Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/86685/Gau-15537.inp" -scrdir="/home/scan-user-1/run/86685/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 15538. 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 27-Jan-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6367689.cx1b/rwf ----------------------------------------------- # opt b3lyp/6-31g(d,p) nosymm geom=connectivity ----------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(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=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------------- N(CH3)3(CH2CN) Optimization --------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N -0.63853 -1.38702 0. C -0.13568 -0.67539 1.23239 H -0.50527 -1.19606 2.11612 H 0.95454 -0.68138 1.22374 C -0.13562 -2.81014 0.00008 H -0.50405 -3.31491 0.8935 H -0.50456 -3.31519 -0.89297 H 0.95458 -2.79905 -0.00024 C -0.13559 -0.67548 -1.23241 H -0.50428 -1.19681 -2.11613 H -0.50452 0.35047 -1.22263 H 0.95464 -0.6806 -1.22316 C -2.14789 -1.38657 -0.00006 H -2.50002 -0.35475 0.0002 H -2.50077 -1.90207 -0.8936 H -2.50084 -1.90255 0.89317 C -0.65562 0.77412 1.21772 N -1.04273 1.85334 1.20679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5093 estimate D2E/DX2 ! ! R2 R(1,5) 1.5094 estimate D2E/DX2 ! ! R3 R(1,9) 1.5093 estimate D2E/DX2 ! ! R4 R(1,13) 1.5094 estimate D2E/DX2 ! ! R5 R(2,3) 1.0903 estimate D2E/DX2 ! ! R6 R(2,4) 1.0903 estimate D2E/DX2 ! ! R7 R(2,17) 1.54 estimate D2E/DX2 ! ! R8 R(5,6) 1.0903 estimate D2E/DX2 ! ! R9 R(5,7) 1.0903 estimate D2E/DX2 ! ! R10 R(5,8) 1.0903 estimate D2E/DX2 ! ! R11 R(9,10) 1.0903 estimate D2E/DX2 ! ! R12 R(9,11) 1.0903 estimate D2E/DX2 ! ! R13 R(9,12) 1.0903 estimate D2E/DX2 ! ! R14 R(13,14) 1.0903 estimate D2E/DX2 ! ! R15 R(13,15) 1.0903 estimate D2E/DX2 ! ! R16 R(13,16) 1.0903 estimate D2E/DX2 ! ! R17 R(17,18) 1.1466 estimate D2E/DX2 ! ! A1 A(2,1,5) 109.4812 estimate D2E/DX2 ! ! A2 A(2,1,9) 109.4764 estimate D2E/DX2 ! ! A3 A(2,1,13) 109.4543 estimate D2E/DX2 ! ! A4 A(5,1,9) 109.4813 estimate D2E/DX2 ! ! A5 A(5,1,13) 109.4797 estimate D2E/DX2 ! ! A6 A(9,1,13) 109.4544 estimate D2E/DX2 ! ! A7 A(1,2,3) 108.8889 estimate D2E/DX2 ! ! A8 A(1,2,4) 108.9095 estimate D2E/DX2 ! ! A9 A(1,2,17) 108.876 estimate D2E/DX2 ! ! A10 A(3,2,4) 110.0463 estimate D2E/DX2 ! ! A11 A(3,2,17) 110.0462 estimate D2E/DX2 ! ! A12 A(4,2,17) 110.0415 estimate D2E/DX2 ! ! A13 A(1,5,6) 108.9025 estimate D2E/DX2 ! ! A14 A(1,5,7) 108.9026 estimate D2E/DX2 ! ! A15 A(1,5,8) 108.8803 estimate D2E/DX2 ! ! A16 A(6,5,7) 110.0223 estimate D2E/DX2 ! ! A17 A(6,5,8) 110.0505 estimate D2E/DX2 ! ! A18 A(7,5,8) 110.0505 estimate D2E/DX2 ! ! A19 A(1,9,10) 108.889 estimate D2E/DX2 ! ! A20 A(1,9,11) 108.8759 estimate D2E/DX2 ! ! A21 A(1,9,12) 108.9095 estimate D2E/DX2 ! ! A22 A(10,9,11) 110.0462 estimate D2E/DX2 ! ! A23 A(10,9,12) 110.0464 estimate D2E/DX2 ! ! A24 A(11,9,12) 110.0415 estimate D2E/DX2 ! ! A25 A(1,13,14) 108.8597 estimate D2E/DX2 ! ! A26 A(1,13,15) 108.8782 estimate D2E/DX2 ! ! A27 A(1,13,16) 108.8783 estimate D2E/DX2 ! ! A28 A(14,13,15) 110.0686 estimate D2E/DX2 ! ! A29 A(14,13,16) 110.0686 estimate D2E/DX2 ! ! A30 A(15,13,16) 110.0538 estimate D2E/DX2 ! ! A31 L(2,17,18,11,-1) 180.0 estimate D2E/DX2 ! ! A32 L(2,17,18,11,-2) 180.0 estimate D2E/DX2 ! ! D1 D(5,1,2,3) -60.0487 estimate D2E/DX2 ! ! D2 D(5,1,2,4) 59.9625 estimate D2E/DX2 ! ! D3 D(5,1,2,17) 179.9602 estimate D2E/DX2 ! ! D4 D(9,1,2,3) 179.9296 estimate D2E/DX2 ! ! D5 D(9,1,2,4) -60.0592 estimate D2E/DX2 ! ! D6 D(9,1,2,17) 59.9385 estimate D2E/DX2 ! ! D7 D(13,1,2,3) 59.9574 estimate D2E/DX2 ! ! D8 D(13,1,2,4) 179.9686 estimate D2E/DX2 ! ! D9 D(13,1,2,17) -60.0337 estimate D2E/DX2 ! ! D10 D(2,1,5,6) 59.9776 estimate D2E/DX2 ! ! D11 D(2,1,5,7) 179.9636 estimate D2E/DX2 ! ! D12 D(2,1,5,8) -60.0294 estimate D2E/DX2 ! ! D13 D(9,1,5,6) 179.9962 estimate D2E/DX2 ! ! D14 D(9,1,5,7) -60.0178 estimate D2E/DX2 ! ! D15 D(9,1,5,8) 59.9893 estimate D2E/DX2 ! ! D16 D(13,1,5,6) -60.013 estimate D2E/DX2 ! ! D17 D(13,1,5,7) 59.973 estimate D2E/DX2 ! ! D18 D(13,1,5,8) 179.98 estimate D2E/DX2 ! ! D19 D(2,1,9,10) -179.9855 estimate D2E/DX2 ! ! D20 D(2,1,9,11) -59.9944 estimate D2E/DX2 ! ! D21 D(2,1,9,12) 60.0032 estimate D2E/DX2 ! ! D22 D(5,1,9,10) 59.9929 estimate D2E/DX2 ! ! D23 D(5,1,9,11) 179.984 estimate D2E/DX2 ! ! D24 D(5,1,9,12) -60.0184 estimate D2E/DX2 ! ! D25 D(13,1,9,10) -60.0133 estimate D2E/DX2 ! ! D26 D(13,1,9,11) 59.9778 estimate D2E/DX2 ! ! D27 D(13,1,9,12) 179.9754 estimate D2E/DX2 ! ! D28 D(2,1,13,14) 59.9753 estimate D2E/DX2 ! ! D29 D(2,1,13,15) 179.9776 estimate D2E/DX2 ! ! D30 D(2,1,13,16) -60.0271 estimate D2E/DX2 ! ! D31 D(5,1,13,14) 179.9823 estimate D2E/DX2 ! ! D32 D(5,1,13,15) -60.0154 estimate D2E/DX2 ! ! D33 D(5,1,13,16) 59.98 estimate D2E/DX2 ! ! D34 D(9,1,13,14) -60.0105 estimate D2E/DX2 ! ! D35 D(9,1,13,15) 59.9918 estimate D2E/DX2 ! ! D36 D(9,1,13,16) 179.9872 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 95 maximum allowed number of steps= 108. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.638533 -1.387016 -0.000001 2 6 0 -0.135684 -0.675386 1.232389 3 1 0 -0.505271 -1.196060 2.116118 4 1 0 0.954539 -0.681380 1.223737 5 6 0 -0.135615 -2.810140 0.000076 6 1 0 -0.504046 -3.314907 0.893499 7 1 0 -0.504564 -3.315188 -0.892973 8 1 0 0.954584 -2.799054 -0.000242 9 6 0 -0.135587 -0.675482 -1.232406 10 1 0 -0.504282 -1.196805 -2.116125 11 1 0 -0.504520 0.350468 -1.222628 12 1 0 0.954636 -0.680602 -1.223164 13 6 0 -2.147893 -1.386574 -0.000060 14 1 0 -2.500019 -0.354745 0.000203 15 1 0 -2.500771 -1.902074 -0.893597 16 1 0 -2.500844 -1.902554 0.893171 17 6 0 -0.655616 0.774116 1.217717 18 7 0 -1.042728 1.853336 1.206792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509324 0.000000 3 H 2.128892 1.090263 0.000000 4 H 2.129163 1.090274 1.786697 0.000000 5 C 1.509374 2.464908 2.686919 2.686522 0.000000 6 H 2.129130 2.686561 2.446285 3.028530 1.090292 7 H 2.129130 3.409075 3.680398 3.680542 1.090290 8 H 2.128820 2.686639 3.029810 2.445949 1.090255 9 C 1.509323 2.464795 3.408853 2.687201 2.464909 10 H 2.128893 3.408854 4.232243 3.680829 2.686461 11 H 2.128762 2.686173 3.679535 3.029565 3.408891 12 H 2.129163 2.686739 3.680738 2.446901 2.686986 13 C 1.509360 2.464489 2.685649 3.408821 2.464914 14 H 2.128547 2.685363 3.027198 3.679361 3.408720 15 H 2.128786 3.408550 3.679519 4.232300 2.686484 16 H 2.128788 2.686074 2.444800 3.679703 2.686194 17 C 2.480649 1.540000 2.170558 2.170507 3.820987 18 N 3.481322 2.686600 3.227158 3.227096 4.901737 6 7 8 9 10 6 H 0.000000 7 H 1.786472 0.000000 8 H 1.786751 1.786750 0.000000 9 C 3.409076 2.686895 2.686310 0.000000 10 H 3.680244 2.446150 3.028606 1.090263 0.000000 11 H 4.232371 3.680449 3.680041 1.090312 1.786726 12 H 3.680704 3.029742 2.446094 1.090274 1.786697 13 C 2.686847 2.686517 3.408880 2.464489 2.686113 14 H 3.680278 3.680194 4.231894 2.685654 3.028345 15 H 3.029310 2.445758 3.679964 2.685780 2.444984 16 H 2.445801 3.028362 3.679930 3.408552 3.679702 17 C 4.104656 4.604371 4.104109 2.893936 3.875814 18 N 5.205676 5.604665 5.204894 3.628707 4.542583 11 12 13 14 15 11 H 0.000000 12 H 1.786685 0.000000 13 C 2.685640 3.408822 0.000000 14 H 2.444311 3.679327 1.090259 0.000000 15 H 3.027743 3.679734 1.090262 1.786926 0.000000 16 H 3.679405 4.232302 1.090262 1.786926 1.786768 17 C 2.481449 3.266039 2.894556 2.481630 3.876111 18 N 2.906951 4.039182 3.629724 2.907778 4.543196 16 17 18 16 H 0.000000 17 C 3.267225 0.000000 18 N 4.041184 1.146600 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): 4.5535382 1.7522344 1.7427585 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 316.1339007524 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= 1.22D-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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -306.389467261 A.U. after 14 cycles NFock= 14 Conv=0.46D-08 -V/T= 2.0099 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.66927 -14.51081 -10.47761 -10.43074 -10.42416 Alpha occ. eigenvalues -- -10.42414 -10.40313 -1.21960 -1.08078 -0.96651 Alpha occ. eigenvalues -- -0.94147 -0.93891 -0.83223 -0.73742 -0.72618 Alpha occ. eigenvalues -- -0.71921 -0.66562 -0.65259 -0.61851 -0.60757 Alpha occ. eigenvalues -- -0.60071 -0.59330 -0.59258 -0.59092 -0.52290 Alpha occ. eigenvalues -- -0.51106 -0.50478 Alpha virt. eigenvalues -- -0.17320 -0.13420 -0.12153 -0.08265 -0.07825 Alpha virt. eigenvalues -- -0.07629 -0.06225 -0.04293 -0.03634 -0.03447 Alpha virt. eigenvalues -- -0.03384 -0.02309 -0.02086 0.00519 0.00834 Alpha virt. eigenvalues -- 0.02433 0.02470 0.03323 0.17774 0.27892 Alpha virt. eigenvalues -- 0.27969 0.28967 0.29761 0.34497 0.36081 Alpha virt. eigenvalues -- 0.38664 0.41796 0.44370 0.47553 0.49209 Alpha virt. eigenvalues -- 0.52409 0.52447 0.54813 0.57867 0.58985 Alpha virt. eigenvalues -- 0.60706 0.62001 0.63300 0.63700 0.67032 Alpha virt. eigenvalues -- 0.67787 0.68361 0.69607 0.71477 0.72658 Alpha virt. eigenvalues -- 0.73245 0.74747 0.77715 0.77859 0.79315 Alpha virt. eigenvalues -- 0.81555 0.82374 0.99434 1.02819 1.10604 Alpha virt. eigenvalues -- 1.24788 1.24946 1.26397 1.27081 1.29269 Alpha virt. eigenvalues -- 1.31101 1.34964 1.38057 1.45044 1.51256 Alpha virt. eigenvalues -- 1.55825 1.60508 1.60641 1.61595 1.63340 Alpha virt. eigenvalues -- 1.65601 1.66554 1.68262 1.68642 1.75195 Alpha virt. eigenvalues -- 1.77611 1.81576 1.82484 1.82999 1.83967 Alpha virt. eigenvalues -- 1.85714 1.86125 1.89124 1.89326 1.89463 Alpha virt. eigenvalues -- 1.90953 1.92480 1.94146 1.94319 2.07452 Alpha virt. eigenvalues -- 2.10086 2.11435 2.17351 2.20843 2.21623 Alpha virt. eigenvalues -- 2.30625 2.38353 2.40959 2.44165 2.44188 Alpha virt. eigenvalues -- 2.45495 2.46758 2.47469 2.49854 2.52094 Alpha virt. eigenvalues -- 2.61474 2.65472 2.66435 2.66751 2.70553 Alpha virt. eigenvalues -- 2.70714 2.73672 2.74163 2.78842 2.93774 Alpha virt. eigenvalues -- 2.98924 3.02908 3.03286 3.14615 3.19345 Alpha virt. eigenvalues -- 3.19853 3.21682 3.21915 3.23592 3.29806 Alpha virt. eigenvalues -- 3.31616 3.90146 3.97788 4.05425 4.30926 Alpha virt. eigenvalues -- 4.32668 4.33416 4.52248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.840453 0.223856 -0.030547 -0.030530 0.235610 -0.028996 2 C 0.223856 5.031247 0.387285 0.387279 -0.044873 -0.002841 3 H -0.030547 0.387285 0.466728 -0.020665 -0.002053 0.003216 4 H -0.030530 0.387279 -0.020665 0.466688 -0.002050 -0.000416 5 C 0.235610 -0.044873 -0.002053 -0.002050 4.927297 0.389211 6 H -0.028996 -0.002841 0.003216 -0.000416 0.389211 0.496173 7 H -0.027200 0.003558 -0.000036 -0.000035 0.392139 -0.022061 8 H -0.029020 -0.002847 -0.000414 0.003219 0.389229 -0.023279 9 C 0.231400 -0.045252 0.003662 -0.002899 -0.044149 0.003819 10 H -0.027880 0.004007 -0.000152 -0.000043 -0.002870 0.000035 11 H -0.028281 -0.006702 0.000122 -0.000297 0.003527 -0.000178 12 H -0.030091 -0.001386 0.000018 0.003157 -0.002785 0.000008 13 C 0.231328 -0.045264 -0.002907 0.003662 -0.044137 -0.002989 14 H -0.028306 -0.006700 -0.000300 0.000122 0.003528 0.000026 15 H -0.027891 0.004009 -0.000042 -0.000152 -0.002874 -0.000411 16 H -0.030120 -0.001403 0.003170 0.000019 -0.002782 0.003141 17 C -0.036136 0.265038 -0.027030 -0.027036 0.003848 0.000079 18 N -0.000575 -0.065527 -0.000216 -0.000216 -0.000048 0.000001 7 8 9 10 11 12 1 N -0.027200 -0.029020 0.231400 -0.027880 -0.028281 -0.030091 2 C 0.003558 -0.002847 -0.045252 0.004007 -0.006702 -0.001386 3 H -0.000036 -0.000414 0.003662 -0.000152 0.000122 0.000018 4 H -0.000035 0.003219 -0.002899 -0.000043 -0.000297 0.003157 5 C 0.392139 0.389229 -0.044149 -0.002870 0.003527 -0.002785 6 H -0.022061 -0.023279 0.003819 0.000035 -0.000178 0.000008 7 H 0.484627 -0.022031 -0.003101 0.002883 -0.000001 -0.000380 8 H -0.022031 0.496168 -0.002983 -0.000412 0.000026 0.003141 9 C -0.003101 -0.002983 4.963446 0.389414 0.387281 0.388394 10 H 0.002883 -0.000412 0.389414 0.490131 -0.020084 -0.022571 11 H -0.000001 0.000026 0.387281 -0.020084 0.467062 -0.021648 12 H -0.000380 0.003141 0.388394 -0.022571 -0.021648 0.497930 13 C -0.003097 0.003821 -0.044968 -0.003288 -0.002998 0.003754 14 H -0.000001 -0.000178 -0.003000 -0.000342 0.002553 0.000040 15 H 0.002885 0.000035 -0.003282 0.003169 -0.000343 0.000034 16 H -0.000382 0.000008 0.003757 0.000034 0.000040 -0.000195 17 C -0.000188 0.000077 -0.008151 0.000206 0.011584 -0.001179 18 N 0.000000 0.000001 -0.002307 0.000036 0.002700 -0.000013 13 14 15 16 17 18 1 N 0.231328 -0.028306 -0.027891 -0.030120 -0.036136 -0.000575 2 C -0.045264 -0.006700 0.004009 -0.001403 0.265038 -0.065527 3 H -0.002907 -0.000300 -0.000042 0.003170 -0.027030 -0.000216 4 H 0.003662 0.000122 -0.000152 0.000019 -0.027036 -0.000216 5 C -0.044137 0.003528 -0.002874 -0.002782 0.003848 -0.000048 6 H -0.002989 0.000026 -0.000411 0.003141 0.000079 0.000001 7 H -0.003097 -0.000001 0.002885 -0.000382 -0.000188 0.000000 8 H 0.003821 -0.000178 0.000035 0.000008 0.000077 0.000001 9 C -0.044968 -0.003000 -0.003282 0.003757 -0.008151 -0.002307 10 H -0.003288 -0.000342 0.003169 0.000034 0.000206 0.000036 11 H -0.002998 0.002553 -0.000343 0.000040 0.011584 0.002700 12 H 0.003754 0.000040 0.000034 -0.000195 -0.001179 -0.000013 13 C 4.963399 0.387297 0.389432 0.388399 -0.008161 -0.002300 14 H 0.387297 0.467057 -0.020070 -0.021636 0.011588 0.002697 15 H 0.389432 -0.020070 0.490092 -0.022570 0.000204 0.000035 16 H 0.388399 -0.021636 -0.022570 0.497994 -0.001175 -0.000012 17 C -0.008161 0.011588 0.000204 -0.001175 4.682138 0.792324 18 N -0.002300 0.002697 0.000035 -0.000012 0.792324 6.664894 Mulliken charges: 1 1 N -0.407074 2 C -0.083484 3 H 0.220162 4 H 0.220194 5 C -0.195768 6 H 0.185462 7 H 0.192422 8 H 0.185440 9 C -0.211081 10 H 0.187727 11 H 0.205637 12 H 0.183770 13 C -0.210985 14 H 0.205627 15 H 0.187740 16 H 0.183713 17 C 0.341970 18 N -0.391474 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.407074 2 C 0.356872 5 C 0.367556 9 C 0.366054 13 C 0.366095 17 C 0.341970 18 N -0.391474 Electronic spatial extent (au): = 1016.5468 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2332 Y= -9.2710 Z= -0.1399 Tot= 9.5373 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.8017 YY= -29.3175 ZZ= -34.3861 XY= 6.9199 XZ= 1.2770 YZ= -2.7010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3000 YY= 3.1842 ZZ= -1.8843 XY= 6.9199 XZ= 1.2770 YZ= -2.7010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 72.8800 YYY= 39.0267 ZZZ= -33.4159 XYY= 24.5293 XXY= 15.4870 XXZ= -12.9366 XZZ= 26.4381 YZZ= 18.6260 YYZ= -16.5602 XYZ= 2.7190 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -279.4262 YYYY= -596.4122 ZZZZ= -256.4700 XXXY= -20.9835 XXXZ= 33.8191 YYYX= -14.2865 YYYZ= -60.4298 ZZZX= 32.2550 ZZZY= -54.9438 XXYY= -154.7897 XXZZ= -96.5513 YYZZ= -150.5593 XXYZ= -20.1295 YYXZ= 16.9757 ZZXY= -2.6932 N-N= 3.161339007524D+02 E-N=-1.330508945153D+03 KE= 3.033894633596D+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 7 -0.002336634 -0.001349991 -0.004582706 2 6 -0.013898206 0.037574068 -0.001008551 3 1 -0.000421386 0.000303057 0.001150922 4 1 0.000943705 0.000771695 0.000326088 5 6 0.001965920 -0.000714933 0.002787765 6 1 -0.000232498 -0.000402710 -0.000013803 7 1 -0.000128694 0.000900868 0.000304033 8 1 0.000258395 -0.000227797 -0.000315587 9 6 0.000984142 0.001637512 -0.003796778 10 1 -0.000067621 -0.000513856 0.000772740 11 1 0.000220470 -0.000629116 -0.000537624 12 1 0.000221541 -0.000240053 -0.000078329 13 6 -0.004188365 -0.000204518 -0.000613954 14 1 -0.000191450 -0.000793258 -0.000281893 15 1 0.000897093 -0.000176362 0.000183114 16 1 -0.000021995 -0.000336438 0.000078053 17 6 0.027223875 -0.065994299 0.006457269 18 7 -0.011228290 0.030396131 -0.000830760 ------------------------------------------------------------------- Cartesian Forces: Max 0.065994299 RMS 0.012079372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038967983 RMS 0.005843077 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 --- 0.00245 0.00245 0.00246 0.00246 0.04743 Eigenvalues --- 0.04746 0.04750 0.05044 0.05044 0.05831 Eigenvalues --- 0.05831 0.05832 0.05834 0.05834 0.05835 Eigenvalues --- 0.05837 0.06082 0.14390 0.14392 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 0.31414 0.31415 0.31418 Eigenvalues --- 0.31419 0.34777 0.34779 0.34779 0.34781 Eigenvalues --- 0.34781 0.34782 0.34782 0.34782 0.34782 Eigenvalues --- 0.34783 0.34783 1.36980 RFO step: Lambda=-7.76009214D-03 EMin= 2.44978238D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04867483 RMS(Int)= 0.00088163 Iteration 2 RMS(Cart)= 0.00159948 RMS(Int)= 0.00011178 Iteration 3 RMS(Cart)= 0.00000212 RMS(Int)= 0.00011177 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011177 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85221 0.00729 0.00000 0.02266 0.02266 2.87487 R2 2.85230 0.00104 0.00000 0.00323 0.00323 2.85553 R3 2.85221 0.00355 0.00000 0.01101 0.01101 2.86322 R4 2.85228 0.00351 0.00000 0.01089 0.01089 2.86317 R5 2.06030 0.00093 0.00000 0.00262 0.00262 2.06292 R6 2.06032 0.00094 0.00000 0.00264 0.00264 2.06296 R7 2.91018 -0.03897 0.00000 -0.13302 -0.13302 2.77716 R8 2.06035 0.00025 0.00000 0.00071 0.00071 2.06106 R9 2.06035 -0.00062 0.00000 -0.00174 -0.00174 2.05861 R10 2.06028 0.00025 0.00000 0.00071 0.00071 2.06099 R11 2.06030 -0.00036 0.00000 -0.00101 -0.00101 2.05929 R12 2.06039 -0.00067 0.00000 -0.00188 -0.00188 2.05851 R13 2.06032 0.00022 0.00000 0.00062 0.00062 2.06094 R14 2.06029 -0.00069 0.00000 -0.00193 -0.00193 2.05836 R15 2.06030 -0.00036 0.00000 -0.00101 -0.00101 2.05928 R16 2.06030 0.00023 0.00000 0.00065 0.00065 2.06095 R17 2.16676 0.03240 0.00000 0.02352 0.02352 2.19028 A1 1.91081 -0.00314 0.00000 -0.03273 -0.03255 1.87826 A2 1.91072 0.00183 0.00000 0.02095 0.02056 1.93129 A3 1.91034 0.00181 0.00000 0.02080 0.02041 1.93074 A4 1.91081 0.00027 0.00000 -0.00706 -0.00689 1.90392 A5 1.91078 0.00028 0.00000 -0.00708 -0.00691 1.90387 A6 1.91034 -0.00105 0.00000 0.00513 0.00471 1.91505 A7 1.90047 -0.00104 0.00000 -0.00427 -0.00440 1.89608 A8 1.90083 -0.00105 0.00000 -0.00435 -0.00447 1.89636 A9 1.90024 0.01190 0.00000 0.05265 0.05247 1.95272 A10 1.92067 -0.00036 0.00000 -0.00846 -0.00851 1.91216 A11 1.92067 -0.00461 0.00000 -0.01726 -0.01745 1.90322 A12 1.92059 -0.00462 0.00000 -0.01735 -0.01753 1.90306 A13 1.90071 0.00053 0.00000 0.00399 0.00398 1.90468 A14 1.90071 -0.00135 0.00000 -0.00966 -0.00965 1.89105 A15 1.90032 0.00053 0.00000 0.00399 0.00397 1.90429 A16 1.92025 0.00017 0.00000 -0.00064 -0.00064 1.91961 A17 1.92074 -0.00007 0.00000 0.00293 0.00291 1.92365 A18 1.92074 0.00017 0.00000 -0.00065 -0.00065 1.92009 A19 1.90047 -0.00145 0.00000 -0.01019 -0.01019 1.89028 A20 1.90024 0.00099 0.00000 0.00731 0.00730 1.90755 A21 1.90083 0.00002 0.00000 0.00027 0.00025 1.90108 A22 1.92067 0.00018 0.00000 0.00076 0.00078 1.92145 A23 1.92067 0.00032 0.00000 -0.00091 -0.00094 1.91973 A24 1.92059 -0.00007 0.00000 0.00271 0.00268 1.92327 A25 1.89996 0.00096 0.00000 0.00710 0.00709 1.90705 A26 1.90028 -0.00144 0.00000 -0.01014 -0.01014 1.89014 A27 1.90029 0.00002 0.00000 0.00026 0.00024 1.90052 A28 1.92106 0.00019 0.00000 0.00079 0.00081 1.92187 A29 1.92106 -0.00005 0.00000 0.00281 0.00278 1.92384 A30 1.92080 0.00032 0.00000 -0.00088 -0.00090 1.91990 A31 3.14159 -0.00112 0.00000 -0.01923 -0.01923 3.12236 A32 3.14159 -0.00064 0.00000 -0.01095 -0.01095 3.13064 D1 -1.04805 0.00084 0.00000 0.00717 0.00721 -1.04084 D2 1.04654 -0.00084 0.00000 -0.00819 -0.00823 1.03831 D3 3.14090 -0.00001 0.00000 -0.00057 -0.00057 3.14032 D4 3.14036 0.00131 0.00000 0.02304 0.02328 -3.11954 D5 -1.04823 -0.00037 0.00000 0.00767 0.00784 -1.04039 D6 1.04612 0.00046 0.00000 0.01529 0.01549 1.06162 D7 1.04645 0.00036 0.00000 -0.00879 -0.00896 1.03749 D8 3.14104 -0.00132 0.00000 -0.02416 -0.02440 3.11664 D9 -1.04779 -0.00048 0.00000 -0.01654 -0.01674 -1.06453 D10 1.04681 0.00027 0.00000 0.00402 0.00403 1.05083 D11 3.14096 -0.00001 0.00000 -0.00012 -0.00012 3.14084 D12 -1.04771 -0.00028 0.00000 -0.00427 -0.00428 -1.05199 D13 3.14153 0.00075 0.00000 0.00530 0.00542 -3.13624 D14 -1.04751 0.00048 0.00000 0.00116 0.00128 -1.04623 D15 1.04701 0.00020 0.00000 -0.00299 -0.00288 1.04413 D16 -1.04743 -0.00020 0.00000 0.00293 0.00282 -1.04460 D17 1.04673 -0.00047 0.00000 -0.00121 -0.00132 1.04540 D18 3.14124 -0.00074 0.00000 -0.00536 -0.00548 3.13576 D19 -3.14134 -0.00194 0.00000 -0.03182 -0.03183 3.11001 D20 -1.04710 -0.00199 0.00000 -0.03260 -0.03264 -1.07974 D21 1.04725 -0.00148 0.00000 -0.02483 -0.02486 1.02240 D22 1.04707 0.00062 0.00000 -0.00024 -0.00019 1.04689 D23 3.14131 0.00056 0.00000 -0.00102 -0.00099 3.14032 D24 -1.04752 0.00108 0.00000 0.00675 0.00679 -1.04073 D25 -1.04743 0.00075 0.00000 0.00960 0.00960 -1.03783 D26 1.04681 0.00070 0.00000 0.00882 0.00880 1.05561 D27 3.14116 0.00121 0.00000 0.01659 0.01658 -3.12544 D28 1.04677 0.00200 0.00000 0.03295 0.03299 1.07976 D29 3.14120 0.00195 0.00000 0.03211 0.03213 -3.10986 D30 -1.04767 0.00149 0.00000 0.02520 0.02523 -1.02244 D31 3.14128 -0.00056 0.00000 0.00127 0.00124 -3.14066 D32 -1.04747 -0.00062 0.00000 0.00044 0.00038 -1.04708 D33 1.04685 -0.00107 0.00000 -0.00648 -0.00652 1.04033 D34 -1.04738 -0.00070 0.00000 -0.00856 -0.00853 -1.05591 D35 1.04705 -0.00076 0.00000 -0.00939 -0.00939 1.03766 D36 3.14137 -0.00121 0.00000 -0.01631 -0.01630 3.12507 Item Value Threshold Converged? Maximum Force 0.038968 0.000450 NO RMS Force 0.005843 0.000300 NO Maximum Displacement 0.209001 0.001800 NO RMS Displacement 0.047871 0.001200 NO Predicted change in Energy=-4.019262D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.654257 -1.365229 -0.013051 2 6 0 -0.143240 -0.655652 1.231841 3 1 0 -0.509509 -1.187788 2.111828 4 1 0 0.948217 -0.674600 1.221300 5 6 0 -0.131933 -2.782741 0.021651 6 1 0 -0.502033 -3.278147 0.920069 7 1 0 -0.491923 -3.302688 -0.865362 8 1 0 0.958485 -2.761447 0.025036 9 6 0 -0.145755 -0.680356 -1.265272 10 1 0 -0.506551 -1.236573 -2.130118 11 1 0 -0.521469 0.341700 -1.294362 12 1 0 0.944747 -0.680332 -1.250387 13 6 0 -2.169020 -1.395638 -0.026084 14 1 0 -2.548772 -0.375072 -0.052064 15 1 0 -2.492680 -1.938649 -0.913714 16 1 0 -2.519712 -1.905733 0.871823 17 6 0 -0.597878 0.740571 1.291979 18 7 0 -0.968931 1.838326 1.317391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.521313 0.000000 3 H 2.137182 1.091649 0.000000 4 H 2.137408 1.091672 1.783639 0.000000 5 C 1.511082 2.447283 2.656178 2.655211 0.000000 6 H 2.133809 2.665223 2.406232 2.995401 1.090667 7 H 2.122860 3.395090 3.651954 3.651713 1.089370 8 H 2.133498 2.665435 2.997684 2.405427 1.090631 9 C 1.515151 2.497236 3.434327 2.716587 2.465032 10 H 2.126110 3.431070 4.242228 3.696508 2.676020 11 H 2.138457 2.742166 3.733846 3.085676 3.412589 12 H 2.134690 2.710310 3.698224 2.471696 2.682805 13 C 1.515124 2.496746 2.714378 3.434099 2.464966 14 H 2.138017 2.741117 3.082455 3.733645 3.412245 15 H 2.125983 3.430650 3.694680 4.242155 2.675916 16 H 2.134260 2.709231 2.468597 3.696533 2.682056 17 C 2.478038 1.469609 2.097267 2.097168 3.774197 18 N 3.483081 2.628500 3.162208 3.162196 4.871731 6 7 8 9 10 6 H 0.000000 7 H 1.785627 0.000000 8 H 1.789182 1.785898 0.000000 9 C 3.413380 2.675142 2.686108 0.000000 10 H 3.670380 2.422531 3.019315 1.089730 0.000000 11 H 4.243510 3.669670 3.682471 1.089315 1.785961 12 H 3.681398 3.014799 2.440887 1.090603 1.785945 13 C 2.686614 2.674675 3.413112 2.478067 2.686274 14 H 3.682666 3.669198 4.242827 2.709163 3.038283 15 H 3.019883 2.421977 3.669985 2.686067 2.432542 16 H 2.440672 3.013507 3.680645 3.421169 3.675901 17 C 4.037029 4.584025 4.036277 2.960233 3.953251 18 N 5.153073 5.605530 5.151992 3.700206 4.642641 11 12 13 14 15 11 H 0.000000 12 H 1.787812 0.000000 13 C 2.709483 3.421422 0.000000 14 H 2.483350 3.705919 1.089238 0.000000 15 H 3.038184 3.675951 1.089726 1.786157 0.000000 16 H 3.706250 4.243567 1.090605 1.788109 1.786045 17 C 2.618033 3.295797 2.961278 2.618607 3.953932 18 N 3.043249 4.074222 3.701845 3.044739 4.643832 16 17 18 16 H 0.000000 17 C 3.297408 0.000000 18 N 4.076938 1.159048 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): 4.4652003 1.7482259 1.7318593 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 315.5588862277 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= 0.026230 -0.003279 0.040516 Rot= 0.999961 -0.007186 -0.002557 0.004437 Ang= -1.01 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -306.393532906 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000149130 -0.002356497 -0.001088140 2 6 -0.003125068 0.011255879 0.001331245 3 1 0.000497146 -0.002727466 -0.000093689 4 1 0.001038571 -0.002551835 -0.000415916 5 6 0.000562182 -0.001045979 0.000270440 6 1 -0.000054831 0.000106106 -0.000204946 7 1 0.000121508 -0.000391238 -0.000028010 8 1 -0.000198523 0.000066729 -0.000126550 9 6 0.000200187 0.000817661 0.000393162 10 1 -0.000158490 -0.000222196 0.000237945 11 1 -0.000303752 0.000305013 0.000606480 12 1 -0.000095074 -0.000096176 0.000259990 13 6 -0.000061442 0.000669991 0.000606730 14 1 0.000431862 0.000583843 0.000143866 15 1 0.000322117 -0.000013245 -0.000074372 16 1 0.000272807 0.000044878 0.000017350 17 6 0.000736914 -0.005694361 -0.001998957 18 7 -0.000335243 0.001248891 0.000163371 ------------------------------------------------------------------- Cartesian Forces: Max 0.011255879 RMS 0.001943988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004426879 RMS 0.000886739 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= -4.07D-03 DEPred=-4.02D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.84D-01 DXNew= 5.0454D-01 5.5262D-01 Trust test= 1.01D+00 RLast= 1.84D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00245 0.00245 0.00246 0.00246 0.04746 Eigenvalues --- 0.04844 0.04960 0.05044 0.05073 0.05504 Eigenvalues --- 0.05789 0.05792 0.05801 0.05885 0.05894 Eigenvalues --- 0.05899 0.06016 0.14235 0.14620 0.15830 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16139 Eigenvalues --- 0.23264 0.25915 0.31378 0.31415 0.31418 Eigenvalues --- 0.32009 0.34770 0.34778 0.34779 0.34781 Eigenvalues --- 0.34781 0.34782 0.34782 0.34782 0.34782 Eigenvalues --- 0.34783 0.34909 1.35958 RFO step: Lambda=-5.03234073D-04 EMin= 2.44978162D-03 Quartic linear search produced a step of 0.02012. Iteration 1 RMS(Cart)= 0.01359677 RMS(Int)= 0.00009805 Iteration 2 RMS(Cart)= 0.00010048 RMS(Int)= 0.00005724 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005724 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87487 -0.00051 0.00046 -0.00053 -0.00007 2.87479 R2 2.85553 0.00133 0.00006 0.00448 0.00454 2.86007 R3 2.86322 -0.00099 0.00022 -0.00267 -0.00245 2.86077 R4 2.86317 -0.00100 0.00022 -0.00268 -0.00246 2.86071 R5 2.06292 0.00109 0.00005 0.00331 0.00337 2.06629 R6 2.06296 0.00109 0.00005 0.00332 0.00337 2.06633 R7 2.77716 -0.00443 -0.00268 -0.02241 -0.02509 2.75207 R8 2.06106 -0.00020 0.00001 -0.00054 -0.00053 2.06053 R9 2.05861 0.00017 -0.00003 0.00042 0.00038 2.05899 R10 2.06099 -0.00020 0.00001 -0.00055 -0.00054 2.06046 R11 2.05929 -0.00002 -0.00002 -0.00012 -0.00014 2.05915 R12 2.05851 0.00037 -0.00004 0.00100 0.00096 2.05947 R13 2.06094 -0.00009 0.00001 -0.00024 -0.00022 2.06072 R14 2.05836 0.00040 -0.00004 0.00106 0.00102 2.05939 R15 2.05928 -0.00003 -0.00002 -0.00014 -0.00016 2.05912 R16 2.06095 -0.00010 0.00001 -0.00025 -0.00023 2.06071 R17 2.19028 0.00129 0.00047 0.00217 0.00264 2.19292 A1 1.87826 0.00065 -0.00065 0.00739 0.00681 1.88506 A2 1.93129 -0.00066 0.00041 -0.01103 -0.01072 1.92057 A3 1.93074 -0.00070 0.00041 -0.01130 -0.01098 1.91976 A4 1.90392 0.00026 -0.00014 0.00908 0.00896 1.91288 A5 1.90387 0.00031 -0.00014 0.00945 0.00934 1.91321 A6 1.91505 0.00017 0.00009 -0.00280 -0.00288 1.91217 A7 1.89608 -0.00171 -0.00009 -0.01420 -0.01444 1.88164 A8 1.89636 -0.00170 -0.00009 -0.01405 -0.01428 1.88208 A9 1.95272 -0.00232 0.00106 -0.00408 -0.00302 1.94969 A10 1.91216 0.00045 -0.00017 -0.00874 -0.00924 1.90292 A11 1.90322 0.00264 -0.00035 0.02012 0.01978 1.92300 A12 1.90306 0.00266 -0.00035 0.02047 0.02012 1.92318 A13 1.90468 -0.00015 0.00008 -0.00083 -0.00075 1.90393 A14 1.89105 0.00058 -0.00019 0.00330 0.00310 1.89416 A15 1.90429 -0.00017 0.00008 -0.00094 -0.00086 1.90344 A16 1.91961 -0.00020 -0.00001 -0.00115 -0.00116 1.91845 A17 1.92365 0.00014 0.00006 0.00081 0.00087 1.92452 A18 1.92009 -0.00019 -0.00001 -0.00116 -0.00117 1.91893 A19 1.89028 -0.00031 -0.00020 -0.00207 -0.00228 1.88800 A20 1.90755 -0.00081 0.00015 -0.00520 -0.00506 1.90249 A21 1.90108 -0.00020 0.00001 -0.00130 -0.00130 1.89978 A22 1.92145 0.00055 0.00002 0.00356 0.00357 1.92502 A23 1.91973 0.00033 -0.00002 0.00287 0.00285 1.92259 A24 1.92327 0.00042 0.00005 0.00195 0.00200 1.92527 A25 1.90705 -0.00081 0.00014 -0.00527 -0.00514 1.90192 A26 1.89014 -0.00027 -0.00020 -0.00174 -0.00195 1.88820 A27 1.90052 -0.00018 0.00000 -0.00112 -0.00112 1.89940 A28 1.92187 0.00052 0.00002 0.00329 0.00330 1.92517 A29 1.92384 0.00040 0.00006 0.00178 0.00183 1.92567 A30 1.91990 0.00032 -0.00002 0.00289 0.00287 1.92277 A31 3.12236 0.00030 -0.00039 0.00529 0.00491 3.12727 A32 3.13064 0.00019 -0.00022 0.00326 0.00304 3.13368 D1 -1.04084 0.00070 0.00014 0.01374 0.01379 -1.02705 D2 1.03831 -0.00073 -0.00017 -0.01299 -0.01306 1.02525 D3 3.14032 0.00000 -0.00001 0.00064 0.00063 3.14095 D4 -3.11954 0.00036 0.00047 0.00456 0.00498 -3.11457 D5 -1.04039 -0.00106 0.00016 -0.02217 -0.02187 -1.06226 D6 1.06162 -0.00033 0.00031 -0.00854 -0.00818 1.05343 D7 1.03749 0.00106 -0.00018 0.02321 0.02289 1.06039 D8 3.11664 -0.00036 -0.00049 -0.00351 -0.00396 3.11269 D9 -1.06453 0.00037 -0.00034 0.01011 0.00973 -1.05480 D10 1.05083 -0.00002 0.00008 -0.00088 -0.00079 1.05004 D11 3.14084 -0.00001 0.00000 -0.00080 -0.00080 3.14004 D12 -1.05199 0.00000 -0.00009 -0.00080 -0.00088 -1.05287 D13 -3.13624 -0.00029 0.00011 -0.00466 -0.00455 -3.14079 D14 -1.04623 -0.00027 0.00003 -0.00459 -0.00456 -1.05079 D15 1.04413 -0.00026 -0.00006 -0.00458 -0.00464 1.03949 D16 -1.04460 0.00026 0.00006 0.00301 0.00307 -1.04154 D17 1.04540 0.00028 -0.00003 0.00309 0.00306 1.04846 D18 3.13576 0.00029 -0.00011 0.00309 0.00298 3.13874 D19 3.11001 0.00065 -0.00064 0.02037 0.01971 3.12973 D20 -1.07974 0.00065 -0.00066 0.02041 0.01974 -1.06000 D21 1.02240 0.00054 -0.00050 0.01887 0.01836 1.04075 D22 1.04689 0.00008 0.00000 0.01233 0.01233 1.05922 D23 3.14032 0.00009 -0.00002 0.01237 0.01236 -3.13050 D24 -1.04073 -0.00002 0.00014 0.01083 0.01098 -1.02975 D25 -1.03783 -0.00055 0.00019 -0.00304 -0.00284 -1.04067 D26 1.05561 -0.00055 0.00018 -0.00299 -0.00281 1.05280 D27 -3.12544 -0.00066 0.00033 -0.00454 -0.00420 -3.12964 D28 1.07976 -0.00065 0.00066 -0.02186 -0.02118 1.05857 D29 -3.10986 -0.00065 0.00065 -0.02199 -0.02133 -3.13119 D30 -1.02244 -0.00053 0.00051 -0.02017 -0.01965 -1.04210 D31 -3.14066 -0.00008 0.00003 -0.01376 -0.01374 3.12879 D32 -1.04708 -0.00009 0.00001 -0.01389 -0.01389 -1.06097 D33 1.04033 0.00004 -0.00013 -0.01207 -0.01221 1.02812 D34 -1.05591 0.00053 -0.00017 0.00138 0.00120 -1.05471 D35 1.03766 0.00052 -0.00019 0.00125 0.00106 1.03872 D36 3.12507 0.00064 -0.00033 0.00307 0.00274 3.12781 Item Value Threshold Converged? Maximum Force 0.004427 0.000450 NO RMS Force 0.000887 0.000300 NO Maximum Displacement 0.049902 0.001800 NO RMS Displacement 0.013630 0.001200 NO Predicted change in Energy=-2.520801D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.652370 -1.370943 -0.013415 2 6 0 -0.147970 -0.649685 1.227409 3 1 0 -0.510234 -1.196253 2.102406 4 1 0 0.944878 -0.683337 1.213319 5 6 0 -0.127584 -2.790028 0.024544 6 1 0 -0.497395 -3.283011 0.924073 7 1 0 -0.485464 -3.315296 -0.860432 8 1 0 0.962505 -2.766549 0.027737 9 6 0 -0.146448 -0.675564 -1.259306 10 1 0 -0.514425 -1.222483 -2.126961 11 1 0 -0.520480 0.347998 -1.271124 12 1 0 0.943959 -0.679973 -1.247072 13 6 0 -2.166059 -1.388858 -0.022288 14 1 0 -2.532443 -0.362611 -0.036458 15 1 0 -2.494642 -1.920014 -0.915162 16 1 0 -2.517160 -1.904225 0.872293 17 6 0 -0.607779 0.731438 1.271960 18 7 0 -0.983101 1.829347 1.290984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.521275 0.000000 3 H 2.127773 1.093431 0.000000 4 H 2.128117 1.093457 1.780705 0.000000 5 C 1.513486 2.455274 2.646516 2.646036 0.000000 6 H 2.135159 2.673672 2.396496 2.986992 1.090388 7 H 2.127393 3.402715 3.642714 3.643286 1.089572 8 H 2.134767 2.674599 2.989822 2.397017 1.090346 9 C 1.513854 2.486850 3.421193 2.702763 2.473779 10 H 2.123239 3.422599 4.229450 3.684795 2.689947 11 H 2.134007 2.716026 3.710191 3.063231 3.417649 12 H 2.132514 2.704863 3.687848 2.460393 2.686548 13 C 1.513821 2.486122 2.700588 3.420879 2.474035 14 H 2.133528 2.713943 3.059253 3.708986 3.417516 15 H 2.123345 3.422166 3.683398 4.229670 2.691270 16 H 2.132208 2.704264 2.458079 3.686811 2.685777 17 C 2.464586 1.456334 2.101225 2.101374 3.766610 18 N 3.471699 2.616693 3.168006 3.168077 4.865634 6 7 8 9 10 6 H 0.000000 7 H 1.784836 0.000000 8 H 1.789262 1.785100 0.000000 9 C 3.418931 2.691137 2.694155 0.000000 10 H 3.681694 2.446385 3.034499 1.089657 0.000000 11 H 4.243070 3.686409 3.686012 1.089824 1.788548 12 H 3.683365 3.022858 2.445256 1.090485 1.787570 13 C 2.695895 2.690362 3.418837 2.473424 2.680527 14 H 3.686838 3.686110 4.242370 2.699309 3.030178 15 H 3.038016 2.446754 3.682057 2.679759 2.424101 16 H 2.446055 3.020140 3.683062 3.416665 3.670319 17 C 4.031006 4.575818 4.031103 2.932539 3.921631 18 N 5.148469 5.598534 5.148148 3.671313 4.606047 11 12 13 14 15 11 H 0.000000 12 H 1.789381 0.000000 13 C 2.698923 3.416844 0.000000 14 H 2.465230 3.694818 1.089780 0.000000 15 H 3.027855 3.670402 1.089642 1.788590 0.000000 16 H 3.695061 4.239086 1.090482 1.789591 1.787667 17 C 2.573310 3.278032 2.932400 2.571621 3.920964 18 N 2.995465 4.056103 3.671637 2.994536 4.605383 16 17 18 16 H 0.000000 17 C 3.279053 0.000000 18 N 4.058103 1.160445 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): 4.4835413 1.7608806 1.7443189 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 316.1675383265 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= -0.006175 -0.001875 -0.010459 Rot= 0.999998 0.001516 0.000579 -0.000988 Ang= 0.22 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -306.393731850 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000330351 -0.001106244 -0.001148109 2 6 0.001048471 -0.000790258 0.001264402 3 1 0.000520904 -0.000305313 0.000211615 4 1 0.000134018 -0.000439956 0.000446210 5 6 -0.000247525 0.000531537 -0.000109502 6 1 -0.000127274 0.000141282 0.000023273 7 1 -0.000115344 0.000094452 -0.000130909 8 1 0.000000722 0.000193444 -0.000052490 9 6 0.000006943 -0.000444011 -0.000196317 10 1 0.000142067 0.000119464 -0.000183627 11 1 0.000019655 -0.000122855 -0.000097137 12 1 -0.000018436 0.000019176 -0.000077649 13 6 0.000043467 -0.000433906 -0.000223942 14 1 -0.000015029 -0.000155690 -0.000067141 15 1 -0.000245046 -0.000033878 0.000049943 16 1 -0.000063495 -0.000004693 -0.000045612 17 6 -0.001361272 0.004669217 0.000436487 18 7 0.000607524 -0.001931769 -0.000099497 ------------------------------------------------------------------- Cartesian Forces: Max 0.004669217 RMS 0.000815318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002840253 RMS 0.000525285 Search for a local minimum. Step number 3 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.99D-04 DEPred=-2.52D-04 R= 7.89D-01 TightC=F SS= 1.41D+00 RLast= 8.76D-02 DXNew= 8.4853D-01 2.6286D-01 Trust test= 7.89D-01 RLast= 8.76D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00245 0.00245 0.00246 0.00249 0.04757 Eigenvalues --- 0.04904 0.04979 0.05044 0.05257 0.05386 Eigenvalues --- 0.05541 0.05802 0.05830 0.05842 0.05870 Eigenvalues --- 0.05917 0.05924 0.14259 0.14599 0.15725 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16018 0.16403 Eigenvalues --- 0.23840 0.27556 0.31369 0.31417 0.31596 Eigenvalues --- 0.34719 0.34738 0.34779 0.34780 0.34781 Eigenvalues --- 0.34781 0.34782 0.34782 0.34782 0.34783 Eigenvalues --- 0.34796 0.37676 1.38143 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.72503717D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.81579 0.18421 Iteration 1 RMS(Cart)= 0.00535251 RMS(Int)= 0.00001455 Iteration 2 RMS(Cart)= 0.00001320 RMS(Int)= 0.00000881 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000881 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87479 0.00273 0.00001 0.00678 0.00680 2.88159 R2 2.86007 -0.00108 -0.00084 -0.00161 -0.00245 2.85763 R3 2.86077 0.00031 0.00045 0.00011 0.00056 2.86133 R4 2.86071 0.00029 0.00045 0.00006 0.00052 2.86122 R5 2.06629 0.00015 -0.00062 0.00117 0.00055 2.06684 R6 2.06633 0.00014 -0.00062 0.00116 0.00054 2.06687 R7 2.75207 0.00284 0.00462 0.00233 0.00695 2.75902 R8 2.06053 0.00000 0.00010 -0.00014 -0.00004 2.06049 R9 2.05899 0.00010 -0.00007 0.00034 0.00027 2.05926 R10 2.06046 0.00000 0.00010 -0.00014 -0.00004 2.06042 R11 2.05915 0.00004 0.00003 0.00006 0.00008 2.05924 R12 2.05947 -0.00012 -0.00018 -0.00003 -0.00020 2.05927 R13 2.06072 -0.00002 0.00004 -0.00010 -0.00006 2.06066 R14 2.05939 -0.00014 -0.00019 -0.00005 -0.00024 2.05915 R15 2.05912 0.00005 0.00003 0.00007 0.00010 2.05923 R16 2.06071 -0.00002 0.00004 -0.00010 -0.00005 2.06066 R17 2.19292 -0.00203 -0.00049 -0.00066 -0.00114 2.19178 A1 1.88506 -0.00003 -0.00125 0.00094 -0.00032 1.88474 A2 1.92057 0.00016 0.00197 0.00016 0.00215 1.92272 A3 1.91976 0.00017 0.00202 0.00020 0.00224 1.92200 A4 1.91288 -0.00017 -0.00165 -0.00082 -0.00247 1.91041 A5 1.91321 -0.00019 -0.00172 -0.00077 -0.00249 1.91072 A6 1.91217 0.00006 0.00053 0.00027 0.00082 1.91299 A7 1.88164 0.00006 0.00266 -0.00368 -0.00100 1.88064 A8 1.88208 0.00005 0.00263 -0.00369 -0.00104 1.88104 A9 1.94969 0.00056 0.00056 0.00185 0.00240 1.95210 A10 1.90292 -0.00052 0.00170 -0.00784 -0.00609 1.89683 A11 1.92300 -0.00009 -0.00364 0.00634 0.00269 1.92569 A12 1.92318 -0.00009 -0.00371 0.00634 0.00263 1.92581 A13 1.90393 -0.00019 0.00014 -0.00111 -0.00097 1.90296 A14 1.89416 -0.00019 -0.00057 -0.00025 -0.00082 1.89334 A15 1.90344 -0.00020 0.00016 -0.00116 -0.00100 1.90244 A16 1.91845 0.00017 0.00021 0.00043 0.00064 1.91909 A17 1.92452 0.00022 -0.00016 0.00155 0.00139 1.92591 A18 1.91893 0.00018 0.00022 0.00047 0.00069 1.91961 A19 1.88800 0.00035 0.00042 0.00122 0.00164 1.88964 A20 1.90249 0.00004 0.00093 -0.00108 -0.00014 1.90234 A21 1.89978 0.00004 0.00024 -0.00017 0.00007 1.89985 A22 1.92502 -0.00018 -0.00066 0.00010 -0.00055 1.92447 A23 1.92259 -0.00019 -0.00053 -0.00025 -0.00077 1.92181 A24 1.92527 -0.00005 -0.00037 0.00017 -0.00020 1.92507 A25 1.90192 0.00003 0.00095 -0.00116 -0.00021 1.90170 A26 1.88820 0.00034 0.00036 0.00125 0.00161 1.88981 A27 1.89940 0.00004 0.00021 -0.00012 0.00009 1.89949 A28 1.92517 -0.00016 -0.00061 0.00009 -0.00051 1.92466 A29 1.92567 -0.00005 -0.00034 0.00016 -0.00018 1.92549 A30 1.92277 -0.00018 -0.00053 -0.00022 -0.00075 1.92202 A31 3.12727 -0.00014 -0.00090 -0.00102 -0.00192 3.12534 A32 3.13368 -0.00009 -0.00056 -0.00065 -0.00121 3.13247 D1 -1.02705 0.00027 -0.00254 0.00548 0.00296 -1.02410 D2 1.02525 -0.00027 0.00241 -0.00766 -0.00527 1.01998 D3 3.14095 -0.00001 -0.00012 -0.00109 -0.00121 3.13974 D4 -3.11457 0.00041 -0.00092 0.00581 0.00490 -3.10967 D5 -1.06226 -0.00013 0.00403 -0.00734 -0.00333 -1.06560 D6 1.05343 0.00013 0.00151 -0.00077 0.00073 1.05417 D7 1.06039 0.00013 -0.00422 0.00524 0.00104 1.06143 D8 3.11269 -0.00042 0.00073 -0.00791 -0.00719 3.10550 D9 -1.05480 -0.00015 -0.00179 -0.00134 -0.00312 -1.05792 D10 1.05004 0.00002 0.00015 -0.00019 -0.00004 1.05000 D11 3.14004 0.00000 0.00015 -0.00046 -0.00031 3.13972 D12 -1.05287 -0.00002 0.00016 -0.00071 -0.00055 -1.05342 D13 -3.14079 0.00009 0.00084 0.00010 0.00094 -3.13985 D14 -1.05079 0.00007 0.00084 -0.00017 0.00067 -1.05012 D15 1.03949 0.00005 0.00085 -0.00042 0.00043 1.03992 D16 -1.04154 -0.00006 -0.00057 -0.00055 -0.00111 -1.04265 D17 1.04846 -0.00008 -0.00056 -0.00082 -0.00139 1.04708 D18 3.13874 -0.00010 -0.00055 -0.00107 -0.00162 3.13712 D19 3.12973 -0.00016 -0.00363 -0.00391 -0.00754 3.12219 D20 -1.06000 -0.00014 -0.00364 -0.00369 -0.00732 -1.06732 D21 1.04075 -0.00016 -0.00338 -0.00423 -0.00761 1.03315 D22 1.05922 -0.00011 -0.00227 -0.00467 -0.00694 1.05228 D23 -3.13050 -0.00009 -0.00228 -0.00445 -0.00672 -3.13723 D24 -1.02975 -0.00011 -0.00202 -0.00498 -0.00701 -1.03676 D25 -1.04067 0.00019 0.00052 -0.00339 -0.00286 -1.04353 D26 1.05280 0.00021 0.00052 -0.00317 -0.00265 1.05015 D27 -3.12964 0.00019 0.00077 -0.00370 -0.00293 -3.13257 D28 1.05857 0.00014 0.00390 0.00379 0.00770 1.06627 D29 -3.13119 0.00016 0.00393 0.00397 0.00790 -3.12329 D30 -1.04210 0.00015 0.00362 0.00437 0.00799 -1.03411 D31 3.12879 0.00009 0.00253 0.00461 0.00714 3.13593 D32 -1.06097 0.00011 0.00256 0.00478 0.00734 -1.05363 D33 1.02812 0.00011 0.00225 0.00518 0.00743 1.03555 D34 -1.05471 -0.00020 -0.00022 0.00329 0.00307 -1.05163 D35 1.03872 -0.00018 -0.00020 0.00347 0.00328 1.04200 D36 3.12781 -0.00019 -0.00050 0.00387 0.00337 3.13118 Item Value Threshold Converged? Maximum Force 0.002840 0.000450 NO RMS Force 0.000525 0.000300 NO Maximum Displacement 0.016640 0.001800 NO RMS Displacement 0.005352 0.001200 NO Predicted change in Energy=-3.463856D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.653180 -1.369887 -0.013834 2 6 0 -0.147070 -0.648171 1.230437 3 1 0 -0.507284 -1.198030 2.104583 4 1 0 0.945895 -0.687402 1.217832 5 6 0 -0.128970 -2.787831 0.023094 6 1 0 -0.499140 -3.280449 0.922649 7 1 0 -0.487789 -3.311922 -0.862373 8 1 0 0.961080 -2.763384 0.025519 9 6 0 -0.146621 -0.677171 -1.261311 10 1 0 -0.508913 -1.228026 -2.128924 11 1 0 -0.524924 0.344635 -1.278062 12 1 0 0.943724 -0.676674 -1.245992 13 6 0 -2.167087 -1.391461 -0.023894 14 1 0 -2.535632 -0.366234 -0.044680 15 1 0 -2.495322 -1.928820 -0.913245 16 1 0 -2.517831 -1.901867 0.873631 17 6 0 -0.604644 0.737445 1.278690 18 7 0 -0.978507 1.835201 1.298386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.524871 0.000000 3 H 2.130378 1.093723 0.000000 4 H 2.130687 1.093742 1.777301 0.000000 5 C 1.512192 2.456858 2.646353 2.644719 0.000000 6 H 2.133301 2.673495 2.394473 2.983145 1.090366 7 H 2.125764 3.404632 3.643041 3.642913 1.089713 8 H 2.132889 2.674688 2.988132 2.394064 1.090327 9 C 1.514152 2.491917 3.424998 2.709215 2.470808 10 H 2.124745 3.428188 4.233613 3.689108 2.684870 11 H 2.134083 2.724152 3.717851 3.075370 3.414986 12 H 2.132805 2.706168 3.688304 2.463849 2.686677 13 C 1.514094 2.491243 2.706062 3.424652 2.471028 14 H 2.133518 2.722249 3.070083 3.717273 3.414784 15 H 2.124814 3.427786 3.686954 4.233743 2.685936 16 H 2.132492 2.705471 2.460270 3.686570 2.686076 17 C 2.472614 1.460011 2.106571 2.106671 3.772314 18 N 3.478555 2.619740 3.173719 3.173852 4.870370 6 7 8 9 10 6 H 0.000000 7 H 1.785336 0.000000 8 H 1.790096 1.785628 0.000000 9 C 3.416286 2.686533 2.689836 0.000000 10 H 3.677585 2.438692 3.026520 1.089702 0.000000 11 H 4.240876 3.680297 3.683383 1.089716 1.788152 12 H 3.683002 3.023396 2.443644 1.090452 1.787096 13 C 2.691889 2.685379 3.416144 2.474610 2.684660 14 H 3.684518 3.679587 4.240077 2.698935 3.032219 15 H 3.030206 2.438390 3.677565 2.684059 2.432037 16 H 2.444995 3.020436 3.682979 3.417674 3.674935 17 C 4.035017 4.582049 4.034567 2.943217 3.934981 18 N 5.151780 5.603798 5.150648 3.681860 4.620642 11 12 13 14 15 11 H 0.000000 12 H 1.789141 0.000000 13 C 2.698827 3.417833 0.000000 14 H 2.463639 3.693974 1.089655 0.000000 15 H 3.030538 3.675000 1.089696 1.788213 0.000000 16 H 3.694352 4.239842 1.090453 1.789352 1.787221 17 C 2.587979 3.281949 2.944519 2.588074 3.935506 18 N 3.010915 4.059353 3.684086 3.012437 4.621676 16 17 18 16 H 0.000000 17 C 3.284863 0.000000 18 N 4.063940 1.159840 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): 4.4778668 1.7547926 1.7380802 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 315.8711841297 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= 0.001719 0.001924 0.002720 Rot= 1.000000 -0.000312 -0.000168 0.000296 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=85137826. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.393765923 A.U. after 9 cycles NFock= 9 Conv=0.26D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000284969 -0.000422877 -0.000703086 2 6 0.000359132 0.000052712 0.000612046 3 1 0.000027924 0.000076987 -0.000042853 4 1 -0.000083635 0.000039646 0.000024498 5 6 -0.000013857 0.000292828 0.000134830 6 1 0.000018887 -0.000062262 -0.000011420 7 1 0.000003366 0.000021627 0.000012614 8 1 0.000014949 -0.000060047 -0.000010342 9 6 -0.000032199 0.000045828 0.000185989 10 1 -0.000006789 0.000014954 -0.000022517 11 1 0.000038750 0.000008525 -0.000053325 12 1 0.000002074 0.000014210 -0.000026439 13 6 0.000153148 0.000110701 0.000089826 14 1 -0.000064728 -0.000023866 0.000009039 15 1 -0.000020028 0.000011854 -0.000015540 16 1 -0.000024488 -0.000008361 -0.000012511 17 6 -0.000246936 0.000423587 -0.000131632 18 7 0.000159399 -0.000536044 -0.000039177 ------------------------------------------------------------------- Cartesian Forces: Max 0.000703086 RMS 0.000195200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000561261 RMS 0.000107117 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= -3.41D-05 DEPred=-3.46D-05 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 3.25D-02 DXNew= 8.4853D-01 9.7589D-02 Trust test= 9.84D-01 RLast= 3.25D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00245 0.00245 0.00246 0.00254 0.04774 Eigenvalues --- 0.04891 0.04910 0.05044 0.05237 0.05515 Eigenvalues --- 0.05750 0.05829 0.05840 0.05880 0.05907 Eigenvalues --- 0.05914 0.05979 0.14262 0.14590 0.15777 Eigenvalues --- 0.15995 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16184 0.16353 Eigenvalues --- 0.23149 0.28320 0.31399 0.31416 0.31495 Eigenvalues --- 0.34561 0.34777 0.34779 0.34779 0.34781 Eigenvalues --- 0.34782 0.34782 0.34782 0.34782 0.34783 Eigenvalues --- 0.34921 0.36593 1.36261 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.72427131D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98619 0.01288 0.00093 Iteration 1 RMS(Cart)= 0.00206783 RMS(Int)= 0.00000265 Iteration 2 RMS(Cart)= 0.00000299 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 2.88159 0.00045 -0.00009 0.00204 0.00195 2.88354 R2 2.85763 -0.00017 0.00003 -0.00073 -0.00070 2.85693 R3 2.86133 -0.00003 -0.00001 -0.00004 -0.00004 2.86129 R4 2.86122 -0.00004 0.00000 -0.00008 -0.00009 2.86114 R5 2.06684 -0.00008 -0.00001 -0.00017 -0.00018 2.06666 R6 2.06687 -0.00008 -0.00001 -0.00017 -0.00018 2.06669 R7 2.75902 -0.00009 -0.00007 -0.00002 -0.00009 2.75893 R8 2.06049 0.00001 0.00000 0.00003 0.00003 2.06053 R9 2.05926 -0.00002 0.00000 -0.00003 -0.00004 2.05922 R10 2.06042 0.00001 0.00000 0.00002 0.00003 2.06045 R11 2.05924 0.00001 0.00000 0.00004 0.00004 2.05928 R12 2.05927 -0.00001 0.00000 -0.00003 -0.00003 2.05923 R13 2.06066 0.00000 0.00000 0.00000 0.00000 2.06066 R14 2.05915 0.00000 0.00000 -0.00001 -0.00001 2.05914 R15 2.05923 0.00001 0.00000 0.00004 0.00004 2.05926 R16 2.06066 0.00000 0.00000 0.00000 0.00000 2.06066 R17 2.19178 -0.00056 0.00001 -0.00046 -0.00044 2.19134 A1 1.88474 0.00000 0.00000 -0.00022 -0.00022 1.88452 A2 1.92272 -0.00003 -0.00002 -0.00039 -0.00041 1.92231 A3 1.92200 -0.00004 -0.00002 -0.00051 -0.00053 1.92147 A4 1.91041 0.00002 0.00003 0.00038 0.00041 1.91082 A5 1.91072 0.00003 0.00003 0.00042 0.00044 1.91116 A6 1.91299 0.00002 -0.00001 0.00032 0.00031 1.91330 A7 1.88064 0.00013 0.00003 0.00060 0.00062 1.88126 A8 1.88104 0.00013 0.00003 0.00064 0.00067 1.88170 A9 1.95210 -0.00049 -0.00003 -0.00201 -0.00204 1.95006 A10 1.89683 -0.00003 0.00009 -0.00018 -0.00009 1.89675 A11 1.92569 0.00013 -0.00006 0.00044 0.00038 1.92607 A12 1.92581 0.00013 -0.00006 0.00055 0.00050 1.92631 A13 1.90296 0.00009 0.00001 0.00051 0.00053 1.90349 A14 1.89334 -0.00006 0.00001 -0.00056 -0.00055 1.89279 A15 1.90244 0.00009 0.00001 0.00052 0.00054 1.90298 A16 1.91909 -0.00003 -0.00001 -0.00025 -0.00026 1.91883 A17 1.92591 -0.00006 -0.00002 0.00001 -0.00001 1.92591 A18 1.91961 -0.00003 -0.00001 -0.00024 -0.00024 1.91937 A19 1.88964 0.00001 -0.00002 0.00014 0.00012 1.88976 A20 1.90234 0.00009 0.00001 0.00056 0.00057 1.90291 A21 1.89985 0.00002 0.00000 0.00015 0.00015 1.90001 A22 1.92447 -0.00005 0.00000 -0.00031 -0.00031 1.92417 A23 1.92181 -0.00002 0.00001 -0.00024 -0.00024 1.92158 A24 1.92507 -0.00005 0.00000 -0.00028 -0.00028 1.92479 A25 1.90170 0.00009 0.00001 0.00055 0.00056 1.90227 A26 1.88981 0.00001 -0.00002 0.00014 0.00012 1.88993 A27 1.89949 0.00002 0.00000 0.00014 0.00014 1.89963 A28 1.92466 -0.00005 0.00000 -0.00032 -0.00032 1.92434 A29 1.92549 -0.00005 0.00000 -0.00025 -0.00025 1.92524 A30 1.92202 -0.00002 0.00001 -0.00024 -0.00023 1.92179 A31 3.12534 -0.00006 0.00002 -0.00145 -0.00142 3.12392 A32 3.13247 -0.00003 0.00001 -0.00074 -0.00072 3.13174 D1 -1.02410 -0.00005 -0.00005 0.00054 0.00048 -1.02361 D2 1.01998 0.00005 0.00008 0.00097 0.00106 1.02103 D3 3.13974 0.00000 0.00002 0.00084 0.00085 3.14059 D4 -3.10967 -0.00006 -0.00007 0.00043 0.00036 -3.10931 D5 -1.06560 0.00004 0.00007 0.00087 0.00093 -1.06467 D6 1.05417 0.00000 0.00000 0.00073 0.00073 1.05489 D7 1.06143 -0.00004 -0.00004 0.00061 0.00058 1.06201 D8 3.10550 0.00007 0.00010 0.00105 0.00115 3.10666 D9 -1.05792 0.00002 0.00003 0.00091 0.00095 -1.05697 D10 1.05000 0.00001 0.00000 0.00016 0.00016 1.05016 D11 3.13972 0.00000 0.00001 -0.00018 -0.00017 3.13955 D12 -1.05342 -0.00002 0.00001 -0.00048 -0.00048 -1.05389 D13 -3.13985 -0.00001 -0.00001 -0.00022 -0.00023 -3.14008 D14 -1.05012 -0.00003 0.00000 -0.00055 -0.00056 -1.05068 D15 1.03992 -0.00004 0.00000 -0.00086 -0.00086 1.03906 D16 -1.04265 0.00005 0.00001 0.00066 0.00067 -1.04197 D17 1.04708 0.00003 0.00002 0.00033 0.00034 1.04742 D18 3.13712 0.00001 0.00002 0.00002 0.00004 3.13716 D19 3.12219 0.00002 0.00009 0.00201 0.00210 3.12428 D20 -1.06732 0.00002 0.00008 0.00205 0.00213 -1.06519 D21 1.03315 0.00003 0.00009 0.00213 0.00222 1.03537 D22 1.05228 0.00003 0.00008 0.00228 0.00236 1.05464 D23 -3.13723 0.00003 0.00008 0.00232 0.00240 -3.13483 D24 -1.03676 0.00003 0.00009 0.00240 0.00249 -1.03427 D25 -1.04353 -0.00004 0.00004 0.00134 0.00138 -1.04215 D26 1.05015 -0.00003 0.00004 0.00137 0.00141 1.05156 D27 -3.13257 -0.00003 0.00004 0.00146 0.00150 -3.13107 D28 1.06627 -0.00002 -0.00009 -0.00305 -0.00313 1.06313 D29 -3.12329 -0.00002 -0.00009 -0.00303 -0.00312 -3.12641 D30 -1.03411 -0.00003 -0.00009 -0.00316 -0.00325 -1.03736 D31 3.13593 -0.00003 -0.00009 -0.00337 -0.00345 3.13247 D32 -1.05363 -0.00003 -0.00009 -0.00335 -0.00344 -1.05707 D33 1.03555 -0.00004 -0.00009 -0.00348 -0.00357 1.03198 D34 -1.05163 0.00003 -0.00004 -0.00244 -0.00249 -1.05412 D35 1.04200 0.00003 -0.00005 -0.00243 -0.00248 1.03952 D36 3.13118 0.00002 -0.00005 -0.00255 -0.00260 3.12857 Item Value Threshold Converged? Maximum Force 0.000561 0.000450 NO RMS Force 0.000107 0.000300 YES Maximum Displacement 0.008407 0.001800 NO RMS Displacement 0.002068 0.001200 NO Predicted change in Energy=-1.913981D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.652967 -1.370282 -0.013928 2 6 0 -0.146327 -0.648212 1.231186 3 1 0 -0.505899 -1.197783 2.105659 4 1 0 0.946581 -0.686378 1.218632 5 6 0 -0.129063 -2.787938 0.023258 6 1 0 -0.499198 -3.280898 0.922663 7 1 0 -0.488326 -3.311682 -0.862210 8 1 0 0.961018 -2.764223 0.025256 9 6 0 -0.146125 -0.677161 -1.261038 10 1 0 -0.510076 -1.226324 -2.129058 11 1 0 -0.522217 0.345457 -1.276898 12 1 0 0.944234 -0.678737 -1.246797 13 6 0 -2.166844 -1.390981 -0.023339 14 1 0 -2.535402 -0.365702 -0.040765 15 1 0 -2.495926 -1.925391 -0.914175 16 1 0 -2.517591 -1.904061 0.872660 17 6 0 -0.605940 0.736743 1.277463 18 7 0 -0.982144 1.833505 1.293937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.525903 0.000000 3 H 2.131674 1.093629 0.000000 4 H 2.132014 1.093645 1.777090 0.000000 5 C 1.511823 2.457198 2.647073 2.646221 0.000000 6 H 2.133378 2.674087 2.395599 2.984863 1.090385 7 H 2.125023 3.404900 3.643779 3.644322 1.089693 8 H 2.132969 2.675441 2.988923 2.396205 1.090341 9 C 1.514130 2.492392 3.425658 2.709770 2.470847 10 H 2.124833 3.428960 4.234815 3.690585 2.686312 11 H 2.134467 2.723813 3.718004 3.074040 3.415134 12 H 2.132898 2.707518 3.689344 2.465442 2.685840 13 C 1.514048 2.491592 2.707156 3.425255 2.471076 14 H 2.133884 2.721278 3.068937 3.716601 3.414937 15 H 2.124874 3.428467 3.689040 4.234959 2.687901 16 H 2.132552 2.707137 2.462929 3.688216 2.684733 17 C 2.471732 1.459961 2.106729 2.106906 3.771449 18 N 3.476077 2.619436 3.174020 3.174186 4.868276 6 7 8 9 10 6 H 0.000000 7 H 1.785172 0.000000 8 H 1.790118 1.785470 0.000000 9 C 3.416527 2.686422 2.690009 0.000000 10 H 3.678911 2.440100 3.028253 1.089724 0.000000 11 H 4.241350 3.680731 3.683165 1.089700 1.787965 12 H 3.682566 3.022008 2.442879 1.090453 1.786968 13 C 2.692164 2.685186 3.416384 2.474822 2.684408 14 H 3.684113 3.680230 4.240545 2.700874 3.033741 15 H 3.032869 2.440279 3.679216 2.683274 2.430686 16 H 2.443786 3.018127 3.682213 3.417865 3.674200 17 C 4.034689 4.580588 4.034867 2.941861 3.932837 18 N 5.150553 5.600515 5.150197 3.678351 4.615441 11 12 13 14 15 11 H 0.000000 12 H 1.788954 0.000000 13 C 2.700265 3.418033 0.000000 14 H 2.467122 3.695994 1.089649 0.000000 15 H 3.030487 3.674165 1.089715 1.788025 0.000000 16 H 3.696275 4.240017 1.090453 1.789192 1.787093 17 C 2.585513 3.283064 2.942060 2.583784 3.932212 18 N 3.005830 4.059263 3.679135 3.005087 4.614823 16 17 18 16 H 0.000000 17 C 3.285137 0.000000 18 N 4.062569 1.159606 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): 4.4764005 1.7564388 1.7396180 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 315.9026606376 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= -0.001141 -0.000196 -0.001142 Rot= 1.000000 0.000202 0.000113 -0.000195 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=85137826. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.393767924 A.U. after 8 cycles NFock= 8 Conv=0.50D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000088319 -0.000125188 -0.000207731 2 6 0.000116952 0.000079690 0.000243346 3 1 -0.000047061 0.000009044 -0.000056481 4 1 -0.000037768 0.000015342 -0.000061128 5 6 -0.000039664 0.000122529 -0.000002687 6 1 0.000011685 -0.000013564 -0.000006270 7 1 0.000018380 -0.000041954 -0.000001770 8 1 0.000003969 -0.000013584 0.000000652 9 6 -0.000000283 0.000007765 0.000095288 10 1 -0.000008839 -0.000012515 0.000002168 11 1 -0.000013337 -0.000002363 -0.000004175 12 1 0.000004776 0.000000809 0.000004779 13 6 0.000070317 0.000025998 0.000040722 14 1 -0.000001387 -0.000008927 -0.000015908 15 1 0.000012289 -0.000012674 -0.000010597 16 1 0.000002496 -0.000005288 0.000005294 17 6 0.000005432 -0.000033222 -0.000029971 18 7 -0.000009639 0.000008101 0.000004469 ------------------------------------------------------------------- Cartesian Forces: Max 0.000243346 RMS 0.000060238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000131407 RMS 0.000026842 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= -2.00D-06 DEPred=-1.91D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.21D-02 DXNew= 8.4853D-01 3.6372D-02 Trust test= 1.05D+00 RLast= 1.21D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00245 0.00245 0.00246 0.00278 0.04693 Eigenvalues --- 0.04904 0.04947 0.05048 0.05250 0.05531 Eigenvalues --- 0.05784 0.05824 0.05827 0.05882 0.05904 Eigenvalues --- 0.05914 0.05948 0.14258 0.14490 0.14879 Eigenvalues --- 0.15909 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.16105 0.17005 Eigenvalues --- 0.21150 0.27738 0.31364 0.31415 0.31707 Eigenvalues --- 0.34410 0.34775 0.34779 0.34780 0.34781 Eigenvalues --- 0.34782 0.34782 0.34782 0.34783 0.34808 Eigenvalues --- 0.34875 0.36607 1.36987 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.47828131D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.05014 -0.03492 -0.00869 -0.00653 Iteration 1 RMS(Cart)= 0.00085545 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88354 0.00013 0.00020 0.00059 0.00079 2.88433 R2 2.85693 -0.00005 -0.00004 -0.00025 -0.00029 2.85664 R3 2.86129 -0.00009 -0.00001 -0.00029 -0.00030 2.86099 R4 2.86114 -0.00008 -0.00001 -0.00026 -0.00028 2.86086 R5 2.06666 -0.00003 0.00002 -0.00013 -0.00011 2.06655 R6 2.06669 -0.00004 0.00002 -0.00014 -0.00011 2.06658 R7 2.75893 -0.00003 -0.00006 -0.00003 -0.00010 2.75883 R8 2.06053 0.00000 0.00000 0.00000 0.00000 2.06053 R9 2.05922 0.00002 0.00000 0.00005 0.00005 2.05927 R10 2.06045 0.00000 0.00000 0.00001 0.00000 2.06045 R11 2.05928 0.00001 0.00000 0.00003 0.00003 2.05931 R12 2.05923 0.00000 0.00000 0.00000 0.00000 2.05923 R13 2.06066 0.00001 0.00000 0.00002 0.00001 2.06067 R14 2.05914 0.00000 0.00000 -0.00002 -0.00002 2.05912 R15 2.05926 0.00001 0.00000 0.00003 0.00003 2.05930 R16 2.06066 0.00001 0.00000 0.00002 0.00002 2.06067 R17 2.19134 0.00001 -0.00002 -0.00003 -0.00005 2.19129 A1 1.88452 0.00000 0.00003 -0.00007 -0.00004 1.88448 A2 1.92231 -0.00002 -0.00006 -0.00019 -0.00024 1.92207 A3 1.92147 0.00000 -0.00006 -0.00004 -0.00011 1.92136 A4 1.91082 0.00001 0.00004 0.00009 0.00013 1.91096 A5 1.91116 0.00000 0.00005 0.00008 0.00012 1.91128 A6 1.91330 0.00001 0.00001 0.00013 0.00014 1.91343 A7 1.88126 -0.00005 -0.00008 -0.00019 -0.00027 1.88100 A8 1.88170 -0.00006 -0.00008 -0.00024 -0.00031 1.88139 A9 1.95006 -0.00002 -0.00009 -0.00026 -0.00035 1.94971 A10 1.89675 0.00007 -0.00016 0.00071 0.00055 1.89729 A11 1.92607 0.00003 0.00019 0.00006 0.00025 1.92632 A12 1.92631 0.00002 0.00020 -0.00006 0.00014 1.92645 A13 1.90349 0.00001 0.00001 0.00012 0.00012 1.90361 A14 1.89279 0.00005 -0.00002 0.00032 0.00030 1.89309 A15 1.90298 0.00001 0.00001 0.00011 0.00012 1.90310 A16 1.91883 -0.00003 -0.00001 -0.00019 -0.00020 1.91863 A17 1.92591 -0.00002 0.00003 -0.00016 -0.00013 1.92578 A18 1.91937 -0.00003 -0.00001 -0.00019 -0.00020 1.91917 A19 1.88976 -0.00002 0.00002 -0.00016 -0.00014 1.88963 A20 1.90291 0.00000 -0.00001 0.00008 0.00007 1.90299 A21 1.90001 0.00000 0.00000 0.00003 0.00003 1.90004 A22 1.92417 0.00000 0.00000 -0.00006 -0.00006 1.92411 A23 1.92158 0.00001 0.00000 0.00002 0.00002 1.92159 A24 1.92479 0.00001 0.00000 0.00007 0.00007 1.92486 A25 1.90227 0.00001 -0.00001 0.00012 0.00011 1.90238 A26 1.88993 -0.00002 0.00002 -0.00016 -0.00015 1.88978 A27 1.89963 0.00000 0.00000 0.00003 0.00003 1.89967 A28 1.92434 0.00000 0.00000 -0.00006 -0.00007 1.92427 A29 1.92524 0.00000 0.00000 0.00007 0.00007 1.92531 A30 1.92179 0.00001 0.00000 0.00000 0.00000 1.92179 A31 3.12392 0.00001 -0.00007 0.00011 0.00004 3.12396 A32 3.13174 0.00000 -0.00003 -0.00005 -0.00009 3.13166 D1 -1.02361 -0.00001 0.00016 -0.00149 -0.00134 -1.02495 D2 1.02103 0.00001 -0.00011 -0.00089 -0.00100 1.02004 D3 3.14059 -0.00001 0.00003 -0.00128 -0.00125 3.13934 D4 -3.10931 -0.00002 0.00012 -0.00146 -0.00133 -3.11064 D5 -1.06467 0.00001 -0.00015 -0.00085 -0.00100 -1.06566 D6 1.05489 -0.00001 -0.00001 -0.00124 -0.00125 1.05365 D7 1.06201 -0.00002 0.00019 -0.00147 -0.00128 1.06073 D8 3.10666 0.00001 -0.00008 -0.00086 -0.00094 3.10572 D9 -1.05697 -0.00001 0.00006 -0.00125 -0.00119 -1.05816 D10 1.05016 0.00000 0.00000 0.00005 0.00006 1.05021 D11 3.13955 0.00000 -0.00002 0.00008 0.00006 3.13961 D12 -1.05389 0.00001 -0.00004 0.00010 0.00007 -1.05383 D13 -3.14008 -0.00001 -0.00003 -0.00016 -0.00019 -3.14026 D14 -1.05068 -0.00001 -0.00005 -0.00014 -0.00018 -1.05086 D15 1.03906 -0.00001 -0.00007 -0.00011 -0.00018 1.03889 D16 -1.04197 0.00000 0.00004 0.00010 0.00014 -1.04184 D17 1.04742 0.00000 0.00002 0.00012 0.00014 1.04756 D18 3.13716 0.00001 0.00000 0.00015 0.00015 3.13731 D19 3.12428 0.00000 0.00012 -0.00081 -0.00069 3.12359 D20 -1.06519 -0.00001 0.00012 -0.00092 -0.00080 -1.06599 D21 1.03537 0.00000 0.00012 -0.00076 -0.00065 1.03472 D22 1.05464 0.00000 0.00009 -0.00067 -0.00057 1.05407 D23 -3.13483 0.00000 0.00010 -0.00078 -0.00068 -3.13551 D24 -1.03427 0.00000 0.00009 -0.00062 -0.00053 -1.03481 D25 -1.04215 0.00000 0.00001 -0.00090 -0.00089 -1.04304 D26 1.05156 -0.00001 0.00001 -0.00101 -0.00100 1.05056 D27 -3.13107 0.00000 0.00000 -0.00085 -0.00085 -3.13192 D28 1.06313 0.00000 -0.00018 0.00162 0.00144 1.06458 D29 -3.12641 0.00000 -0.00018 0.00152 0.00134 -3.12506 D30 -1.03736 -0.00001 -0.00017 0.00144 0.00127 -1.03608 D31 3.13247 0.00001 -0.00015 0.00156 0.00140 3.13388 D32 -1.05707 0.00000 -0.00015 0.00146 0.00130 -1.05577 D33 1.03198 0.00000 -0.00015 0.00138 0.00124 1.03322 D34 -1.05412 0.00002 -0.00007 0.00180 0.00173 -1.05240 D35 1.03952 0.00001 -0.00007 0.00169 0.00163 1.04115 D36 3.12857 0.00001 -0.00006 0.00162 0.00156 3.13013 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.002786 0.001800 NO RMS Displacement 0.000855 0.001200 YES Predicted change in Energy=-2.267713D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.653146 -1.370423 -0.013981 2 6 0 -0.146404 -0.648369 1.231611 3 1 0 -0.507089 -1.197595 2.105771 4 1 0 0.946413 -0.687415 1.219207 5 6 0 -0.129023 -2.787845 0.022875 6 1 0 -0.498995 -3.281191 0.922134 7 1 0 -0.488045 -3.311735 -0.862639 8 1 0 0.961057 -2.764053 0.024888 9 6 0 -0.146379 -0.676743 -1.260620 10 1 0 -0.509662 -1.226100 -2.128817 11 1 0 -0.523269 0.345580 -1.276541 12 1 0 0.943983 -0.677539 -1.246006 13 6 0 -2.166876 -1.391221 -0.023197 14 1 0 -2.535609 -0.366036 -0.041837 15 1 0 -2.495881 -1.926683 -0.913452 16 1 0 -2.517527 -1.903375 0.873377 17 6 0 -0.605092 0.736869 1.276966 18 7 0 -0.980670 1.833826 1.292767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.526319 0.000000 3 H 2.131795 1.093571 0.000000 4 H 2.132098 1.093585 1.777343 0.000000 5 C 1.511670 2.457377 2.647694 2.645672 0.000000 6 H 2.133332 2.674294 2.396338 2.984147 1.090383 7 H 2.125128 3.405307 3.644366 3.644009 1.089721 8 H 2.132924 2.675588 2.989869 2.395629 1.090342 9 C 1.513973 2.492393 3.425491 2.709954 2.470711 10 H 2.124605 3.429025 4.234685 3.690474 2.685836 11 H 2.134383 2.724113 3.717752 3.075028 3.415005 12 H 2.132791 2.707099 3.689238 2.465234 2.686037 13 C 1.513901 2.491723 2.706453 3.425125 2.470936 14 H 2.133832 2.722073 3.068974 3.717256 3.414821 15 H 2.124651 3.428618 3.688166 4.234785 2.687065 16 H 2.132454 2.706584 2.461459 3.687417 2.685254 17 C 2.471747 1.459910 2.106816 2.106914 3.771338 18 N 3.475928 2.619357 3.174077 3.174226 4.868035 6 7 8 9 10 6 H 0.000000 7 H 1.785068 0.000000 8 H 1.790037 1.785372 0.000000 9 C 3.416416 2.686690 2.689946 0.000000 10 H 3.678561 2.439989 3.027666 1.089740 0.000000 11 H 4.241253 3.680829 3.683308 1.089699 1.787942 12 H 3.682665 3.022691 2.443155 1.090460 1.786998 13 C 2.692112 2.685426 3.416277 2.474693 2.684634 14 H 3.684449 3.680133 4.240473 2.700073 3.033093 15 H 3.031768 2.439745 3.678599 2.683847 2.431665 16 H 2.444428 3.019276 3.682560 3.417736 3.674696 17 C 4.035092 4.580699 4.034474 2.940759 3.932138 18 N 5.150997 5.600468 5.149593 3.676790 4.614351 11 12 13 14 15 11 H 0.000000 12 H 1.789004 0.000000 13 C 2.699776 3.417902 0.000000 14 H 2.465847 3.695216 1.089640 0.000000 15 H 3.030875 3.674727 1.089732 1.787990 0.000000 16 H 3.695539 4.239872 1.090461 1.789233 1.787112 17 C 2.584608 3.281093 2.942509 2.585060 3.932877 18 N 3.004236 4.056675 3.679643 3.006392 4.615700 16 17 18 16 H 0.000000 17 C 3.284993 0.000000 18 N 4.062571 1.159579 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): 4.4767085 1.7566295 1.7397929 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 315.9106259932 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= 0.000545 -0.000187 -0.000507 Rot= 1.000000 0.000053 -0.000046 0.000081 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=85137826. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.393768140 A.U. after 7 cycles NFock= 7 Conv=0.48D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000007278 -0.000012462 -0.000031809 2 6 0.000025968 0.000011299 0.000046744 3 1 -0.000023380 0.000005001 -0.000016212 4 1 -0.000007850 0.000013513 -0.000025902 5 6 -0.000009424 0.000031855 0.000001520 6 1 0.000005198 -0.000003258 0.000005082 7 1 0.000007352 -0.000008834 0.000000348 8 1 0.000005583 0.000000207 0.000002359 9 6 -0.000004287 -0.000012887 0.000013421 10 1 0.000002606 -0.000000386 -0.000005649 11 1 -0.000001318 -0.000004677 -0.000001646 12 1 -0.000001080 0.000002230 -0.000002827 13 6 0.000028826 -0.000002958 0.000008843 14 1 0.000000443 -0.000000728 0.000000132 15 1 -0.000003334 -0.000003182 -0.000004221 16 1 -0.000000763 -0.000006744 -0.000005365 17 6 0.000011475 -0.000079813 0.000012890 18 7 -0.000028739 0.000071824 0.000002294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079813 RMS 0.000019921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000075296 RMS 0.000011998 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= -2.15D-07 DEPred=-2.27D-07 R= 9.50D-01 Trust test= 9.50D-01 RLast= 6.22D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00245 0.00245 0.00249 0.00358 0.04529 Eigenvalues --- 0.04930 0.05014 0.05055 0.05251 0.05526 Eigenvalues --- 0.05682 0.05813 0.05827 0.05880 0.05894 Eigenvalues --- 0.05909 0.05915 0.11718 0.14453 0.14675 Eigenvalues --- 0.15925 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16037 0.16221 0.16781 Eigenvalues --- 0.22344 0.26960 0.31099 0.31430 0.31585 Eigenvalues --- 0.34351 0.34727 0.34779 0.34781 0.34781 Eigenvalues --- 0.34782 0.34782 0.34782 0.34783 0.34824 Eigenvalues --- 0.34887 0.36584 1.39314 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.43927065D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.93915 0.09803 -0.03638 0.00035 -0.00116 Iteration 1 RMS(Cart)= 0.00075328 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88433 0.00002 0.00003 0.00025 0.00028 2.88461 R2 2.85664 -0.00002 -0.00001 -0.00012 -0.00013 2.85652 R3 2.86099 -0.00001 0.00001 -0.00011 -0.00010 2.86089 R4 2.86086 -0.00002 0.00001 -0.00014 -0.00013 2.86073 R5 2.06655 -0.00001 0.00000 -0.00005 -0.00005 2.06650 R6 2.06658 -0.00001 0.00000 -0.00005 -0.00004 2.06653 R7 2.75883 -0.00001 -0.00002 -0.00001 -0.00003 2.75880 R8 2.06053 0.00000 0.00000 0.00001 0.00001 2.06054 R9 2.05927 0.00000 0.00000 0.00003 0.00002 2.05930 R10 2.06045 0.00000 0.00000 0.00001 0.00001 2.06045 R11 2.05931 0.00000 0.00000 0.00002 0.00002 2.05933 R12 2.05923 0.00000 0.00000 -0.00001 -0.00001 2.05922 R13 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R14 2.05912 0.00000 0.00000 0.00000 0.00000 2.05912 R15 2.05930 0.00000 0.00000 0.00002 0.00002 2.05931 R16 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R17 2.19129 0.00008 -0.00001 0.00004 0.00003 2.19132 A1 1.88448 -0.00001 0.00000 -0.00009 -0.00009 1.88440 A2 1.92207 0.00001 -0.00001 0.00007 0.00006 1.92213 A3 1.92136 -0.00001 -0.00002 -0.00006 -0.00009 1.92128 A4 1.91096 0.00000 0.00002 0.00001 0.00003 1.91098 A5 1.91128 0.00001 0.00002 0.00001 0.00003 1.91132 A6 1.91343 0.00000 0.00000 0.00006 0.00006 1.91349 A7 1.88100 -0.00003 0.00002 -0.00024 -0.00022 1.88078 A8 1.88139 -0.00002 0.00003 -0.00018 -0.00016 1.88123 A9 1.94971 0.00003 -0.00006 0.00006 0.00000 1.94972 A10 1.89729 0.00003 -0.00005 0.00039 0.00034 1.89763 A11 1.92632 -0.00001 0.00002 -0.00007 -0.00005 1.92627 A12 1.92645 0.00000 0.00004 0.00005 0.00008 1.92653 A13 1.90361 0.00000 0.00001 0.00002 0.00003 1.90365 A14 1.89309 0.00001 -0.00004 0.00017 0.00013 1.89322 A15 1.90310 0.00000 0.00001 0.00003 0.00004 1.90314 A16 1.91863 -0.00001 0.00000 -0.00007 -0.00007 1.91856 A17 1.92578 0.00000 0.00001 -0.00008 -0.00007 1.92571 A18 1.91917 -0.00001 0.00000 -0.00007 -0.00007 1.91911 A19 1.88963 0.00000 0.00001 -0.00001 0.00000 1.88962 A20 1.90299 0.00000 0.00001 0.00002 0.00003 1.90302 A21 1.90004 0.00000 0.00000 0.00003 0.00003 1.90007 A22 1.92411 0.00000 0.00000 -0.00003 -0.00003 1.92407 A23 1.92159 0.00000 -0.00001 -0.00002 -0.00003 1.92156 A24 1.92486 0.00000 -0.00001 0.00002 0.00001 1.92488 A25 1.90238 -0.00001 0.00001 -0.00001 -0.00001 1.90237 A26 1.88978 0.00001 0.00001 0.00000 0.00001 1.88979 A27 1.89967 0.00000 0.00000 0.00003 0.00003 1.89970 A28 1.92427 0.00000 0.00000 -0.00003 -0.00003 1.92424 A29 1.92531 0.00000 -0.00001 0.00003 0.00002 1.92533 A30 1.92179 0.00000 -0.00001 -0.00002 -0.00002 1.92176 A31 3.12396 0.00000 -0.00005 0.00013 0.00007 3.12404 A32 3.13166 0.00001 -0.00002 0.00010 0.00008 3.13174 D1 -1.02495 0.00000 0.00012 0.00107 0.00119 -1.02376 D2 1.02004 0.00001 0.00008 0.00131 0.00139 1.02143 D3 3.13934 0.00001 0.00011 0.00129 0.00139 3.14074 D4 -3.11064 0.00000 0.00010 0.00107 0.00118 -3.10947 D5 -1.06566 0.00001 0.00007 0.00131 0.00138 -1.06428 D6 1.05365 0.00001 0.00009 0.00129 0.00138 1.05503 D7 1.06073 0.00000 0.00013 0.00100 0.00113 1.06186 D8 3.10572 0.00001 0.00009 0.00124 0.00133 3.10705 D9 -1.05816 0.00001 0.00012 0.00121 0.00133 -1.05683 D10 1.05021 -0.00001 0.00000 -0.00022 -0.00022 1.04999 D11 3.13961 -0.00001 -0.00001 -0.00019 -0.00020 3.13941 D12 -1.05383 0.00000 -0.00002 -0.00016 -0.00018 -1.05401 D13 -3.14026 0.00000 0.00000 -0.00018 -0.00019 -3.14045 D14 -1.05086 0.00000 -0.00001 -0.00016 -0.00017 -1.05103 D15 1.03889 0.00000 -0.00003 -0.00012 -0.00015 1.03874 D16 -1.04184 0.00000 0.00002 -0.00010 -0.00008 -1.04192 D17 1.04756 0.00000 0.00001 -0.00007 -0.00007 1.04749 D18 3.13731 0.00000 -0.00001 -0.00004 -0.00005 3.13726 D19 3.12359 0.00000 0.00014 -0.00024 -0.00010 3.12349 D20 -1.06599 0.00000 0.00014 -0.00027 -0.00013 -1.06611 D21 1.03472 0.00000 0.00014 -0.00022 -0.00008 1.03464 D22 1.05407 0.00000 0.00013 -0.00018 -0.00005 1.05402 D23 -3.13551 0.00000 0.00014 -0.00021 -0.00007 -3.13559 D24 -1.03481 0.00000 0.00013 -0.00016 -0.00002 -1.03483 D25 -1.04304 0.00000 0.00010 -0.00024 -0.00014 -1.04318 D26 1.05056 0.00000 0.00011 -0.00027 -0.00016 1.05040 D27 -3.13192 0.00000 0.00010 -0.00022 -0.00012 -3.13203 D28 1.06458 0.00000 -0.00022 -0.00013 -0.00035 1.06422 D29 -3.12506 0.00000 -0.00022 -0.00017 -0.00039 -3.12545 D30 -1.03608 0.00000 -0.00021 -0.00018 -0.00039 -1.03647 D31 3.13388 0.00000 -0.00022 -0.00027 -0.00049 3.13339 D32 -1.05577 0.00000 -0.00022 -0.00031 -0.00053 -1.05629 D33 1.03322 0.00000 -0.00022 -0.00031 -0.00053 1.03269 D34 -1.05240 -0.00001 -0.00019 -0.00021 -0.00040 -1.05280 D35 1.04115 -0.00001 -0.00019 -0.00025 -0.00044 1.04071 D36 3.13013 -0.00001 -0.00019 -0.00026 -0.00044 3.12969 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.003235 0.001800 NO RMS Displacement 0.000753 0.001200 YES Predicted change in Energy=-5.628708D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.653033 -1.370381 -0.014144 2 6 0 -0.146103 -0.648213 1.231490 3 1 0 -0.506043 -1.198057 2.105538 4 1 0 0.946713 -0.686387 1.218252 5 6 0 -0.129251 -2.787848 0.023047 6 1 0 -0.499195 -3.280886 0.922495 7 1 0 -0.488437 -3.312033 -0.862240 8 1 0 0.960839 -2.764349 0.024939 9 6 0 -0.146105 -0.677085 -1.260866 10 1 0 -0.509444 -1.226576 -2.128967 11 1 0 -0.522825 0.345289 -1.277069 12 1 0 0.944258 -0.678068 -1.246237 13 6 0 -2.166702 -1.390790 -0.023260 14 1 0 -2.535168 -0.365503 -0.041636 15 1 0 -2.495919 -1.925933 -0.913639 16 1 0 -2.517456 -1.903090 0.873191 17 6 0 -0.605963 0.736594 1.277575 18 7 0 -0.982381 1.833270 1.294036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.526470 0.000000 3 H 2.131748 1.093547 0.000000 4 H 2.132097 1.093563 1.777521 0.000000 5 C 1.511603 2.457368 2.646918 2.646196 0.000000 6 H 2.133304 2.674157 2.395373 2.984885 1.090390 7 H 2.125175 3.405413 3.643749 3.644464 1.089733 8 H 2.132899 2.675653 2.988963 2.396272 1.090345 9 C 1.513920 2.492524 3.425441 2.709311 2.470636 10 H 2.124565 3.429168 4.234602 3.689996 2.685756 11 H 2.134352 2.724304 3.718094 3.074170 3.414931 12 H 2.132766 2.707196 3.688923 2.464504 2.686015 13 C 1.513833 2.491714 2.706790 3.425038 2.470854 14 H 2.133768 2.721839 3.069341 3.716689 3.414729 15 H 2.124607 3.428671 3.688474 4.234755 2.687266 16 H 2.132419 2.706734 2.462018 3.687804 2.684970 17 C 2.471861 1.459892 2.106747 2.106940 3.771311 18 N 3.476088 2.619357 3.174016 3.174243 4.868057 6 7 8 9 10 6 H 0.000000 7 H 1.785039 0.000000 8 H 1.790004 1.785342 0.000000 9 C 3.416360 2.686829 2.689850 0.000000 10 H 3.678548 2.440117 3.027506 1.089750 0.000000 11 H 4.241201 3.680934 3.683250 1.089692 1.787923 12 H 3.682609 3.022886 2.443098 1.090461 1.786987 13 C 2.692117 2.685449 3.416211 2.474643 2.684674 14 H 3.684317 3.680290 4.240396 2.700227 3.033472 15 H 3.032193 2.440062 3.678729 2.683620 2.431503 16 H 2.444203 3.018900 3.682368 3.417688 3.674606 17 C 4.034554 4.580830 4.034918 2.941707 3.932922 18 N 5.150349 5.600683 5.150224 3.678147 4.615547 11 12 13 14 15 11 H 0.000000 12 H 1.789006 0.000000 13 C 2.699692 3.417852 0.000000 14 H 2.465977 3.695289 1.089641 0.000000 15 H 3.030450 3.674589 1.089742 1.787979 0.000000 16 H 3.695589 4.239824 1.090460 1.789245 1.787105 17 C 2.585775 3.282389 2.941741 2.583945 3.932226 18 N 3.005971 4.058540 3.678647 3.004958 4.614784 16 17 18 16 H 0.000000 17 C 3.284093 0.000000 18 N 4.061275 1.159594 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): 4.4767709 1.7565709 1.7397265 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 315.9097334018 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= -0.000585 0.000189 0.000642 Rot= 1.000000 -0.000078 0.000049 -0.000085 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=85137826. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.393768164 A.U. after 7 cycles NFock= 7 Conv=0.40D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000007094 0.000015426 0.000027891 2 6 -0.000014558 -0.000012427 -0.000026465 3 1 -0.000005713 0.000002873 0.000004523 4 1 0.000001422 0.000007484 0.000000980 5 6 0.000009253 -0.000009523 0.000001799 6 1 0.000003723 0.000000844 0.000000853 7 1 0.000004473 0.000005246 -0.000000110 8 1 0.000005889 0.000004274 0.000003524 9 6 -0.000002646 -0.000004832 0.000001972 10 1 0.000003374 0.000003934 -0.000002152 11 1 -0.000003464 0.000005109 0.000002605 12 1 -0.000001947 0.000002466 -0.000001732 13 6 -0.000003929 -0.000011352 -0.000012606 14 1 -0.000002561 -0.000005823 -0.000000782 15 1 -0.000001529 -0.000005000 0.000001607 16 1 -0.000000705 -0.000003356 -0.000002383 17 6 0.000021280 -0.000031357 0.000000568 18 7 -0.000019455 0.000036014 -0.000000092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036014 RMS 0.000010705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038372 RMS 0.000006360 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= -2.39D-08 DEPred=-5.63D-08 R= 4.25D-01 Trust test= 4.25D-01 RLast= 4.22D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00245 0.00245 0.00285 0.00491 0.04439 Eigenvalues --- 0.04887 0.05014 0.05058 0.05241 0.05470 Eigenvalues --- 0.05792 0.05809 0.05832 0.05878 0.05880 Eigenvalues --- 0.05915 0.05928 0.11056 0.14620 0.14936 Eigenvalues --- 0.15931 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16034 0.16084 0.16258 0.17203 Eigenvalues --- 0.21512 0.26442 0.30933 0.31523 0.31552 Eigenvalues --- 0.34331 0.34736 0.34780 0.34781 0.34782 Eigenvalues --- 0.34782 0.34782 0.34783 0.34835 0.34840 Eigenvalues --- 0.34892 0.36817 1.36841 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-7.51012252D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.65478 0.36158 -0.03150 0.01251 0.00262 Iteration 1 RMS(Cart)= 0.00041498 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88461 -0.00002 -0.00013 0.00005 -0.00008 2.88453 R2 2.85652 0.00001 0.00006 -0.00003 0.00002 2.85654 R3 2.86089 0.00000 0.00003 -0.00002 0.00001 2.86090 R4 2.86073 0.00001 0.00004 -0.00002 0.00002 2.86075 R5 2.06650 0.00000 0.00002 -0.00001 0.00001 2.06651 R6 2.06653 0.00000 0.00001 -0.00001 0.00001 2.06654 R7 2.75880 0.00000 -0.00001 0.00001 0.00001 2.75880 R8 2.06054 0.00000 0.00000 0.00001 0.00000 2.06054 R9 2.05930 0.00000 -0.00001 0.00000 0.00000 2.05929 R10 2.06045 0.00000 0.00000 0.00001 0.00001 2.06046 R11 2.05933 0.00000 -0.00001 0.00001 0.00000 2.05933 R12 2.05922 0.00001 0.00001 0.00000 0.00001 2.05923 R13 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R14 2.05912 0.00000 0.00000 0.00000 0.00000 2.05912 R15 2.05931 0.00000 -0.00001 0.00001 0.00000 2.05931 R16 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R17 2.19132 0.00004 0.00000 0.00003 0.00003 2.19134 A1 1.88440 0.00000 0.00003 -0.00005 -0.00002 1.88438 A2 1.92213 -0.00001 -0.00002 0.00001 -0.00001 1.92211 A3 1.92128 0.00001 0.00003 0.00003 0.00006 1.92134 A4 1.91098 0.00001 -0.00001 0.00001 0.00000 1.91098 A5 1.91132 0.00000 -0.00001 0.00000 -0.00001 1.91131 A6 1.91349 0.00000 -0.00002 0.00000 -0.00002 1.91347 A7 1.88078 0.00000 0.00006 -0.00004 0.00002 1.88080 A8 1.88123 0.00000 0.00004 -0.00006 -0.00002 1.88122 A9 1.94972 0.00002 0.00002 0.00006 0.00007 1.94979 A10 1.89763 0.00000 -0.00009 0.00012 0.00003 1.89766 A11 1.92627 0.00000 0.00001 -0.00003 -0.00002 1.92625 A12 1.92653 -0.00001 -0.00004 -0.00005 -0.00009 1.92644 A13 1.90365 0.00000 -0.00002 0.00001 0.00000 1.90365 A14 1.89322 -0.00001 -0.00003 0.00000 -0.00003 1.89319 A15 1.90314 0.00000 -0.00002 0.00001 0.00000 1.90314 A16 1.91856 0.00000 0.00002 -0.00001 0.00002 1.91858 A17 1.92571 0.00000 0.00002 -0.00002 0.00000 1.92571 A18 1.91911 0.00000 0.00002 -0.00001 0.00002 1.91912 A19 1.88962 0.00001 -0.00001 0.00005 0.00004 1.88966 A20 1.90302 0.00000 -0.00002 -0.00001 -0.00003 1.90299 A21 1.90007 0.00000 -0.00001 0.00002 0.00001 1.90008 A22 1.92407 0.00000 0.00002 -0.00002 0.00000 1.92407 A23 1.92156 0.00000 0.00002 -0.00003 -0.00001 1.92155 A24 1.92488 0.00000 0.00000 -0.00001 -0.00001 1.92487 A25 1.90237 0.00000 0.00000 0.00000 -0.00001 1.90237 A26 1.88979 0.00001 -0.00001 0.00005 0.00003 1.88983 A27 1.89970 0.00000 -0.00001 0.00002 0.00000 1.89970 A28 1.92424 0.00000 0.00002 -0.00002 0.00000 1.92424 A29 1.92533 0.00000 0.00000 -0.00001 -0.00001 1.92531 A30 1.92176 0.00000 0.00001 -0.00003 -0.00002 1.92175 A31 3.12404 0.00000 0.00000 0.00003 0.00003 3.12407 A32 3.13174 0.00000 -0.00002 0.00005 0.00003 3.13177 D1 -1.02376 0.00000 -0.00045 -0.00025 -0.00070 -1.02446 D2 1.02143 0.00000 -0.00050 -0.00016 -0.00066 1.02077 D3 3.14074 -0.00001 -0.00051 -0.00022 -0.00073 3.14000 D4 -3.10947 0.00000 -0.00045 -0.00023 -0.00068 -3.11015 D5 -1.06428 0.00000 -0.00050 -0.00014 -0.00064 -1.06492 D6 1.05503 -0.00001 -0.00051 -0.00020 -0.00071 1.05432 D7 1.06186 0.00000 -0.00042 -0.00026 -0.00068 1.06118 D8 3.10705 0.00000 -0.00047 -0.00017 -0.00064 3.10640 D9 -1.05683 -0.00001 -0.00048 -0.00023 -0.00072 -1.05755 D10 1.04999 0.00001 0.00007 0.00012 0.00019 1.05019 D11 3.13941 0.00001 0.00008 0.00012 0.00020 3.13960 D12 -1.05401 0.00001 0.00007 0.00013 0.00020 -1.05381 D13 -3.14045 0.00000 0.00006 0.00010 0.00017 -3.14028 D14 -1.05103 0.00000 0.00006 0.00011 0.00017 -1.05086 D15 1.03874 0.00000 0.00006 0.00011 0.00017 1.03891 D16 -1.04192 0.00000 0.00002 0.00011 0.00013 -1.04178 D17 1.04749 0.00000 0.00002 0.00011 0.00014 1.04763 D18 3.13726 0.00000 0.00002 0.00012 0.00014 3.13740 D19 3.12349 0.00000 0.00001 0.00028 0.00029 3.12378 D20 -1.06611 0.00000 0.00002 0.00028 0.00030 -1.06582 D21 1.03464 0.00000 0.00000 0.00027 0.00028 1.03492 D22 1.05402 0.00000 -0.00001 0.00033 0.00032 1.05434 D23 -3.13559 0.00000 0.00000 0.00033 0.00033 -3.13526 D24 -1.03483 0.00000 -0.00002 0.00033 0.00031 -1.03452 D25 -1.04318 0.00000 0.00002 0.00033 0.00035 -1.04284 D26 1.05040 0.00001 0.00003 0.00033 0.00035 1.05075 D27 -3.13203 0.00000 0.00001 0.00032 0.00033 -3.13170 D28 1.06422 0.00000 0.00017 -0.00029 -0.00012 1.06411 D29 -3.12545 0.00000 0.00018 -0.00028 -0.00010 -3.12556 D30 -1.03647 0.00000 0.00018 -0.00028 -0.00010 -1.03657 D31 3.13339 0.00000 0.00023 -0.00033 -0.00011 3.13328 D32 -1.05629 0.00000 0.00024 -0.00033 -0.00009 -1.05638 D33 1.03269 0.00000 0.00024 -0.00033 -0.00009 1.03260 D34 -1.05280 0.00000 0.00020 -0.00032 -0.00013 -1.05293 D35 1.04071 0.00000 0.00021 -0.00032 -0.00011 1.04060 D36 3.12969 0.00000 0.00021 -0.00032 -0.00011 3.12958 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001944 0.001800 NO RMS Displacement 0.000415 0.001200 YES Predicted change in Energy=-1.812779D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.653114 -1.370403 -0.014089 2 6 0 -0.146278 -0.648247 1.231539 3 1 0 -0.506711 -1.197772 2.105589 4 1 0 0.946530 -0.686857 1.218609 5 6 0 -0.129103 -2.787800 0.023037 6 1 0 -0.499117 -3.280993 0.922372 7 1 0 -0.488066 -3.311922 -0.862375 8 1 0 0.960986 -2.764120 0.025117 9 6 0 -0.146281 -0.676963 -1.260776 10 1 0 -0.509775 -1.226251 -2.128940 11 1 0 -0.522903 0.345455 -1.276740 12 1 0 0.944082 -0.678047 -1.246297 13 6 0 -2.166791 -1.391067 -0.023267 14 1 0 -2.535425 -0.365839 -0.041487 15 1 0 -2.495917 -1.926126 -0.913731 16 1 0 -2.517497 -1.903561 0.873089 17 6 0 -0.605482 0.736791 1.277306 18 7 0 -0.981353 1.833674 1.293549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.526428 0.000000 3 H 2.131730 1.093551 0.000000 4 H 2.132051 1.093566 1.777547 0.000000 5 C 1.511616 2.457328 2.647225 2.645816 0.000000 6 H 2.133315 2.674216 2.395803 2.984492 1.090391 7 H 2.125165 3.405358 3.644008 3.644109 1.089731 8 H 2.132910 2.675520 2.989304 2.395757 1.090348 9 C 1.513924 2.492481 3.425429 2.709554 2.470649 10 H 2.124598 3.429145 4.234626 3.690237 2.685955 11 H 2.134340 2.724106 3.717790 3.074356 3.414936 12 H 2.132774 2.707295 3.689181 2.464923 2.685888 13 C 1.513846 2.491745 2.706522 3.425045 2.470866 14 H 2.133774 2.721832 3.068832 3.716840 3.414740 15 H 2.124643 3.428696 3.688324 4.234749 2.687346 16 H 2.132432 2.706839 2.461800 3.687714 2.684939 17 C 2.471890 1.459895 2.106738 2.106884 3.771323 18 N 3.476171 2.619375 3.174013 3.174181 4.868116 6 7 8 9 10 6 H 0.000000 7 H 1.785049 0.000000 8 H 1.790007 1.785352 0.000000 9 C 3.416373 2.686736 2.689941 0.000000 10 H 3.678666 2.440222 3.027894 1.089749 0.000000 11 H 4.241201 3.680940 3.683234 1.089696 1.787925 12 H 3.682564 3.022539 2.443048 1.090459 1.786976 13 C 2.692061 2.685499 3.416226 2.474638 2.684534 14 H 3.684250 3.680346 4.240410 2.700273 3.033319 15 H 3.032186 2.440192 3.678838 2.683587 2.431321 16 H 2.444096 3.018925 3.682317 3.417688 3.674490 17 C 4.034834 4.580841 4.034623 2.941331 3.932583 18 N 5.150742 5.600759 5.149884 3.677665 4.615079 11 12 13 14 15 11 H 0.000000 12 H 1.789002 0.000000 13 C 2.699828 3.417854 0.000000 14 H 2.466177 3.695403 1.089641 0.000000 15 H 3.030617 3.674492 1.089741 1.787978 0.000000 16 H 3.695706 4.239836 1.090459 1.789235 1.787092 17 C 2.585172 3.281995 2.942271 2.584509 3.932622 18 N 3.005222 4.057938 3.679433 3.005880 4.615418 16 17 18 16 H 0.000000 17 C 3.284913 0.000000 18 N 4.062444 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): 4.4767469 1.7565194 1.7396727 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 315.9081133461 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= 0.000341 -0.000079 -0.000301 Rot= 1.000000 0.000038 -0.000029 0.000049 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=85137826. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.393768180 A.U. after 6 cycles NFock= 6 Conv=0.86D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000003431 0.000004327 0.000006397 2 6 -0.000007493 -0.000002211 -0.000010167 3 1 0.000000032 0.000000697 0.000002485 4 1 -0.000000292 0.000004444 0.000002986 5 6 0.000005648 -0.000005688 0.000000985 6 1 0.000004123 0.000001426 0.000000787 7 1 0.000004141 0.000001880 0.000000485 8 1 0.000003048 0.000004038 0.000001175 9 6 -0.000001926 -0.000000341 -0.000001368 10 1 0.000002668 0.000000082 0.000000695 11 1 -0.000002978 0.000000850 -0.000000802 12 1 0.000000133 0.000003576 0.000000899 13 6 0.000001123 -0.000003479 -0.000002632 14 1 -0.000002217 -0.000002187 -0.000001876 15 1 0.000002086 -0.000004317 0.000000298 16 1 0.000000651 -0.000003248 -0.000000550 17 6 -0.000003461 -0.000002409 0.000001064 18 7 -0.000008718 0.000002559 -0.000000861 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010167 RMS 0.000003364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005890 RMS 0.000001227 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= -1.63D-08 DEPred=-1.81D-08 R= 8.98D-01 Trust test= 8.98D-01 RLast= 2.35D-03 DXMaxT set to 5.05D-01 ITU= 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00245 0.00246 0.00342 0.00527 0.04614 Eigenvalues --- 0.04929 0.05026 0.05062 0.05274 0.05472 Eigenvalues --- 0.05804 0.05811 0.05840 0.05871 0.05879 Eigenvalues --- 0.05914 0.05941 0.12612 0.14568 0.15001 Eigenvalues --- 0.15934 0.15987 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16016 0.16094 0.16210 0.16946 Eigenvalues --- 0.21568 0.26343 0.30855 0.31509 0.31540 Eigenvalues --- 0.34362 0.34765 0.34778 0.34781 0.34781 Eigenvalues --- 0.34782 0.34782 0.34784 0.34818 0.34849 Eigenvalues --- 0.34892 0.36800 1.34076 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-3.83841909D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.76212 0.15781 0.06480 0.00396 0.01131 Iteration 1 RMS(Cart)= 0.00007712 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 2.88453 -0.00001 -0.00004 0.00000 -0.00004 2.88449 R2 2.85654 0.00000 0.00002 0.00000 0.00002 2.85656 R3 2.86090 0.00000 0.00001 0.00000 0.00001 2.86091 R4 2.86075 0.00000 0.00001 0.00000 0.00001 2.86076 R5 2.06651 0.00000 0.00001 0.00000 0.00001 2.06652 R6 2.06654 0.00000 0.00001 0.00000 0.00001 2.06655 R7 2.75880 0.00000 0.00000 0.00000 0.00000 2.75880 R8 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 R9 2.05929 0.00000 0.00000 0.00000 0.00000 2.05929 R10 2.06046 0.00000 0.00000 0.00000 0.00000 2.06046 R11 2.05933 0.00000 0.00000 0.00000 0.00000 2.05932 R12 2.05923 0.00000 0.00000 0.00000 0.00000 2.05923 R13 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R14 2.05912 0.00000 0.00000 0.00000 0.00000 2.05913 R15 2.05931 0.00000 0.00000 0.00000 0.00000 2.05931 R16 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R17 2.19134 0.00000 0.00000 0.00001 0.00000 2.19135 A1 1.88438 0.00000 0.00001 0.00000 0.00001 1.88439 A2 1.92211 0.00000 0.00001 0.00000 0.00000 1.92212 A3 1.92134 0.00000 0.00000 0.00000 0.00000 1.92134 A4 1.91098 0.00000 -0.00001 0.00001 0.00000 1.91098 A5 1.91131 0.00000 -0.00001 0.00001 0.00000 1.91131 A6 1.91347 0.00000 -0.00001 -0.00001 -0.00001 1.91345 A7 1.88080 0.00000 0.00001 0.00001 0.00002 1.88082 A8 1.88122 0.00000 0.00001 0.00001 0.00002 1.88124 A9 1.94979 0.00000 0.00001 0.00000 0.00001 1.94980 A10 1.89766 0.00000 -0.00004 0.00002 -0.00003 1.89764 A11 1.92625 0.00000 0.00000 -0.00001 -0.00001 1.92624 A12 1.92644 0.00000 0.00001 -0.00002 -0.00001 1.92643 A13 1.90365 0.00000 -0.00001 0.00001 0.00000 1.90364 A14 1.89319 0.00000 0.00000 -0.00002 -0.00002 1.89317 A15 1.90314 0.00000 -0.00001 0.00001 0.00000 1.90313 A16 1.91858 0.00000 0.00001 0.00000 0.00001 1.91859 A17 1.92571 0.00000 0.00001 0.00000 0.00001 1.92572 A18 1.91912 0.00000 0.00001 0.00000 0.00001 1.91913 A19 1.88966 0.00000 -0.00001 0.00001 0.00000 1.88967 A20 1.90299 0.00000 0.00000 0.00000 0.00000 1.90299 A21 1.90008 0.00000 -0.00001 0.00001 0.00000 1.90008 A22 1.92407 0.00000 0.00001 -0.00001 0.00000 1.92408 A23 1.92155 0.00000 0.00001 -0.00001 0.00000 1.92155 A24 1.92487 0.00000 0.00000 -0.00001 0.00000 1.92486 A25 1.90237 0.00000 -0.00001 0.00000 0.00000 1.90236 A26 1.88983 0.00000 -0.00001 0.00001 0.00000 1.88983 A27 1.89970 0.00000 -0.00001 0.00001 0.00000 1.89970 A28 1.92424 0.00000 0.00001 0.00000 0.00000 1.92424 A29 1.92531 0.00000 0.00000 -0.00001 0.00000 1.92531 A30 1.92175 0.00000 0.00001 -0.00001 0.00000 1.92175 A31 3.12407 0.00000 0.00000 0.00000 0.00000 3.12407 A32 3.13177 0.00000 0.00000 -0.00001 -0.00001 3.13176 D1 -1.02446 0.00000 0.00009 0.00000 0.00009 -1.02437 D2 1.02077 0.00000 0.00005 0.00003 0.00008 1.02085 D3 3.14000 0.00000 0.00007 0.00001 0.00009 3.14009 D4 -3.11015 0.00000 0.00008 -0.00001 0.00008 -3.11007 D5 -1.06492 0.00000 0.00005 0.00002 0.00007 -1.06485 D6 1.05432 0.00000 0.00007 0.00001 0.00008 1.05439 D7 1.06118 0.00000 0.00009 0.00001 0.00009 1.06127 D8 3.10640 0.00000 0.00005 0.00004 0.00009 3.10649 D9 -1.05755 0.00000 0.00007 0.00002 0.00009 -1.05745 D10 1.05019 0.00000 -0.00003 -0.00002 -0.00005 1.05014 D11 3.13960 0.00000 -0.00003 -0.00002 -0.00005 3.13955 D12 -1.05381 0.00000 -0.00003 -0.00003 -0.00005 -1.05386 D13 -3.14028 0.00000 -0.00002 -0.00002 -0.00004 -3.14032 D14 -1.05086 0.00000 -0.00002 -0.00002 -0.00004 -1.05090 D15 1.03891 0.00000 -0.00002 -0.00003 -0.00004 1.03886 D16 -1.04178 0.00000 -0.00004 -0.00002 -0.00005 -1.04184 D17 1.04763 0.00000 -0.00003 -0.00002 -0.00006 1.04758 D18 3.13740 0.00000 -0.00003 -0.00003 -0.00006 3.13734 D19 3.12378 0.00000 -0.00007 -0.00001 -0.00008 3.12370 D20 -1.06582 0.00000 -0.00007 0.00000 -0.00008 -1.06589 D21 1.03492 0.00000 -0.00007 -0.00001 -0.00008 1.03483 D22 1.05434 0.00000 -0.00009 -0.00001 -0.00010 1.05424 D23 -3.13526 0.00000 -0.00009 0.00000 -0.00009 -3.13535 D24 -1.03452 0.00000 -0.00009 0.00000 -0.00010 -1.03462 D25 -1.04284 0.00000 -0.00007 -0.00002 -0.00009 -1.04292 D26 1.05075 0.00000 -0.00007 -0.00001 -0.00008 1.05067 D27 -3.13170 0.00000 -0.00007 -0.00002 -0.00009 -3.13179 D28 1.06411 0.00000 0.00007 0.00005 0.00012 1.06423 D29 -3.12556 0.00000 0.00007 0.00005 0.00012 -3.12543 D30 -1.03657 0.00000 0.00007 0.00005 0.00012 -1.03645 D31 3.13328 0.00000 0.00008 0.00005 0.00013 3.13341 D32 -1.05638 0.00000 0.00008 0.00005 0.00014 -1.05625 D33 1.03260 0.00000 0.00009 0.00005 0.00014 1.03273 D34 -1.05293 0.00000 0.00006 0.00006 0.00012 -1.05280 D35 1.04060 0.00000 0.00006 0.00006 0.00013 1.04072 D36 3.12958 0.00000 0.00007 0.00006 0.00013 3.12971 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000311 0.001800 YES RMS Displacement 0.000077 0.001200 YES Predicted change in Energy=-1.030754D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5264 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5116 -DE/DX = 0.0 ! ! R3 R(1,9) 1.5139 -DE/DX = 0.0 ! ! R4 R(1,13) 1.5138 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0936 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0936 -DE/DX = 0.0 ! ! R7 R(2,17) 1.4599 -DE/DX = 0.0 ! ! R8 R(5,6) 1.0904 -DE/DX = 0.0 ! ! R9 R(5,7) 1.0897 -DE/DX = 0.0 ! ! R10 R(5,8) 1.0903 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0897 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0897 -DE/DX = 0.0 ! ! R13 R(9,12) 1.0905 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0896 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0897 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0905 -DE/DX = 0.0 ! ! R17 R(17,18) 1.1596 -DE/DX = 0.0 ! ! A1 A(2,1,5) 107.9669 -DE/DX = 0.0 ! ! A2 A(2,1,9) 110.1289 -DE/DX = 0.0 ! ! A3 A(2,1,13) 110.0847 -DE/DX = 0.0 ! ! A4 A(5,1,9) 109.4913 -DE/DX = 0.0 ! ! A5 A(5,1,13) 109.5097 -DE/DX = 0.0 ! ! A6 A(9,1,13) 109.6336 -DE/DX = 0.0 ! ! A7 A(1,2,3) 107.7619 -DE/DX = 0.0 ! ! A8 A(1,2,4) 107.7857 -DE/DX = 0.0 ! ! A9 A(1,2,17) 111.7146 -DE/DX = 0.0 ! ! A10 A(3,2,4) 108.7281 -DE/DX = 0.0 ! ! A11 A(3,2,17) 110.3661 -DE/DX = 0.0 ! ! A12 A(4,2,17) 110.377 -DE/DX = 0.0 ! ! A13 A(1,5,6) 109.071 -DE/DX = 0.0 ! ! A14 A(1,5,7) 108.4719 -DE/DX = 0.0 ! ! A15 A(1,5,8) 109.0417 -DE/DX = 0.0 ! ! A16 A(6,5,7) 109.9265 -DE/DX = 0.0 ! ! A17 A(6,5,8) 110.3351 -DE/DX = 0.0 ! ! A18 A(7,5,8) 109.9575 -DE/DX = 0.0 ! ! A19 A(1,9,10) 108.2698 -DE/DX = 0.0 ! ! A20 A(1,9,11) 109.0333 -DE/DX = 0.0 ! ! A21 A(1,9,12) 108.8664 -DE/DX = 0.0 ! ! A22 A(10,9,11) 110.2413 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.0967 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.2867 -DE/DX = 0.0 ! ! A25 A(1,13,14) 108.9976 -DE/DX = 0.0 ! ! A26 A(1,13,15) 108.2791 -DE/DX = 0.0 ! ! A27 A(1,13,16) 108.845 -DE/DX = 0.0 ! ! A28 A(14,13,15) 110.2509 -DE/DX = 0.0 ! ! A29 A(14,13,16) 110.3124 -DE/DX = 0.0 ! ! A30 A(15,13,16) 110.1079 -DE/DX = 0.0 ! ! A31 L(2,17,18,11,-1) 178.9957 -DE/DX = 0.0 ! ! A32 L(2,17,18,11,-2) 179.4373 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -58.697 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) 58.4858 -DE/DX = 0.0 ! ! D3 D(5,1,2,17) 179.909 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) -178.1982 -DE/DX = 0.0 ! ! D5 D(9,1,2,4) -61.0154 -DE/DX = 0.0 ! ! D6 D(9,1,2,17) 60.4078 -DE/DX = 0.0 ! ! D7 D(13,1,2,3) 60.801 -DE/DX = 0.0 ! ! D8 D(13,1,2,4) 177.9838 -DE/DX = 0.0 ! ! D9 D(13,1,2,17) -60.593 -DE/DX = 0.0 ! ! D10 D(2,1,5,6) 60.1714 -DE/DX = 0.0 ! ! D11 D(2,1,5,7) 179.8861 -DE/DX = 0.0 ! ! D12 D(2,1,5,8) -60.3789 -DE/DX = 0.0 ! ! D13 D(9,1,5,6) -179.9247 -DE/DX = 0.0 ! ! D14 D(9,1,5,7) -60.2101 -DE/DX = 0.0 ! ! D15 D(9,1,5,8) 59.525 -DE/DX = 0.0 ! ! D16 D(13,1,5,6) -59.6897 -DE/DX = 0.0 ! ! D17 D(13,1,5,7) 60.0249 -DE/DX = 0.0 ! ! D18 D(13,1,5,8) 179.76 -DE/DX = 0.0 ! ! D19 D(2,1,9,10) 178.9794 -DE/DX = 0.0 ! ! D20 D(2,1,9,11) -61.0669 -DE/DX = 0.0 ! ! D21 D(2,1,9,12) 59.2963 -DE/DX = 0.0 ! ! D22 D(5,1,9,10) 60.4093 -DE/DX = 0.0 ! ! D23 D(5,1,9,11) -179.637 -DE/DX = 0.0 ! ! D24 D(5,1,9,12) -59.2739 -DE/DX = 0.0 ! ! D25 D(13,1,9,10) -59.7501 -DE/DX = 0.0 ! ! D26 D(13,1,9,11) 60.2036 -DE/DX = 0.0 ! ! D27 D(13,1,9,12) -179.4332 -DE/DX = 0.0 ! ! D28 D(2,1,13,14) 60.9689 -DE/DX = 0.0 ! ! D29 D(2,1,13,15) -179.0811 -DE/DX = 0.0 ! ! D30 D(2,1,13,16) -59.3913 -DE/DX = 0.0 ! ! D31 D(5,1,13,14) 179.5237 -DE/DX = 0.0 ! ! D32 D(5,1,13,15) -60.5263 -DE/DX = 0.0 ! ! D33 D(5,1,13,16) 59.1635 -DE/DX = 0.0 ! ! D34 D(9,1,13,14) -60.3283 -DE/DX = 0.0 ! ! D35 D(9,1,13,15) 59.6217 -DE/DX = 0.0 ! ! D36 D(9,1,13,16) 179.3115 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.653114 -1.370403 -0.014089 2 6 0 -0.146278 -0.648247 1.231539 3 1 0 -0.506711 -1.197772 2.105589 4 1 0 0.946530 -0.686857 1.218609 5 6 0 -0.129103 -2.787800 0.023037 6 1 0 -0.499117 -3.280993 0.922372 7 1 0 -0.488066 -3.311922 -0.862375 8 1 0 0.960986 -2.764120 0.025117 9 6 0 -0.146281 -0.676963 -1.260776 10 1 0 -0.509775 -1.226251 -2.128940 11 1 0 -0.522903 0.345455 -1.276740 12 1 0 0.944082 -0.678047 -1.246297 13 6 0 -2.166791 -1.391067 -0.023267 14 1 0 -2.535425 -0.365839 -0.041487 15 1 0 -2.495917 -1.926126 -0.913731 16 1 0 -2.517497 -1.903561 0.873089 17 6 0 -0.605482 0.736791 1.277306 18 7 0 -0.981353 1.833674 1.293549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.526428 0.000000 3 H 2.131730 1.093551 0.000000 4 H 2.132051 1.093566 1.777547 0.000000 5 C 1.511616 2.457328 2.647225 2.645816 0.000000 6 H 2.133315 2.674216 2.395803 2.984492 1.090391 7 H 2.125165 3.405358 3.644008 3.644109 1.089731 8 H 2.132910 2.675520 2.989304 2.395757 1.090348 9 C 1.513924 2.492481 3.425429 2.709554 2.470649 10 H 2.124598 3.429145 4.234626 3.690237 2.685955 11 H 2.134340 2.724106 3.717790 3.074356 3.414936 12 H 2.132774 2.707295 3.689181 2.464923 2.685888 13 C 1.513846 2.491745 2.706522 3.425045 2.470866 14 H 2.133774 2.721832 3.068832 3.716840 3.414740 15 H 2.124643 3.428696 3.688324 4.234749 2.687346 16 H 2.132432 2.706839 2.461800 3.687714 2.684939 17 C 2.471890 1.459895 2.106738 2.106884 3.771323 18 N 3.476171 2.619375 3.174013 3.174181 4.868116 6 7 8 9 10 6 H 0.000000 7 H 1.785049 0.000000 8 H 1.790007 1.785352 0.000000 9 C 3.416373 2.686736 2.689941 0.000000 10 H 3.678666 2.440222 3.027894 1.089749 0.000000 11 H 4.241201 3.680940 3.683234 1.089696 1.787925 12 H 3.682564 3.022539 2.443048 1.090459 1.786976 13 C 2.692061 2.685499 3.416226 2.474638 2.684534 14 H 3.684250 3.680346 4.240410 2.700273 3.033319 15 H 3.032186 2.440192 3.678838 2.683587 2.431321 16 H 2.444096 3.018925 3.682317 3.417688 3.674490 17 C 4.034834 4.580841 4.034623 2.941331 3.932583 18 N 5.150742 5.600759 5.149884 3.677665 4.615079 11 12 13 14 15 11 H 0.000000 12 H 1.789002 0.000000 13 C 2.699828 3.417854 0.000000 14 H 2.466177 3.695403 1.089641 0.000000 15 H 3.030617 3.674492 1.089741 1.787978 0.000000 16 H 3.695706 4.239836 1.090459 1.789235 1.787092 17 C 2.585172 3.281995 2.942271 2.584509 3.932622 18 N 3.005222 4.057938 3.679433 3.005880 4.615418 16 17 18 16 H 0.000000 17 C 3.284913 0.000000 18 N 4.062444 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): 4.4767469 1.7565194 1.7396727 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.66833 -14.51516 -10.47141 -10.42987 -10.42456 Alpha occ. eigenvalues -- -10.42455 -10.40308 -1.21469 -1.07877 -0.97240 Alpha occ. eigenvalues -- -0.94006 -0.93737 -0.83532 -0.74400 -0.72368 Alpha occ. eigenvalues -- -0.71780 -0.66920 -0.65224 -0.61723 -0.60854 Alpha occ. eigenvalues -- -0.60036 -0.59333 -0.59176 -0.59114 -0.52555 Alpha occ. eigenvalues -- -0.50893 -0.50048 Alpha virt. eigenvalues -- -0.18184 -0.14119 -0.12382 -0.08297 -0.07806 Alpha virt. eigenvalues -- -0.07108 -0.06117 -0.04150 -0.03695 -0.03556 Alpha virt. eigenvalues -- -0.02096 -0.02023 -0.01674 0.00413 0.01290 Alpha virt. eigenvalues -- 0.02380 0.03359 0.03896 0.17187 0.27898 Alpha virt. eigenvalues -- 0.27956 0.28842 0.29386 0.34991 0.36061 Alpha virt. eigenvalues -- 0.39365 0.41891 0.44262 0.47142 0.49041 Alpha virt. eigenvalues -- 0.51998 0.52644 0.54752 0.57852 0.58816 Alpha virt. eigenvalues -- 0.60940 0.61922 0.63650 0.64202 0.66895 Alpha virt. eigenvalues -- 0.68193 0.68245 0.69547 0.71481 0.72655 Alpha virt. eigenvalues -- 0.73280 0.74515 0.77624 0.77825 0.80148 Alpha virt. eigenvalues -- 0.81859 0.82383 0.99767 1.02745 1.09796 Alpha virt. eigenvalues -- 1.24666 1.25277 1.26098 1.26323 1.29062 Alpha virt. eigenvalues -- 1.30688 1.34488 1.37108 1.45173 1.52358 Alpha virt. eigenvalues -- 1.55024 1.60003 1.60937 1.61384 1.63382 Alpha virt. eigenvalues -- 1.65755 1.66713 1.68698 1.68961 1.76403 Alpha virt. eigenvalues -- 1.77184 1.81550 1.82005 1.82646 1.83825 Alpha virt. eigenvalues -- 1.86011 1.86806 1.89065 1.89088 1.90519 Alpha virt. eigenvalues -- 1.90876 1.92018 1.94650 1.97165 2.07530 Alpha virt. eigenvalues -- 2.10269 2.11240 2.16832 2.20418 2.21361 Alpha virt. eigenvalues -- 2.31449 2.38784 2.40794 2.43282 2.43649 Alpha virt. eigenvalues -- 2.45529 2.46548 2.47902 2.49427 2.53349 Alpha virt. eigenvalues -- 2.61613 2.65558 2.67037 2.67443 2.71163 Alpha virt. eigenvalues -- 2.71236 2.73167 2.76827 2.80022 2.94406 Alpha virt. eigenvalues -- 2.99815 3.03128 3.03357 3.14997 3.19416 Alpha virt. eigenvalues -- 3.20223 3.21970 3.22348 3.23271 3.29891 Alpha virt. eigenvalues -- 3.31085 3.90477 3.97322 4.09729 4.30697 Alpha virt. eigenvalues -- 4.32282 4.33552 4.54450 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.853286 0.221246 -0.031027 -0.031011 0.234960 -0.028738 2 C 0.221246 5.056415 0.386238 0.386241 -0.045862 -0.003086 3 H -0.031027 0.386238 0.471672 -0.020936 -0.002257 0.003455 4 H -0.031011 0.386241 -0.020936 0.471625 -0.002236 -0.000475 5 C 0.234960 -0.045862 -0.002257 -0.002236 4.926340 0.389346 6 H -0.028738 -0.003086 0.003455 -0.000475 0.389346 0.495976 7 H -0.028029 0.003613 -0.000019 -0.000017 0.391924 -0.022261 8 H -0.028763 -0.003110 -0.000467 0.003457 0.389377 -0.023086 9 C 0.229815 -0.042316 0.003577 -0.002911 -0.043509 0.003738 10 H -0.028160 0.003877 -0.000144 -0.000047 -0.002934 0.000032 11 H -0.027980 -0.006122 0.000102 -0.000253 0.003515 -0.000174 12 H -0.029736 -0.001286 0.000015 0.003106 -0.002735 0.000011 13 C 0.229777 -0.042379 -0.002920 0.003578 -0.043466 -0.002934 14 H -0.028024 -0.006134 -0.000260 0.000104 0.003518 0.000025 15 H -0.028159 0.003879 -0.000046 -0.000145 -0.002948 -0.000402 16 H -0.029764 -0.001318 0.003128 0.000015 -0.002720 0.003104 17 C -0.037550 0.258832 -0.029251 -0.029256 0.004183 0.000129 18 N -0.001096 -0.080156 -0.000374 -0.000375 -0.000043 0.000001 7 8 9 10 11 12 1 N -0.028029 -0.028763 0.229815 -0.028160 -0.027980 -0.029736 2 C 0.003613 -0.003110 -0.042316 0.003877 -0.006122 -0.001286 3 H -0.000019 -0.000467 0.003577 -0.000144 0.000102 0.000015 4 H -0.000017 0.003457 -0.002911 -0.000047 -0.000253 0.003106 5 C 0.391924 0.389377 -0.043509 -0.002934 0.003515 -0.002735 6 H -0.022261 -0.023086 0.003738 0.000032 -0.000174 0.000011 7 H 0.488224 -0.022228 -0.003019 0.002963 -0.000007 -0.000376 8 H -0.022228 0.495952 -0.002929 -0.000408 0.000026 0.003111 9 C -0.003019 -0.002929 4.953252 0.389935 0.387875 0.388596 10 H 0.002963 -0.000408 0.389935 0.490855 -0.020530 -0.022779 11 H -0.000007 0.000026 0.387875 -0.020530 0.469167 -0.021633 12 H -0.000376 0.003111 0.388596 -0.022779 -0.021633 0.497690 13 C -0.003003 0.003739 -0.044262 -0.003299 -0.002679 0.003663 14 H -0.000006 -0.000174 -0.002694 -0.000363 0.002666 0.000029 15 H 0.002966 0.000032 -0.003283 0.003281 -0.000366 0.000031 16 H -0.000382 0.000012 0.003665 0.000030 0.000029 -0.000188 17 C -0.000215 0.000123 -0.005707 0.000177 0.009678 -0.001209 18 N 0.000000 0.000001 -0.001586 0.000025 0.002229 -0.000020 13 14 15 16 17 18 1 N 0.229777 -0.028024 -0.028159 -0.029764 -0.037550 -0.001096 2 C -0.042379 -0.006134 0.003879 -0.001318 0.258832 -0.080156 3 H -0.002920 -0.000260 -0.000046 0.003128 -0.029251 -0.000374 4 H 0.003578 0.000104 -0.000145 0.000015 -0.029256 -0.000375 5 C -0.043466 0.003518 -0.002948 -0.002720 0.004183 -0.000043 6 H -0.002934 0.000025 -0.000402 0.003104 0.000129 0.000001 7 H -0.003003 -0.000006 0.002966 -0.000382 -0.000215 0.000000 8 H 0.003739 -0.000174 0.000032 0.000012 0.000123 0.000001 9 C -0.044262 -0.002694 -0.003283 0.003665 -0.005707 -0.001586 10 H -0.003299 -0.000363 0.003281 0.000030 0.000177 0.000025 11 H -0.002679 0.002666 -0.000366 0.000029 0.009678 0.002229 12 H 0.003663 0.000029 0.000031 -0.000188 -0.001209 -0.000020 13 C 4.953259 0.387888 0.389966 0.388597 -0.005750 -0.001584 14 H 0.387888 0.469216 -0.020520 -0.021625 0.009707 0.002228 15 H 0.389966 -0.020520 0.490761 -0.022770 0.000175 0.000025 16 H 0.388597 -0.021625 -0.022770 0.497756 -0.001197 -0.000019 17 C -0.005750 0.009707 0.000175 -0.001197 4.680656 0.792330 18 N -0.001584 0.002228 0.000025 -0.000019 0.792330 6.682896 Mulliken charges: 1 1 N -0.411048 2 C -0.088571 3 H 0.219514 4 H 0.219535 5 C -0.194453 6 H 0.185337 7 H 0.189872 8 H 0.185335 9 C -0.208237 10 H 0.187487 11 H 0.204457 12 H 0.183710 13 C -0.208191 14 H 0.204421 15 H 0.187524 16 H 0.183647 17 C 0.354145 18 N -0.394484 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.411048 2 C 0.350478 5 C 0.366092 9 C 0.367417 13 C 0.367400 17 C 0.354145 18 N -0.394484 Electronic spatial extent (au): = 1017.7204 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.3404 Y= -9.1614 Z= -0.2485 Tot= 9.4589 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.5355 YY= -29.4774 ZZ= -34.4683 XY= 6.7841 XZ= 1.3657 YZ= -2.8304 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0418 YY= 3.0164 ZZ= -1.9746 XY= 6.7841 XZ= 1.3657 YZ= -2.8304 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 71.2574 YYY= 40.4165 ZZZ= -35.3268 XYY= 23.7348 XXY= 15.7179 XXZ= -13.5263 XZZ= 26.2614 YZZ= 18.3012 YYZ= -17.2773 XYZ= 2.7159 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -275.8836 YYYY= -589.4304 ZZZZ= -271.2816 XXXY= -24.8622 XXXZ= 32.3829 YYYX= -19.1771 YYYZ= -64.3539 ZZZX= 31.0903 ZZZY= -58.1971 XXYY= -151.5906 XXZZ= -98.7694 YYZZ= -152.1750 XXYZ= -20.8842 YYXZ= 16.6609 ZZXY= -3.6574 N-N= 3.159081133461D+02 E-N=-1.330075092833D+03 KE= 3.033942893945D+02 1\1\GINC-CX1-29-9-3\FOpt\RB3LYP\6-31G(d,p)\C5H11N2(1+)\SCAN-USER-1\27- Jan-2014\0\\# opt b3lyp/6-31g(d,p) nosymm geom=connectivity\\N(CH3)3(C H2CN) Optimization\\1,1\N,-0.6531139613,-1.370402629,-0.0140894122\C,- 0.1462783159,-0.6482467952,1.2315391017\H,-0.5067106373,-1.1977720657, 2.1055890947\H,0.9465295556,-0.6868571715,1.2186092997\C,-0.1291027394 ,-2.7878004437,0.0230368425\H,-0.4991166258,-3.2809933503,0.9223716841 \H,-0.488065721,-3.3119222336,-0.862375235\H,0.9609860436,-2.764119641 1,0.0251174798\C,-0.1462805122,-0.6769629193,-1.2607761713\H,-0.509774 7142,-1.2262506259,-2.1289396863\H,-0.5229030815,0.34545506,-1.2767396 362\H,0.9440816085,-0.678046686,-1.2462971004\C,-2.1667906889,-1.39106 73944,-0.0232674612\H,-2.5354245516,-0.365838524,-0.0414872721\H,-2.49 59173578,-1.9261255208,-0.9137305026\H,-2.5174971364,-1.9035613522,0.8 730889764\C,-0.6054824114,0.7367914344,1.2773063835\N,-0.9813529032,1. 8336737085,1.2935494948\\Version=ES64L-G09RevD.01\HF=-306.3937682\RMSD =8.623e-09\RMSF=3.364e-06\Dipole=0.3789538,-2.1490465,-0.6172079\Quadr upole=-0.7745582,2.2425938,-1.4680356,5.0437829,1.0153317,-2.1043055\P G=C01 [X(C5H11N2)]\\@ THERE'S NOTHING WRONG WITH FOLLOWING A TRAIN OF THOUGHT... AS LONG AS IT ULTIMATELY PULLS INTO THE STATION. Job cpu time: 0 days 0 hours 9 minutes 33.2 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 27 17:34:43 2014.