Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/88856/Gau-32639.inp" -scrdir="/home/scan-user-1/run/88856/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 32640. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 2-Mar-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6622926.cx1b/rwf ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) nosymm geom=connectivity int=ultrafine sc f=conver=9 ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7/30=1/1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -2.89954 -0.11416 0. H -3.29466 0.93077 0.00203 H -3.29488 -0.63474 -0.90593 H -3.29494 -0.6383 0.90385 C -0.88392 0.60672 -1.24359 C -0.88378 0.60202 1.2462 C -0.884 -1.55157 -0.00271 H -1.25811 0.08955 -2.15955 H -1.25845 1.65845 -1.25026 H 0.23187 0.62876 -1.28121 H -1.2583 0.0818 2.16031 H 0.23203 0.62339 1.28398 H -1.2578 1.65391 1.25671 H 0.23182 -1.59515 -0.00336 H -1.25798 -2.08629 0.9032 H -1.25879 -2.08313 -0.91016 N -1.35954 -0.11416 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1171 estimate D2E/DX2 ! ! R2 R(1,3) 1.1171 estimate D2E/DX2 ! ! R3 R(1,4) 1.1171 estimate D2E/DX2 ! ! R4 R(1,17) 1.54 estimate D2E/DX2 ! ! R5 R(5,8) 1.1164 estimate D2E/DX2 ! ! R6 R(5,9) 1.1164 estimate D2E/DX2 ! ! R7 R(5,10) 1.1166 estimate D2E/DX2 ! ! R8 R(5,17) 1.5141 estimate D2E/DX2 ! ! R9 R(6,11) 1.1165 estimate D2E/DX2 ! ! R10 R(6,12) 1.1167 estimate D2E/DX2 ! ! R11 R(6,13) 1.1165 estimate D2E/DX2 ! ! R12 R(6,17) 1.514 estimate D2E/DX2 ! ! R13 R(7,14) 1.1167 estimate D2E/DX2 ! ! R14 R(7,15) 1.1164 estimate D2E/DX2 ! ! R15 R(7,16) 1.1165 estimate D2E/DX2 ! ! R16 R(7,17) 1.514 estimate D2E/DX2 ! ! A1 A(2,1,3) 108.191 estimate D2E/DX2 ! ! A2 A(2,1,4) 108.1922 estimate D2E/DX2 ! ! A3 A(2,1,17) 110.7128 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.193 estimate D2E/DX2 ! ! A5 A(3,1,17) 110.7248 estimate D2E/DX2 ! ! A6 A(4,1,17) 110.7282 estimate D2E/DX2 ! ! A7 A(8,5,9) 108.6055 estimate D2E/DX2 ! ! A8 A(8,5,10) 108.446 estimate D2E/DX2 ! ! A9 A(8,5,17) 110.3664 estimate D2E/DX2 ! ! A10 A(9,5,10) 108.4462 estimate D2E/DX2 ! ! A11 A(9,5,17) 110.3674 estimate D2E/DX2 ! ! A12 A(10,5,17) 110.5459 estimate D2E/DX2 ! ! A13 A(11,6,12) 108.4467 estimate D2E/DX2 ! ! A14 A(11,6,13) 108.5976 estimate D2E/DX2 ! ! A15 A(11,6,17) 110.3714 estimate D2E/DX2 ! ! A16 A(12,6,13) 108.4451 estimate D2E/DX2 ! ! A17 A(12,6,17) 110.5421 estimate D2E/DX2 ! ! A18 A(13,6,17) 110.3742 estimate D2E/DX2 ! ! A19 A(14,7,15) 108.4512 estimate D2E/DX2 ! ! A20 A(14,7,16) 108.4449 estimate D2E/DX2 ! ! A21 A(14,7,17) 110.542 estimate D2E/DX2 ! ! A22 A(15,7,16) 108.6049 estimate D2E/DX2 ! ! A23 A(15,7,17) 110.3677 estimate D2E/DX2 ! ! A24 A(16,7,17) 110.3667 estimate D2E/DX2 ! ! A25 A(1,17,5) 108.3085 estimate D2E/DX2 ! ! A26 A(1,17,6) 108.3146 estimate D2E/DX2 ! ! A27 A(1,17,7) 108.3057 estimate D2E/DX2 ! ! A28 A(5,17,6) 110.6182 estimate D2E/DX2 ! ! A29 A(5,17,7) 110.6028 estimate D2E/DX2 ! ! A30 A(6,17,7) 110.6013 estimate D2E/DX2 ! ! D1 D(2,1,17,5) -60.0115 estimate D2E/DX2 ! ! D2 D(2,1,17,6) 60.0036 estimate D2E/DX2 ! ! D3 D(2,1,17,7) 179.9969 estimate D2E/DX2 ! ! D4 D(3,1,17,5) 59.983 estimate D2E/DX2 ! ! D5 D(3,1,17,6) 179.9982 estimate D2E/DX2 ! ! D6 D(3,1,17,7) -60.0086 estimate D2E/DX2 ! ! D7 D(4,1,17,5) 179.9902 estimate D2E/DX2 ! ! D8 D(4,1,17,6) -59.9947 estimate D2E/DX2 ! ! D9 D(4,1,17,7) 59.9986 estimate D2E/DX2 ! ! D10 D(8,5,17,1) -60.0395 estimate D2E/DX2 ! ! D11 D(8,5,17,6) -178.603 estimate D2E/DX2 ! ! D12 D(8,5,17,7) 58.5042 estimate D2E/DX2 ! ! D13 D(9,5,17,1) 60.0161 estimate D2E/DX2 ! ! D14 D(9,5,17,6) -58.5474 estimate D2E/DX2 ! ! D15 D(9,5,17,7) 178.5598 estimate D2E/DX2 ! ! D16 D(10,5,17,1) 179.9887 estimate D2E/DX2 ! ! D17 D(10,5,17,6) 61.4253 estimate D2E/DX2 ! ! D18 D(10,5,17,7) -61.4675 estimate D2E/DX2 ! ! D19 D(11,6,17,1) 60.0107 estimate D2E/DX2 ! ! D20 D(11,6,17,5) 178.5705 estimate D2E/DX2 ! ! D21 D(11,6,17,7) -58.5358 estimate D2E/DX2 ! ! D22 D(12,6,17,1) 179.9842 estimate D2E/DX2 ! ! D23 D(12,6,17,5) -61.456 estimate D2E/DX2 ! ! D24 D(12,6,17,7) 61.4376 estimate D2E/DX2 ! ! D25 D(13,6,17,1) -60.0426 estimate D2E/DX2 ! ! D26 D(13,6,17,5) 58.5172 estimate D2E/DX2 ! ! D27 D(13,6,17,7) -178.5891 estimate D2E/DX2 ! ! D28 D(14,7,17,1) 179.9689 estimate D2E/DX2 ! ! D29 D(14,7,17,5) 61.4235 estimate D2E/DX2 ! ! D30 D(14,7,17,6) -61.4791 estimate D2E/DX2 ! ! D31 D(15,7,17,1) -60.0544 estimate D2E/DX2 ! ! D32 D(15,7,17,5) -178.5999 estimate D2E/DX2 ! ! D33 D(15,7,17,6) 58.4975 estimate D2E/DX2 ! ! D34 D(16,7,17,1) 60.0009 estimate D2E/DX2 ! ! D35 D(16,7,17,5) -58.5446 estimate D2E/DX2 ! ! D36 D(16,7,17,6) 178.5528 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 92 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.899543 -0.114155 0.000000 2 1 0 -3.294657 0.930774 0.002026 3 1 0 -3.294879 -0.634742 -0.905933 4 1 0 -3.294938 -0.638296 0.903848 5 6 0 -0.883923 0.606720 -1.243594 6 6 0 -0.883784 0.602017 1.246203 7 6 0 -0.884002 -1.551574 -0.002709 8 1 0 -1.258109 0.089547 -2.159550 9 1 0 -1.258450 1.658448 -1.250256 10 1 0 0.231871 0.628760 -1.281207 11 1 0 -1.258304 0.081803 2.160307 12 1 0 0.232033 0.623392 1.283977 13 1 0 -1.257799 1.653905 1.256713 14 1 0 0.231823 -1.595147 -0.003358 15 1 0 -1.257978 -2.086290 0.903203 16 1 0 -1.258795 -2.083127 -0.910156 17 7 0 -1.359543 -0.114155 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.117137 0.000000 3 H 1.117146 1.809759 0.000000 4 H 1.117140 1.809769 1.809785 0.000000 5 C 2.475664 2.732805 2.732755 3.460429 0.000000 6 C 2.475724 2.732831 3.460439 2.732992 2.489801 7 C 2.475598 3.460250 2.732897 2.732863 2.489584 8 H 2.720195 3.086682 2.498917 3.750046 1.116449 9 H 2.720009 2.498771 3.086149 3.749997 1.116444 10 H 3.463982 3.764877 3.765001 4.338004 1.116645 11 H 2.720109 3.086367 3.750054 2.499022 3.464426 12 H 3.464007 3.765026 4.337939 3.765087 2.763015 13 H 2.720421 2.499190 3.750285 3.086849 2.736406 14 H 3.463929 4.337784 3.764924 3.765187 2.762479 15 H 2.720262 3.750048 3.086897 2.499179 3.464240 16 H 2.719796 3.749721 2.498695 3.086102 2.736235 17 N 1.540000 2.199215 2.199375 2.199413 1.514068 6 7 8 9 10 6 C 0.000000 7 C 2.489525 0.000000 8 H 3.464376 2.735910 0.000000 9 H 2.736553 3.464221 1.813357 0.000000 10 H 2.762825 2.762894 1.811706 1.811704 0.000000 11 H 1.116456 2.736177 4.319865 3.757359 3.789961 12 H 1.116661 2.762530 3.789907 3.116924 2.565189 13 H 1.116452 3.464241 3.757402 2.506973 3.116260 14 H 2.762881 1.116676 3.115647 3.789663 2.564890 15 H 2.735812 1.116448 3.756957 4.319774 3.789828 16 H 3.464176 1.116457 2.506292 3.757000 3.116744 17 N 1.514025 1.514041 2.171507 2.171515 2.173939 11 12 13 14 15 11 H 0.000000 12 H 1.811733 0.000000 13 H 1.813281 1.811712 0.000000 14 H 3.116744 2.564985 3.789867 0.000000 15 H 2.506180 3.115686 3.756864 1.811790 0.000000 16 H 3.756949 3.789727 4.319807 1.811725 1.813362 17 N 2.171538 2.173865 2.171570 2.173890 2.171499 16 17 16 H 0.000000 17 N 2.171493 0.000000 Symmetry turned off by external request. Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5131571 4.5125977 4.4817580 Standard basis: 6-31G(d,p) (6D, 7F) 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 210.0464144220 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 135 RedAO= T EigKep= 6.38D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=43473599. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.173786346 A.U. after 12 cycles NFock= 12 Conv=0.83D-09 -V/T= 2.0126 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.65410 -10.42142 -10.42019 -10.42019 -10.42018 Alpha occ. eigenvalues -- -1.18839 -0.91719 -0.91717 -0.91188 -0.80279 Alpha occ. eigenvalues -- -0.69264 -0.69263 -0.69256 -0.61146 -0.61145 Alpha occ. eigenvalues -- -0.57677 -0.57674 -0.57141 -0.57047 -0.57046 Alpha occ. eigenvalues -- -0.56913 Alpha virt. eigenvalues -- -0.13118 -0.07996 -0.07433 -0.07124 -0.07123 Alpha virt. eigenvalues -- -0.03384 -0.03179 -0.03179 -0.02425 -0.02424 Alpha virt. eigenvalues -- -0.00798 -0.00327 -0.00326 0.02873 0.02892 Alpha virt. eigenvalues -- 0.02893 0.28837 0.29073 0.29075 0.30695 Alpha virt. eigenvalues -- 0.30695 0.36525 0.45757 0.45832 0.45835 Alpha virt. eigenvalues -- 0.53641 0.53783 0.53783 0.62538 0.62921 Alpha virt. eigenvalues -- 0.62922 0.65684 0.67395 0.67993 0.67995 Alpha virt. eigenvalues -- 0.72414 0.72602 0.72603 0.73219 0.73373 Alpha virt. eigenvalues -- 0.73377 0.75913 0.75914 0.76002 1.04456 Alpha virt. eigenvalues -- 1.04456 1.24205 1.24216 1.25568 1.29884 Alpha virt. eigenvalues -- 1.29900 1.29904 1.55550 1.59575 1.60618 Alpha virt. eigenvalues -- 1.60621 1.61205 1.61208 1.65743 1.66667 Alpha virt. eigenvalues -- 1.66670 1.81912 1.82005 1.82007 1.83563 Alpha virt. eigenvalues -- 1.83835 1.84605 1.84610 1.89229 1.89232 Alpha virt. eigenvalues -- 1.89471 1.90139 1.91195 1.91200 2.09740 Alpha virt. eigenvalues -- 2.09742 2.10342 2.18065 2.18191 2.18193 Alpha virt. eigenvalues -- 2.34735 2.34739 2.42138 2.42142 2.42629 Alpha virt. eigenvalues -- 2.46935 2.47174 2.47181 2.47742 2.61821 Alpha virt. eigenvalues -- 2.61822 2.61887 2.65328 2.65331 2.69570 Alpha virt. eigenvalues -- 2.70474 2.70478 2.87810 2.96263 2.96439 Alpha virt. eigenvalues -- 2.96443 3.17263 3.17264 3.17324 3.18438 Alpha virt. eigenvalues -- 3.18474 3.18476 3.29160 3.29164 3.95129 Alpha virt. eigenvalues -- 4.29361 4.32135 4.32442 4.32446 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.959672 0.383839 0.383841 0.383841 -0.045566 -0.045560 2 H 0.383839 0.502072 -0.023477 -0.023475 -0.002497 -0.002493 3 H 0.383841 -0.023477 0.502047 -0.023476 -0.002493 0.003296 4 H 0.383841 -0.023475 -0.023476 0.502037 0.003296 -0.002494 5 C -0.045566 -0.002497 -0.002493 0.003296 4.945468 -0.043554 6 C -0.045560 -0.002493 0.003296 -0.002494 -0.043554 4.945472 7 C -0.045572 0.003298 -0.002498 -0.002493 -0.043580 -0.043586 8 H -0.002937 -0.000289 0.002654 0.000024 0.385204 0.003378 9 H -0.002936 0.002656 -0.000290 0.000024 0.385201 -0.002603 10 H 0.003494 0.000006 0.000006 -0.000147 0.384661 -0.002381 11 H -0.002936 -0.000290 0.000024 0.002654 0.003378 0.385203 12 H 0.003495 0.000006 -0.000147 0.000006 -0.002384 0.384661 13 H -0.002935 0.002654 0.000024 -0.000289 -0.002602 0.385198 14 H 0.003495 -0.000148 0.000006 0.000006 -0.002383 -0.002384 15 H -0.002936 0.000024 -0.000289 0.002653 0.003380 -0.002605 16 H -0.002938 0.000024 0.002655 -0.000290 -0.002607 0.003380 17 N 0.239725 -0.025807 -0.025795 -0.025793 0.238620 0.238624 7 8 9 10 11 12 1 C -0.045572 -0.002937 -0.002936 0.003494 -0.002936 0.003495 2 H 0.003298 -0.000289 0.002656 0.000006 -0.000290 0.000006 3 H -0.002498 0.002654 -0.000290 0.000006 0.000024 -0.000147 4 H -0.002493 0.000024 0.000024 -0.000147 0.002654 0.000006 5 C -0.043580 0.385204 0.385201 0.384661 0.003378 -0.002384 6 C -0.043586 0.003378 -0.002603 -0.002381 0.385203 0.384661 7 C 4.945506 -0.002605 0.003380 -0.002385 -0.002609 -0.002383 8 H -0.002605 0.502622 -0.023311 -0.023296 -0.000150 -0.000009 9 H 0.003380 -0.023311 0.502621 -0.023294 0.000010 -0.000291 10 H -0.002385 -0.023296 -0.023294 0.502304 -0.000009 0.002644 11 H -0.002609 -0.000150 0.000010 -0.000009 0.502623 -0.023294 12 H -0.002383 -0.000009 -0.000291 0.002644 -0.023294 0.502315 13 H 0.003380 0.000010 0.002761 -0.000292 -0.023318 -0.023294 14 H 0.384659 -0.000292 -0.000009 0.002645 -0.000291 0.002644 15 H 0.385205 0.000010 -0.000150 -0.000009 0.002765 -0.000292 16 H 0.385202 0.002764 0.000010 -0.000291 0.000010 -0.000009 17 N 0.238613 -0.026872 -0.026874 -0.027261 -0.026869 -0.027268 13 14 15 16 17 1 C -0.002935 0.003495 -0.002936 -0.002938 0.239725 2 H 0.002654 -0.000148 0.000024 0.000024 -0.025807 3 H 0.000024 0.000006 -0.000289 0.002655 -0.025795 4 H -0.000289 0.000006 0.002653 -0.000290 -0.025793 5 C -0.002602 -0.002383 0.003380 -0.002607 0.238620 6 C 0.385198 -0.002384 -0.002605 0.003380 0.238624 7 C 0.003380 0.384659 0.385205 0.385202 0.238613 8 H 0.000010 -0.000292 0.000010 0.002764 -0.026872 9 H 0.002761 -0.000009 -0.000150 0.000010 -0.026874 10 H -0.000292 0.002645 -0.000009 -0.000291 -0.027261 11 H -0.023318 -0.000291 0.002765 0.000010 -0.026869 12 H -0.023294 0.002644 -0.000292 -0.000009 -0.027268 13 H 0.502624 -0.000009 0.000010 -0.000150 -0.026870 14 H -0.000009 0.502325 -0.023291 -0.023297 -0.027269 15 H 0.000010 -0.023291 0.502626 -0.023312 -0.026876 16 H -0.000150 -0.023297 -0.023312 0.502646 -0.026875 17 N -0.026870 -0.027269 -0.026876 -0.026875 6.754213 Mulliken charges: 1 1 C -0.207088 2 H 0.183897 3 H 0.183912 4 H 0.183918 5 C -0.201542 6 C -0.201552 7 C -0.201531 8 H 0.183096 9 H 0.183095 10 H 0.183607 11 H 0.183098 12 H 0.183601 13 H 0.183097 14 H 0.183594 15 H 0.183087 16 H 0.183077 17 N -0.389366 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.344639 5 C 0.348256 6 C 0.348244 7 C 0.348227 17 N -0.389366 Electronic spatial extent (au): = 748.3951 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.6999 Y= -0.5486 Z= -0.0002 Tot= 6.7223 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.3217 YY= -25.5790 ZZ= -25.6390 XY= 0.7658 XZ= 0.0001 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.1916 YY= -3.0657 ZZ= -3.1258 XY= 0.7658 XZ= 0.0001 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 91.7502 YYY= 7.5554 ZZZ= 0.0100 XYY= 36.2628 XXY= 1.8628 XXZ= -0.0002 XZZ= 36.3478 YZZ= 4.1562 YYZ= -0.0065 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -436.9097 YYYY= -177.3962 ZZZZ= -175.9773 XXXY= -10.4748 XXXZ= -0.0050 YYYX= -15.8866 YYYZ= 0.0037 ZZZX= 0.0116 ZZZY= -0.0004 XXYY= -113.4054 XXZZ= -113.1929 YYZZ= -59.2682 XXYZ= 0.0008 YYXZ= -0.0197 ZZXY= -0.7140 N-N= 2.100464144220D+02 E-N=-9.052984774643D+02 KE= 2.114991026759D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.016338138 0.000039145 -0.000002936 2 1 0.010969708 -0.013574521 -0.000024210 3 1 0.010992280 0.006758396 0.011766797 4 1 0.010995320 0.006802886 -0.011734919 5 6 0.008926877 0.009223022 -0.015878377 6 6 0.008942648 0.009179439 0.015935441 7 6 0.008943313 -0.018383813 -0.000049568 8 1 0.003603272 0.004827531 0.015597913 9 1 0.003607609 -0.015925408 0.003567565 10 1 -0.015731549 -0.002398455 0.004129528 11 1 0.003610925 0.004871164 -0.015587995 12 1 -0.015741337 -0.002372948 -0.004133867 13 1 0.003599324 -0.015917187 -0.003638824 14 1 -0.015751827 0.004766473 0.000024107 15 1 0.003607995 0.011094922 -0.011979683 16 1 0.003617360 0.011054643 0.012019133 17 7 -0.017853780 -0.000045288 -0.000010106 ------------------------------------------------------------------- Cartesian Forces: Max 0.018383813 RMS 0.010138655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016619171 RMS 0.007125575 Search for a local minimum. Step number 1 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.04327 Eigenvalues --- 0.04948 0.04951 0.05483 0.05484 0.05532 Eigenvalues --- 0.05532 0.05532 0.05544 0.05544 0.05544 Eigenvalues --- 0.14375 0.14376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.28519 Eigenvalues --- 0.30945 0.30948 0.30949 0.31855 0.31856 Eigenvalues --- 0.31856 0.31903 0.31905 0.31906 0.31926 Eigenvalues --- 0.31926 0.31926 0.31927 0.31927 0.31927 RFO step: Lambda=-1.43019152D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04112749 RMS(Int)= 0.00049168 Iteration 2 RMS(Cart)= 0.00041425 RMS(Int)= 0.00020945 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00020945 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11108 -0.01658 0.00000 -0.04980 -0.04980 2.06128 R2 2.11110 -0.01658 0.00000 -0.04982 -0.04982 2.06128 R3 2.11109 -0.01658 0.00000 -0.04980 -0.04980 2.06128 R4 2.91018 -0.01662 0.00000 -0.05549 -0.05549 2.85469 R5 2.10978 -0.01624 0.00000 -0.04869 -0.04869 2.06109 R6 2.10977 -0.01623 0.00000 -0.04867 -0.04867 2.06111 R7 2.11015 -0.01591 0.00000 -0.04771 -0.04771 2.06244 R8 2.86117 -0.00800 0.00000 -0.02471 -0.02471 2.83647 R9 2.10980 -0.01624 0.00000 -0.04870 -0.04870 2.06110 R10 2.11018 -0.01591 0.00000 -0.04774 -0.04774 2.06244 R11 2.10979 -0.01624 0.00000 -0.04868 -0.04868 2.06111 R12 2.86109 -0.00799 0.00000 -0.02467 -0.02467 2.83642 R13 2.11021 -0.01593 0.00000 -0.04778 -0.04778 2.06243 R14 2.10978 -0.01624 0.00000 -0.04869 -0.04869 2.06109 R15 2.10980 -0.01625 0.00000 -0.04871 -0.04871 2.06109 R16 2.86112 -0.00797 0.00000 -0.02461 -0.02461 2.83651 A1 1.88829 0.00577 0.00000 0.03312 0.03260 1.92089 A2 1.88831 0.00577 0.00000 0.03311 0.03258 1.92089 A3 1.93230 -0.00550 0.00000 -0.03152 -0.03203 1.90027 A4 1.88832 0.00578 0.00000 0.03311 0.03258 1.92090 A5 1.93251 -0.00553 0.00000 -0.03175 -0.03227 1.90025 A6 1.93257 -0.00554 0.00000 -0.03180 -0.03232 1.90025 A7 1.89552 0.00418 0.00000 0.02420 0.02393 1.91945 A8 1.89274 0.00430 0.00000 0.02453 0.02423 1.91697 A9 1.92626 -0.00401 0.00000 -0.02292 -0.02320 1.90305 A10 1.89274 0.00430 0.00000 0.02454 0.02423 1.91697 A11 1.92627 -0.00401 0.00000 -0.02292 -0.02321 1.90307 A12 1.92939 -0.00433 0.00000 -0.02498 -0.02528 1.90411 A13 1.89275 0.00430 0.00000 0.02452 0.02422 1.91697 A14 1.89538 0.00419 0.00000 0.02429 0.02402 1.91941 A15 1.92635 -0.00402 0.00000 -0.02299 -0.02327 1.90308 A16 1.89272 0.00430 0.00000 0.02454 0.02424 1.91696 A17 1.92932 -0.00432 0.00000 -0.02489 -0.02519 1.90413 A18 1.92639 -0.00402 0.00000 -0.02302 -0.02330 1.90309 A19 1.89283 0.00429 0.00000 0.02445 0.02415 1.91698 A20 1.89272 0.00429 0.00000 0.02453 0.02422 1.91694 A21 1.92932 -0.00432 0.00000 -0.02491 -0.02521 1.90412 A22 1.89551 0.00417 0.00000 0.02420 0.02393 1.91944 A23 1.92628 -0.00400 0.00000 -0.02292 -0.02321 1.90307 A24 1.92626 -0.00400 0.00000 -0.02290 -0.02318 1.90308 A25 1.89034 0.00080 0.00000 0.01376 0.01388 1.90422 A26 1.89045 0.00079 0.00000 0.01368 0.01380 1.90425 A27 1.89029 0.00079 0.00000 0.01381 0.01392 1.90422 A28 1.93065 -0.00077 0.00000 -0.01331 -0.01363 1.91702 A29 1.93038 -0.00075 0.00000 -0.01307 -0.01340 1.91699 A30 1.93036 -0.00075 0.00000 -0.01305 -0.01338 1.91698 D1 -1.04740 0.00001 0.00000 0.00008 0.00008 -1.04731 D2 1.04726 -0.00001 0.00000 -0.00014 -0.00014 1.04712 D3 3.14154 0.00000 0.00000 -0.00004 -0.00004 3.14150 D4 1.04690 0.00001 0.00000 0.00017 0.00017 1.04707 D5 3.14156 0.00000 0.00000 -0.00005 -0.00005 3.14151 D6 -1.04735 0.00001 0.00000 0.00005 0.00005 -1.04730 D7 3.14142 0.00001 0.00000 0.00005 0.00005 3.14147 D8 -1.04710 -0.00001 0.00000 -0.00018 -0.00018 -1.04728 D9 1.04717 0.00000 0.00000 -0.00007 -0.00007 1.04710 D10 -1.04789 -0.00003 0.00000 -0.00036 -0.00035 -1.04823 D11 -3.11721 -0.00102 0.00000 -0.01763 -0.01756 -3.13477 D12 1.02109 0.00098 0.00000 0.01721 0.01716 1.03825 D13 1.04748 0.00002 0.00000 0.00029 0.00028 1.04775 D14 -1.02184 -0.00098 0.00000 -0.01699 -0.01694 -1.03879 D15 3.11646 0.00103 0.00000 0.01785 0.01778 3.13423 D16 3.14140 0.00000 0.00000 -0.00004 -0.00004 3.14136 D17 1.07207 -0.00100 0.00000 -0.01731 -0.01725 1.05482 D18 -1.07281 0.00100 0.00000 0.01753 0.01747 -1.05534 D19 1.04738 0.00002 0.00000 0.00038 0.00037 1.04776 D20 3.11664 0.00102 0.00000 0.01770 0.01764 3.13428 D21 -1.02164 -0.00098 0.00000 -0.01714 -0.01709 -1.03874 D22 3.14132 0.00000 0.00000 0.00006 0.00006 3.14138 D23 -1.07261 0.00100 0.00000 0.01738 0.01732 -1.05529 D24 1.07229 -0.00100 0.00000 -0.01747 -0.01741 1.05488 D25 -1.04794 -0.00002 0.00000 -0.00026 -0.00025 -1.04820 D26 1.02132 0.00098 0.00000 0.01706 0.01701 1.03833 D27 -3.11697 -0.00103 0.00000 -0.01779 -0.01772 -3.13469 D28 3.14105 0.00001 0.00000 0.00013 0.00013 3.14118 D29 1.07204 -0.00101 0.00000 -0.01740 -0.01734 1.05470 D30 -1.07301 0.00101 0.00000 0.01758 0.01752 -1.05549 D31 -1.04815 -0.00002 0.00000 -0.00025 -0.00024 -1.04839 D32 -3.11716 -0.00103 0.00000 -0.01778 -0.01771 -3.13487 D33 1.02097 0.00098 0.00000 0.01720 0.01715 1.03813 D34 1.04721 0.00003 0.00000 0.00040 0.00039 1.04760 D35 -1.02180 -0.00099 0.00000 -0.01713 -0.01708 -1.03888 D36 3.11633 0.00103 0.00000 0.01785 0.01778 3.13412 Item Value Threshold Converged? Maximum Force 0.016619 0.000015 NO RMS Force 0.007126 0.000010 NO Maximum Displacement 0.118257 0.000060 NO RMS Displacement 0.041201 0.000040 NO Predicted change in Energy=-7.551351D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.892806 -0.114119 0.000028 2 1 0 -3.245655 0.918016 0.002076 3 1 0 -3.245764 -0.628386 -0.894824 4 1 0 -3.245712 -0.631920 0.892861 5 6 0 -0.890920 0.597190 -1.227029 6 6 0 -0.890805 0.592567 1.229582 7 6 0 -0.891020 -1.532604 -0.002700 8 1 0 -1.260804 0.077409 -2.111679 9 1 0 -1.261071 1.623087 -1.215632 10 1 0 0.200476 0.597268 -1.226847 11 1 0 -1.261007 0.069775 2.112325 12 1 0 0.200592 0.592235 1.229545 13 1 0 -1.260558 1.618645 1.221859 14 1 0 0.200374 -1.532568 -0.003159 15 1 0 -1.260705 -2.038807 0.889866 16 1 0 -1.261420 -2.035690 -0.896735 17 7 0 -1.382171 -0.114221 -0.000021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090784 0.000000 3 H 1.090784 1.787677 0.000000 4 H 1.090785 1.787680 1.787689 0.000000 5 C 2.453401 2.675520 2.675386 3.398484 0.000000 6 C 2.453409 2.675445 3.398479 2.675507 2.456615 7 C 2.453417 3.398510 2.675503 2.675414 2.456625 8 H 2.675709 3.018975 2.432889 3.670186 1.090684 9 H 2.675495 2.432800 3.018453 3.670096 1.090691 10 H 3.402894 3.672731 3.672743 4.228508 1.091397 11 H 2.675515 3.018524 3.670100 2.432801 3.400944 12 H 3.402904 3.672796 4.228502 3.672727 2.688156 13 H 2.675738 2.432974 3.670224 3.018960 2.679003 14 H 3.402906 4.228534 3.672666 3.672809 2.687871 15 H 2.675815 3.670286 3.019083 2.433021 3.400951 16 H 2.675452 3.670072 2.432721 3.018384 2.679258 17 N 1.510635 2.130280 2.130263 2.130267 1.500994 6 7 8 9 10 6 C 0.000000 7 C 2.456598 0.000000 8 H 3.400928 2.678932 0.000000 9 H 2.679205 3.400960 1.786623 0.000000 10 H 2.687929 2.688169 1.785643 1.785652 0.000000 11 H 1.090686 2.679150 4.224011 3.672611 3.682968 12 H 1.091397 2.687934 3.683002 3.029522 2.456398 13 H 1.090694 3.400953 3.672586 2.437496 3.028861 14 H 2.688219 1.091393 3.028684 3.682943 2.456342 15 H 2.678873 1.090680 3.672553 4.224049 3.682990 16 H 3.400929 1.090683 2.437474 3.672649 3.029618 17 N 1.500970 1.501016 2.123806 2.123821 2.125110 11 12 13 14 15 11 H 0.000000 12 H 1.785647 0.000000 13 H 1.786596 1.785648 0.000000 14 H 3.029589 2.456491 3.683088 0.000000 15 H 2.437319 3.028721 3.672489 1.785643 0.000000 16 H 3.672523 3.683007 4.224052 1.785623 1.786604 17 N 2.123803 2.125100 2.123819 2.125127 2.123837 16 17 16 H 0.000000 17 N 2.123846 0.000000 Symmetry turned off by external request. Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6500106 4.6499723 4.6404237 Standard basis: 6-31G(d,p) (6D, 7F) 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.6364268389 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 135 RedAO= T EigKep= 5.94D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.009107 -0.000025 -0.000017 Rot= 1.000000 0.000000 -0.000001 0.000003 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=43473599. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.181140610 A.U. after 12 cycles NFock= 12 Conv=0.19D-09 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001218857 0.000002655 0.000001819 2 1 0.000110553 -0.000461680 -0.000000297 3 1 0.000103559 0.000228015 0.000396582 4 1 0.000103485 0.000229445 -0.000395565 5 6 0.002892840 0.002030715 -0.003499354 6 6 0.002892815 0.002027714 0.003518252 7 6 0.002889415 -0.004044327 -0.000012016 8 1 0.000017274 0.000164294 0.000291560 9 1 0.000018115 -0.000336667 0.000006116 10 1 -0.000611814 -0.000091858 0.000156233 11 1 0.000019843 0.000162164 -0.000292955 12 1 -0.000612239 -0.000090700 -0.000157583 13 1 0.000017910 -0.000337934 -0.000009950 14 1 -0.000608882 0.000184637 0.000004230 15 1 0.000015590 0.000175915 -0.000287195 16 1 0.000016624 0.000176813 0.000288291 17 7 -0.006046230 -0.000019201 -0.000008168 ------------------------------------------------------------------- Cartesian Forces: Max 0.006046230 RMS 0.001501051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004093225 RMS 0.000827394 Search for a local minimum. Step number 2 out of a maximum of 92 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= -7.35D-03 DEPred=-7.55D-03 R= 9.74D-01 TightC=F SS= 1.41D+00 RLast= 2.38D-01 DXNew= 5.0454D-01 7.1408D-01 Trust test= 9.74D-01 RLast= 2.38D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.04563 Eigenvalues --- 0.04801 0.04801 0.05792 0.05792 0.05792 Eigenvalues --- 0.05792 0.05792 0.05792 0.05825 0.05825 Eigenvalues --- 0.14383 0.14384 0.15979 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16232 0.28519 Eigenvalues --- 0.29414 0.30946 0.30949 0.31855 0.31856 Eigenvalues --- 0.31872 0.31904 0.31906 0.31909 0.31926 Eigenvalues --- 0.31926 0.31926 0.31927 0.31927 0.35214 RFO step: Lambda=-2.30905123D-04 EMin= 2.29999997D-03 Quartic linear search produced a step of 0.00428. Iteration 1 RMS(Cart)= 0.00620916 RMS(Int)= 0.00004081 Iteration 2 RMS(Cart)= 0.00005029 RMS(Int)= 0.00001478 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001478 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06128 -0.00047 -0.00021 -0.00196 -0.00217 2.05911 R2 2.06128 -0.00047 -0.00021 -0.00194 -0.00215 2.05913 R3 2.06128 -0.00047 -0.00021 -0.00194 -0.00215 2.05913 R4 2.85469 0.00090 -0.00024 0.00265 0.00241 2.85710 R5 2.06109 -0.00032 -0.00021 -0.00147 -0.00168 2.05942 R6 2.06111 -0.00032 -0.00021 -0.00147 -0.00168 2.05942 R7 2.06244 -0.00061 -0.00020 -0.00237 -0.00258 2.05986 R8 2.83647 0.00408 -0.00011 0.01301 0.01291 2.84937 R9 2.06110 -0.00032 -0.00021 -0.00147 -0.00168 2.05942 R10 2.06244 -0.00061 -0.00020 -0.00238 -0.00258 2.05986 R11 2.06111 -0.00032 -0.00021 -0.00148 -0.00169 2.05943 R12 2.83642 0.00409 -0.00011 0.01304 0.01293 2.84935 R13 2.06243 -0.00061 -0.00020 -0.00237 -0.00257 2.05986 R14 2.06109 -0.00032 -0.00021 -0.00147 -0.00168 2.05941 R15 2.06109 -0.00032 -0.00021 -0.00148 -0.00169 2.05941 R16 2.83651 0.00407 -0.00011 0.01297 0.01286 2.84937 A1 1.92089 -0.00005 0.00014 -0.00002 0.00012 1.92100 A2 1.92089 -0.00005 0.00014 -0.00003 0.00011 1.92100 A3 1.90027 0.00004 -0.00014 -0.00002 -0.00016 1.90011 A4 1.92090 -0.00005 0.00014 -0.00002 0.00011 1.92102 A5 1.90025 0.00005 -0.00014 0.00005 -0.00009 1.90015 A6 1.90025 0.00005 -0.00014 0.00004 -0.00010 1.90016 A7 1.91945 0.00001 0.00010 0.00005 0.00015 1.91961 A8 1.91697 0.00014 0.00010 0.00124 0.00134 1.91831 A9 1.90305 -0.00003 -0.00010 -0.00048 -0.00058 1.90248 A10 1.91697 0.00015 0.00010 0.00124 0.00134 1.91831 A11 1.90307 -0.00004 -0.00010 -0.00052 -0.00062 1.90245 A12 1.90411 -0.00023 -0.00011 -0.00157 -0.00168 1.90244 A13 1.91697 0.00014 0.00010 0.00123 0.00133 1.91831 A14 1.91941 0.00001 0.00010 0.00009 0.00019 1.91959 A15 1.90308 -0.00004 -0.00010 -0.00049 -0.00059 1.90249 A16 1.91696 0.00015 0.00010 0.00124 0.00134 1.91830 A17 1.90413 -0.00023 -0.00011 -0.00158 -0.00169 1.90244 A18 1.90309 -0.00004 -0.00010 -0.00053 -0.00063 1.90246 A19 1.91698 0.00015 0.00010 0.00125 0.00135 1.91833 A20 1.91694 0.00015 0.00010 0.00128 0.00138 1.91832 A21 1.90412 -0.00023 -0.00011 -0.00159 -0.00170 1.90242 A22 1.91944 0.00002 0.00010 0.00008 0.00018 1.91962 A23 1.90307 -0.00004 -0.00010 -0.00053 -0.00063 1.90244 A24 1.90308 -0.00004 -0.00010 -0.00053 -0.00063 1.90245 A25 1.90422 0.00028 0.00006 0.00613 0.00622 1.91044 A26 1.90425 0.00028 0.00006 0.00611 0.00619 1.91044 A27 1.90422 0.00028 0.00006 0.00615 0.00623 1.91045 A28 1.91702 -0.00028 -0.00006 -0.00608 -0.00621 1.91081 A29 1.91699 -0.00027 -0.00006 -0.00603 -0.00616 1.91083 A30 1.91698 -0.00027 -0.00006 -0.00603 -0.00615 1.91083 D1 -1.04731 0.00000 0.00000 -0.00003 -0.00003 -1.04735 D2 1.04712 0.00000 0.00000 -0.00009 -0.00009 1.04703 D3 3.14150 0.00000 0.00000 -0.00006 -0.00006 3.14143 D4 1.04707 0.00000 0.00000 -0.00004 -0.00004 1.04703 D5 3.14151 0.00000 0.00000 -0.00010 -0.00010 3.14141 D6 -1.04730 0.00000 0.00000 -0.00007 -0.00007 -1.04737 D7 3.14147 0.00000 0.00000 -0.00002 -0.00002 3.14146 D8 -1.04728 0.00000 0.00000 -0.00007 -0.00007 -1.04735 D9 1.04710 0.00000 0.00000 -0.00004 -0.00005 1.04705 D10 -1.04823 0.00002 0.00000 0.00050 0.00049 -1.04774 D11 -3.13477 -0.00033 -0.00008 -0.00705 -0.00711 3.14130 D12 1.03825 0.00036 0.00007 0.00812 0.00818 1.04643 D13 1.04775 -0.00002 0.00000 -0.00004 -0.00004 1.04772 D14 -1.03879 -0.00036 -0.00007 -0.00758 -0.00764 -1.04643 D15 3.13423 0.00033 0.00008 0.00759 0.00765 -3.14130 D16 3.14136 0.00000 0.00000 0.00022 0.00022 3.14158 D17 1.05482 -0.00034 -0.00007 -0.00733 -0.00739 1.04743 D18 -1.05534 0.00034 0.00007 0.00784 0.00791 -1.04744 D19 1.04776 -0.00001 0.00000 -0.00017 -0.00017 1.04759 D20 3.13428 0.00033 0.00008 0.00739 0.00746 -3.14145 D21 -1.03874 -0.00036 -0.00007 -0.00779 -0.00785 -1.04658 D22 3.14138 0.00000 0.00000 0.00009 0.00009 3.14147 D23 -1.05529 0.00034 0.00007 0.00765 0.00772 -1.04757 D24 1.05488 -0.00034 -0.00007 -0.00752 -0.00759 1.04730 D25 -1.04820 0.00002 0.00000 0.00034 0.00034 -1.04786 D26 1.03833 0.00036 0.00007 0.00790 0.00796 1.04629 D27 -3.13469 -0.00033 -0.00008 -0.00728 -0.00734 3.14115 D28 3.14118 0.00000 0.00000 0.00041 0.00042 -3.14159 D29 1.05470 -0.00034 -0.00007 -0.00720 -0.00726 1.04744 D30 -1.05549 0.00035 0.00007 0.00800 0.00807 -1.04742 D31 -1.04839 0.00002 0.00000 0.00066 0.00066 -1.04772 D32 -3.13487 -0.00033 -0.00008 -0.00695 -0.00702 3.14130 D33 1.03813 0.00036 0.00007 0.00825 0.00831 1.04644 D34 1.04760 -0.00001 0.00000 0.00013 0.00013 1.04773 D35 -1.03888 -0.00036 -0.00007 -0.00749 -0.00755 -1.04643 D36 3.13412 0.00033 0.00008 0.00772 0.00778 -3.14129 Item Value Threshold Converged? Maximum Force 0.004093 0.000015 NO RMS Force 0.000827 0.000010 NO Maximum Displacement 0.018259 0.000060 NO RMS Displacement 0.006225 0.000040 NO Predicted change in Energy=-1.156657D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.902468 -0.114152 0.000060 2 1 0 -3.254778 0.916953 0.002155 3 1 0 -3.254986 -0.627854 -0.893903 4 1 0 -3.254885 -0.631449 0.891987 5 6 0 -0.888251 0.598845 -1.229948 6 6 0 -0.888108 0.594274 1.232462 7 6 0 -0.888309 -1.535969 -0.002693 8 1 0 -1.255426 0.080517 -2.115486 9 1 0 -1.255301 1.624924 -1.219960 10 1 0 0.201746 0.594409 -1.222459 11 1 0 -1.255301 0.072761 2.116121 12 1 0 0.201888 0.589742 1.224907 13 1 0 -1.255035 1.620429 1.226256 14 1 0 0.201689 -1.527292 -0.002734 15 1 0 -1.255403 -2.043652 0.889016 16 1 0 -1.255492 -2.040348 -0.896239 17 7 0 -1.390557 -0.114257 -0.000027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089634 0.000000 3 H 1.089645 1.785875 0.000000 4 H 1.089646 1.785874 1.785893 0.000000 5 C 2.465432 2.686954 2.686848 3.408400 0.000000 6 C 2.465427 2.686802 3.408392 2.686997 2.462415 7 C 2.465443 3.408376 2.687021 2.686874 2.462435 8 H 2.688155 3.030089 2.447916 3.680982 1.089797 9 H 2.688121 2.447999 3.029862 3.681016 1.089800 10 H 3.410683 3.681205 3.681151 4.233427 1.090032 11 H 2.688087 3.029756 3.681011 2.448010 3.407003 12 H 3.410681 3.681132 4.233423 3.681226 2.686038 13 H 2.688190 2.447912 3.680985 3.030196 2.685349 14 H 3.410684 4.233381 3.681273 3.681164 2.685978 15 H 2.688130 3.680925 3.030118 2.447909 3.406993 16 H 2.688144 3.681017 2.448085 3.029905 2.685436 17 N 1.511912 2.130427 2.130467 2.130469 1.507824 6 7 8 9 10 6 C 0.000000 7 C 2.462426 0.000000 8 H 3.406997 2.685460 0.000000 9 H 2.685414 3.407003 1.785262 0.000000 10 H 2.685967 2.685993 1.784638 1.784644 0.000000 11 H 1.089798 2.685530 4.231614 3.679491 3.679839 12 H 1.090032 2.685923 3.679851 3.028594 2.447370 13 H 1.089802 3.407000 3.679479 2.446220 3.028387 14 H 2.685965 1.090033 3.028523 3.679800 2.447313 15 H 2.685426 1.089791 3.679555 4.231576 3.679806 16 H 3.406988 1.089791 2.446351 3.679540 3.028515 17 N 1.507813 1.507821 2.128700 2.128681 2.128844 11 12 13 14 15 11 H 0.000000 12 H 1.784638 0.000000 13 H 1.785255 1.784640 0.000000 14 H 3.028620 2.447230 3.679756 0.000000 15 H 2.446424 3.028413 3.679568 1.784646 0.000000 16 H 3.679612 3.679754 4.231580 1.784643 1.785258 17 N 2.128698 2.128840 2.128678 2.128831 2.128668 16 17 16 H 0.000000 17 N 2.128677 0.000000 Symmetry turned off by external request. Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6236569 4.6173920 4.6173640 Standard basis: 6-31G(d,p) (6D, 7F) 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.1401731545 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 135 RedAO= T EigKep= 6.01D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.002561 -0.000002 -0.000021 Rot= 1.000000 0.000004 -0.000003 -0.000003 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=43473599. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181262813 A.U. after 10 cycles NFock= 10 Conv=0.12D-09 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001138393 0.000001227 0.000000209 2 1 -0.000030345 0.000330490 -0.000000142 3 1 -0.000028916 -0.000165076 -0.000285741 4 1 -0.000028704 -0.000164839 0.000285331 5 6 0.000462397 0.000445759 -0.000766039 6 6 0.000462773 0.000445818 0.000772525 7 6 0.000461277 -0.000883748 -0.000002114 8 1 -0.000250238 -0.000238463 -0.000098493 9 1 -0.000249360 0.000204002 0.000157564 10 1 0.000146337 -0.000136575 0.000236415 11 1 -0.000249800 -0.000239973 0.000097432 12 1 0.000146403 -0.000135748 -0.000237263 13 1 -0.000249423 0.000203719 -0.000157379 14 1 0.000147239 0.000271156 0.000000571 15 1 -0.000248976 0.000033152 0.000255977 16 1 -0.000250003 0.000034283 -0.000255506 17 7 -0.001379055 -0.000005185 -0.000003348 ------------------------------------------------------------------- Cartesian Forces: Max 0.001379055 RMS 0.000385790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001050429 RMS 0.000221285 Search for a local minimum. Step number 3 out of a maximum of 92 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= -1.22D-04 DEPred=-1.16D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 4.32D-02 DXNew= 8.4853D-01 1.2959D-01 Trust test= 1.06D+00 RLast= 4.32D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.04736 Eigenvalues --- 0.04736 0.04757 0.05800 0.05800 0.05801 Eigenvalues --- 0.05804 0.05804 0.05804 0.05826 0.05827 Eigenvalues --- 0.14384 0.14384 0.14782 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16010 0.16097 0.25892 Eigenvalues --- 0.30946 0.30949 0.31806 0.31855 0.31856 Eigenvalues --- 0.31899 0.31904 0.31906 0.31926 0.31926 Eigenvalues --- 0.31926 0.31927 0.31927 0.33241 0.34650 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-8.57561804D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.06437 -0.06437 Iteration 1 RMS(Cart)= 0.00121261 RMS(Int)= 0.00000197 Iteration 2 RMS(Cart)= 0.00000178 RMS(Int)= 0.00000125 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000125 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05911 0.00032 -0.00014 0.00095 0.00081 2.05992 R2 2.05913 0.00032 -0.00014 0.00095 0.00081 2.05994 R3 2.05913 0.00032 -0.00014 0.00095 0.00081 2.05994 R4 2.85710 -0.00105 0.00016 -0.00399 -0.00384 2.85326 R5 2.05942 0.00028 -0.00011 0.00081 0.00070 2.06012 R6 2.05942 0.00028 -0.00011 0.00081 0.00070 2.06012 R7 2.05986 0.00015 -0.00017 0.00037 0.00020 2.06007 R8 2.84937 0.00055 0.00083 0.00200 0.00283 2.85220 R9 2.05942 0.00028 -0.00011 0.00081 0.00070 2.06012 R10 2.05986 0.00015 -0.00017 0.00037 0.00020 2.06007 R11 2.05943 0.00028 -0.00011 0.00081 0.00070 2.06012 R12 2.84935 0.00055 0.00083 0.00201 0.00284 2.85220 R13 2.05986 0.00015 -0.00017 0.00037 0.00021 2.06007 R14 2.05941 0.00028 -0.00011 0.00081 0.00070 2.06011 R15 2.05941 0.00028 -0.00011 0.00081 0.00070 2.06011 R16 2.84937 0.00055 0.00083 0.00200 0.00282 2.85219 A1 1.92100 0.00008 0.00001 0.00061 0.00061 1.92162 A2 1.92100 0.00008 0.00001 0.00061 0.00061 1.92162 A3 1.90011 -0.00008 -0.00001 -0.00061 -0.00062 1.89949 A4 1.92102 0.00008 0.00001 0.00060 0.00061 1.92163 A5 1.90015 -0.00008 -0.00001 -0.00063 -0.00063 1.89952 A6 1.90016 -0.00008 -0.00001 -0.00063 -0.00063 1.89952 A7 1.91961 0.00019 0.00001 0.00098 0.00099 1.92059 A8 1.91831 0.00027 0.00009 0.00202 0.00211 1.92041 A9 1.90248 -0.00022 -0.00004 -0.00162 -0.00166 1.90082 A10 1.91831 0.00027 0.00009 0.00201 0.00210 1.92041 A11 1.90245 -0.00022 -0.00004 -0.00161 -0.00165 1.90079 A12 1.90244 -0.00029 -0.00011 -0.00187 -0.00198 1.90045 A13 1.91831 0.00027 0.00009 0.00202 0.00210 1.92041 A14 1.91959 0.00019 0.00001 0.00099 0.00100 1.92059 A15 1.90249 -0.00023 -0.00004 -0.00163 -0.00167 1.90082 A16 1.91830 0.00027 0.00009 0.00202 0.00210 1.92041 A17 1.90244 -0.00029 -0.00011 -0.00187 -0.00199 1.90046 A18 1.90246 -0.00022 -0.00004 -0.00162 -0.00166 1.90080 A19 1.91833 0.00027 0.00009 0.00201 0.00209 1.92042 A20 1.91832 0.00027 0.00009 0.00201 0.00210 1.92042 A21 1.90242 -0.00029 -0.00011 -0.00185 -0.00197 1.90045 A22 1.91962 0.00019 0.00001 0.00097 0.00098 1.92060 A23 1.90244 -0.00022 -0.00004 -0.00161 -0.00166 1.90079 A24 1.90245 -0.00022 -0.00004 -0.00162 -0.00166 1.90079 A25 1.91044 -0.00002 0.00040 -0.00028 0.00012 1.91056 A26 1.91044 -0.00002 0.00040 -0.00028 0.00012 1.91056 A27 1.91045 -0.00002 0.00040 -0.00027 0.00013 1.91058 A28 1.91081 0.00002 -0.00040 0.00027 -0.00013 1.91068 A29 1.91083 0.00002 -0.00040 0.00028 -0.00012 1.91071 A30 1.91083 0.00002 -0.00040 0.00028 -0.00012 1.91071 D1 -1.04735 0.00000 0.00000 0.00022 0.00022 -1.04713 D2 1.04703 0.00000 -0.00001 0.00021 0.00020 1.04723 D3 3.14143 0.00000 0.00000 0.00021 0.00021 -3.14154 D4 1.04703 0.00000 0.00000 0.00022 0.00022 1.04725 D5 3.14141 0.00000 -0.00001 0.00021 0.00021 -3.14157 D6 -1.04737 0.00000 0.00000 0.00022 0.00021 -1.04716 D7 3.14146 0.00000 0.00000 0.00022 0.00021 -3.14151 D8 -1.04735 0.00000 0.00000 0.00020 0.00020 -1.04715 D9 1.04705 0.00000 0.00000 0.00021 0.00021 1.04726 D10 -1.04774 0.00002 0.00003 0.00037 0.00040 -1.04734 D11 3.14130 0.00004 -0.00046 0.00072 0.00026 3.14156 D12 1.04643 0.00000 0.00053 0.00003 0.00056 1.04699 D13 1.04772 -0.00002 0.00000 -0.00038 -0.00038 1.04734 D14 -1.04643 0.00000 -0.00049 -0.00003 -0.00052 -1.04695 D15 -3.14130 -0.00004 0.00049 -0.00071 -0.00022 -3.14151 D16 3.14158 0.00000 0.00001 -0.00001 0.00001 3.14158 D17 1.04743 0.00002 -0.00048 0.00034 -0.00013 1.04730 D18 -1.04744 -0.00002 0.00051 -0.00034 0.00017 -1.04727 D19 1.04759 -0.00002 -0.00001 -0.00024 -0.00025 1.04734 D20 -3.14145 -0.00004 0.00048 -0.00059 -0.00011 -3.14156 D21 -1.04658 0.00000 -0.00051 0.00010 -0.00041 -1.04699 D22 3.14147 0.00000 0.00001 0.00013 0.00014 -3.14158 D23 -1.04757 -0.00002 0.00050 -0.00022 0.00028 -1.04730 D24 1.04730 0.00002 -0.00049 0.00046 -0.00002 1.04727 D25 -1.04786 0.00002 0.00002 0.00050 0.00052 -1.04734 D26 1.04629 0.00000 0.00051 0.00015 0.00066 1.04695 D27 3.14115 0.00004 -0.00047 0.00083 0.00036 3.14152 D28 -3.14159 0.00000 0.00003 -0.00008 -0.00005 3.14154 D29 1.04744 0.00002 -0.00047 0.00026 -0.00021 1.04723 D30 -1.04742 -0.00002 0.00052 -0.00042 0.00010 -1.04732 D31 -1.04772 0.00002 0.00004 0.00029 0.00033 -1.04739 D32 3.14130 0.00004 -0.00045 0.00063 0.00018 3.14148 D33 1.04644 0.00000 0.00054 -0.00005 0.00049 1.04693 D34 1.04773 -0.00002 0.00001 -0.00045 -0.00045 1.04729 D35 -1.04643 0.00000 -0.00049 -0.00012 -0.00060 -1.04703 D36 -3.14129 -0.00004 0.00050 -0.00079 -0.00029 -3.14158 Item Value Threshold Converged? Maximum Force 0.001050 0.000015 NO RMS Force 0.000221 0.000010 NO Maximum Displacement 0.003632 0.000060 NO RMS Displacement 0.001213 0.000040 NO Predicted change in Energy=-9.534188D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.901061 -0.114140 0.000045 2 1 0 -3.252859 0.917594 0.001936 3 1 0 -3.253064 -0.628329 -0.894362 4 1 0 -3.252978 -0.631575 0.892613 5 6 0 -0.888185 0.599537 -1.231098 6 6 0 -0.888063 0.594931 1.233646 7 6 0 -0.888267 -1.537325 -0.002711 8 1 0 -1.256603 0.080115 -2.115934 9 1 0 -1.256448 1.625561 -1.219759 10 1 0 0.201900 0.593930 -1.221618 11 1 0 -1.256393 0.072209 2.116575 12 1 0 0.202020 0.589365 1.224040 13 1 0 -1.256326 1.620991 1.226179 14 1 0 0.201820 -1.526376 -0.002793 15 1 0 -1.256559 -2.043823 0.889631 16 1 0 -1.256730 -2.040524 -0.896846 17 7 0 -1.391181 -0.114263 -0.000029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090064 0.000000 3 H 1.090074 1.786961 0.000000 4 H 1.090074 1.786961 1.786978 0.000000 5 C 2.465100 2.685744 2.685833 3.408523 0.000000 6 C 2.465099 2.685793 3.408521 2.685785 2.464748 7 C 2.465117 3.408510 2.685810 2.685860 2.464774 8 H 2.686884 3.028495 2.445401 3.680132 1.090168 9 H 2.686863 2.445284 3.028593 3.680069 1.090171 10 H 3.409133 3.679294 3.679373 4.231786 1.090140 11 H 2.686886 3.028573 3.680107 2.445352 3.408895 12 H 3.409134 3.679329 4.231786 3.679341 2.686327 13 H 2.686863 2.445339 3.680095 3.028520 2.686467 14 H 3.409148 4.231763 3.679348 3.679409 2.686326 15 H 2.686899 3.680110 3.028578 2.445433 3.408891 16 H 2.686856 3.680055 2.445332 3.028582 2.686535 17 N 1.509880 2.128516 2.128545 2.128546 1.509320 6 7 8 9 10 6 C 0.000000 7 C 2.464771 0.000000 8 H 3.408892 2.686540 0.000000 9 H 2.686467 3.408902 1.786486 0.000000 10 H 2.686325 2.686345 1.786348 1.786349 0.000000 11 H 1.090169 2.686538 4.232516 3.680221 3.679992 12 H 1.090140 2.686346 3.679993 3.028694 2.445663 13 H 1.090170 3.408900 3.680220 2.445943 3.028694 14 H 2.686368 1.090143 3.028725 3.679981 2.445656 15 H 2.686477 1.090162 3.680290 4.232482 3.679975 16 H 3.408891 1.090162 2.446075 3.680279 3.028767 17 N 1.509317 1.509316 2.129073 2.129057 2.128784 11 12 13 14 15 11 H 0.000000 12 H 1.786347 0.000000 13 H 1.786485 1.786346 0.000000 14 H 3.028791 2.445707 3.680011 0.000000 15 H 2.446013 3.028690 3.680234 1.786349 0.000000 16 H 3.680265 3.680004 4.232485 1.786351 1.786481 17 N 2.129072 2.128785 2.129055 2.128784 2.129042 16 17 16 H 0.000000 17 N 2.129047 0.000000 Symmetry turned off by external request. Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6175436 4.6173600 4.6173118 Standard basis: 6-31G(d,p) (6D, 7F) 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0903764244 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 135 RedAO= T EigKep= 6.01D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000179 -0.000007 0.000012 Rot= 1.000000 -0.000003 0.000002 0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=43473599. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181272717 A.U. after 9 cycles NFock= 9 Conv=0.26D-09 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000461356 -0.000000698 0.000000110 2 1 -0.000133359 -0.000000344 0.000000239 3 1 -0.000133670 0.000000462 0.000000206 4 1 -0.000133711 -0.000000120 -0.000000341 5 6 0.000060547 0.000026631 -0.000046792 6 6 0.000060979 0.000026949 0.000048113 7 6 0.000059711 -0.000052217 0.000000175 8 1 -0.000023796 -0.000016096 0.000018934 9 1 -0.000023655 -0.000008383 0.000023425 10 1 0.000023594 -0.000001583 0.000002510 11 1 -0.000023674 -0.000015868 -0.000019400 12 1 0.000023787 -0.000001640 -0.000002828 13 1 -0.000023838 -0.000008170 -0.000023583 14 1 0.000023683 0.000002831 0.000000244 15 1 -0.000023920 0.000024150 0.000004385 16 1 -0.000023278 0.000024339 -0.000004524 17 7 -0.000170755 -0.000000244 -0.000000871 ------------------------------------------------------------------- Cartesian Forces: Max 0.000461356 RMS 0.000079698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000133659 RMS 0.000040476 Search for a local minimum. Step number 4 out of a maximum of 92 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= -9.90D-06 DEPred=-9.53D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.04D-02 DXNew= 8.4853D-01 3.1116D-02 Trust test= 1.04D+00 RLast= 1.04D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.04690 Eigenvalues --- 0.04734 0.04735 0.05767 0.05819 0.05820 Eigenvalues --- 0.05822 0.05822 0.05822 0.05833 0.05833 Eigenvalues --- 0.13025 0.14384 0.14384 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16028 0.18061 0.26009 Eigenvalues --- 0.30946 0.30949 0.31800 0.31855 0.31856 Eigenvalues --- 0.31904 0.31906 0.31911 0.31926 0.31926 Eigenvalues --- 0.31926 0.31927 0.31927 0.33486 0.34211 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-3.39893151D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.03580 -0.02966 -0.00614 Iteration 1 RMS(Cart)= 0.00029533 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05992 0.00004 0.00002 0.00014 0.00015 2.06008 R2 2.05994 0.00004 0.00002 0.00014 0.00015 2.06009 R3 2.05994 0.00004 0.00002 0.00014 0.00015 2.06009 R4 2.85326 -0.00006 -0.00012 -0.00027 -0.00039 2.85287 R5 2.06012 0.00000 0.00001 0.00000 0.00001 2.06013 R6 2.06012 0.00000 0.00001 0.00000 0.00001 2.06014 R7 2.06007 0.00002 -0.00001 0.00007 0.00006 2.06013 R8 2.85220 0.00001 0.00018 0.00004 0.00022 2.85242 R9 2.06012 0.00000 0.00001 0.00000 0.00001 2.06013 R10 2.06007 0.00002 -0.00001 0.00007 0.00006 2.06013 R11 2.06012 0.00000 0.00001 0.00000 0.00001 2.06014 R12 2.85220 0.00001 0.00018 0.00005 0.00023 2.85242 R13 2.06007 0.00002 -0.00001 0.00007 0.00006 2.06013 R14 2.06011 0.00000 0.00001 0.00000 0.00001 2.06012 R15 2.06011 0.00000 0.00001 0.00000 0.00001 2.06012 R16 2.85219 0.00001 0.00018 0.00004 0.00022 2.85241 A1 1.92162 -0.00013 0.00002 -0.00082 -0.00080 1.92081 A2 1.92162 -0.00013 0.00002 -0.00082 -0.00080 1.92082 A3 1.89949 0.00013 -0.00002 0.00084 0.00082 1.90031 A4 1.92163 -0.00013 0.00002 -0.00082 -0.00080 1.92083 A5 1.89952 0.00013 -0.00002 0.00084 0.00082 1.90034 A6 1.89952 0.00013 -0.00002 0.00084 0.00082 1.90035 A7 1.92059 0.00003 0.00004 0.00007 0.00011 1.92070 A8 1.92041 0.00002 0.00008 0.00022 0.00031 1.92072 A9 1.90082 -0.00004 -0.00006 -0.00033 -0.00039 1.90042 A10 1.92041 0.00002 0.00008 0.00022 0.00031 1.92072 A11 1.90079 -0.00004 -0.00006 -0.00033 -0.00039 1.90040 A12 1.90045 0.00001 -0.00008 0.00014 0.00006 1.90051 A13 1.92041 0.00002 0.00008 0.00022 0.00031 1.92072 A14 1.92059 0.00003 0.00004 0.00007 0.00011 1.92070 A15 1.90082 -0.00004 -0.00006 -0.00033 -0.00039 1.90043 A16 1.92041 0.00002 0.00008 0.00022 0.00031 1.92071 A17 1.90046 0.00001 -0.00008 0.00013 0.00005 1.90051 A18 1.90080 -0.00004 -0.00006 -0.00033 -0.00040 1.90040 A19 1.92042 0.00002 0.00008 0.00022 0.00030 1.92072 A20 1.92042 0.00002 0.00008 0.00022 0.00030 1.92073 A21 1.90045 0.00002 -0.00008 0.00014 0.00006 1.90051 A22 1.92060 0.00003 0.00004 0.00007 0.00010 1.92071 A23 1.90079 -0.00004 -0.00006 -0.00033 -0.00039 1.90039 A24 1.90079 -0.00004 -0.00006 -0.00033 -0.00039 1.90040 A25 1.91056 0.00000 0.00004 0.00005 0.00009 1.91065 A26 1.91056 0.00000 0.00004 0.00005 0.00009 1.91065 A27 1.91058 0.00000 0.00004 0.00004 0.00009 1.91067 A28 1.91068 0.00000 -0.00004 -0.00004 -0.00009 1.91059 A29 1.91071 0.00000 -0.00004 -0.00005 -0.00009 1.91062 A30 1.91071 0.00000 -0.00004 -0.00005 -0.00009 1.91062 D1 -1.04713 0.00000 0.00001 -0.00008 -0.00007 -1.04720 D2 1.04723 0.00000 0.00001 -0.00007 -0.00007 1.04717 D3 -3.14154 0.00000 0.00001 -0.00008 -0.00007 3.14157 D4 1.04725 0.00000 0.00001 -0.00008 -0.00007 1.04718 D5 -3.14157 0.00000 0.00001 -0.00007 -0.00007 3.14155 D6 -1.04716 0.00000 0.00001 -0.00008 -0.00007 -1.04723 D7 -3.14151 0.00000 0.00001 -0.00008 -0.00007 -3.14158 D8 -1.04715 0.00000 0.00001 -0.00007 -0.00007 -1.04722 D9 1.04726 0.00000 0.00001 -0.00008 -0.00007 1.04719 D10 -1.04734 0.00001 0.00002 0.00018 0.00020 -1.04714 D11 3.14156 0.00001 -0.00003 0.00012 0.00009 -3.14154 D12 1.04699 0.00001 0.00007 0.00023 0.00030 1.04729 D13 1.04734 -0.00001 -0.00001 -0.00013 -0.00014 1.04720 D14 -1.04695 -0.00001 -0.00007 -0.00019 -0.00025 -1.04720 D15 -3.14151 -0.00001 0.00004 -0.00008 -0.00004 -3.14155 D16 3.14158 0.00000 0.00000 0.00003 0.00003 -3.14157 D17 1.04730 0.00000 -0.00005 -0.00003 -0.00008 1.04721 D18 -1.04727 0.00000 0.00005 0.00008 0.00013 -1.04714 D19 1.04734 -0.00001 -0.00001 -0.00017 -0.00018 1.04717 D20 -3.14156 -0.00001 0.00004 -0.00011 -0.00006 3.14156 D21 -1.04699 -0.00001 -0.00006 -0.00022 -0.00028 -1.04727 D22 -3.14158 0.00000 0.00001 -0.00001 -0.00001 -3.14159 D23 -1.04730 0.00000 0.00006 0.00005 0.00011 -1.04719 D24 1.04727 0.00000 -0.00005 -0.00006 -0.00011 1.04716 D25 -1.04734 0.00001 0.00002 0.00014 0.00016 -1.04718 D26 1.04695 0.00001 0.00007 0.00020 0.00027 1.04722 D27 3.14152 0.00001 -0.00003 0.00009 0.00006 3.14157 D28 3.14154 0.00000 0.00000 0.00009 0.00009 -3.14155 D29 1.04723 0.00000 -0.00005 0.00003 -0.00002 1.04721 D30 -1.04732 0.00000 0.00005 0.00014 0.00020 -1.04713 D31 -1.04739 0.00001 0.00002 0.00024 0.00026 -1.04713 D32 3.14148 0.00001 -0.00004 0.00019 0.00015 -3.14156 D33 1.04693 0.00001 0.00007 0.00030 0.00037 1.04729 D34 1.04729 -0.00001 -0.00002 -0.00006 -0.00008 1.04721 D35 -1.04703 -0.00001 -0.00007 -0.00012 -0.00019 -1.04722 D36 -3.14158 -0.00001 0.00004 -0.00001 0.00003 -3.14155 Item Value Threshold Converged? Maximum Force 0.000134 0.000015 NO RMS Force 0.000040 0.000010 NO Maximum Displacement 0.001095 0.000060 NO RMS Displacement 0.000295 0.000040 NO Predicted change in Energy=-4.458958D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.900764 -0.114144 0.000053 2 1 0 -3.253437 0.917376 0.002009 3 1 0 -3.253643 -0.628174 -0.894199 4 1 0 -3.253548 -0.631529 0.892407 5 6 0 -0.887938 0.599562 -1.231165 6 6 0 -0.887802 0.594976 1.233698 7 6 0 -0.888012 -1.537388 -0.002702 8 1 0 -1.256685 0.079976 -2.115777 9 1 0 -1.256482 1.625489 -1.219564 10 1 0 0.202179 0.593916 -1.221675 11 1 0 -1.256431 0.072091 2.116413 12 1 0 0.202314 0.589389 1.224055 13 1 0 -1.256366 1.620933 1.225966 14 1 0 0.202108 -1.526404 -0.002697 15 1 0 -1.256675 -2.043633 0.889639 16 1 0 -1.256704 -2.040296 -0.896916 17 7 0 -1.391091 -0.114261 -0.000029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090145 0.000000 3 H 1.090155 1.786593 0.000000 4 H 1.090155 1.786593 1.786610 0.000000 5 C 2.465105 2.686505 2.686530 3.408996 0.000000 6 C 2.465106 2.686489 3.408995 2.686549 2.464867 7 C 2.465117 3.408976 2.686568 2.686551 2.464888 8 H 2.686525 3.028741 2.445725 3.680064 1.090175 9 H 2.686532 2.445709 3.028780 3.680057 1.090177 10 H 3.409138 3.680123 3.680143 4.232387 1.090173 11 H 2.686539 3.028736 3.680083 2.445761 3.408854 12 H 3.409139 3.680106 4.232387 3.680164 2.686421 13 H 2.686521 2.445680 3.680040 3.028791 2.686341 14 H 3.409150 4.232360 3.680192 3.680159 2.686459 15 H 2.686506 3.680016 3.028776 2.445720 3.408849 16 H 2.686549 3.680058 2.445785 3.028809 2.686365 17 N 1.509673 2.128993 2.129025 2.129026 1.509438 6 7 8 9 10 6 C 0.000000 7 C 2.464885 0.000000 8 H 3.408853 2.686424 0.000000 9 H 2.686331 3.408858 1.786563 0.000000 10 H 2.686432 2.686423 1.786571 1.786572 0.000000 11 H 1.090175 2.686410 4.232197 3.679916 3.680037 12 H 1.090173 2.686433 3.680035 3.028673 2.445734 13 H 1.090177 3.408856 3.679917 2.445534 3.028706 14 H 2.686416 1.090176 3.028802 3.680038 2.445743 15 H 2.686392 1.090169 3.679978 4.232162 3.680022 16 H 3.408850 1.090169 2.445645 3.679957 3.028676 17 N 1.509437 1.509432 2.128892 2.128877 2.128953 11 12 13 14 15 11 H 0.000000 12 H 1.786571 0.000000 13 H 1.786563 1.786570 0.000000 14 H 3.028720 2.445710 3.680012 0.000000 15 H 2.445661 3.028744 3.679967 1.786572 0.000000 16 H 3.679989 3.680012 4.232165 1.786573 1.786557 17 N 2.128893 2.128954 2.128876 2.128952 2.128861 16 17 16 H 0.000000 17 N 2.128867 0.000000 Symmetry turned off by external request. Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6174847 4.6170048 4.6169649 Standard basis: 6-31G(d,p) (6D, 7F) 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0844557147 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 135 RedAO= T EigKep= 6.02D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000256 0.000003 -0.000007 Rot= 1.000000 0.000002 -0.000001 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=43473599. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181273181 A.U. after 7 cycles NFock= 7 Conv=0.67D-09 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000149606 0.000000081 0.000000002 2 1 -0.000014904 -0.000000473 -0.000000201 3 1 -0.000014633 0.000000100 0.000000518 4 1 -0.000014611 0.000000455 -0.000000440 5 6 -0.000028061 -0.000006384 0.000011129 6 6 -0.000027852 -0.000006290 -0.000010825 7 6 -0.000028103 0.000013141 0.000000128 8 1 0.000008178 0.000010273 -0.000001066 9 1 0.000008076 -0.000004050 -0.000009464 10 1 -0.000008882 0.000001544 -0.000002570 11 1 0.000008023 0.000010166 0.000001213 12 1 -0.000009032 0.000001499 0.000002558 13 1 0.000008076 -0.000004194 0.000009476 14 1 -0.000008956 -0.000003157 -0.000000255 15 1 0.000008304 -0.000006164 -0.000008293 16 1 0.000008003 -0.000006365 0.000008307 17 7 -0.000043233 -0.000000182 -0.000000216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000149606 RMS 0.000023868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000105458 RMS 0.000013720 Search for a local minimum. Step number 5 out of a maximum of 92 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= -4.64D-07 DEPred=-4.46D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 2.60D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.04733 Eigenvalues --- 0.04734 0.04853 0.05823 0.05823 0.05823 Eigenvalues --- 0.05824 0.05824 0.05824 0.05825 0.05843 Eigenvalues --- 0.12149 0.14384 0.14384 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16295 0.16537 0.26505 Eigenvalues --- 0.30946 0.30949 0.31797 0.31838 0.31855 Eigenvalues --- 0.31856 0.31904 0.31906 0.31926 0.31926 Eigenvalues --- 0.31926 0.31927 0.31927 0.34230 0.34733 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-3.30967090D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.05604 -0.04787 -0.01359 0.00542 Iteration 1 RMS(Cart)= 0.00009592 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06008 0.00000 0.00003 0.00000 0.00003 2.06010 R2 2.06009 0.00000 0.00003 0.00000 0.00002 2.06012 R3 2.06009 0.00000 0.00003 0.00000 0.00002 2.06012 R4 2.85287 -0.00011 -0.00007 -0.00035 -0.00041 2.85245 R5 2.06013 -0.00001 0.00002 -0.00004 -0.00002 2.06011 R6 2.06014 -0.00001 0.00002 -0.00004 -0.00002 2.06012 R7 2.06013 -0.00001 0.00002 -0.00005 -0.00003 2.06010 R8 2.85242 0.00000 -0.00003 0.00005 0.00002 2.85244 R9 2.06013 -0.00001 0.00002 -0.00004 -0.00002 2.06011 R10 2.06013 -0.00001 0.00002 -0.00005 -0.00003 2.06010 R11 2.06014 -0.00001 0.00002 -0.00004 -0.00002 2.06011 R12 2.85242 0.00000 -0.00003 0.00005 0.00002 2.85244 R13 2.06013 -0.00001 0.00002 -0.00005 -0.00003 2.06011 R14 2.06012 -0.00001 0.00002 -0.00004 -0.00002 2.06010 R15 2.06012 -0.00001 0.00002 -0.00004 -0.00002 2.06010 R16 2.85241 0.00000 -0.00003 0.00005 0.00002 2.85243 A1 1.92081 -0.00001 -0.00004 -0.00012 -0.00016 1.92066 A2 1.92082 -0.00001 -0.00004 -0.00012 -0.00016 1.92066 A3 1.90031 0.00002 0.00004 0.00012 0.00016 1.90047 A4 1.92083 -0.00001 -0.00004 -0.00012 -0.00016 1.92067 A5 1.90034 0.00001 0.00004 0.00012 0.00016 1.90050 A6 1.90035 0.00001 0.00004 0.00012 0.00016 1.90051 A7 1.92070 -0.00001 0.00001 -0.00006 -0.00004 1.92066 A8 1.92072 -0.00001 0.00003 -0.00006 -0.00004 1.92068 A9 1.90042 0.00001 -0.00003 0.00010 0.00007 1.90049 A10 1.92072 -0.00001 0.00003 -0.00006 -0.00004 1.92068 A11 1.90040 0.00001 -0.00003 0.00010 0.00007 1.90047 A12 1.90051 0.00000 0.00000 -0.00001 -0.00002 1.90049 A13 1.92072 -0.00001 0.00003 -0.00006 -0.00003 1.92068 A14 1.92070 -0.00001 0.00001 -0.00006 -0.00004 1.92066 A15 1.90043 0.00001 -0.00003 0.00010 0.00007 1.90049 A16 1.92071 -0.00001 0.00003 -0.00006 -0.00004 1.92068 A17 1.90051 0.00000 0.00000 -0.00001 -0.00002 1.90049 A18 1.90040 0.00001 -0.00003 0.00010 0.00007 1.90047 A19 1.92072 -0.00001 0.00003 -0.00006 -0.00004 1.92069 A20 1.92073 -0.00001 0.00003 -0.00006 -0.00004 1.92069 A21 1.90051 0.00000 0.00000 -0.00001 -0.00002 1.90050 A22 1.92071 -0.00001 0.00001 -0.00006 -0.00004 1.92066 A23 1.90039 0.00001 -0.00003 0.00010 0.00007 1.90046 A24 1.90040 0.00001 -0.00003 0.00010 0.00007 1.90047 A25 1.91065 0.00000 -0.00003 -0.00004 -0.00007 1.91058 A26 1.91065 0.00000 -0.00003 -0.00004 -0.00007 1.91058 A27 1.91067 0.00000 -0.00003 -0.00004 -0.00007 1.91060 A28 1.91059 0.00000 0.00003 0.00004 0.00007 1.91066 A29 1.91062 0.00000 0.00003 0.00004 0.00007 1.91069 A30 1.91062 0.00000 0.00003 0.00004 0.00007 1.91069 D1 -1.04720 0.00000 0.00000 0.00005 0.00005 -1.04715 D2 1.04717 0.00000 0.00000 0.00005 0.00005 1.04721 D3 3.14157 0.00000 0.00000 0.00005 0.00005 -3.14156 D4 1.04718 0.00000 0.00000 0.00005 0.00005 1.04723 D5 3.14155 0.00000 0.00000 0.00005 0.00005 -3.14159 D6 -1.04723 0.00000 0.00000 0.00005 0.00005 -1.04718 D7 -3.14158 0.00000 0.00000 0.00005 0.00005 -3.14154 D8 -1.04722 0.00000 0.00000 0.00005 0.00005 -1.04717 D9 1.04719 0.00000 0.00000 0.00005 0.00005 1.04724 D10 -1.04714 0.00000 0.00001 -0.00003 -0.00002 -1.04716 D11 -3.14154 0.00000 0.00005 0.00002 0.00006 -3.14148 D12 1.04729 -0.00001 -0.00002 -0.00008 -0.00010 1.04719 D13 1.04720 0.00000 -0.00001 0.00002 0.00001 1.04721 D14 -1.04720 0.00001 0.00002 0.00007 0.00009 -1.04711 D15 -3.14155 0.00000 -0.00005 -0.00003 -0.00008 3.14156 D16 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D17 1.04721 0.00000 0.00003 0.00004 0.00008 1.04729 D18 -1.04714 0.00000 -0.00003 -0.00006 -0.00009 -1.04723 D19 1.04717 0.00000 -0.00001 0.00003 0.00002 1.04719 D20 3.14156 0.00000 -0.00004 -0.00002 -0.00007 3.14150 D21 -1.04727 0.00001 0.00002 0.00008 0.00010 -1.04717 D22 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14158 D23 -1.04719 0.00000 -0.00003 -0.00005 -0.00008 -1.04727 D24 1.04716 0.00000 0.00003 0.00005 0.00009 1.04725 D25 -1.04718 0.00000 0.00001 -0.00002 -0.00001 -1.04718 D26 1.04722 -0.00001 -0.00002 -0.00007 -0.00009 1.04713 D27 3.14157 0.00000 0.00005 0.00003 0.00008 -3.14154 D28 -3.14155 0.00000 0.00000 -0.00005 -0.00005 3.14159 D29 1.04721 0.00000 0.00004 0.00000 0.00003 1.04724 D30 -1.04713 0.00000 -0.00003 -0.00010 -0.00013 -1.04726 D31 -1.04713 0.00000 0.00001 -0.00007 -0.00006 -1.04719 D32 -3.14156 0.00000 0.00005 -0.00003 0.00002 -3.14153 D33 1.04729 -0.00001 -0.00002 -0.00012 -0.00014 1.04715 D34 1.04721 0.00000 -0.00001 -0.00003 -0.00003 1.04717 D35 -1.04722 0.00001 0.00003 0.00002 0.00005 -1.04717 D36 -3.14155 0.00000 -0.00004 -0.00008 -0.00012 3.14151 Item Value Threshold Converged? Maximum Force 0.000105 0.000015 NO RMS Force 0.000014 0.000010 NO Maximum Displacement 0.000494 0.000060 NO RMS Displacement 0.000096 0.000040 NO Predicted change in Energy=-3.831027D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.900503 -0.114143 0.000048 2 1 0 -3.253348 0.917332 0.001958 3 1 0 -3.253549 -0.628189 -0.894144 4 1 0 -3.253460 -0.631466 0.892385 5 6 0 -0.887985 0.599589 -1.231197 6 6 0 -0.887857 0.594992 1.233741 7 6 0 -0.888065 -1.537431 -0.002707 8 1 0 -1.256709 0.080038 -2.115825 9 1 0 -1.256520 1.625509 -1.219630 10 1 0 0.202118 0.593977 -1.221749 11 1 0 -1.256471 0.072132 2.116463 12 1 0 0.202245 0.589436 1.224147 13 1 0 -1.256410 1.620941 1.226050 14 1 0 0.202042 -1.526505 -0.002749 15 1 0 -1.256676 -2.043693 0.889631 16 1 0 -1.256780 -2.040376 -0.896877 17 7 0 -1.391049 -0.114261 -0.000029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090158 0.000000 3 H 1.090168 1.786515 0.000000 4 H 1.090168 1.786516 1.786532 0.000000 5 C 2.464874 2.686368 2.686436 3.408895 0.000000 6 C 2.464875 2.686399 3.408895 2.686410 2.464942 7 C 2.464885 3.408878 2.686428 2.686457 2.464963 8 H 2.686388 3.028635 2.445702 3.680024 1.090164 9 H 2.686388 2.445631 3.028733 3.679988 1.090166 10 H 3.408882 3.679981 3.680034 4.232291 1.090159 11 H 2.686401 3.028698 3.680017 2.445686 3.408933 12 H 3.408883 3.679998 4.232291 3.680023 2.686526 13 H 2.686379 2.445655 3.679997 3.028676 2.686440 14 H 3.408894 4.232267 3.680036 3.680061 2.686544 15 H 2.686389 3.679991 3.028698 2.445718 3.408928 16 H 2.686387 3.679977 2.445684 3.028731 2.686484 17 N 1.509454 2.128931 2.128960 2.128962 1.509447 6 7 8 9 10 6 C 0.000000 7 C 2.464960 0.000000 8 H 3.408932 2.686516 0.000000 9 H 2.686430 3.408936 1.786518 0.000000 10 H 2.686536 2.686533 1.786528 1.786529 0.000000 11 H 1.090164 2.686503 4.232295 3.680013 3.680144 12 H 1.090159 2.686543 3.680142 3.028777 2.445900 13 H 1.090166 3.408934 3.680014 2.445684 3.028808 14 H 2.686547 1.090162 3.028865 3.680135 2.445895 15 H 2.686465 1.090157 3.680081 4.232260 3.680123 16 H 3.408929 1.090158 2.445811 3.680065 3.028818 17 N 1.509447 1.509441 2.128941 2.128925 2.128939 11 12 13 14 15 11 H 0.000000 12 H 1.786529 0.000000 13 H 1.786517 1.786527 0.000000 14 H 3.028854 2.445911 3.680141 0.000000 15 H 2.445778 3.028815 3.680043 1.786528 0.000000 16 H 3.680069 3.680137 4.232264 1.786530 1.786511 17 N 2.128942 2.128940 2.128925 2.128938 2.128911 16 17 16 H 0.000000 17 N 2.128916 0.000000 Symmetry turned off by external request. Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6174207 4.6173808 4.6172149 Standard basis: 6-31G(d,p) (6D, 7F) 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0882572422 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 135 RedAO= T EigKep= 6.02D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000034 0.000000 0.000004 Rot= 1.000000 -0.000001 0.000001 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=43473599. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181273219 A.U. after 7 cycles NFock= 7 Conv=0.37D-09 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008987 -0.000000022 0.000000009 2 1 -0.000000459 -0.000000788 0.000000113 3 1 -0.000000466 0.000000490 0.000000635 4 1 -0.000000473 0.000000281 -0.000000690 5 6 -0.000001151 -0.000008890 0.000015381 6 6 -0.000001090 -0.000008808 -0.000015397 7 6 -0.000001143 0.000017775 0.000000067 8 1 0.000000907 -0.000000932 -0.000000735 9 1 0.000000944 0.000001014 0.000000439 10 1 0.000001905 0.000001203 -0.000002120 11 1 0.000000938 -0.000000864 0.000000650 12 1 0.000001951 0.000001198 0.000002102 13 1 0.000000926 0.000001070 -0.000000450 14 1 0.000001940 -0.000002387 0.000000085 15 1 0.000000842 -0.000000178 0.000001101 16 1 0.000001030 -0.000000105 -0.000001160 17 7 -0.000015587 -0.000000055 -0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017775 RMS 0.000005083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013352 RMS 0.000003029 Search for a local minimum. Step number 6 out of a maximum of 92 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= -3.81D-08 DEPred=-3.83D-08 R= 9.94D-01 Trust test= 9.94D-01 RLast= 7.58D-04 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.04734 Eigenvalues --- 0.04734 0.05155 0.05823 0.05823 0.05823 Eigenvalues --- 0.05823 0.05823 0.05823 0.05823 0.05850 Eigenvalues --- 0.12580 0.14384 0.14384 0.14730 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16605 0.28905 Eigenvalues --- 0.30946 0.30949 0.31758 0.31855 0.31856 Eigenvalues --- 0.31904 0.31906 0.31914 0.31926 0.31926 Eigenvalues --- 0.31927 0.31927 0.31928 0.32567 0.34003 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.67394662D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.97622 0.03715 -0.01878 0.00429 0.00111 Iteration 1 RMS(Cart)= 0.00003134 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R2 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R3 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R4 2.85245 -0.00001 0.00002 -0.00006 -0.00004 2.85241 R5 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R6 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R7 2.06010 0.00000 0.00000 0.00000 0.00001 2.06011 R8 2.85244 -0.00001 -0.00003 -0.00002 -0.00004 2.85240 R9 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R10 2.06010 0.00000 0.00000 0.00000 0.00001 2.06011 R11 2.06011 0.00000 0.00000 0.00000 0.00000 2.06012 R12 2.85244 -0.00001 -0.00003 -0.00002 -0.00004 2.85240 R13 2.06011 0.00000 0.00000 0.00000 0.00001 2.06011 R14 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R15 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R16 2.85243 -0.00001 -0.00003 -0.00002 -0.00005 2.85239 A1 1.92066 0.00000 -0.00001 0.00000 -0.00001 1.92065 A2 1.92066 0.00000 -0.00001 0.00000 -0.00001 1.92065 A3 1.90047 0.00000 0.00001 0.00000 0.00001 1.90048 A4 1.92067 0.00000 -0.00001 0.00000 -0.00001 1.92066 A5 1.90050 0.00000 0.00001 0.00000 0.00001 1.90051 A6 1.90051 0.00000 0.00001 0.00000 0.00001 1.90052 A7 1.92066 0.00000 0.00000 0.00001 0.00000 1.92066 A8 1.92068 0.00000 -0.00001 -0.00001 -0.00002 1.92066 A9 1.90049 0.00000 0.00000 0.00000 0.00001 1.90050 A10 1.92068 0.00000 -0.00001 -0.00001 -0.00002 1.92066 A11 1.90047 0.00000 0.00000 0.00000 0.00001 1.90047 A12 1.90049 0.00000 0.00001 0.00001 0.00002 1.90051 A13 1.92068 0.00000 -0.00001 -0.00001 -0.00002 1.92067 A14 1.92066 0.00000 0.00000 0.00001 0.00000 1.92066 A15 1.90049 0.00000 0.00000 0.00000 0.00001 1.90050 A16 1.92068 0.00000 -0.00001 -0.00001 -0.00002 1.92066 A17 1.90049 0.00000 0.00001 0.00001 0.00002 1.90051 A18 1.90047 0.00000 0.00000 0.00000 0.00001 1.90047 A19 1.92069 0.00000 -0.00001 -0.00001 -0.00002 1.92067 A20 1.92069 0.00000 -0.00001 -0.00001 -0.00002 1.92067 A21 1.90050 0.00000 0.00001 0.00001 0.00002 1.90052 A22 1.92066 0.00000 0.00000 0.00001 0.00000 1.92067 A23 1.90046 0.00000 0.00000 0.00000 0.00001 1.90047 A24 1.90047 0.00000 0.00000 0.00000 0.00001 1.90048 A25 1.91058 0.00000 0.00000 0.00003 0.00003 1.91061 A26 1.91058 0.00000 0.00000 0.00003 0.00003 1.91061 A27 1.91060 0.00000 0.00000 0.00003 0.00003 1.91063 A28 1.91066 0.00000 0.00000 -0.00003 -0.00003 1.91063 A29 1.91069 0.00000 0.00000 -0.00003 -0.00003 1.91066 A30 1.91069 0.00000 0.00000 -0.00003 -0.00003 1.91066 D1 -1.04715 0.00000 0.00000 -0.00002 -0.00003 -1.04718 D2 1.04721 0.00000 0.00000 -0.00002 -0.00003 1.04719 D3 -3.14156 0.00000 0.00000 -0.00002 -0.00003 -3.14159 D4 1.04723 0.00000 0.00000 -0.00002 -0.00003 1.04720 D5 -3.14159 0.00000 0.00000 -0.00002 -0.00003 3.14157 D6 -1.04718 0.00000 0.00000 -0.00002 -0.00003 -1.04721 D7 -3.14154 0.00000 0.00000 -0.00002 -0.00003 -3.14156 D8 -1.04717 0.00000 0.00000 -0.00002 -0.00003 -1.04720 D9 1.04724 0.00000 0.00000 -0.00002 -0.00003 1.04721 D10 -1.04716 0.00000 0.00000 0.00000 0.00000 -1.04717 D11 -3.14148 0.00000 0.00001 -0.00004 -0.00004 -3.14152 D12 1.04719 0.00000 -0.00001 0.00004 0.00003 1.04722 D13 1.04721 0.00000 0.00000 0.00001 0.00001 1.04721 D14 -1.04711 0.00000 0.00001 -0.00003 -0.00003 -1.04714 D15 3.14156 0.00000 -0.00001 0.00005 0.00004 -3.14158 D16 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D17 1.04729 0.00000 0.00001 -0.00004 -0.00003 1.04726 D18 -1.04723 0.00000 -0.00001 0.00004 0.00004 -1.04719 D19 1.04719 0.00000 0.00000 0.00000 0.00000 1.04719 D20 3.14150 0.00000 -0.00001 0.00004 0.00004 3.14154 D21 -1.04717 0.00000 0.00000 -0.00004 -0.00003 -1.04720 D22 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14159 D23 -1.04727 0.00000 -0.00001 0.00004 0.00003 -1.04724 D24 1.04725 0.00000 0.00000 -0.00004 -0.00004 1.04721 D25 -1.04718 0.00000 0.00000 -0.00001 -0.00001 -1.04719 D26 1.04713 0.00000 -0.00001 0.00003 0.00003 1.04716 D27 -3.14154 0.00000 0.00001 -0.00005 -0.00004 -3.14158 D28 3.14159 0.00000 0.00000 0.00002 0.00002 -3.14157 D29 1.04724 0.00000 0.00001 -0.00002 -0.00001 1.04723 D30 -1.04726 0.00000 0.00000 0.00006 0.00006 -1.04720 D31 -1.04719 0.00000 0.00000 0.00002 0.00002 -1.04717 D32 -3.14153 0.00000 0.00001 -0.00002 -0.00002 -3.14155 D33 1.04715 0.00000 0.00000 0.00006 0.00005 1.04720 D34 1.04717 0.00000 0.00000 0.00003 0.00003 1.04720 D35 -1.04717 0.00000 0.00001 -0.00001 -0.00001 -1.04717 D36 3.14151 0.00000 0.00000 0.00007 0.00006 3.14158 Item Value Threshold Converged? Maximum Force 0.000013 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000090 0.000060 NO RMS Displacement 0.000031 0.000040 YES Predicted change in Energy=-2.123859D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.900515 -0.114143 0.000051 2 1 0 -3.253372 0.917328 0.001986 3 1 0 -3.253574 -0.628166 -0.894151 4 1 0 -3.253481 -0.631487 0.892372 5 6 0 -0.887989 0.599568 -1.231168 6 6 0 -0.887857 0.594977 1.233706 7 6 0 -0.888067 -1.537394 -0.002704 8 1 0 -1.256695 0.080021 -2.115808 9 1 0 -1.256501 1.625497 -1.219615 10 1 0 0.202117 0.593948 -1.221714 11 1 0 -1.256451 0.072127 2.116445 12 1 0 0.202249 0.589413 1.224104 13 1 0 -1.256385 1.620936 1.226024 14 1 0 0.202044 -1.526458 -0.002723 15 1 0 -1.256674 -2.043677 0.889626 16 1 0 -1.256741 -2.040350 -0.896886 17 7 0 -1.391084 -0.114261 -0.000029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090158 0.000000 3 H 1.090168 1.786509 0.000000 4 H 1.090168 1.786510 1.786526 0.000000 5 C 2.464862 2.686387 2.686429 3.408881 0.000000 6 C 2.464863 2.686392 3.408881 2.686429 2.464878 7 C 2.464873 3.408864 2.686447 2.686450 2.464899 8 H 2.686392 3.028672 2.445711 3.680020 1.090165 9 H 2.686395 2.445671 3.028734 3.680000 1.090167 10 H 3.408876 3.680003 3.680036 4.232283 1.090162 11 H 2.686404 3.028695 3.680027 2.445722 3.408881 12 H 3.408877 3.680002 4.232283 3.680043 2.686463 13 H 2.686387 2.445667 3.679995 3.028717 2.686392 14 H 3.408887 4.232258 3.680063 3.680057 2.686491 15 H 2.686383 3.679980 3.028719 2.445716 3.408876 16 H 2.686404 3.679996 2.445734 3.028748 2.686427 17 N 1.509432 2.128919 2.128949 2.128950 1.509423 6 7 8 9 10 6 C 0.000000 7 C 2.464896 0.000000 8 H 3.408880 2.686471 0.000000 9 H 2.686383 3.408885 1.786521 0.000000 10 H 2.686472 2.686468 1.786521 1.786523 0.000000 11 H 1.090165 2.686458 4.232260 3.679979 3.680085 12 H 1.090162 2.686476 3.680083 3.028726 2.445822 13 H 1.090167 3.408882 3.679980 2.445642 3.028755 14 H 2.686471 1.090165 3.028831 3.680081 2.445825 15 H 2.686430 1.090159 3.680044 4.232225 3.680067 16 H 3.408877 1.090159 2.445761 3.680026 3.028747 17 N 1.509423 1.509417 2.128926 2.128910 2.128935 11 12 13 14 15 11 H 0.000000 12 H 1.786522 0.000000 13 H 1.786521 1.786521 0.000000 14 H 3.028787 2.445816 3.680071 0.000000 15 H 2.445754 3.028778 3.680020 1.786522 0.000000 16 H 3.680044 3.680068 4.232229 1.786523 1.786515 17 N 2.128927 2.128936 2.128910 2.128934 2.128896 16 17 16 H 0.000000 17 N 2.128901 0.000000 Symmetry turned off by external request. Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6174892 4.6174494 4.6174115 Standard basis: 6-31G(d,p) (6D, 7F) 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0903634842 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 135 RedAO= T EigKep= 6.01D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000013 0.000000 -0.000002 Rot= 1.000000 0.000001 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=43473599. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181273221 A.U. after 6 cycles NFock= 6 Conv=0.52D-09 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001415 -0.000000003 -0.000000002 2 1 0.000000539 -0.000000362 -0.000000051 3 1 0.000000539 0.000000129 0.000000323 4 1 0.000000542 0.000000225 -0.000000298 5 6 0.000000047 -0.000000537 0.000000953 6 6 0.000000044 -0.000000541 -0.000000934 7 6 0.000000050 0.000001085 -0.000000004 8 1 0.000000266 0.000000287 -0.000000361 9 1 0.000000235 0.000000201 -0.000000421 10 1 -0.000000378 0.000000213 -0.000000333 11 1 0.000000239 0.000000250 0.000000399 12 1 -0.000000405 0.000000202 0.000000342 13 1 0.000000245 0.000000170 0.000000430 14 1 -0.000000383 -0.000000393 -0.000000054 15 1 0.000000296 -0.000000439 -0.000000039 16 1 0.000000204 -0.000000474 0.000000056 17 7 -0.000000664 -0.000000012 -0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001415 RMS 0.000000439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000595 RMS 0.000000296 Search for a local minimum. Step number 7 out of a maximum of 92 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= -2.13D-09 DEPred=-2.12D-09 R= 1.01D+00 Trust test= 1.01D+00 RLast= 2.26D-04 DXMaxT set to 5.05D-01 ITU= 0 0 0 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00232 0.04734 Eigenvalues --- 0.04734 0.05200 0.05823 0.05823 0.05823 Eigenvalues --- 0.05823 0.05823 0.05823 0.05823 0.05826 Eigenvalues --- 0.12628 0.14165 0.14384 0.14384 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16691 0.28947 Eigenvalues --- 0.30946 0.30949 0.31761 0.31855 0.31856 Eigenvalues --- 0.31904 0.31906 0.31926 0.31926 0.31926 Eigenvalues --- 0.31927 0.31927 0.32189 0.33184 0.34539 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.70026003D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.00912 -0.00530 -0.00886 0.00460 0.00044 Iteration 1 RMS(Cart)= 0.00000719 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 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R2 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R3 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R4 2.85241 0.00000 0.00000 0.00000 0.00000 2.85241 R5 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R6 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R7 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R8 2.85240 0.00000 0.00000 0.00000 0.00000 2.85240 R9 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R10 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R11 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R12 2.85240 0.00000 0.00000 0.00000 0.00000 2.85240 R13 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R14 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R15 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R16 2.85239 0.00000 0.00000 0.00000 0.00000 2.85238 A1 1.92065 0.00000 0.00000 0.00000 0.00000 1.92065 A2 1.92065 0.00000 0.00000 0.00000 0.00000 1.92065 A3 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A4 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A5 1.90051 0.00000 0.00000 0.00000 0.00000 1.90051 A6 1.90052 0.00000 0.00000 0.00000 0.00000 1.90051 A7 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A8 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A9 1.90050 0.00000 0.00000 0.00000 0.00000 1.90050 A10 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A11 1.90047 0.00000 0.00000 0.00000 0.00000 1.90048 A12 1.90051 0.00000 0.00000 0.00000 0.00000 1.90051 A13 1.92067 0.00000 0.00000 0.00000 0.00000 1.92066 A14 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A15 1.90050 0.00000 0.00000 0.00000 0.00000 1.90050 A16 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A17 1.90051 0.00000 0.00000 0.00000 0.00000 1.90052 A18 1.90047 0.00000 0.00000 0.00000 0.00000 1.90048 A19 1.92067 0.00000 0.00000 0.00000 0.00000 1.92067 A20 1.92067 0.00000 0.00000 0.00000 0.00000 1.92067 A21 1.90052 0.00000 0.00000 0.00000 0.00000 1.90052 A22 1.92067 0.00000 0.00000 0.00000 0.00000 1.92066 A23 1.90047 0.00000 0.00000 0.00000 0.00000 1.90047 A24 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A25 1.91061 0.00000 0.00000 0.00000 0.00000 1.91061 A26 1.91061 0.00000 0.00000 0.00000 0.00000 1.91061 A27 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A28 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A29 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 D1 -1.04718 0.00000 0.00000 0.00001 0.00001 -1.04716 D2 1.04719 0.00000 0.00000 0.00001 0.00001 1.04720 D3 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D4 1.04720 0.00000 0.00000 0.00001 0.00001 1.04722 D5 3.14157 0.00000 0.00000 0.00001 0.00001 3.14158 D6 -1.04721 0.00000 0.00000 0.00001 0.00001 -1.04719 D7 -3.14156 0.00000 0.00000 0.00001 0.00001 -3.14155 D8 -1.04720 0.00000 0.00000 0.00001 0.00001 -1.04718 D9 1.04721 0.00000 0.00000 0.00001 0.00001 1.04722 D10 -1.04717 0.00000 0.00000 0.00000 0.00000 -1.04717 D11 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D12 1.04722 0.00000 0.00000 0.00000 0.00000 1.04722 D13 1.04721 0.00000 0.00000 0.00000 0.00000 1.04721 D14 -1.04714 0.00000 0.00000 0.00000 0.00000 -1.04714 D15 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D16 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D17 1.04726 0.00000 0.00000 0.00000 0.00000 1.04726 D18 -1.04719 0.00000 0.00000 0.00000 0.00000 -1.04719 D19 1.04719 0.00000 0.00000 0.00000 0.00000 1.04719 D20 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D21 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D22 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14158 D23 -1.04724 0.00000 0.00000 0.00000 0.00000 -1.04723 D24 1.04721 0.00000 0.00000 0.00000 0.00000 1.04721 D25 -1.04719 0.00000 0.00000 0.00000 0.00000 -1.04719 D26 1.04716 0.00000 0.00000 0.00000 0.00000 1.04716 D27 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D28 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D29 1.04723 0.00000 0.00000 -0.00002 -0.00002 1.04722 D30 -1.04720 0.00000 0.00000 -0.00001 -0.00001 -1.04721 D31 -1.04717 0.00000 0.00000 -0.00001 -0.00001 -1.04719 D32 -3.14155 0.00000 0.00000 -0.00001 -0.00002 -3.14157 D33 1.04720 0.00000 0.00000 -0.00001 -0.00001 1.04719 D34 1.04720 0.00000 0.00000 -0.00001 -0.00001 1.04719 D35 -1.04717 0.00000 0.00000 -0.00002 -0.00001 -1.04719 D36 3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14157 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000028 0.000060 YES RMS Displacement 0.000007 0.000040 YES Predicted change in Energy=-2.455945D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0902 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0902 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0902 -DE/DX = 0.0 ! ! R4 R(1,17) 1.5094 -DE/DX = 0.0 ! ! R5 R(5,8) 1.0902 -DE/DX = 0.0 ! ! R6 R(5,9) 1.0902 -DE/DX = 0.0 ! ! R7 R(5,10) 1.0902 -DE/DX = 0.0 ! ! R8 R(5,17) 1.5094 -DE/DX = 0.0 ! ! R9 R(6,11) 1.0902 -DE/DX = 0.0 ! ! R10 R(6,12) 1.0902 -DE/DX = 0.0 ! ! R11 R(6,13) 1.0902 -DE/DX = 0.0 ! ! R12 R(6,17) 1.5094 -DE/DX = 0.0 ! ! R13 R(7,14) 1.0902 -DE/DX = 0.0 ! ! R14 R(7,15) 1.0902 -DE/DX = 0.0 ! ! R15 R(7,16) 1.0902 -DE/DX = 0.0 ! ! R16 R(7,17) 1.5094 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.0449 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.045 -DE/DX = 0.0 ! ! A3 A(2,1,17) 108.8897 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.0457 -DE/DX = 0.0 ! ! A5 A(3,1,17) 108.8915 -DE/DX = 0.0 ! ! A6 A(4,1,17) 108.8916 -DE/DX = 0.0 ! ! A7 A(8,5,9) 110.0456 -DE/DX = 0.0 ! ! A8 A(8,5,10) 110.046 -DE/DX = 0.0 ! ! A9 A(8,5,17) 108.8905 -DE/DX = 0.0 ! ! A10 A(9,5,10) 110.0459 -DE/DX = 0.0 ! ! A11 A(9,5,17) 108.8891 -DE/DX = 0.0 ! ! A12 A(10,5,17) 108.8913 -DE/DX = 0.0 ! ! A13 A(11,6,12) 110.046 -DE/DX = 0.0 ! ! A14 A(11,6,13) 110.0456 -DE/DX = 0.0 ! ! A15 A(11,6,17) 108.8905 -DE/DX = 0.0 ! ! A16 A(12,6,13) 110.0458 -DE/DX = 0.0 ! ! A17 A(12,6,17) 108.8914 -DE/DX = 0.0 ! ! A18 A(13,6,17) 108.8891 -DE/DX = 0.0 ! ! A19 A(14,7,15) 110.0463 -DE/DX = 0.0 ! ! A20 A(14,7,16) 110.0464 -DE/DX = 0.0 ! ! A21 A(14,7,17) 108.8915 -DE/DX = 0.0 ! ! A22 A(15,7,16) 110.0461 -DE/DX = 0.0 ! ! A23 A(15,7,17) 108.8889 -DE/DX = 0.0 ! ! A24 A(16,7,17) 108.8893 -DE/DX = 0.0 ! ! A25 A(1,17,5) 109.4697 -DE/DX = 0.0 ! ! A26 A(1,17,6) 109.4698 -DE/DX = 0.0 ! ! A27 A(1,17,7) 109.4708 -DE/DX = 0.0 ! ! A28 A(5,17,6) 109.4713 -DE/DX = 0.0 ! ! A29 A(5,17,7) 109.473 -DE/DX = 0.0 ! ! A30 A(6,17,7) 109.4728 -DE/DX = 0.0 ! ! D1 D(2,1,17,5) -59.9989 -DE/DX = 0.0 ! ! D2 D(2,1,17,6) 59.9994 -DE/DX = 0.0 ! ! D3 D(2,1,17,7) -179.9998 -DE/DX = 0.0 ! ! D4 D(3,1,17,5) 60.0004 -DE/DX = 0.0 ! ! D5 D(3,1,17,6) 179.9987 -DE/DX = 0.0 ! ! D6 D(3,1,17,7) -60.0006 -DE/DX = 0.0 ! ! D7 D(4,1,17,5) -179.9983 -DE/DX = 0.0 ! ! D8 D(4,1,17,6) -60.0 -DE/DX = 0.0 ! ! D9 D(4,1,17,7) 60.0008 -DE/DX = 0.0 ! ! D10 D(8,5,17,1) -59.9982 -DE/DX = 0.0 ! ! D11 D(8,5,17,6) -179.9956 -DE/DX = 0.0 ! ! D12 D(8,5,17,7) 60.0014 -DE/DX = 0.0 ! ! D13 D(9,5,17,1) 60.0009 -DE/DX = 0.0 ! ! D14 D(9,5,17,6) -59.9965 -DE/DX = 0.0 ! ! D15 D(9,5,17,7) -179.9995 -DE/DX = 0.0 ! ! D16 D(10,5,17,1) -179.9991 -DE/DX = 0.0 ! ! D17 D(10,5,17,6) 60.0035 -DE/DX = 0.0 ! ! D18 D(10,5,17,7) -59.9995 -DE/DX = 0.0 ! ! D19 D(11,6,17,1) 59.9994 -DE/DX = 0.0 ! ! D20 D(11,6,17,5) 179.9967 -DE/DX = 0.0 ! ! D21 D(11,6,17,7) -60.0002 -DE/DX = 0.0 ! ! D22 D(12,6,17,1) -179.9996 -DE/DX = 0.0 ! ! D23 D(12,6,17,5) -60.0023 -DE/DX = 0.0 ! ! D24 D(12,6,17,7) 60.0009 -DE/DX = 0.0 ! ! D25 D(13,6,17,1) -59.9997 -DE/DX = 0.0 ! ! D26 D(13,6,17,5) 59.9976 -DE/DX = 0.0 ! ! D27 D(13,6,17,7) -179.9993 -DE/DX = 0.0 ! ! D28 D(14,7,17,1) -179.999 -DE/DX = 0.0 ! ! D29 D(14,7,17,5) 60.002 -DE/DX = 0.0 ! ! D30 D(14,7,17,6) -60.0 -DE/DX = 0.0 ! ! D31 D(15,7,17,1) -59.9986 -DE/DX = 0.0 ! ! D32 D(15,7,17,5) -179.9976 -DE/DX = 0.0 ! ! D33 D(15,7,17,6) 60.0003 -DE/DX = 0.0 ! ! D34 D(16,7,17,1) 60.0003 -DE/DX = 0.0 ! ! D35 D(16,7,17,5) -59.9987 -DE/DX = 0.0 ! ! D36 D(16,7,17,6) 179.9992 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.900515 -0.114143 0.000051 2 1 0 -3.253372 0.917328 0.001986 3 1 0 -3.253574 -0.628166 -0.894151 4 1 0 -3.253481 -0.631487 0.892372 5 6 0 -0.887989 0.599568 -1.231168 6 6 0 -0.887857 0.594977 1.233706 7 6 0 -0.888067 -1.537394 -0.002704 8 1 0 -1.256695 0.080021 -2.115808 9 1 0 -1.256501 1.625497 -1.219615 10 1 0 0.202117 0.593948 -1.221714 11 1 0 -1.256451 0.072127 2.116445 12 1 0 0.202249 0.589413 1.224104 13 1 0 -1.256385 1.620936 1.226024 14 1 0 0.202044 -1.526458 -0.002723 15 1 0 -1.256674 -2.043677 0.889626 16 1 0 -1.256741 -2.040350 -0.896886 17 7 0 -1.391084 -0.114261 -0.000029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090158 0.000000 3 H 1.090168 1.786509 0.000000 4 H 1.090168 1.786510 1.786526 0.000000 5 C 2.464862 2.686387 2.686429 3.408881 0.000000 6 C 2.464863 2.686392 3.408881 2.686429 2.464878 7 C 2.464873 3.408864 2.686447 2.686450 2.464899 8 H 2.686392 3.028672 2.445711 3.680020 1.090165 9 H 2.686395 2.445671 3.028734 3.680000 1.090167 10 H 3.408876 3.680003 3.680036 4.232283 1.090162 11 H 2.686404 3.028695 3.680027 2.445722 3.408881 12 H 3.408877 3.680002 4.232283 3.680043 2.686463 13 H 2.686387 2.445667 3.679995 3.028717 2.686392 14 H 3.408887 4.232258 3.680063 3.680057 2.686491 15 H 2.686383 3.679980 3.028719 2.445716 3.408876 16 H 2.686404 3.679996 2.445734 3.028748 2.686427 17 N 1.509432 2.128919 2.128949 2.128950 1.509423 6 7 8 9 10 6 C 0.000000 7 C 2.464896 0.000000 8 H 3.408880 2.686471 0.000000 9 H 2.686383 3.408885 1.786521 0.000000 10 H 2.686472 2.686468 1.786521 1.786523 0.000000 11 H 1.090165 2.686458 4.232260 3.679979 3.680085 12 H 1.090162 2.686476 3.680083 3.028726 2.445822 13 H 1.090167 3.408882 3.679980 2.445642 3.028755 14 H 2.686471 1.090165 3.028831 3.680081 2.445825 15 H 2.686430 1.090159 3.680044 4.232225 3.680067 16 H 3.408877 1.090159 2.445761 3.680026 3.028747 17 N 1.509423 1.509417 2.128926 2.128910 2.128935 11 12 13 14 15 11 H 0.000000 12 H 1.786522 0.000000 13 H 1.786521 1.786521 0.000000 14 H 3.028787 2.445816 3.680071 0.000000 15 H 2.445754 3.028778 3.680020 1.786522 0.000000 16 H 3.680044 3.680068 4.232229 1.786523 1.786515 17 N 2.128927 2.128936 2.128910 2.128934 2.128896 16 17 16 H 0.000000 17 N 2.128901 0.000000 Symmetry turned off by external request. Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6174892 4.6174494 4.6174115 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.64880 -10.41434 -10.41434 -10.41434 -10.41432 Alpha occ. eigenvalues -- -1.19645 -0.92556 -0.92556 -0.92555 -0.80746 Alpha occ. eigenvalues -- -0.69896 -0.69896 -0.69896 -0.62247 -0.62247 Alpha occ. eigenvalues -- -0.58035 -0.58035 -0.58035 -0.57934 -0.57934 Alpha occ. eigenvalues -- -0.57934 Alpha virt. eigenvalues -- -0.13302 -0.06862 -0.06663 -0.06663 -0.06662 Alpha virt. eigenvalues -- -0.02631 -0.02631 -0.02631 -0.01162 -0.01162 Alpha virt. eigenvalues -- -0.00425 -0.00425 -0.00425 0.03887 0.03887 Alpha virt. eigenvalues -- 0.03887 0.29165 0.29165 0.29165 0.29680 Alpha virt. eigenvalues -- 0.29680 0.37132 0.44844 0.44844 0.44844 Alpha virt. eigenvalues -- 0.54824 0.54825 0.54825 0.62479 0.62480 Alpha virt. eigenvalues -- 0.62481 0.67851 0.67852 0.67852 0.67968 Alpha virt. eigenvalues -- 0.73003 0.73119 0.73119 0.73119 0.73826 Alpha virt. eigenvalues -- 0.73826 0.77916 0.77916 0.77916 1.03590 Alpha virt. eigenvalues -- 1.03590 1.27494 1.27495 1.27497 1.30285 Alpha virt. eigenvalues -- 1.30285 1.30285 1.58820 1.61879 1.61880 Alpha virt. eigenvalues -- 1.61881 1.63902 1.63902 1.69275 1.69276 Alpha virt. eigenvalues -- 1.69278 1.82226 1.82226 1.82227 1.83660 Alpha virt. eigenvalues -- 1.86856 1.86858 1.86859 1.90598 1.91320 Alpha virt. eigenvalues -- 1.91321 1.91321 1.92364 1.92365 2.10497 Alpha virt. eigenvalues -- 2.10498 2.10499 2.21820 2.21821 2.21821 Alpha virt. eigenvalues -- 2.40721 2.40721 2.44140 2.44141 2.44142 Alpha virt. eigenvalues -- 2.47239 2.47842 2.47842 2.47843 2.66409 Alpha virt. eigenvalues -- 2.66409 2.66409 2.71266 2.71267 2.75276 Alpha virt. eigenvalues -- 2.75277 2.75277 2.95984 3.03761 3.03761 Alpha virt. eigenvalues -- 3.03761 3.20524 3.20525 3.20525 3.23326 Alpha virt. eigenvalues -- 3.23327 3.23328 3.32453 3.32453 3.96324 Alpha virt. eigenvalues -- 4.31130 4.33175 4.33175 4.33176 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928721 0.390122 0.390120 0.390120 -0.045927 -0.045927 2 H 0.390122 0.499897 -0.023037 -0.023036 -0.002990 -0.002990 3 H 0.390120 -0.023037 0.499894 -0.023036 -0.002990 0.003862 4 H 0.390120 -0.023036 -0.023036 0.499894 0.003862 -0.002990 5 C -0.045927 -0.002990 -0.002990 0.003862 4.928703 -0.045925 6 C -0.045927 -0.002990 0.003862 -0.002990 -0.045925 4.928703 7 C -0.045925 0.003862 -0.002990 -0.002990 -0.045923 -0.045923 8 H -0.002990 -0.000389 0.003156 0.000010 0.390122 0.003862 9 H -0.002990 0.003156 -0.000389 0.000010 0.390122 -0.002990 10 H 0.003862 0.000010 0.000010 -0.000192 0.390122 -0.002989 11 H -0.002990 -0.000389 0.000010 0.003156 0.003862 0.390122 12 H 0.003862 0.000010 -0.000192 0.000010 -0.002989 0.390122 13 H -0.002990 0.003156 0.000010 -0.000389 -0.002990 0.390122 14 H 0.003862 -0.000192 0.000010 0.000010 -0.002990 -0.002990 15 H -0.002990 0.000010 -0.000389 0.003156 0.003862 -0.002990 16 H -0.002990 0.000010 0.003156 -0.000389 -0.002990 0.003862 17 N 0.240689 -0.028839 -0.028838 -0.028838 0.240685 0.240685 7 8 9 10 11 12 1 C -0.045925 -0.002990 -0.002990 0.003862 -0.002990 0.003862 2 H 0.003862 -0.000389 0.003156 0.000010 -0.000389 0.000010 3 H -0.002990 0.003156 -0.000389 0.000010 0.000010 -0.000192 4 H -0.002990 0.000010 0.000010 -0.000192 0.003156 0.000010 5 C -0.045923 0.390122 0.390122 0.390122 0.003862 -0.002989 6 C -0.045923 0.003862 -0.002990 -0.002989 0.390122 0.390122 7 C 4.928680 -0.002990 0.003862 -0.002989 -0.002990 -0.002989 8 H -0.002990 0.499896 -0.023037 -0.023036 -0.000192 0.000010 9 H 0.003862 -0.023037 0.499901 -0.023036 0.000010 -0.000389 10 H -0.002989 -0.023036 -0.023036 0.499893 0.000010 0.003155 11 H -0.002990 -0.000192 0.000010 0.000010 0.499896 -0.023036 12 H -0.002989 0.000010 -0.000389 0.003155 -0.023036 0.499893 13 H 0.003862 0.000010 0.003156 -0.000389 -0.023037 -0.023036 14 H 0.390122 -0.000389 0.000010 0.003155 -0.000389 0.003155 15 H 0.390123 0.000010 -0.000192 0.000010 0.003156 -0.000389 16 H 0.390123 0.003156 0.000010 -0.000389 0.000010 0.000010 17 N 0.240682 -0.028838 -0.028840 -0.028838 -0.028838 -0.028838 13 14 15 16 17 1 C -0.002990 0.003862 -0.002990 -0.002990 0.240689 2 H 0.003156 -0.000192 0.000010 0.000010 -0.028839 3 H 0.000010 0.000010 -0.000389 0.003156 -0.028838 4 H -0.000389 0.000010 0.003156 -0.000389 -0.028838 5 C -0.002990 -0.002990 0.003862 -0.002990 0.240685 6 C 0.390122 -0.002990 -0.002990 0.003862 0.240685 7 C 0.003862 0.390122 0.390123 0.390123 0.240682 8 H 0.000010 -0.000389 0.000010 0.003156 -0.028838 9 H 0.003156 0.000010 -0.000192 0.000010 -0.028840 10 H -0.000389 0.003155 0.000010 -0.000389 -0.028838 11 H -0.023037 -0.000389 0.003156 0.000010 -0.028838 12 H -0.023036 0.003155 -0.000389 0.000010 -0.028838 13 H 0.499901 0.000010 0.000010 -0.000192 -0.028840 14 H 0.000010 0.499896 -0.023037 -0.023036 -0.028838 15 H 0.000010 -0.023037 0.499902 -0.023037 -0.028840 16 H -0.000192 -0.023036 -0.023037 0.499901 -0.028839 17 N -0.028840 -0.028838 -0.028840 -0.028839 6.780350 Mulliken charges: 1 1 C -0.195640 2 H 0.181628 3 H 0.181631 4 H 0.181631 5 C -0.195626 6 C -0.195626 7 C -0.195609 8 H 0.181628 9 H 0.181625 10 H 0.181629 11 H 0.181628 12 H 0.181629 13 H 0.181625 14 H 0.181628 15 H 0.181623 16 H 0.181623 17 N -0.397027 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349249 5 C 0.349257 6 C 0.349256 7 C 0.349265 17 N -0.397027 Electronic spatial extent (au): = 739.3248 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.6818 Y= -0.5487 Z= -0.0001 Tot= 6.7043 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.5425 YY= -25.7751 ZZ= -25.8377 XY= 0.7634 XZ= 0.0002 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.1759 YY= -3.0567 ZZ= -3.1193 XY= 0.7634 XZ= 0.0002 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 93.7601 YYY= 8.0436 ZZZ= 0.0066 XYY= 36.4252 XXY= 1.8899 XXZ= 0.0006 XZZ= 36.5121 YZZ= 3.7568 YYZ= -0.0038 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -444.0081 YYYY= -173.1766 ZZZZ= -171.5195 XXXY= -10.7123 XXXZ= -0.0040 YYYX= -15.8958 YYYZ= 0.0017 ZZZX= 0.0164 ZZZY= -0.0014 XXYY= -112.1645 XXZZ= -111.9459 YYZZ= -57.6961 XXYZ= 0.0003 YYXZ= -0.0198 ZZXY= -0.7788 N-N= 2.130903634842D+02 E-N=-9.116413945037D+02 KE= 2.120121082633D+02 1\1\GINC-CX1-15-35-1\FOpt\RB3LYP\6-31G(d,p)\C4H12N1(1+)\SCAN-USER-1\02 -Mar-2014\0\\# opt=tight b3lyp/6-31g(d,p) nosymm geom=connectivity int =ultrafine scf=conver=9\\Title Card Required\\1,1\C,-2.900515458,-0.11 41434402,0.0000509112\H,-3.2533715956,0.9173283893,0.001986144\H,-3.25 35742466,-0.6281664408,-0.8941509657\H,-3.2534814454,-0.6314871455,0.8 923724249\C,-0.8879894331,0.5995676768,-1.2311681578\C,-0.8878570905,0 .5949765143,1.2337059369\C,-0.8880667851,-1.5373940563,-0.0027041568\H ,-1.2566950778,0.0800211404,-2.1158078801\H,-1.2565005281,1.6254970973 ,-1.219614517\H,0.2021174164,0.5939484626,-1.2217142224\H,-1.256450674 5,0.0721274803,2.1164447007\H,0.202248675,0.5894130633,1.2241038516\H, -1.2563853949,1.6209359379,1.226023542\H,0.2020435739,-1.5264577697,-0 .0027232826\H,-1.256674287,-2.043676717,0.8896257908\H,-1.2567405764,- 2.0403502941,-0.89688609\N,-1.3910836821,-0.1142610883,-0.0000293096\\ Version=ES64L-G09RevD.01\HF=-214.1812732\RMSD=5.152e-10\RMSF=4.393e-07 \Dipole=-0.0000118,0.0000084,-0.0000002\Quadrupole=4.5916578,-2.272565 6,-2.3190921,0.5675422,0.0001477,0.0000114\PG=C01 [X(C4H12N1)]\\@ THE FIRST AND LAST THING REQUIRED OF GENIUS IS THE LOVE OF TRUTH. -- GOETHE Job cpu time: 0 days 0 hours 15 minutes 5.9 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 2 07:24:27 2014.