.511606 2.133238 2.124966 2.133293 1.513904 17 C 3.771349 4.034789 4.580750 4.035021 2.941825 18 N 4.868180 5.150378 5.600713 5.150661 3.678615 6 7 8 9 10 6 C 0.000000 7 C 2.492038 0.000000 8 H 3.428924 2.684555 0.000000 9 H 2.706877 3.417940 1.786989 0.000000 10 H 2.722938 2.700658 1.787908 1.788953 0.000000 11 H 1.093530 2.707781 4.234750 3.688267 3.717301 12 H 1.093534 3.425134 3.689150 2.463067 3.071402 13 H 2.723202 1.089669 3.032464 3.696014 2.467097 14 H 2.706732 1.090452 3.675032 4.239831 3.695987 15 H 3.428942 1.089732 2.432333 3.675073 3.032977 16 N 1.526371 1.513910 2.124801 2.132575 2.134230 17 C 1.459885 2.942082 3.932711 3.283333 2.584955 18 N 2.619364 3.678975 4.615380 4.060092 3.005708 11 12 13 14 15 11 H 0.000000 12 H 1.777555 0.000000 13 H 3.071545 3.717576 0.000000 14 H 2.462807 3.688071 1.788948 0.000000 15 H 3.689026 4.234719 1.787896 1.786989 0.000000 16 N 2.131810 2.131780 2.134275 2.132553 2.124797 17 C 2.106716 2.106699 2.585495 3.283415 3.933009 18 N 3.174004 3.173972 3.006365 4.060310 4.615836 16 17 18 16 N 0.000000 17 C 2.472004 0.000000 18 N 3.476322 1.159609 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): 4.4765935 1.7563620 1.7396427 Standard basis: 6-31G(d,p) (6D, 7F) 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9043772469 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000017 0.000256 -0.000118 Rot= 1.000000 0.000028 -0.000015 -0.000037 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=85137826. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.393761689 A.U. after 8 cycles NFock= 8 Conv=0.41D-09 -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 -0.000006584 -0.000000130 0.000000468 2 1 0.000001193 -0.000000050 0.000000376 3 1 0.000001182 0.000000214 0.000000501 4 1 0.000001218 0.000000595 0.000000788 5 6 -0.000000432 -0.000001486 -0.000002883 6 6 -0.000000926 -0.000004976 -0.000008397 7 6 -0.000000179 0.000001090 -0.000000420 8 1 -0.000001217 0.000001169 0.000000566 9 1 0.000000404 0.000000899 0.000000378 10 1 -0.000000375 -0.000000187 -0.000001199 11 1 -0.000000301 0.000001537 0.000001897 12 1 0.000000297 0.000000959 0.000002501 13 1 0.000001430 0.000000346 -0.000000628 14 1 -0.000000077 -0.000000290 0.000000041 15 1 -0.000000544 0.000000337 0.000000473 16 7 0.000002945 0.000004366 0.000004927 17 6 0.000000662 -0.000003409 0.000001369 18 7 0.000001304 -0.000000985 -0.000000759 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008397 RMS 0.000002148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004890 RMS 0.000001317 Search for a local minimum. Step number 8 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -2.96D-09 DEPred=-6.23D-09 R= 4.75D-01 Trust test= 4.75D-01 RLast= 1.56D-03 DXMaxT set to 5.05D-01 ITU= 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00244 0.00244 0.00330 0.00520 0.04570 Eigenvalues --- 0.04794 0.04885 0.05032 0.05248 0.05291 Eigenvalues --- 0.05801 0.05813 0.05847 0.05877 0.05880 Eigenvalues --- 0.05913 0.05970 0.12305 0.14521 0.15012 Eigenvalues --- 0.15930 0.15978 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16006 0.16144 0.16183 0.17130 Eigenvalues --- 0.21552 0.26117 0.31039 0.31498 0.31559 Eigenvalues --- 0.34373 0.34780 0.34793 0.34793 0.34794 Eigenvalues --- 0.34794 0.34794 0.34812 0.34835 0.34858 Eigenvalues --- 0.34894 0.36832 1.27810 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-5.29272305D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.56080 0.35046 0.09226 -0.01343 0.00992 Iteration 1 RMS(Cart)= 0.00011895 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R2 2.05925 0.00000 0.00000 0.00000 0.00000 2.05925 R3 2.06053 0.00000 0.00000 0.00000 0.00000 2.06053 R4 2.85652 0.00000 0.00001 0.00000 0.00001 2.85654 R5 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R6 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R7 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R8 2.86086 0.00000 0.00001 0.00000 0.00001 2.86087 R9 2.06647 0.00000 0.00000 0.00000 0.00000 2.06648 R10 2.06648 0.00000 0.00000 0.00000 0.00000 2.06648 R11 2.88442 0.00000 -0.00003 -0.00001 -0.00003 2.88439 R12 2.75878 0.00000 0.00000 0.00000 0.00000 2.75879 R13 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R14 2.06066 0.00000 0.00000 0.00000 0.00000 2.06066 R15 2.05930 0.00000 0.00000 0.00000 0.00000 2.05929 R16 2.86088 0.00000 0.00001 0.00000 0.00001 2.86088 R17 2.19134 0.00000 0.00000 0.00000 0.00000 2.19134 A1 1.91887 0.00000 0.00001 0.00000 0.00001 1.91888 A2 1.92549 0.00000 0.00001 0.00000 0.00001 1.92550 A3 1.90357 0.00000 -0.00001 0.00001 0.00000 1.90357 A4 1.91887 0.00000 0.00001 0.00000 0.00001 1.91887 A5 1.89295 0.00000 0.00000 -0.00002 -0.00002 1.89294 A6 1.90364 0.00000 -0.00001 0.00001 -0.00001 1.90363 A7 1.92159 0.00000 0.00001 -0.00001 0.00000 1.92159 A8 1.92410 0.00000 0.00001 0.00000 0.00000 1.92411 A9 1.88998 0.00000 -0.00001 0.00001 0.00000 1.88998 A10 1.92483 0.00000 0.00000 -0.00001 0.00000 1.92483 A11 1.89983 0.00000 -0.00001 0.00001 0.00000 1.89983 A12 1.90290 0.00000 0.00000 0.00000 0.00000 1.90290 A13 1.89774 0.00000 -0.00005 0.00002 -0.00003 1.89772 A14 1.88099 0.00000 0.00001 0.00001 0.00001 1.88101 A15 1.92625 0.00000 0.00000 -0.00002 -0.00001 1.92624 A16 1.88095 0.00000 0.00002 0.00001 0.00002 1.88097 A17 1.92623 0.00000 0.00002 -0.00002 0.00000 1.92623 A18 1.94999 0.00000 0.00000 0.00000 0.00000 1.95000 A19 1.92482 0.00000 0.00000 -0.00001 0.00000 1.92482 A20 1.92408 0.00000 0.00001 0.00000 0.00000 1.92409 A21 1.90295 0.00000 -0.00001 0.00000 -0.00001 1.90294 A22 1.92160 0.00000 0.00001 -0.00001 0.00000 1.92160 A23 1.89980 0.00000 -0.00001 0.00001 0.00000 1.89980 A24 1.88997 0.00000 -0.00001 0.00001 0.00000 1.88997 A25 1.91110 0.00000 -0.00001 0.00001 0.00000 1.91110 A26 1.88434 0.00000 0.00001 0.00000 0.00001 1.88435 A27 1.91112 0.00000 -0.00001 0.00001 0.00000 1.91112 A28 1.92163 0.00000 0.00001 0.00000 0.00001 1.92164 A29 1.91372 0.00000 0.00000 -0.00001 -0.00001 1.91371 A30 1.92167 0.00000 -0.00001 0.00000 -0.00001 1.92166 A31 3.12405 0.00000 0.00000 0.00000 0.00000 3.12405 A32 3.15145 0.00000 0.00000 0.00001 0.00001 3.15146 D1 -1.04025 0.00000 0.00002 0.00000 0.00003 -1.04022 D2 1.05193 0.00000 0.00004 0.00001 0.00005 1.05198 D3 -3.13901 0.00000 0.00003 0.00001 0.00004 -3.13897 D4 1.04934 0.00000 0.00002 0.00000 0.00003 1.04936 D5 3.14151 0.00000 0.00004 0.00000 0.00004 3.14156 D6 -1.04943 0.00000 0.00004 0.00000 0.00004 -1.04939 D7 3.13895 0.00000 0.00003 0.00000 0.00002 3.13897 D8 -1.05206 0.00000 0.00004 0.00000 0.00004 -1.05201 D9 1.04018 0.00000 0.00004 0.00000 0.00004 1.04022 D10 -1.05549 0.00000 0.00009 0.00004 0.00012 -1.05537 D11 -3.12467 0.00000 0.00007 0.00004 0.00010 -3.12456 D12 1.04168 0.00000 0.00007 0.00005 0.00012 1.04180 D13 1.03346 0.00000 0.00009 0.00004 0.00012 1.03358 D14 -1.03572 0.00000 0.00007 0.00004 0.00010 -1.03562 D15 3.13063 0.00000 0.00007 0.00005 0.00011 3.13074 D16 3.13394 0.00000 0.00009 0.00003 0.00012 3.13406 D17 1.06476 0.00000 0.00007 0.00003 0.00010 1.06487 D18 -1.05207 0.00000 0.00007 0.00004 0.00011 -1.05196 D19 1.02282 0.00000 -0.00019 -0.00001 -0.00020 1.02262 D20 3.10834 0.00000 -0.00019 0.00000 -0.00019 3.10816 D21 -1.06276 0.00000 -0.00018 -0.00002 -0.00020 -1.06296 D22 -1.02247 0.00000 -0.00015 -0.00004 -0.00018 -1.02265 D23 1.06306 0.00000 -0.00014 -0.00003 -0.00017 1.06289 D24 -3.10804 0.00000 -0.00014 -0.00005 -0.00018 -3.10822 D25 -3.14139 0.00000 -0.00018 -0.00002 -0.00020 -3.14159 D26 -1.05586 0.00000 -0.00018 -0.00002 -0.00019 -1.05605 D27 1.05622 0.00000 -0.00017 -0.00003 -0.00020 1.05602 D28 -3.13433 0.00000 -0.00003 -0.00002 -0.00005 -3.13439 D29 1.05169 0.00000 -0.00001 -0.00003 -0.00004 1.05164 D30 -1.06512 0.00000 -0.00002 -0.00002 -0.00005 -1.06517 D31 -1.03384 0.00000 -0.00003 -0.00003 -0.00006 -1.03390 D32 -3.13101 0.00000 -0.00001 -0.00004 -0.00005 -3.13106 D33 1.03537 0.00000 -0.00002 -0.00003 -0.00005 1.03532 D34 1.05510 0.00000 -0.00003 -0.00003 -0.00005 1.05504 D35 -1.04206 0.00000 -0.00001 -0.00004 -0.00005 -1.04211 D36 3.12431 0.00000 -0.00002 -0.00003 -0.00005 3.12426 Item Value Threshold Converged? Maximum Force 0.000005 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000543 0.000060 NO RMS Displacement 0.000119 0.000040 NO Predicted change in Energy=-1.659608D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.881015 -0.100556 0.023652 2 1 0 -3.222274 0.935023 0.029350 3 1 0 -3.255674 -0.610502 -0.863507 4 1 0 -3.222431 -0.616747 0.921383 5 6 0 -0.885375 0.589078 -1.259452 6 6 0 -0.857572 0.594203 1.232386 7 6 0 -0.885466 -1.556561 -0.026022 8 1 0 -1.281434 0.064759 -2.128791 9 1 0 -1.250526 1.616452 -1.243002 10 1 0 0.204095 0.575586 -1.275046 11 1 0 -1.256718 0.071226 2.105880 12 1 0 -1.256623 1.612252 1.219937 13 1 0 0.204003 -1.563363 -0.045813 14 1 0 -1.250430 -2.059220 0.870205 15 1 0 -1.281788 -2.043994 -0.916444 16 7 0 -1.370029 -0.122340 -0.014094 17 6 0 0.601326 0.620919 1.278997 18 7 0 1.760772 0.630565 1.295859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090374 0.000000 3 H 1.089708 1.785205 0.000000 4 H 1.090385 1.789892 1.785210 0.000000 5 C 2.470734 2.691057 2.685904 3.416414 0.000000 6 C 2.457244 2.674934 3.405139 2.675010 2.491998 7 C 2.470755 3.416391 2.685943 2.691139 2.474897 8 H 2.686819 3.030147 2.440194 3.679060 1.089735 9 H 2.685335 2.443566 3.020589 3.682410 1.090460 10 H 3.414921 3.683836 3.680512 4.241112 1.089665 11 H 2.646417 2.986894 3.643876 2.395907 3.425131 12 H 2.646405 2.395814 3.643841 2.986967 2.707781 13 H 3.414962 4.241103 3.680480 3.684019 2.700494 14 H 2.685483 3.682485 3.020851 2.443795 3.417921 15 H 2.686681 3.678934 2.440067 3.029972 2.684746 16 N 1.511614 2.133241 2.124961 2.133295 1.513909 17 C 3.771355 4.034873 4.580739 4.034950 2.941941 18 N 4.868186 5.150485 5.600700 5.150567 3.678781 6 7 8 9 10 6 C 0.000000 7 C 2.492017 0.000000 8 H 3.428918 2.684605 0.000000 9 H 2.706834 3.417941 1.786988 0.000000 10 H 2.722994 2.700602 1.787909 1.788953 0.000000 11 H 1.093532 2.707863 4.234748 3.688193 3.717393 12 H 1.093536 3.425134 3.689082 2.462950 3.071370 13 H 2.723201 1.089671 3.032508 3.695963 2.467005 14 H 2.706689 1.090452 3.675081 4.239836 3.695936 15 H 3.428922 1.089731 2.432411 3.675116 3.032926 16 N 1.526354 1.513913 2.124805 2.132579 2.134237 17 C 1.459887 2.941945 3.932825 3.283431 2.585146 18 N 2.619366 3.678786 4.615559 4.060260 3.005965 11 12 13 14 15 11 H 0.000000 12 H 1.777541 0.000000 13 H 3.071705 3.717537 0.000000 14 H 2.462871 3.688097 1.788949 0.000000 15 H 3.689069 4.234724 1.787898 1.786989 0.000000 16 N 2.131806 2.131784 2.134275 2.132555 2.124800 17 C 2.106709 2.106704 2.585357 3.283178 3.932917 18 N 3.173994 3.173980 3.006150 4.059984 4.615704 16 17 18 16 N 0.000000 17 C 2.471995 0.000000 18 N 3.476314 1.159609 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): 4.4766004 1.7563650 1.7396456 Standard basis: 6-31G(d,p) (6D, 7F) 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9044603261 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000001 -0.000091 0.000064 Rot= 1.000000 -0.000011 0.000009 0.000013 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=85137826. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.393761690 A.U. after 7 cycles NFock= 7 Conv=0.57D-09 -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 -0.000001203 0.000000200 0.000000106 2 1 0.000000675 0.000000436 0.000000740 3 1 -0.000000357 0.000000630 0.000000567 4 1 0.000000573 0.000000388 0.000000470 5 6 -0.000000274 -0.000000258 0.000000673 6 6 0.000000624 -0.000000418 -0.000000706 7 6 -0.000000405 0.000000638 -0.000000326 8 1 -0.000000757 0.000000181 0.000000112 9 1 -0.000000066 0.000000448 0.000000056 10 1 -0.000000347 0.000000032 -0.000000245 11 1 0.000000468 0.000000034 0.000000193 12 1 0.000000422 -0.000000157 0.000000593 13 1 -0.000000533 -0.000000367 -0.000000436 14 1 -0.000000296 -0.000000383 -0.000000125 15 1 -0.000000921 0.000000282 -0.000000327 16 7 0.000000960 -0.000000048 -0.000000069 17 6 0.000000840 -0.000000928 -0.000000460 18 7 0.000000597 -0.000000710 -0.000000815 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001203 RMS 0.000000519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000661 RMS 0.000000204 Search for a local minimum. Step number 9 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -1.62D-09 DEPred=-1.66D-09 R= 9.74D-01 Trust test= 9.74D-01 RLast= 6.96D-04 DXMaxT set to 5.05D-01 ITU= 0 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00244 0.00244 0.00372 0.00525 0.04580 Eigenvalues --- 0.04796 0.04912 0.05034 0.05235 0.05407 Eigenvalues --- 0.05806 0.05810 0.05847 0.05880 0.05883 Eigenvalues --- 0.05912 0.05962 0.12386 0.14533 0.15029 Eigenvalues --- 0.15758 0.15961 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16052 0.16099 0.16160 0.17079 Eigenvalues --- 0.21770 0.26415 0.31082 0.31419 0.31556 Eigenvalues --- 0.34345 0.34768 0.34783 0.34793 0.34794 Eigenvalues --- 0.34794 0.34794 0.34810 0.34842 0.34854 Eigenvalues --- 0.34869 0.36783 1.27807 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-9.29721987D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.87978 0.07292 0.03760 0.00522 0.00448 Iteration 1 RMS(Cart)= 0.00000712 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R2 2.05925 0.00000 0.00000 0.00000 0.00000 2.05925 R3 2.06053 0.00000 0.00000 0.00000 0.00000 2.06053 R4 2.85654 0.00000 0.00000 0.00000 0.00000 2.85654 R5 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R6 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R7 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R8 2.86087 0.00000 0.00000 0.00000 0.00000 2.86087 R9 2.06648 0.00000 0.00000 0.00000 0.00000 2.06648 R10 2.06648 0.00000 0.00000 0.00000 0.00000 2.06648 R11 2.88439 0.00000 0.00000 0.00000 0.00000 2.88439 R12 2.75879 0.00000 0.00000 0.00000 0.00000 2.75879 R13 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R14 2.06066 0.00000 0.00000 0.00000 0.00000 2.06066 R15 2.05929 0.00000 0.00000 0.00000 0.00000 2.05929 R16 2.86088 0.00000 0.00000 0.00000 0.00000 2.86088 R17 2.19134 0.00000 0.00000 0.00000 0.00000 2.19134 A1 1.91888 0.00000 0.00000 0.00000 0.00000 1.91888 A2 1.92550 0.00000 0.00000 0.00000 0.00000 1.92550 A3 1.90357 0.00000 0.00000 0.00000 0.00000 1.90356 A4 1.91887 0.00000 0.00000 0.00000 0.00000 1.91888 A5 1.89294 0.00000 0.00000 0.00000 0.00000 1.89294 A6 1.90363 0.00000 0.00000 0.00000 0.00000 1.90363 A7 1.92159 0.00000 0.00000 0.00000 0.00000 1.92158 A8 1.92411 0.00000 0.00000 0.00000 0.00000 1.92411 A9 1.88998 0.00000 0.00000 0.00000 0.00000 1.88998 A10 1.92483 0.00000 0.00000 0.00000 0.00000 1.92483 A11 1.89983 0.00000 0.00000 0.00000 0.00000 1.89983 A12 1.90290 0.00000 0.00000 0.00000 0.00000 1.90290 A13 1.89772 0.00000 0.00000 0.00000 -0.00001 1.89771 A14 1.88101 0.00000 0.00000 0.00000 0.00000 1.88101 A15 1.92624 0.00000 0.00000 0.00000 0.00000 1.92624 A16 1.88097 0.00000 0.00000 0.00000 0.00000 1.88098 A17 1.92623 0.00000 0.00000 0.00000 0.00000 1.92623 A18 1.95000 0.00000 0.00000 0.00000 0.00000 1.94999 A19 1.92482 0.00000 0.00000 0.00000 0.00000 1.92482 A20 1.92409 0.00000 0.00000 0.00000 0.00000 1.92409 A21 1.90294 0.00000 0.00000 0.00000 0.00000 1.90294 A22 1.92160 0.00000 0.00000 0.00000 0.00000 1.92160 A23 1.89980 0.00000 0.00000 0.00000 0.00000 1.89980 A24 1.88997 0.00000 0.00000 0.00000 0.00000 1.88997 A25 1.91110 0.00000 0.00000 0.00000 0.00000 1.91109 A26 1.88435 0.00000 0.00000 0.00000 0.00000 1.88435 A27 1.91112 0.00000 0.00000 0.00000 0.00000 1.91111 A28 1.92164 0.00000 0.00000 0.00000 0.00000 1.92164 A29 1.91371 0.00000 0.00000 0.00000 0.00000 1.91372 A30 1.92166 0.00000 0.00000 0.00000 0.00000 1.92166 A31 3.12405 0.00000 0.00000 0.00000 0.00000 3.12405 A32 3.15146 0.00000 0.00000 -0.00001 -0.00001 3.15146 D1 -1.04022 0.00000 0.00000 0.00000 0.00000 -1.04022 D2 1.05198 0.00000 0.00000 0.00000 0.00000 1.05198 D3 -3.13897 0.00000 0.00000 0.00000 0.00000 -3.13897 D4 1.04936 0.00000 0.00000 0.00000 0.00000 1.04936 D5 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D6 -1.04939 0.00000 0.00000 0.00000 0.00000 -1.04939 D7 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D8 -1.05201 0.00000 0.00000 0.00000 0.00000 -1.05201 D9 1.04022 0.00000 0.00000 0.00000 0.00000 1.04022 D10 -1.05537 0.00000 -0.00001 0.00000 -0.00001 -1.05538 D11 -3.12456 0.00000 -0.00001 0.00000 -0.00001 -3.12457 D12 1.04180 0.00000 -0.00001 0.00000 -0.00001 1.04178 D13 1.03358 0.00000 -0.00001 0.00000 -0.00001 1.03357 D14 -1.03562 0.00000 -0.00001 0.00000 -0.00001 -1.03563 D15 3.13074 0.00000 -0.00001 0.00000 -0.00002 3.13073 D16 3.13406 0.00000 -0.00001 0.00000 -0.00001 3.13405 D17 1.06487 0.00000 -0.00001 0.00000 -0.00001 1.06485 D18 -1.05196 0.00000 -0.00001 0.00000 -0.00001 -1.05197 D19 1.02262 0.00000 0.00000 0.00000 0.00000 1.02262 D20 3.10816 0.00000 0.00000 0.00000 0.00000 3.10816 D21 -1.06296 0.00000 0.00000 0.00000 0.00000 -1.06295 D22 -1.02265 0.00000 0.00001 0.00000 0.00001 -1.02264 D23 1.06289 0.00000 0.00000 0.00000 0.00001 1.06289 D24 -3.10822 0.00000 0.00001 0.00000 0.00001 -3.10822 D25 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D26 -1.05605 0.00000 0.00000 0.00000 0.00000 -1.05605 D27 1.05602 0.00000 0.00000 0.00000 0.00000 1.05602 D28 -3.13439 0.00000 0.00001 0.00000 0.00001 -3.13438 D29 1.05164 0.00000 0.00001 0.00000 0.00001 1.05166 D30 -1.06517 0.00000 0.00001 0.00000 0.00001 -1.06516 D31 -1.03390 0.00000 0.00001 0.00000 0.00001 -1.03389 D32 -3.13106 0.00000 0.00001 0.00000 0.00001 -3.13104 D33 1.03532 0.00000 0.00001 0.00000 0.00001 1.03533 D34 1.05504 0.00000 0.00001 0.00000 0.00001 1.05505 D35 -1.04211 0.00000 0.00001 0.00000 0.00001 -1.04210 D36 3.12426 0.00000 0.00001 0.00000 0.00001 3.12427 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000025 0.000060 YES RMS Displacement 0.000007 0.000040 YES Predicted change in Energy=-1.748765D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0904 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0897 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0904 -DE/DX = 0.0 ! ! R4 R(1,16) 1.5116 -DE/DX = 0.0 ! ! R5 R(5,8) 1.0897 -DE/DX = 0.0 ! ! R6 R(5,9) 1.0905 -DE/DX = 0.0 ! ! R7 R(5,10) 1.0897 -DE/DX = 0.0 ! ! R8 R(5,16) 1.5139 -DE/DX = 0.0 ! ! R9 R(6,11) 1.0935 -DE/DX = 0.0 ! ! R10 R(6,12) 1.0935 -DE/DX = 0.0 ! ! R11 R(6,16) 1.5264 -DE/DX = 0.0 ! ! R12 R(6,17) 1.4599 -DE/DX = 0.0 ! ! R13 R(7,13) 1.0897 -DE/DX = 0.0 ! ! R14 R(7,14) 1.0905 -DE/DX = 0.0 ! ! R15 R(7,15) 1.0897 -DE/DX = 0.0 ! ! R16 R(7,16) 1.5139 -DE/DX = 0.0 ! ! R17 R(17,18) 1.1596 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.9437 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.323 -DE/DX = 0.0 ! ! A3 A(2,1,16) 109.0663 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.9434 -DE/DX = 0.0 ! ! A5 A(3,1,16) 108.4575 -DE/DX = 0.0 ! ! A6 A(4,1,16) 109.0699 -DE/DX = 0.0 ! ! A7 A(8,5,9) 110.0987 -DE/DX = 0.0 ! ! A8 A(8,5,10) 110.2432 -DE/DX = 0.0 ! ! A9 A(8,5,16) 108.2878 -DE/DX = 0.0 ! ! A10 A(9,5,10) 110.2845 -DE/DX = 0.0 ! ! A11 A(9,5,16) 108.8521 -DE/DX = 0.0 ! ! A12 A(10,5,16) 109.028 -DE/DX = 0.0 ! ! A13 A(11,6,12) 108.7311 -DE/DX = 0.0 ! ! A14 A(11,6,16) 107.7738 -DE/DX = 0.0 ! ! A15 A(11,6,17) 110.3655 -DE/DX = 0.0 ! ! A16 A(12,6,16) 107.7719 -DE/DX = 0.0 ! ! A17 A(12,6,17) 110.3649 -DE/DX = 0.0 ! ! A18 A(16,6,17) 111.7265 -DE/DX = 0.0 ! ! A19 A(13,7,14) 110.2843 -DE/DX = 0.0 ! ! A20 A(13,7,15) 110.2421 -DE/DX = 0.0 ! ! A21 A(13,7,16) 109.0305 -DE/DX = 0.0 ! ! A22 A(14,7,15) 110.0996 -DE/DX = 0.0 ! ! A23 A(14,7,16) 108.8504 -DE/DX = 0.0 ! ! A24 A(15,7,16) 108.2873 -DE/DX = 0.0 ! ! A25 A(1,16,5) 109.4978 -DE/DX = 0.0 ! ! A26 A(1,16,6) 107.9654 -DE/DX = 0.0 ! ! A27 A(1,16,7) 109.4989 -DE/DX = 0.0 ! ! A28 A(5,16,6) 110.1019 -DE/DX = 0.0 ! ! A29 A(5,16,7) 109.6478 -DE/DX = 0.0 ! ! A30 A(6,16,7) 110.103 -DE/DX = 0.0 ! ! A31 L(6,17,18,10,-1) 178.9947 -DE/DX = 0.0 ! ! A32 L(6,17,18,10,-2) 180.5654 -DE/DX = 0.0 ! ! D1 D(2,1,16,5) -59.6003 -DE/DX = 0.0 ! ! D2 D(2,1,16,6) 60.2739 -DE/DX = 0.0 ! ! D3 D(2,1,16,7) -179.85 -DE/DX = 0.0 ! ! D4 D(3,1,16,5) 60.124 -DE/DX = 0.0 ! ! D5 D(3,1,16,6) 179.9981 -DE/DX = 0.0 ! ! D6 D(3,1,16,7) -60.1258 -DE/DX = 0.0 ! ! D7 D(4,1,16,5) 179.8498 -DE/DX = 0.0 ! ! D8 D(4,1,16,6) -60.276 -DE/DX = 0.0 ! ! D9 D(4,1,16,7) 59.6001 -DE/DX = 0.0 ! ! D10 D(8,5,16,1) -60.4682 -DE/DX = 0.0 ! ! D11 D(8,5,16,6) -179.0242 -DE/DX = 0.0 ! ! D12 D(8,5,16,7) 59.6907 -DE/DX = 0.0 ! ! D13 D(9,5,16,1) 59.2197 -DE/DX = 0.0 ! ! D14 D(9,5,16,6) -59.3364 -DE/DX = 0.0 ! ! D15 D(9,5,16,7) 179.3785 -DE/DX = 0.0 ! ! D16 D(10,5,16,1) 179.5683 -DE/DX = 0.0 ! ! D17 D(10,5,16,6) 61.0123 -DE/DX = 0.0 ! ! D18 D(10,5,16,7) -60.2728 -DE/DX = 0.0 ! ! D19 D(11,6,16,1) 58.5917 -DE/DX = 0.0 ! ! D20 D(11,6,16,5) 178.0843 -DE/DX = 0.0 ! ! D21 D(11,6,16,7) -60.9029 -DE/DX = 0.0 ! ! D22 D(12,6,16,1) -58.5936 -DE/DX = 0.0 ! ! D23 D(12,6,16,5) 60.899 -DE/DX = 0.0 ! ! D24 D(12,6,16,7) -178.0881 -DE/DX = 0.0 ! ! D25 D(17,6,16,1) -179.9999 -DE/DX = 0.0 ! ! D26 D(17,6,16,5) -60.5073 -DE/DX = 0.0 ! ! D27 D(17,6,16,7) 60.5055 -DE/DX = 0.0 ! ! D28 D(13,7,16,1) -179.5871 -DE/DX = 0.0 ! ! D29 D(13,7,16,5) 60.2548 -DE/DX = 0.0 ! ! D30 D(13,7,16,6) -61.0297 -DE/DX = 0.0 ! ! D31 D(14,7,16,1) -59.2382 -DE/DX = 0.0 ! ! D32 D(14,7,16,5) -179.3963 -DE/DX = 0.0 ! ! D33 D(14,7,16,6) 59.3192 -DE/DX = 0.0 ! ! D34 D(15,7,16,1) 60.4496 -DE/DX = 0.0 ! ! D35 D(15,7,16,5) -59.7086 -DE/DX = 0.0 ! ! D36 D(15,7,16,6) 179.007 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.881015 -0.100556 0.023652 2 1 0 -3.222274 0.935023 0.029350 3 1 0 -3.255674 -0.610502 -0.863507 4 1 0 -3.222431 -0.616747 0.921383 5 6 0 -0.885375 0.589078 -1.259452 6 6 0 -0.857572 0.594203 1.232386 7 6 0 -0.885466 -1.556561 -0.026022 8 1 0 -1.281434 0.064759 -2.128791 9 1 0 -1.250526 1.616452 -1.243002 10 1 0 0.204095 0.575586 -1.275046 11 1 0 -1.256718 0.071226 2.105880 12 1 0 -1.256623 1.612252 1.219937 13 1 0 0.204003 -1.563363 -0.045813 14 1 0 -1.250430 -2.059220 0.870205 15 1 0 -1.281788 -2.043994 -0.916444 16 7 0 -1.370029 -0.122340 -0.014094 17 6 0 0.601326 0.620919 1.278997 18 7 0 1.760772 0.630565 1.295859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090374 0.000000 3 H 1.089708 1.785205 0.000000 4 H 1.090385 1.789892 1.785210 0.000000 5 C 2.470734 2.691057 2.685904 3.416414 0.000000 6 C 2.457244 2.674934 3.405139 2.675010 2.491998 7 C 2.470755 3.416391 2.685943 2.691139 2.474897 8 H 2.686819 3.030147 2.440194 3.679060 1.089735 9 H 2.685335 2.443566 3.020589 3.682410 1.090460 10 H 3.414921 3.683836 3.680512 4.241112 1.089665 11 H 2.646417 2.986894 3.643876 2.395907 3.425131 12 H 2.646405 2.395814 3.643841 2.986967 2.707781 13 H 3.414962 4.241103 3.680480 3.684019 2.700494 14 H 2.685483 3.682485 3.020851 2.443795 3.417921 15 H 2.686681 3.678934 2.440067 3.029972 2.684746 16 N 1.511614 2.133241 2.124961 2.133295 1.513909 17 C 3.771355 4.034873 4.580739 4.034950 2.941941 18 N 4.868186 5.150485 5.600700 5.150567 3.678781 6 7 8 9 10 6 C 0.000000 7 C 2.492017 0.000000 8 H 3.428918 2.684605 0.000000 9 H 2.706834 3.417941 1.786988 0.000000 10 H 2.722994 2.700602 1.787909 1.788953 0.000000 11 H 1.093532 2.707863 4.234748 3.688193 3.717393 12 H 1.093536 3.425134 3.689082 2.462950 3.071370 13 H 2.723201 1.089671 3.032508 3.695963 2.467005 14 H 2.706689 1.090452 3.675081 4.239836 3.695936 15 H 3.428922 1.089731 2.432411 3.675116 3.032926 16 N 1.526354 1.513913 2.124805 2.132579 2.134237 17 C 1.459887 2.941945 3.932825 3.283431 2.585146 18 N 2.619366 3.678786 4.615559 4.060260 3.005965 11 12 13 14 15 11 H 0.000000 12 H 1.777541 0.000000 13 H 3.071705 3.717537 0.000000 14 H 2.462871 3.688097 1.788949 0.000000 15 H 3.689069 4.234724 1.787898 1.786989 0.000000 16 N 2.131806 2.131784 2.134275 2.132555 2.124800 17 C 2.106709 2.106704 2.585357 3.283178 3.932917 18 N 3.173994 3.173980 3.006150 4.059984 4.615704 16 17 18 16 N 0.000000 17 C 2.471995 0.000000 18 N 3.476314 1.159609 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): 4.4766004 1.7563650 1.7396456 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.66835 -14.51515 -10.47139 -10.42987 -10.42456 Alpha occ. eigenvalues -- -10.42455 -10.40307 -1.21469 -1.07875 -0.97239 Alpha occ. eigenvalues -- -0.94005 -0.93739 -0.83533 -0.74402 -0.72367 Alpha occ. eigenvalues -- -0.71782 -0.66917 -0.65223 -0.61722 -0.60855 Alpha occ. eigenvalues -- -0.60037 -0.59333 -0.59176 -0.59113 -0.52554 Alpha occ. eigenvalues -- -0.50892 -0.50047 Alpha virt. eigenvalues -- -0.18182 -0.14117 -0.12381 -0.08299 -0.07809 Alpha virt. eigenvalues -- -0.07108 -0.06116 -0.04149 -0.03693 -0.03558 Alpha virt. eigenvalues -- -0.02097 -0.02023 -0.01671 0.00411 0.01293 Alpha virt. eigenvalues -- 0.02381 0.03357 0.03897 0.17189 0.27894 Alpha virt. eigenvalues -- 0.27958 0.28843 0.29389 0.34991 0.36062 Alpha virt. eigenvalues -- 0.39366 0.41893 0.44265 0.47140 0.49043 Alpha virt. eigenvalues -- 0.51999 0.52642 0.54753 0.57855 0.58819 Alpha virt. eigenvalues -- 0.60941 0.61921 0.63650 0.64206 0.66896 Alpha virt. eigenvalues -- 0.68197 0.68247 0.69544 0.71481 0.72655 Alpha virt. eigenvalues -- 0.73282 0.74515 0.77621 0.77824 0.80149 Alpha virt. eigenvalues -- 0.81859 0.82387 0.99770 1.02748 1.09793 Alpha virt. eigenvalues -- 1.24653 1.25280 1.26101 1.26315 1.29062 Alpha virt. eigenvalues -- 1.30690 1.34489 1.37103 1.45172 1.52360 Alpha virt. eigenvalues -- 1.55029 1.60006 1.60937 1.61379 1.63368 Alpha virt. eigenvalues -- 1.65753 1.66701 1.68698 1.68958 1.76404 Alpha virt. eigenvalues -- 1.77187 1.81552 1.82005 1.82650 1.83824 Alpha virt. eigenvalues -- 1.86020 1.86805 1.89076 1.89090 1.90517 Alpha virt. eigenvalues -- 1.90878 1.92030 1.94658 1.97169 2.07532 Alpha virt. eigenvalues -- 2.10270 2.11241 2.16830 2.20413 2.21350 Alpha virt. eigenvalues -- 2.31451 2.38771 2.40794 2.43289 2.43652 Alpha virt. eigenvalues -- 2.45535 2.46556 2.47905 2.49434 2.53354 Alpha virt. eigenvalues -- 2.61616 2.65556 2.67043 2.67451 2.71156 Alpha virt. eigenvalues -- 2.71236 2.73174 2.76836 2.80023 2.94405 Alpha virt. eigenvalues -- 2.99815 3.03127 3.03351 3.15006 3.19421 Alpha virt. eigenvalues -- 3.20223 3.21975 3.22345 3.23270 3.29895 Alpha virt. eigenvalues -- 3.31095 3.90478 3.97323 4.09732 4.30693 Alpha virt. eigenvalues -- 4.32287 4.33551 4.54455 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.926319 0.389360 0.391929 0.389358 -0.043513 -0.045880 2 H 0.389360 0.495958 -0.022244 -0.023095 -0.002933 -0.003098 3 H 0.391929 -0.022244 0.488267 -0.022244 -0.003010 0.003615 4 H 0.389358 -0.023095 -0.022244 0.495951 0.003738 -0.003098 5 C -0.043513 -0.002933 -0.003010 0.003738 4.953240 -0.042355 6 C -0.045880 -0.003098 0.003615 -0.003098 -0.042355 5.056414 7 C -0.043509 0.003738 -0.003012 -0.002931 -0.044241 -0.042352 8 H -0.002942 -0.000404 0.002966 0.000032 0.389953 0.003877 9 H -0.002728 0.003107 -0.000379 0.000011 0.388590 -0.001306 10 H 0.003516 0.000025 -0.000007 -0.000174 0.387882 -0.006126 11 H -0.002246 -0.000471 -0.000018 0.003454 0.003579 0.386246 12 H -0.002247 0.003455 -0.000018 -0.000470 -0.002918 0.386248 13 H 0.003515 -0.000174 -0.000007 0.000025 -0.002682 -0.006124 14 H -0.002728 0.000011 -0.000379 0.003106 0.003663 -0.001304 15 H -0.002942 0.000032 0.002967 -0.000405 -0.003285 0.003877 16 N 0.234965 -0.028732 -0.028043 -0.028728 0.229815 0.221229 17 C 0.004182 0.000126 -0.000216 0.000126 -0.005725 0.258819 18 N -0.000043 0.000001 0.000000 0.000001 -0.001583 -0.080168 7 8 9 10 11 12 1 C -0.043509 -0.002942 -0.002728 0.003516 -0.002246 -0.002247 2 H 0.003738 -0.000404 0.003107 0.000025 -0.000471 0.003455 3 H -0.003012 0.002966 -0.000379 -0.000007 -0.000018 -0.000018 4 H -0.002931 0.000032 0.000011 -0.000174 0.003454 -0.000470 5 C -0.044241 0.389953 0.388590 0.387882 0.003579 -0.002918 6 C -0.042352 0.003877 -0.001306 -0.006126 0.386246 0.386248 7 C 4.953216 -0.003284 0.003663 -0.002683 -0.002919 0.003579 8 H -0.003284 0.490772 -0.022774 -0.020525 -0.000144 -0.000047 9 H 0.003663 -0.022774 0.497753 -0.021642 0.000016 0.003120 10 H -0.002683 -0.020525 -0.021642 0.469174 0.000103 -0.000257 11 H -0.002919 -0.000144 0.000016 0.000103 0.471662 -0.020932 12 H 0.003579 -0.000047 0.003120 -0.000257 -0.020932 0.471668 13 H 0.387884 -0.000364 0.000029 0.002660 -0.000256 0.000103 14 H 0.388591 0.000030 -0.000188 0.000029 0.003120 0.000016 15 H 0.389953 0.003274 0.000030 -0.000363 -0.000047 -0.000144 16 N 0.229812 -0.028144 -0.029744 -0.027984 -0.031023 -0.031026 17 C -0.005721 0.000176 -0.001203 0.009685 -0.029259 -0.029261 18 N -0.001582 0.000025 -0.000019 0.002226 -0.000374 -0.000375 13 14 15 16 17 18 1 C 0.003515 -0.002728 -0.002942 0.234965 0.004182 -0.000043 2 H -0.000174 0.000011 0.000032 -0.028732 0.000126 0.000001 3 H -0.000007 -0.000379 0.002967 -0.028043 -0.000216 0.000000 4 H 0.000025 0.003106 -0.000405 -0.028728 0.000126 0.000001 5 C -0.002682 0.003663 -0.003285 0.229815 -0.005725 -0.001583 6 C -0.006124 -0.001304 0.003877 0.221229 0.258819 -0.080168 7 C 0.387884 0.388591 0.389953 0.229812 -0.005721 -0.001582 8 H -0.000364 0.000030 0.003274 -0.028144 0.000176 0.000025 9 H 0.000029 -0.000188 0.000030 -0.029744 -0.001203 -0.000019 10 H 0.002660 0.000029 -0.000363 -0.027984 0.009685 0.002226 11 H -0.000256 0.003120 -0.000047 -0.031023 -0.029259 -0.000374 12 H 0.000103 0.000016 -0.000144 -0.031026 -0.029261 -0.000375 13 H 0.469175 -0.021643 -0.020528 -0.027982 0.009680 0.002225 14 H -0.021643 0.497754 -0.022773 -0.029745 -0.001204 -0.000019 15 H -0.020528 -0.022773 0.490777 -0.028144 0.000176 0.000025 16 N -0.027982 -0.029745 -0.028144 6.853278 -0.037538 -0.001096 17 C 0.009680 -0.001204 0.000176 -0.037538 4.680691 0.792346 18 N 0.002225 -0.000019 0.000025 -0.001096 0.792346 6.682878 Mulliken charges: 1 1 C -0.194364 2 H 0.185336 3 H 0.189832 4 H 0.185342 5 C -0.208215 6 C -0.088515 7 C -0.208203 8 H 0.187523 9 H 0.183664 10 H 0.204460 11 H 0.219509 12 H 0.219506 13 H 0.204462 14 H 0.183663 15 H 0.187519 16 N -0.411169 17 C 0.354119 18 N -0.394470 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.366146 5 C 0.367433 6 C 0.350500 7 C 0.367441 16 N -0.411169 17 C 0.354119 18 N -0.394470 Electronic spatial extent (au): = 932.5573 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.2778 Y= -0.6923 Z= -0.2501 Tot= 9.3070 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.1276 YY= -34.4735 ZZ= -34.4732 XY= -0.6966 XZ= -3.0558 YZ= 0.1112 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.5638 YY= -1.7821 ZZ= -1.7818 XY= -0.6966 XZ= -3.0558 YZ= 0.1112 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 43.1989 YYY= -9.5108 ZZZ= -35.3914 XYY= 21.7532 XXY= -6.3125 XXZ= -16.7722 XZZ= 18.6750 YZZ= -1.8447 YYZ= -11.8271 XYZ= -2.0523 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -569.0766 YYYY= -201.3704 ZZZZ= -271.5412 XXXY= -39.9883 XXXZ= -60.9903 YYYX= -40.6954 YYYZ= -22.5779 ZZZX= -54.8805 ZZZY= -23.5117 XXYY= -136.4037 XXZZ= -152.0641 YYZZ= -79.4730 XXYZ= -9.9615 YYXZ= -17.7959 ZZXY= -10.9140 N-N= 3.159044603261D+02 E-N=-1.330067900581D+03 KE= 3.033943339229D+02 1\1\GINC-CX1-15-34-2\FOpt\RB3LYP\6-31G(d,p)\C5H11N2(1+)\SCAN-USER-1\02 -Mar-2014\0\\# opt=tight b3lyp/6-31g(d,p) nosymm geom=connectivity int =ultrafine scf=conver=9\\Title Card Required\\1,1\C,-2.8810146877,-0.1 005563821,0.0236517147\H,-3.2222743862,0.9350228089,0.0293500717\H,-3. 2556739913,-0.6105019447,-0.8635066375\H,-3.2224308293,-0.6167473002,0 .9213825697\C,-0.8853750402,0.5890778617,-1.2594516287\C,-0.8575722115 ,0.5942025285,1.2323856882\C,-0.8854663898,-1.5565605196,-0.0260217107 \H,-1.2814336194,0.0647593875,-2.1287908009\H,-1.2505261479,1.61645192 31,-1.2430018784\H,0.2040947834,0.5755855899,-1.2750459067\H,-1.256717 705,0.0712263982,2.1058798604\H,-1.2566229328,1.6122518616,1.219937325 8\H,0.2040031885,-1.5633628724,-0.0458127532\H,-1.2504300458,-2.059219 9545,0.870204567\H,-1.2817881117,-2.0439937371,-0.9164440741\N,-1.3700 291183,-0.1223398363,-0.0140939595\C,0.6013260874,0.6209188322,1.27899 67442\N,1.7607724577,0.6305651353,1.295859468\\Version=ES64L-G09RevD.0 1\HF=-306.3937617\RMSD=5.702e-10\RMSF=5.185e-07\Dipole=-2.1527144,-0.3 555825,-0.6187209\Quadrupole=2.6496247,-1.3249336,-1.3246912,-0.517874 3,-2.2719071,0.0826727\PG=C01 [X(C5H11N2)]\\@ A great many people think they are thinking when they are merely rearranging their prejudices. -- William James Job cpu time: 0 days 0 hours 28 minutes 30.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 2 17:33:22 2014.