Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/86307/Gau-18554.inp" -scrdir="/home/scan-user-1/run/86307/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 18555. 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 25-Jan-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6341128.cx1b/rwf -------------------------------------------------------------------- # opt=vtight b3lyp/6-31g(d,p) nosymm geom=connectivity int=ultrafine -------------------------------------------------------------------- 1/7=1,14=-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=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/7=1,14=-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=2,38=5/2; 7/30=1/1,2,3,16; 1/7=1,14=-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; ----------------------- [N(CH3)4]+ optimisation ----------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N 0.09852 0.37681 0. C 0.60799 1.09797 1.24885 H 0.23619 2.12365 1.23168 H 0.23432 0.57204 2.12873 H 1.6989 1.08805 1.23388 C 0.6083 -1.0653 0.00007 H 0.23609 -1.5642 0.8962 H 0.23571 -1.56441 -0.89579 H 1.69917 -1.04633 -0.00017 C -1.43099 0.3774 -0.00005 H -1.77585 1.41252 0.00013 H -1.77697 -0.13969 -0.89634 H -1.77703 -0.14003 0.89601 C 0.60807 1.09789 -1.24886 H 1.69899 1.08875 -1.23337 H 0.2352 0.5714 -2.12874 H 0.23554 2.12331 -1.23222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5295 estimate D2E/DX2 ! ! R2 R(1,6) 1.5296 estimate D2E/DX2 ! ! R3 R(1,10) 1.5295 estimate D2E/DX2 ! ! R4 R(1,14) 1.5295 estimate D2E/DX2 ! ! R5 R(2,3) 1.0911 estimate D2E/DX2 ! ! R6 R(2,4) 1.0911 estimate D2E/DX2 ! ! R7 R(2,5) 1.0911 estimate D2E/DX2 ! ! R8 R(6,7) 1.0911 estimate D2E/DX2 ! ! R9 R(6,8) 1.0911 estimate D2E/DX2 ! ! R10 R(6,9) 1.091 estimate D2E/DX2 ! ! R11 R(10,11) 1.0911 estimate D2E/DX2 ! ! R12 R(10,12) 1.0911 estimate D2E/DX2 ! ! R13 R(10,13) 1.0911 estimate D2E/DX2 ! ! R14 R(14,15) 1.0911 estimate D2E/DX2 ! ! R15 R(14,16) 1.0911 estimate D2E/DX2 ! ! R16 R(14,17) 1.0911 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.4814 estimate D2E/DX2 ! ! A2 A(2,1,10) 109.4478 estimate D2E/DX2 ! ! A3 A(2,1,14) 109.4783 estimate D2E/DX2 ! ! A4 A(6,1,10) 109.4905 estimate D2E/DX2 ! ! A5 A(6,1,14) 109.4817 estimate D2E/DX2 ! ! A6 A(10,1,14) 109.4478 estimate D2E/DX2 ! ! A7 A(1,2,3) 108.4742 estimate D2E/DX2 ! ! A8 A(1,2,4) 108.4889 estimate D2E/DX2 ! ! A9 A(1,2,5) 108.5155 estimate D2E/DX2 ! ! A10 A(3,2,4) 110.4331 estimate D2E/DX2 ! ! A11 A(3,2,5) 110.4281 estimate D2E/DX2 ! ! A12 A(4,2,5) 110.4336 estimate D2E/DX2 ! ! A13 A(1,6,7) 108.5084 estimate D2E/DX2 ! ! A14 A(1,6,8) 108.5083 estimate D2E/DX2 ! ! A15 A(1,6,9) 108.4721 estimate D2E/DX2 ! ! A16 A(7,6,8) 110.4074 estimate D2E/DX2 ! ! A17 A(7,6,9) 110.4388 estimate D2E/DX2 ! ! A18 A(8,6,9) 110.4388 estimate D2E/DX2 ! ! A19 A(1,10,11) 108.4479 estimate D2E/DX2 ! ! A20 A(1,10,12) 108.4786 estimate D2E/DX2 ! ! A21 A(1,10,13) 108.4786 estimate D2E/DX2 ! ! A22 A(11,10,12) 110.4596 estimate D2E/DX2 ! ! A23 A(11,10,13) 110.4596 estimate D2E/DX2 ! ! A24 A(12,10,13) 110.4463 estimate D2E/DX2 ! ! A25 A(1,14,15) 108.5156 estimate D2E/DX2 ! ! A26 A(1,14,16) 108.489 estimate D2E/DX2 ! ! A27 A(1,14,17) 108.474 estimate D2E/DX2 ! ! A28 A(15,14,16) 110.4335 estimate D2E/DX2 ! ! A29 A(15,14,17) 110.4281 estimate D2E/DX2 ! ! A30 A(16,14,17) 110.4331 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 179.9432 estimate D2E/DX2 ! ! D2 D(6,1,2,4) -60.0681 estimate D2E/DX2 ! ! D3 D(6,1,2,5) 59.9451 estimate D2E/DX2 ! ! D4 D(10,1,2,3) -60.0414 estimate D2E/DX2 ! ! D5 D(10,1,2,4) 59.9473 estimate D2E/DX2 ! ! D6 D(10,1,2,5) 179.9605 estimate D2E/DX2 ! ! D7 D(14,1,2,3) 59.9198 estimate D2E/DX2 ! ! D8 D(14,1,2,4) 179.9086 estimate D2E/DX2 ! ! D9 D(14,1,2,5) -60.0782 estimate D2E/DX2 ! ! D10 D(2,1,6,7) 59.98 estimate D2E/DX2 ! ! D11 D(2,1,6,8) 179.9688 estimate D2E/DX2 ! ! D12 D(2,1,6,9) -60.0256 estimate D2E/DX2 ! ! D13 D(10,1,6,7) -60.0092 estimate D2E/DX2 ! ! D14 D(10,1,6,8) 59.9795 estimate D2E/DX2 ! ! D15 D(10,1,6,9) 179.9851 estimate D2E/DX2 ! ! D16 D(14,1,6,7) -179.9987 estimate D2E/DX2 ! ! D17 D(14,1,6,8) -60.0099 estimate D2E/DX2 ! ! D18 D(14,1,6,9) 59.9956 estimate D2E/DX2 ! ! D19 D(2,1,10,11) 59.9772 estimate D2E/DX2 ! ! D20 D(2,1,10,12) 179.9767 estimate D2E/DX2 ! ! D21 D(2,1,10,13) -60.0221 estimate D2E/DX2 ! ! D22 D(6,1,10,11) 179.9871 estimate D2E/DX2 ! ! D23 D(6,1,10,12) -60.0135 estimate D2E/DX2 ! ! D24 D(6,1,10,13) 59.9877 estimate D2E/DX2 ! ! D25 D(14,1,10,11) -60.0027 estimate D2E/DX2 ! ! D26 D(14,1,10,12) 59.9968 estimate D2E/DX2 ! ! D27 D(14,1,10,13) 179.9979 estimate D2E/DX2 ! ! D28 D(2,1,14,15) 60.0288 estimate D2E/DX2 ! ! D29 D(2,1,14,16) -179.9579 estimate D2E/DX2 ! ! D30 D(2,1,14,17) -59.9692 estimate D2E/DX2 ! ! D31 D(6,1,14,15) -59.9943 estimate D2E/DX2 ! ! D32 D(6,1,14,16) 60.019 estimate D2E/DX2 ! ! D33 D(6,1,14,17) -179.9924 estimate D2E/DX2 ! ! D34 D(10,1,14,15) 179.9901 estimate D2E/DX2 ! ! D35 D(10,1,14,16) -59.9967 estimate D2E/DX2 ! ! D36 D(10,1,14,17) 59.992 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 7 0 0.098518 0.376806 -0.000001 2 6 0 0.607985 1.097968 1.248853 3 1 0 0.236186 2.123649 1.231681 4 1 0 0.234321 0.572044 2.128729 5 1 0 1.698902 1.088050 1.233875 6 6 0 0.608296 -1.065296 0.000065 7 1 0 0.236085 -1.564196 0.896197 8 1 0 0.235708 -1.564409 -0.895792 9 1 0 1.699166 -1.046327 -0.000167 10 6 0 -1.430990 0.377397 -0.000054 11 1 0 -1.775846 1.412516 0.000132 12 1 0 -1.776968 -0.139690 -0.896335 13 1 0 -1.777031 -0.140032 0.896005 14 6 0 0.608072 1.097891 -1.248863 15 1 0 1.698988 1.088748 -1.233365 16 1 0 0.235197 0.571399 -2.128736 17 1 0 0.235542 2.123314 -1.232222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.529466 0.000000 3 H 2.141834 1.091124 0.000000 4 H 2.141974 1.091056 1.792255 0.000000 5 H 2.142323 1.091065 1.792208 1.792212 0.000000 6 C 1.529553 2.497836 3.438708 2.711448 2.710832 7 H 2.142332 2.711050 3.703073 2.466305 3.047666 8 H 2.142330 3.438945 4.257689 3.702993 3.702966 9 H 2.141817 2.710854 3.702230 3.049114 2.465446 10 C 1.529508 2.497281 2.710358 2.709772 3.438580 11 H 2.141480 2.709409 2.463878 3.045996 3.701523 12 H 2.141875 3.438260 3.701884 3.701738 4.257559 13 H 2.141876 2.710249 3.047946 2.464183 3.701952 14 C 1.529466 2.497716 2.709904 3.438653 2.711825 15 H 2.142324 2.711416 3.047501 3.703499 2.467240 16 H 2.141976 3.438656 3.701606 4.257465 3.703581 17 H 2.141830 2.710310 2.463903 3.701680 3.048742 6 7 8 9 10 6 C 0.000000 7 H 1.091098 0.000000 8 H 1.091098 1.791989 0.000000 9 H 1.091035 1.792279 1.792279 0.000000 10 C 2.498009 2.711492 2.711243 3.438730 0.000000 11 H 3.438559 3.702920 3.702852 4.256949 1.091053 12 H 2.711045 3.048733 2.465905 3.702515 1.091054 13 H 2.710831 2.465944 3.048033 3.702491 1.091054 14 C 2.497839 3.438948 2.711301 2.710609 2.497280 15 H 2.711248 3.703138 3.048670 2.465628 3.438581 16 H 2.711045 3.702835 2.466136 3.048122 2.710185 17 H 3.438708 4.257687 3.703037 3.702267 2.709943 11 12 13 14 15 11 H 0.000000 12 H 1.792484 0.000000 13 H 1.792483 1.792340 0.000000 14 C 2.709620 2.710037 3.438260 0.000000 15 H 3.701461 3.702016 4.257561 1.091064 0.000000 16 H 3.046941 2.464400 3.701926 1.091057 1.792212 17 H 2.463658 3.046999 3.701694 1.091122 1.792206 16 17 16 H 0.000000 17 H 1.792255 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): 4.5191469 4.5183983 4.5172897 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 211.1314159010 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= 6.26D-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=43473329. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.180462954 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0109 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.64715 -10.41502 -10.41501 -10.41501 -10.41500 Alpha occ. eigenvalues -- -1.18270 -0.92034 -0.92032 -0.92028 -0.80600 Alpha occ. eigenvalues -- -0.69317 -0.69312 -0.69308 -0.62089 -0.62089 Alpha occ. eigenvalues -- -0.58109 -0.58106 -0.58104 -0.57648 -0.57645 Alpha occ. eigenvalues -- -0.57641 Alpha virt. eigenvalues -- -0.13551 -0.07484 -0.06805 -0.06799 -0.06797 Alpha virt. eigenvalues -- -0.02923 -0.02921 -0.02918 -0.01000 -0.00992 Alpha virt. eigenvalues -- -0.00736 -0.00735 -0.00735 0.03807 0.03812 Alpha virt. eigenvalues -- 0.03813 0.28964 0.28969 0.28972 0.29584 Alpha virt. eigenvalues -- 0.29588 0.36249 0.44733 0.44740 0.44742 Alpha virt. eigenvalues -- 0.54697 0.54699 0.54707 0.62446 0.62449 Alpha virt. eigenvalues -- 0.62469 0.67200 0.67748 0.67754 0.67757 Alpha virt. eigenvalues -- 0.72871 0.73246 0.73248 0.73249 0.74101 Alpha virt. eigenvalues -- 0.74105 0.77906 0.77909 0.77917 1.03887 Alpha virt. eigenvalues -- 1.03889 1.26304 1.26329 1.26361 1.29764 Alpha virt. eigenvalues -- 1.29766 1.29767 1.57480 1.60204 1.60208 Alpha virt. eigenvalues -- 1.60210 1.64038 1.64055 1.68133 1.68149 Alpha virt. eigenvalues -- 1.68174 1.82193 1.82206 1.82209 1.83536 Alpha virt. eigenvalues -- 1.86006 1.86014 1.86029 1.90356 1.90938 Alpha virt. eigenvalues -- 1.90942 1.90954 1.91343 1.91360 2.11010 Alpha virt. eigenvalues -- 2.11025 2.11027 2.21743 2.21764 2.21766 Alpha virt. eigenvalues -- 2.40109 2.40117 2.43712 2.43720 2.43728 Alpha virt. eigenvalues -- 2.45759 2.47038 2.47072 2.47072 2.66104 Alpha virt. eigenvalues -- 2.66110 2.66117 2.69920 2.69935 2.73526 Alpha virt. eigenvalues -- 2.73530 2.73551 2.95660 3.03782 3.03782 Alpha virt. eigenvalues -- 3.03802 3.20453 3.20457 3.20461 3.23027 Alpha virt. eigenvalues -- 3.23038 3.23043 3.31114 3.31125 3.93361 Alpha virt. eigenvalues -- 4.29738 4.32624 4.32638 4.32644 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.804515 0.236206 -0.028381 -0.028366 -0.028342 0.236183 2 C 0.236206 4.922385 0.389591 0.389599 0.389592 -0.043051 3 H -0.028381 0.389591 0.499941 -0.023042 -0.023044 0.003578 4 H -0.028366 0.389599 -0.023042 0.499865 -0.023040 -0.002705 5 H -0.028342 0.389592 -0.023044 -0.023040 0.499814 -0.002705 6 C 0.236183 -0.043051 0.003578 -0.002705 -0.002705 4.922292 7 H -0.028339 -0.002703 0.000004 0.003037 -0.000357 0.389587 8 H -0.028338 0.003574 -0.000176 0.000004 0.000005 0.389587 9 H -0.028379 -0.002711 0.000004 -0.000356 0.003044 0.389599 10 C 0.236153 -0.043104 -0.002719 -0.002714 0.003578 -0.043034 11 H -0.028409 -0.002713 0.003051 -0.000359 0.000005 0.003580 12 H -0.028376 0.003581 0.000004 0.000005 -0.000176 -0.002705 13 H -0.028375 -0.002715 -0.000357 0.003049 0.000004 -0.002703 14 C 0.236206 -0.043063 -0.002716 0.003578 -0.002700 -0.043051 15 H -0.028342 -0.002697 -0.000357 0.000004 0.003032 -0.002706 16 H -0.028366 0.003578 0.000005 -0.000176 0.000004 -0.002704 17 H -0.028381 -0.002719 0.003051 0.000005 -0.000356 0.003578 7 8 9 10 11 12 1 N -0.028339 -0.028338 -0.028379 0.236153 -0.028409 -0.028376 2 C -0.002703 0.003574 -0.002711 -0.043104 -0.002713 0.003581 3 H 0.000004 -0.000176 0.000004 -0.002719 0.003051 0.000004 4 H 0.003037 0.000004 -0.000356 -0.002714 -0.000359 0.000005 5 H -0.000357 0.000005 0.003044 0.003578 0.000005 -0.000176 6 C 0.389587 0.389587 0.389599 -0.043034 0.003580 -0.002705 7 H 0.499860 -0.023069 -0.023034 -0.002707 0.000004 -0.000356 8 H -0.023069 0.499860 -0.023034 -0.002705 0.000004 0.003041 9 H -0.023034 -0.023034 0.499868 0.003577 -0.000176 0.000004 10 C -0.002707 -0.002705 0.003577 4.922332 0.389614 0.389602 11 H 0.000004 0.000004 -0.000176 0.389614 0.499912 -0.023027 12 H -0.000356 0.003041 0.000004 0.389602 -0.023027 0.499858 13 H 0.003040 -0.000357 0.000004 0.389602 -0.023027 -0.023036 14 C 0.003574 -0.002706 -0.002707 -0.043104 -0.002717 -0.002711 15 H 0.000004 -0.000356 0.003043 0.003578 0.000004 0.000004 16 H 0.000004 0.003038 -0.000357 -0.002716 -0.000358 0.003048 17 H -0.000176 0.000004 0.000004 -0.002717 0.003052 -0.000358 13 14 15 16 17 1 N -0.028375 0.236206 -0.028342 -0.028366 -0.028381 2 C -0.002715 -0.043063 -0.002697 0.003578 -0.002719 3 H -0.000357 -0.002716 -0.000357 0.000005 0.003051 4 H 0.003049 0.003578 0.000004 -0.000176 0.000005 5 H 0.000004 -0.002700 0.003032 0.000004 -0.000356 6 C -0.002703 -0.043051 -0.002706 -0.002704 0.003578 7 H 0.003040 0.003574 0.000004 0.000004 -0.000176 8 H -0.000357 -0.002706 -0.000356 0.003038 0.000004 9 H 0.000004 -0.002707 0.003043 -0.000357 0.000004 10 C 0.389602 -0.043104 0.003578 -0.002716 -0.002717 11 H -0.023027 -0.002717 0.000004 -0.000358 0.003052 12 H -0.023036 -0.002711 0.000004 0.003048 -0.000358 13 H 0.499858 0.003581 -0.000176 0.000005 0.000005 14 C 0.003581 4.922384 0.389592 0.389599 0.389592 15 H -0.000176 0.389592 0.499814 -0.023040 -0.023044 16 H 0.000005 0.389599 -0.023040 0.499865 -0.023042 17 H 0.000005 0.389592 -0.023044 -0.023042 0.499942 Mulliken charges: 1 1 N -0.408867 2 C -0.192630 3 H 0.181562 4 H 0.181614 5 H 0.181644 6 C -0.192619 7 H 0.181626 8 H 0.181625 9 H 0.181607 10 C -0.192514 11 H 0.181563 12 H 0.181599 13 H 0.181599 14 C -0.192630 15 H 0.181645 16 H 0.181614 17 H 0.181562 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.408867 2 C 0.352191 6 C 0.352238 10 C 0.352247 14 C 0.352191 Electronic spatial extent (au): = 477.2793 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4727 Y= 1.8103 Z= 0.0000 Tot= 1.8710 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.6917 YY= -25.0498 ZZ= -25.7349 XY= 0.1782 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1996 YY= 0.4423 ZZ= -0.2427 XY= 0.1782 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -8.7825 YYY= -29.7058 ZZZ= 0.0000 XYY= -1.8621 XXY= -9.6872 XXZ= 0.0003 XZZ= -1.9302 YZZ= -8.8507 YYZ= -0.0003 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -173.0579 YYYY= -197.5279 ZZZZ= -174.3835 XXXY= -3.2795 XXXZ= 0.0012 YYYX= -6.8218 YYYZ= -0.0007 ZZZX= -0.0021 ZZZY= 0.0014 XXYY= -65.1698 XXZZ= -61.4955 YYZZ= -61.1565 XXYZ= -0.0007 YYXZ= 0.0009 ZZXY= 3.9759 N-N= 2.111314159010D+02 E-N=-9.077204899617D+02 KE= 2.118768531346D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000013383 -0.000040946 0.000000735 2 6 -0.003330006 -0.004660104 -0.008158422 3 1 0.000393060 -0.000733663 0.000234178 4 1 0.000383677 0.000528573 -0.000495758 5 1 -0.000788700 0.000105947 0.000180977 6 6 -0.003356018 0.009416659 -0.000000486 7 1 0.000386301 0.000222826 -0.000705165 8 1 0.000387408 0.000223175 0.000704945 9 1 -0.000769342 -0.000274282 0.000000608 10 6 0.010092241 -0.000022787 -0.000000297 11 1 -0.000051480 -0.000859263 -0.000000403 12 1 -0.000009512 0.000426597 0.000717340 13 1 -0.000009383 0.000427081 -0.000717076 14 6 -0.003330354 -0.004661495 0.008157295 15 1 -0.000788124 0.000102835 -0.000182413 16 1 0.000381137 0.000530847 0.000496632 17 1 0.000395712 -0.000731999 -0.000232692 ------------------------------------------------------------------- Cartesian Forces: Max 0.010092241 RMS 0.002831494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010157228 RMS 0.002253016 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 0.04730 Eigenvalues --- 0.04732 0.04739 0.05894 0.05895 0.05895 Eigenvalues --- 0.05897 0.05898 0.05898 0.05900 0.05902 Eigenvalues --- 0.14382 0.14387 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 0.29465 Eigenvalues --- 0.29469 0.29473 0.29473 0.34683 0.34683 Eigenvalues --- 0.34686 0.34686 0.34690 0.34690 0.34691 Eigenvalues --- 0.34691 0.34691 0.34691 0.34691 0.34693 RFO step: Lambda=-1.40638015D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01433775 RMS(Int)= 0.00000323 Iteration 2 RMS(Cart)= 0.00000391 RMS(Int)= 0.00000082 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89027 -0.01008 0.00000 -0.03405 -0.03405 2.85622 R2 2.89044 -0.01016 0.00000 -0.03431 -0.03431 2.85613 R3 2.89035 -0.01002 0.00000 -0.03385 -0.03385 2.85650 R4 2.89027 -0.01008 0.00000 -0.03405 -0.03405 2.85622 R5 2.06192 -0.00083 0.00000 -0.00238 -0.00238 2.05955 R6 2.06180 -0.00079 0.00000 -0.00226 -0.00226 2.05954 R7 2.06181 -0.00079 0.00000 -0.00227 -0.00227 2.05954 R8 2.06188 -0.00081 0.00000 -0.00233 -0.00233 2.05954 R9 2.06188 -0.00081 0.00000 -0.00234 -0.00234 2.05954 R10 2.06176 -0.00077 0.00000 -0.00222 -0.00222 2.05954 R11 2.06179 -0.00080 0.00000 -0.00229 -0.00229 2.05950 R12 2.06179 -0.00079 0.00000 -0.00226 -0.00226 2.05953 R13 2.06179 -0.00079 0.00000 -0.00226 -0.00226 2.05953 R14 2.06181 -0.00079 0.00000 -0.00227 -0.00227 2.05954 R15 2.06180 -0.00079 0.00000 -0.00226 -0.00226 2.05954 R16 2.06192 -0.00083 0.00000 -0.00237 -0.00237 2.05955 A1 1.91081 0.00000 0.00000 -0.00022 -0.00022 1.91059 A2 1.91022 0.00003 0.00000 0.00039 0.00039 1.91061 A3 1.91076 -0.00002 0.00000 -0.00007 -0.00007 1.91068 A4 1.91097 -0.00003 0.00000 -0.00025 -0.00025 1.91071 A5 1.91082 0.00000 0.00000 -0.00023 -0.00023 1.91059 A6 1.91022 0.00003 0.00000 0.00039 0.00039 1.91061 A7 1.89323 0.00029 0.00000 0.00183 0.00182 1.89506 A8 1.89349 0.00025 0.00000 0.00157 0.00157 1.89506 A9 1.89395 0.00019 0.00000 0.00112 0.00112 1.89507 A10 1.92742 -0.00025 0.00000 -0.00146 -0.00146 1.92596 A11 1.92733 -0.00023 0.00000 -0.00142 -0.00142 1.92591 A12 1.92743 -0.00022 0.00000 -0.00148 -0.00148 1.92595 A13 1.89383 0.00018 0.00000 0.00115 0.00115 1.89497 A14 1.89383 0.00018 0.00000 0.00115 0.00115 1.89498 A15 1.89320 0.00031 0.00000 0.00190 0.00190 1.89510 A16 1.92697 -0.00018 0.00000 -0.00108 -0.00108 1.92589 A17 1.92752 -0.00024 0.00000 -0.00148 -0.00148 1.92604 A18 1.92752 -0.00024 0.00000 -0.00148 -0.00148 1.92604 A19 1.89277 0.00036 0.00000 0.00227 0.00226 1.89504 A20 1.89331 0.00028 0.00000 0.00175 0.00174 1.89505 A21 1.89331 0.00028 0.00000 0.00174 0.00174 1.89505 A22 1.92788 -0.00031 0.00000 -0.00190 -0.00190 1.92598 A23 1.92788 -0.00031 0.00000 -0.00190 -0.00190 1.92598 A24 1.92765 -0.00028 0.00000 -0.00174 -0.00174 1.92591 A25 1.89396 0.00019 0.00000 0.00112 0.00111 1.89507 A26 1.89349 0.00025 0.00000 0.00157 0.00157 1.89506 A27 1.89323 0.00029 0.00000 0.00183 0.00183 1.89506 A28 1.92743 -0.00022 0.00000 -0.00148 -0.00148 1.92595 A29 1.92733 -0.00023 0.00000 -0.00142 -0.00142 1.92592 A30 1.92742 -0.00025 0.00000 -0.00146 -0.00146 1.92596 D1 3.14060 0.00000 0.00000 0.00070 0.00070 3.14130 D2 -1.04839 0.00001 0.00000 0.00091 0.00091 -1.04747 D3 1.04624 0.00000 0.00000 0.00070 0.00070 1.04694 D4 -1.04792 -0.00002 0.00000 0.00049 0.00049 -1.04743 D5 1.04628 -0.00001 0.00000 0.00070 0.00070 1.04698 D6 3.14090 -0.00002 0.00000 0.00049 0.00049 3.14139 D7 1.04580 0.00002 0.00000 0.00115 0.00115 1.04695 D8 3.14000 0.00003 0.00000 0.00137 0.00137 3.14137 D9 -1.04856 0.00002 0.00000 0.00115 0.00115 -1.04741 D10 1.04685 0.00001 0.00000 0.00023 0.00023 1.04708 D11 3.14105 0.00001 0.00000 0.00026 0.00026 3.14131 D12 -1.04764 0.00001 0.00000 0.00025 0.00025 -1.04740 D13 -1.04736 0.00000 0.00000 0.00005 0.00005 -1.04731 D14 1.04684 0.00000 0.00000 0.00008 0.00008 1.04692 D15 3.14133 0.00000 0.00000 0.00007 0.00007 3.14140 D16 -3.14157 -0.00001 0.00000 -0.00013 -0.00013 3.14148 D17 -1.04737 -0.00001 0.00000 -0.00010 -0.00010 -1.04747 D18 1.04712 -0.00001 0.00000 -0.00011 -0.00011 1.04701 D19 1.04680 0.00000 0.00000 0.00022 0.00022 1.04702 D20 3.14119 0.00001 0.00000 0.00025 0.00025 3.14144 D21 -1.04758 0.00000 0.00000 0.00018 0.00018 -1.04740 D22 3.14137 0.00000 0.00000 0.00003 0.00003 3.14140 D23 -1.04743 0.00000 0.00000 0.00006 0.00006 -1.04737 D24 1.04698 0.00000 0.00000 -0.00001 -0.00001 1.04698 D25 -1.04724 0.00000 0.00000 -0.00017 -0.00017 -1.04741 D26 1.04714 0.00000 0.00000 -0.00013 -0.00013 1.04701 D27 3.14156 -0.00001 0.00000 -0.00020 -0.00020 3.14136 D28 1.04770 -0.00002 0.00000 -0.00069 -0.00069 1.04701 D29 -3.14086 -0.00003 0.00000 -0.00091 -0.00091 3.14142 D30 -1.04666 -0.00002 0.00000 -0.00069 -0.00069 -1.04735 D31 -1.04710 0.00000 0.00000 -0.00023 -0.00023 -1.04733 D32 1.04753 -0.00001 0.00000 -0.00045 -0.00045 1.04708 D33 -3.14146 0.00000 0.00000 -0.00024 -0.00023 3.14149 D34 3.14142 0.00002 0.00000 -0.00002 -0.00002 3.14140 D35 -1.04714 0.00001 0.00000 -0.00024 -0.00024 -1.04738 D36 1.04706 0.00002 0.00000 -0.00002 -0.00002 1.04704 Item Value Threshold Converged? Maximum Force 0.010157 0.000002 NO RMS Force 0.002253 0.000001 NO Maximum Displacement 0.033613 0.000006 NO RMS Displacement 0.014340 0.000004 NO Predicted change in Energy=-7.065482D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.098394 0.377032 0.000000 2 6 0 0.602219 1.089502 1.234105 3 1 0 0.231303 2.114201 1.219232 4 1 0 0.230668 0.564682 2.114055 5 1 0 1.691949 1.080701 1.219594 6 6 0 0.602113 -1.047956 0.000084 7 1 0 0.230849 -1.547345 0.894832 8 1 0 0.230605 -1.547538 -0.894455 9 1 0 1.691841 -1.031086 -0.000067 10 6 0 -1.413203 0.377240 -0.000071 11 1 0 -1.760272 1.410339 0.000071 12 1 0 -1.760463 -0.139129 -0.894811 13 1 0 -1.760547 -0.139402 0.894479 14 6 0 0.602334 1.089397 -1.234118 15 1 0 1.692062 1.080952 -1.219299 16 1 0 0.231199 0.564264 -2.114058 17 1 0 0.231081 2.113979 -1.219572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.511446 0.000000 3 H 2.126487 1.089867 0.000000 4 H 2.126485 1.089862 1.789335 0.000000 5 H 2.126493 1.089861 1.789304 1.789324 0.000000 6 C 1.511397 2.468103 3.409260 2.684668 2.684423 7 H 2.126381 2.684396 3.675888 2.438680 3.024386 8 H 2.126382 3.409229 4.228002 3.675950 3.675917 9 H 2.126469 2.684651 3.675962 3.025064 2.438692 10 C 1.511597 2.468286 2.684796 2.684580 3.409458 11 H 2.126585 2.684612 2.438882 3.024551 3.676102 12 H 2.126608 3.409411 3.676113 3.676034 4.228219 13 H 2.126608 2.684812 3.025171 2.438860 3.676150 14 C 1.511445 2.468223 2.684551 3.409358 2.684779 15 H 2.126493 2.684590 3.024542 3.676066 2.438893 16 H 2.126484 3.409359 3.676020 4.228113 3.676102 17 H 2.126487 2.684740 2.438804 3.676056 3.025116 6 7 8 9 10 6 C 0.000000 7 H 1.089863 0.000000 8 H 1.089863 1.789288 0.000000 9 H 1.089859 1.789376 1.789375 0.000000 10 C 2.468335 2.684732 2.684548 3.409499 0.000000 11 H 3.409409 3.676011 3.675976 4.228196 1.089839 12 H 2.684878 3.025099 2.438846 3.676216 1.089856 13 H 2.684692 2.438845 3.024536 3.676180 1.089856 14 C 2.468102 3.409228 2.684581 2.684466 2.468284 15 H 2.684610 3.675954 3.024952 2.438695 3.409457 16 H 2.684479 3.675910 2.438676 3.024496 2.684768 17 H 3.409260 4.228002 3.675922 3.675928 2.684607 11 12 13 14 15 11 H 0.000000 12 H 1.789319 0.000000 13 H 1.789319 1.789290 0.000000 14 C 2.684797 2.684625 3.409410 0.000000 15 H 3.676135 3.676115 4.228219 1.089862 0.000000 16 H 3.025118 2.438861 3.676071 1.089862 1.789324 17 H 2.438878 3.024601 3.676074 1.089866 1.789304 16 17 16 H 0.000000 17 H 1.789335 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): 4.6128885 4.6126226 4.6123460 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 213.0076982774 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= -0.000020 0.000111 0.000003 Rot= 1.000000 0.000002 0.000002 0.000007 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=43473329. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.181218155 A.U. after 9 cycles NFock= 9 Conv=0.30D-08 -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 7 -0.000041060 0.000020148 0.000000172 2 6 -0.000893897 -0.001247615 -0.002187192 3 1 0.000313001 0.000248039 0.000661115 4 1 0.000315910 0.000447317 0.000546468 5 1 0.000128640 0.000380039 0.000659411 6 6 -0.000929061 0.002499154 0.000000102 7 1 0.000326837 -0.000700838 -0.000115618 8 1 0.000327545 -0.000700543 0.000115039 9 1 0.000129240 -0.000766071 0.000000541 10 6 0.002736295 -0.000017524 -0.000000010 11 1 -0.000758731 -0.000122652 -0.000000519 12 1 -0.000759293 0.000065940 0.000106355 13 1 -0.000759333 0.000066712 -0.000105774 14 6 -0.000893543 -0.001247742 0.002186910 15 1 0.000128498 0.000379188 -0.000659998 16 1 0.000315075 0.000447976 -0.000546427 17 1 0.000313879 0.000248469 -0.000660575 ------------------------------------------------------------------- Cartesian Forces: Max 0.002736295 RMS 0.000840858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000826163 RMS 0.000444443 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= -7.55D-04 DEPred=-7.07D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 6.91D-02 DXNew= 5.0454D-01 2.0732D-01 Trust test= 1.07D+00 RLast= 6.91D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.04733 Eigenvalues --- 0.04734 0.04734 0.05880 0.05880 0.05880 Eigenvalues --- 0.05881 0.05881 0.05881 0.05881 0.05882 Eigenvalues --- 0.14229 0.14385 0.14386 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.29461 Eigenvalues --- 0.29469 0.29473 0.30958 0.34683 0.34684 Eigenvalues --- 0.34686 0.34687 0.34690 0.34690 0.34691 Eigenvalues --- 0.34691 0.34691 0.34691 0.34693 0.35159 RFO step: Lambda=-1.05114253D-04 EMin= 2.29999778D-03 Quartic linear search produced a step of 0.05779. Iteration 1 RMS(Cart)= 0.00306328 RMS(Int)= 0.00001493 Iteration 2 RMS(Cart)= 0.00001388 RMS(Int)= 0.00000908 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000908 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85622 -0.00039 -0.00197 -0.00186 -0.00383 2.85239 R2 2.85613 -0.00036 -0.00198 -0.00177 -0.00375 2.85237 R3 2.85650 -0.00046 -0.00196 -0.00211 -0.00407 2.85243 R4 2.85622 -0.00039 -0.00197 -0.00186 -0.00383 2.85239 R5 2.05955 0.00012 -0.00014 0.00032 0.00019 2.05974 R6 2.05954 0.00012 -0.00013 0.00033 0.00020 2.05974 R7 2.05954 0.00012 -0.00013 0.00032 0.00019 2.05973 R8 2.05954 0.00011 -0.00013 0.00032 0.00018 2.05972 R9 2.05954 0.00012 -0.00013 0.00032 0.00018 2.05972 R10 2.05954 0.00012 -0.00013 0.00033 0.00020 2.05973 R11 2.05950 0.00013 -0.00013 0.00035 0.00022 2.05971 R12 2.05953 0.00012 -0.00013 0.00034 0.00021 2.05974 R13 2.05953 0.00012 -0.00013 0.00034 0.00021 2.05974 R14 2.05954 0.00012 -0.00013 0.00032 0.00019 2.05973 R15 2.05954 0.00012 -0.00013 0.00033 0.00020 2.05974 R16 2.05955 0.00012 -0.00014 0.00033 0.00019 2.05974 A1 1.91059 0.00001 -0.00001 0.00012 0.00011 1.91070 A2 1.91061 0.00000 0.00002 -0.00005 -0.00002 1.91059 A3 1.91068 -0.00001 0.00000 -0.00004 -0.00004 1.91064 A4 1.91071 -0.00001 -0.00001 -0.00011 -0.00013 1.91059 A5 1.91059 0.00001 -0.00001 0.00012 0.00011 1.91070 A6 1.91061 0.00000 0.00002 -0.00005 -0.00002 1.91059 A7 1.89506 0.00081 0.00011 0.00539 0.00548 1.90053 A8 1.89506 0.00081 0.00009 0.00539 0.00547 1.90053 A9 1.89507 0.00081 0.00006 0.00539 0.00543 1.90051 A10 1.92596 -0.00079 -0.00008 -0.00523 -0.00533 1.92063 A11 1.92591 -0.00078 -0.00008 -0.00519 -0.00529 1.92063 A12 1.92595 -0.00079 -0.00009 -0.00521 -0.00531 1.92064 A13 1.89497 0.00083 0.00007 0.00548 0.00553 1.90051 A14 1.89498 0.00083 0.00007 0.00548 0.00553 1.90051 A15 1.89510 0.00081 0.00011 0.00537 0.00546 1.90056 A16 1.92589 -0.00079 -0.00006 -0.00519 -0.00527 1.92063 A17 1.92604 -0.00080 -0.00009 -0.00530 -0.00540 1.92064 A18 1.92604 -0.00080 -0.00009 -0.00530 -0.00540 1.92064 A19 1.89504 0.00081 0.00013 0.00533 0.00545 1.90049 A20 1.89505 0.00081 0.00010 0.00538 0.00546 1.90051 A21 1.89505 0.00081 0.00010 0.00538 0.00546 1.90051 A22 1.92598 -0.00078 -0.00011 -0.00520 -0.00533 1.92065 A23 1.92598 -0.00078 -0.00011 -0.00520 -0.00533 1.92065 A24 1.92591 -0.00078 -0.00010 -0.00514 -0.00525 1.92066 A25 1.89507 0.00081 0.00006 0.00539 0.00544 1.90051 A26 1.89506 0.00081 0.00009 0.00539 0.00547 1.90053 A27 1.89506 0.00081 0.00011 0.00539 0.00548 1.90054 A28 1.92595 -0.00079 -0.00009 -0.00521 -0.00531 1.92064 A29 1.92592 -0.00078 -0.00008 -0.00519 -0.00529 1.92063 A30 1.92596 -0.00079 -0.00008 -0.00523 -0.00533 1.92063 D1 3.14130 0.00001 0.00004 0.00000 0.00004 3.14134 D2 -1.04747 0.00001 0.00005 -0.00002 0.00003 -1.04744 D3 1.04694 0.00001 0.00004 -0.00002 0.00002 1.04696 D4 -1.04743 0.00000 0.00003 -0.00009 -0.00006 -1.04749 D5 1.04698 0.00000 0.00004 -0.00011 -0.00007 1.04691 D6 3.14139 0.00000 0.00003 -0.00011 -0.00008 3.14131 D7 1.04695 0.00000 0.00007 -0.00019 -0.00013 1.04683 D8 3.14137 0.00000 0.00008 -0.00022 -0.00014 3.14123 D9 -1.04741 0.00000 0.00007 -0.00022 -0.00015 -1.04756 D10 1.04708 0.00000 0.00001 -0.00001 0.00001 1.04709 D11 3.14131 0.00000 0.00002 0.00013 0.00014 3.14146 D12 -1.04740 0.00000 0.00001 0.00006 0.00007 -1.04732 D13 -1.04731 0.00000 0.00000 0.00004 0.00005 -1.04726 D14 1.04692 0.00000 0.00000 0.00018 0.00018 1.04710 D15 3.14140 0.00000 0.00000 0.00011 0.00011 3.14151 D16 3.14148 0.00000 -0.00001 0.00009 0.00008 3.14157 D17 -1.04747 0.00000 -0.00001 0.00023 0.00022 -1.04725 D18 1.04701 0.00000 -0.00001 0.00016 0.00015 1.04716 D19 1.04702 0.00000 0.00001 0.00007 0.00009 1.04711 D20 3.14144 -0.00001 0.00001 0.00004 0.00005 3.14149 D21 -1.04740 0.00000 0.00001 0.00011 0.00012 -1.04728 D22 3.14140 0.00000 0.00000 0.00012 0.00013 3.14152 D23 -1.04737 0.00000 0.00000 0.00009 0.00009 -1.04728 D24 1.04698 0.00000 0.00000 0.00016 0.00016 1.04714 D25 -1.04741 0.00000 -0.00001 0.00018 0.00017 -1.04724 D26 1.04701 0.00000 -0.00001 0.00014 0.00013 1.04714 D27 3.14136 0.00001 -0.00001 0.00021 0.00020 3.14156 D28 1.04701 0.00001 -0.00004 0.00032 0.00028 1.04730 D29 3.14142 0.00001 -0.00005 0.00032 0.00027 -3.14149 D30 -1.04735 0.00000 -0.00004 0.00030 0.00026 -1.04709 D31 -1.04733 -0.00001 -0.00001 0.00012 0.00011 -1.04722 D32 1.04708 -0.00001 -0.00003 0.00013 0.00010 1.04718 D33 3.14149 -0.00001 -0.00001 0.00010 0.00009 3.14158 D34 3.14140 0.00000 0.00000 0.00021 0.00021 -3.14157 D35 -1.04738 0.00000 -0.00001 0.00022 0.00020 -1.04718 D36 1.04704 0.00000 0.00000 0.00019 0.00019 1.04723 Item Value Threshold Converged? Maximum Force 0.000826 0.000002 NO RMS Force 0.000444 0.000001 NO Maximum Displacement 0.007955 0.000006 NO RMS Displacement 0.003061 0.000004 NO Predicted change in Energy=-5.545406D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.098417 0.377032 0.000000 2 6 0 0.601507 1.088618 1.232432 3 1 0 0.233339 2.114475 1.222654 4 1 0 0.232659 0.567738 2.115982 5 1 0 1.691415 1.082766 1.223109 6 6 0 0.601354 -1.046126 0.000078 7 1 0 0.232798 -1.550608 0.893204 8 1 0 0.232740 -1.550725 -0.892958 9 1 0 1.691264 -1.035296 0.000042 10 6 0 -1.411026 0.377176 -0.000065 11 1 0 -1.763799 1.408462 -0.000050 12 1 0 -1.763941 -0.138384 -0.893195 13 1 0 -1.764019 -0.138437 0.893003 14 6 0 0.601614 1.088521 -1.232444 15 1 0 1.691521 1.082905 -1.222890 16 1 0 0.233065 0.567415 -2.115985 17 1 0 0.233223 2.114301 -1.222915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509418 0.000000 3 H 2.128802 1.089966 0.000000 4 H 2.128795 1.089966 1.786178 0.000000 5 H 2.128778 1.089963 1.786172 1.786181 0.000000 6 C 1.509411 2.464920 3.408742 2.686549 2.686301 7 H 2.128771 2.686361 3.679860 2.445931 3.028375 8 H 2.128771 3.408725 4.231963 3.679893 3.679775 9 H 2.128810 2.686516 3.679862 3.028935 2.445829 10 C 1.509443 2.464851 2.686482 2.686201 3.408687 11 H 2.128778 2.686259 2.445817 3.028243 3.679769 12 H 2.128809 3.408691 3.679853 3.679697 4.231954 13 H 2.128810 2.686371 3.028815 2.445626 3.679718 14 C 1.509418 2.464876 2.686208 3.408710 2.686529 15 H 2.128778 2.686404 3.028385 3.679911 2.445999 16 H 2.128795 3.408709 3.679661 4.231967 3.679935 17 H 2.128802 2.686333 2.445569 3.679686 3.028765 6 7 8 9 10 6 C 0.000000 7 H 1.089959 0.000000 8 H 1.089959 1.786162 0.000000 9 H 1.089964 1.786172 1.786172 0.000000 10 C 2.464846 2.686343 2.686267 3.408707 0.000000 11 H 3.408658 3.679728 3.679707 4.231952 1.089954 12 H 2.686364 3.028624 2.445699 3.679778 1.089969 13 H 2.686299 2.445711 3.028409 3.679771 1.089969 14 C 2.464919 3.408725 2.686437 2.686440 2.464851 15 H 2.686426 3.679825 3.028680 2.445881 3.408688 16 H 2.686424 3.679842 2.445877 3.028630 2.686325 17 H 3.408743 4.231963 3.679849 3.679873 2.686358 11 12 13 14 15 11 H 0.000000 12 H 1.786181 0.000000 13 H 1.786181 1.786199 0.000000 14 C 2.686324 2.686306 3.408691 0.000000 15 H 3.679750 3.679737 4.231954 1.089963 0.000000 16 H 3.028532 2.445690 3.679753 1.089966 1.786181 17 H 2.445752 3.028526 3.679798 1.089966 1.786172 16 17 16 H 0.000000 17 H 1.786178 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): 4.6177485 4.6176475 4.6175435 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 213.1003996588 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= 0.000007 0.000001 -0.000001 Rot= 1.000000 -0.000001 -0.000001 -0.000002 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=43473329. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181272910 A.U. after 7 cycles NFock= 7 Conv=0.17D-08 -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 7 -0.000020878 0.000005424 0.000000027 2 6 -0.000027837 -0.000059964 -0.000092453 3 1 -0.000051975 0.000125762 -0.000008857 4 1 -0.000047108 -0.000069301 0.000105566 5 1 0.000135081 -0.000001844 -0.000004132 6 6 -0.000032647 0.000106347 0.000000191 7 1 -0.000049157 -0.000055851 0.000113451 8 1 -0.000048948 -0.000055779 -0.000113508 9 1 0.000136199 0.000008946 0.000000130 10 6 0.000120873 -0.000002105 -0.000000184 11 1 -0.000041303 0.000130921 -0.000000051 12 1 -0.000040401 -0.000063474 -0.000110530 13 1 -0.000040383 -0.000063360 0.000110517 14 6 -0.000027540 -0.000060150 0.000092395 15 1 0.000135094 -0.000002573 0.000003771 16 1 -0.000047809 -0.000068880 -0.000105617 17 1 -0.000051263 0.000125881 0.000009283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000136199 RMS 0.000073210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000137245 RMS 0.000051893 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= -5.48D-05 DEPred=-5.55D-05 R= 9.87D-01 TightC=F SS= 1.41D+00 RLast= 2.76D-02 DXNew= 5.0454D-01 8.2715D-02 Trust test= 9.87D-01 RLast= 2.76D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.04733 Eigenvalues --- 0.04734 0.04734 0.05822 0.05823 0.05823 Eigenvalues --- 0.05823 0.05823 0.05823 0.05823 0.05823 Eigenvalues --- 0.14384 0.14385 0.14450 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.29460 Eigenvalues --- 0.29469 0.29473 0.30759 0.34683 0.34684 Eigenvalues --- 0.34686 0.34687 0.34690 0.34690 0.34691 Eigenvalues --- 0.34691 0.34691 0.34691 0.34693 0.35392 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.72864576D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.99559 0.00441 Iteration 1 RMS(Cart)= 0.00020332 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85239 0.00000 0.00002 -0.00004 -0.00002 2.85236 R2 2.85237 0.00000 0.00002 -0.00005 -0.00003 2.85234 R3 2.85243 0.00000 0.00002 -0.00004 -0.00002 2.85241 R4 2.85239 0.00000 0.00002 -0.00004 -0.00002 2.85236 R5 2.05974 0.00014 0.00000 0.00039 0.00039 2.06013 R6 2.05974 0.00013 0.00000 0.00039 0.00039 2.06012 R7 2.05973 0.00014 0.00000 0.00039 0.00039 2.06012 R8 2.05972 0.00014 0.00000 0.00039 0.00039 2.06011 R9 2.05972 0.00014 0.00000 0.00039 0.00039 2.06011 R10 2.05973 0.00014 0.00000 0.00039 0.00039 2.06012 R11 2.05971 0.00014 0.00000 0.00039 0.00039 2.06011 R12 2.05974 0.00013 0.00000 0.00038 0.00038 2.06013 R13 2.05974 0.00013 0.00000 0.00038 0.00038 2.06013 R14 2.05973 0.00014 0.00000 0.00039 0.00039 2.06012 R15 2.05974 0.00013 0.00000 0.00039 0.00039 2.06012 R16 2.05974 0.00014 0.00000 0.00039 0.00039 2.06013 A1 1.91070 0.00000 0.00000 -0.00004 -0.00004 1.91066 A2 1.91059 0.00000 0.00000 0.00003 0.00003 1.91061 A3 1.91064 0.00000 0.00000 -0.00001 -0.00001 1.91063 A4 1.91059 0.00000 0.00000 0.00004 0.00004 1.91063 A5 1.91070 0.00000 0.00000 -0.00004 -0.00004 1.91066 A6 1.91059 0.00000 0.00000 0.00003 0.00003 1.91061 A7 1.90053 -0.00001 -0.00002 -0.00004 -0.00007 1.90047 A8 1.90053 -0.00001 -0.00002 0.00000 -0.00003 1.90050 A9 1.90051 0.00000 -0.00002 0.00004 0.00002 1.90052 A10 1.92063 0.00001 0.00002 0.00000 0.00002 1.92066 A11 1.92063 0.00001 0.00002 0.00001 0.00003 1.92066 A12 1.92064 0.00000 0.00002 0.00000 0.00002 1.92066 A13 1.90051 -0.00001 -0.00002 -0.00001 -0.00004 1.90047 A14 1.90051 -0.00001 -0.00002 -0.00001 -0.00004 1.90047 A15 1.90056 -0.00001 -0.00002 -0.00001 -0.00003 1.90052 A16 1.92063 0.00001 0.00002 0.00002 0.00004 1.92067 A17 1.92064 0.00001 0.00002 0.00001 0.00003 1.92067 A18 1.92064 0.00001 0.00002 0.00001 0.00003 1.92067 A19 1.90049 0.00000 -0.00002 0.00002 -0.00001 1.90048 A20 1.90051 0.00000 -0.00002 0.00002 0.00000 1.90051 A21 1.90051 0.00000 -0.00002 0.00002 0.00000 1.90051 A22 1.92065 0.00000 0.00002 -0.00002 0.00000 1.92065 A23 1.92065 0.00000 0.00002 -0.00002 0.00000 1.92065 A24 1.92066 0.00000 0.00002 -0.00002 0.00001 1.92067 A25 1.90051 0.00000 -0.00002 0.00004 0.00001 1.90052 A26 1.90053 -0.00001 -0.00002 0.00000 -0.00003 1.90050 A27 1.90054 -0.00001 -0.00002 -0.00004 -0.00007 1.90047 A28 1.92064 0.00000 0.00002 0.00000 0.00002 1.92066 A29 1.92063 0.00001 0.00002 0.00001 0.00003 1.92066 A30 1.92063 0.00001 0.00002 0.00000 0.00003 1.92066 D1 3.14134 0.00000 0.00000 0.00034 0.00034 -3.14151 D2 -1.04744 0.00000 0.00000 0.00031 0.00031 -1.04713 D3 1.04696 0.00000 0.00000 0.00033 0.00033 1.04729 D4 -1.04749 0.00000 0.00000 0.00037 0.00037 -1.04712 D5 1.04691 0.00000 0.00000 0.00035 0.00035 1.04726 D6 3.14131 0.00000 0.00000 0.00037 0.00037 -3.14151 D7 1.04683 0.00000 0.00000 0.00042 0.00042 1.04724 D8 3.14123 0.00000 0.00000 0.00039 0.00039 -3.14156 D9 -1.04756 0.00000 0.00000 0.00041 0.00041 -1.04715 D10 1.04709 0.00000 0.00000 0.00006 0.00006 1.04715 D11 3.14146 0.00000 0.00000 0.00007 0.00007 3.14152 D12 -1.04732 0.00000 0.00000 0.00007 0.00007 -1.04726 D13 -1.04726 0.00000 0.00000 0.00003 0.00003 -1.04723 D14 1.04710 0.00000 0.00000 0.00004 0.00004 1.04714 D15 3.14151 0.00000 0.00000 0.00004 0.00004 3.14155 D16 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D17 -1.04725 0.00000 0.00000 0.00001 0.00001 -1.04724 D18 1.04716 0.00000 0.00000 0.00001 0.00000 1.04717 D19 1.04711 0.00000 0.00000 0.00003 0.00002 1.04713 D20 3.14149 0.00000 0.00000 0.00002 0.00002 3.14151 D21 -1.04728 0.00000 0.00000 0.00003 0.00003 -1.04725 D22 3.14152 0.00000 0.00000 0.00002 0.00001 3.14154 D23 -1.04728 0.00000 0.00000 0.00001 0.00001 -1.04726 D24 1.04714 0.00000 0.00000 0.00002 0.00002 1.04716 D25 -1.04724 0.00000 0.00000 0.00001 0.00000 -1.04724 D26 1.04714 0.00000 0.00000 0.00000 0.00000 1.04714 D27 3.14156 0.00000 0.00000 0.00001 0.00001 3.14156 D28 1.04730 0.00000 0.00000 -0.00016 -0.00017 1.04713 D29 -3.14149 0.00000 0.00000 -0.00015 -0.00015 3.14154 D30 -1.04709 0.00000 0.00000 -0.00017 -0.00017 -1.04726 D31 -1.04722 0.00000 0.00000 -0.00008 -0.00009 -1.04731 D32 1.04718 0.00000 0.00000 -0.00007 -0.00007 1.04711 D33 3.14158 0.00000 0.00000 -0.00009 -0.00009 3.14149 D34 -3.14157 0.00000 0.00000 -0.00012 -0.00012 3.14149 D35 -1.04718 0.00000 0.00000 -0.00011 -0.00011 -1.04728 D36 1.04723 0.00000 0.00000 -0.00013 -0.00013 1.04710 Item Value Threshold Converged? Maximum Force 0.000137 0.000002 NO RMS Force 0.000052 0.000001 NO Maximum Displacement 0.000656 0.000006 NO RMS Displacement 0.000203 0.000004 NO Predicted change in Energy=-3.188542D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.098391 0.377031 0.000000 2 6 0 0.601532 1.088581 1.232416 3 1 0 0.232995 2.114525 1.222777 4 1 0 0.232886 0.567391 2.116119 5 1 0 1.691644 1.083009 1.222898 6 6 0 0.601326 -1.046110 0.000089 7 1 0 0.232650 -1.550659 0.893379 8 1 0 0.232663 -1.550767 -0.893145 9 1 0 1.691442 -1.035238 0.000096 10 6 0 -1.411041 0.377231 -0.000075 11 1 0 -1.763834 1.408730 -0.000083 12 1 0 -1.764032 -0.138428 -0.893364 13 1 0 -1.764121 -0.138444 0.893171 14 6 0 0.601654 1.088469 -1.232430 15 1 0 1.691765 1.082916 -1.222794 16 1 0 0.233111 0.567188 -2.116123 17 1 0 0.233100 2.114409 -1.222930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509405 0.000000 3 H 2.128894 1.090172 0.000000 4 H 2.128917 1.090170 1.786529 0.000000 5 H 2.128930 1.090168 1.786527 1.786528 0.000000 6 C 1.509395 2.464860 3.408848 2.686395 2.686486 7 H 2.128882 2.686375 3.679957 2.445655 3.028771 8 H 2.128882 3.408846 4.232196 3.679981 3.680087 9 H 2.128923 2.686470 3.680084 3.028755 2.445857 10 C 1.509431 2.464853 2.686338 2.686435 3.408876 11 H 2.128916 2.686356 2.445580 3.028705 3.679960 12 H 2.128947 3.408869 3.679942 3.680061 4.232277 13 H 2.128947 2.686446 3.028693 2.445780 3.680079 14 C 1.509405 2.464847 2.686399 3.408856 2.686400 15 H 2.128930 2.686391 3.028703 3.680005 2.445692 16 H 2.128917 3.408856 3.680014 4.232242 3.680007 17 H 2.128894 2.686409 2.445707 3.680016 3.028731 6 7 8 9 10 6 C 0.000000 7 H 1.090164 0.000000 8 H 1.090164 1.786524 0.000000 9 H 1.090170 1.786529 1.786529 0.000000 10 C 2.464857 2.686399 2.686357 3.408881 0.000000 11 H 3.408844 3.679974 3.679970 4.232246 1.090162 12 H 2.686459 3.028793 2.445709 3.680060 1.090171 13 H 2.686408 2.445700 3.028650 3.680045 1.090171 14 C 2.464860 3.408846 2.686417 2.686427 2.464853 15 H 2.686494 3.680071 3.028850 2.445820 3.408876 16 H 2.686385 3.679997 2.445691 3.028676 2.686444 17 H 3.408848 4.232196 3.679982 3.680058 2.686329 11 12 13 14 15 11 H 0.000000 12 H 1.786519 0.000000 13 H 1.786519 1.786535 0.000000 14 C 2.686407 2.686394 3.408869 0.000000 15 H 3.679992 3.680046 4.232277 1.090168 0.000000 16 H 3.028797 2.445734 3.680041 1.090170 1.786528 17 H 2.445626 3.028601 3.679962 1.090172 1.786527 16 17 16 H 0.000000 17 H 1.786529 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): 4.6175368 4.6175219 4.6175109 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 213.0916454721 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= -0.000012 -0.000002 0.000001 Rot= 1.000000 0.000001 0.000001 0.000007 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=43473329. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181273219 A.U. after 6 cycles NFock= 6 Conv=0.35D-08 -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 7 -0.000003104 -0.000000050 0.000000001 2 6 0.000001857 0.000005964 0.000008172 3 1 0.000002111 -0.000001910 0.000001487 4 1 0.000000847 0.000002568 -0.000001778 5 1 -0.000003959 -0.000000450 0.000000544 6 6 0.000002850 -0.000011938 -0.000000022 7 1 0.000001687 0.000000004 -0.000003312 8 1 0.000001917 0.000000067 0.000003027 9 1 -0.000003430 -0.000000608 0.000000151 10 6 -0.000002744 0.000000323 0.000000033 11 1 0.000000361 -0.000003034 -0.000000203 12 1 0.000000484 0.000001154 0.000002412 13 1 0.000000463 0.000001491 -0.000002095 14 6 0.000001842 0.000006017 -0.000008187 15 1 -0.000004076 -0.000000331 -0.000000515 16 1 0.000000910 0.000002557 0.000001809 17 1 0.000001985 -0.000001824 -0.000001525 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011938 RMS 0.000003184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012770 RMS 0.000002557 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= -3.10D-07 DEPred=-3.19D-07 R= 9.71D-01 Trust test= 9.71D-01 RLast= 1.79D-03 DXMaxT set to 3.00D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00231 0.04734 Eigenvalues --- 0.04734 0.04739 0.05823 0.05823 0.05823 Eigenvalues --- 0.05823 0.05823 0.05823 0.05823 0.05824 Eigenvalues --- 0.14384 0.14384 0.14460 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16016 0.29408 Eigenvalues --- 0.29468 0.29473 0.31366 0.34672 0.34683 Eigenvalues --- 0.34686 0.34686 0.34688 0.34690 0.34691 Eigenvalues --- 0.34691 0.34691 0.34691 0.34693 0.35695 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.01693794D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.97207 0.02779 0.00015 Iteration 1 RMS(Cart)= 0.00008607 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85236 0.00001 0.00000 0.00003 0.00003 2.85240 R2 2.85234 0.00001 0.00000 0.00004 0.00004 2.85239 R3 2.85241 0.00000 0.00000 0.00000 0.00000 2.85242 R4 2.85236 0.00001 0.00000 0.00003 0.00003 2.85240 R5 2.06013 0.00000 -0.00001 0.00000 -0.00001 2.06012 R6 2.06012 0.00000 -0.00001 0.00000 -0.00001 2.06011 R7 2.06012 0.00000 -0.00001 0.00000 -0.00001 2.06011 R8 2.06011 0.00000 -0.00001 0.00000 -0.00001 2.06010 R9 2.06011 0.00000 -0.00001 0.00000 -0.00001 2.06010 R10 2.06012 0.00000 -0.00001 0.00000 -0.00001 2.06011 R11 2.06011 0.00000 -0.00001 0.00000 -0.00001 2.06010 R12 2.06013 0.00000 -0.00001 0.00000 -0.00001 2.06012 R13 2.06013 0.00000 -0.00001 0.00000 -0.00001 2.06012 R14 2.06012 0.00000 -0.00001 0.00000 -0.00001 2.06011 R15 2.06012 0.00000 -0.00001 0.00000 -0.00001 2.06011 R16 2.06013 0.00000 -0.00001 0.00001 -0.00001 2.06012 A1 1.91066 0.00000 0.00000 0.00001 0.00001 1.91067 A2 1.91061 0.00000 0.00000 -0.00001 -0.00001 1.91060 A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91064 A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91062 A5 1.91066 0.00000 0.00000 0.00001 0.00001 1.91067 A6 1.91061 0.00000 0.00000 -0.00001 -0.00001 1.91060 A7 1.90047 0.00000 0.00000 0.00001 0.00001 1.90048 A8 1.90050 0.00000 0.00000 0.00000 0.00000 1.90050 A9 1.90052 0.00000 0.00000 -0.00001 -0.00001 1.90051 A10 1.92066 0.00000 0.00000 0.00000 0.00000 1.92065 A11 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A12 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A13 1.90047 0.00000 0.00000 0.00001 0.00001 1.90048 A14 1.90047 0.00000 0.00000 0.00001 0.00001 1.90048 A15 1.90052 0.00000 0.00000 0.00000 0.00000 1.90052 A16 1.92067 0.00000 0.00000 0.00000 0.00000 1.92066 A17 1.92067 0.00000 0.00000 0.00000 0.00000 1.92066 A18 1.92067 0.00000 0.00000 0.00000 0.00000 1.92066 A19 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A20 1.90051 0.00000 0.00000 0.00000 0.00000 1.90051 A21 1.90051 0.00000 0.00000 0.00000 0.00000 1.90051 A22 1.92065 0.00000 0.00000 0.00000 0.00000 1.92065 A23 1.92065 0.00000 0.00000 0.00000 0.00000 1.92065 A24 1.92067 0.00000 0.00000 0.00000 0.00000 1.92067 A25 1.90052 0.00000 0.00000 -0.00001 -0.00001 1.90051 A26 1.90050 0.00000 0.00000 0.00000 0.00000 1.90050 A27 1.90047 0.00000 0.00000 0.00001 0.00001 1.90048 A28 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A29 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A30 1.92066 0.00000 0.00000 0.00000 0.00000 1.92065 D1 -3.14151 0.00000 -0.00001 -0.00015 -0.00016 3.14151 D2 -1.04713 0.00000 -0.00001 -0.00015 -0.00016 -1.04729 D3 1.04729 0.00000 -0.00001 -0.00016 -0.00017 1.04712 D4 -1.04712 0.00000 -0.00001 -0.00016 -0.00017 -1.04729 D5 1.04726 0.00000 -0.00001 -0.00016 -0.00016 1.04710 D6 -3.14151 0.00000 -0.00001 -0.00016 -0.00017 3.14151 D7 1.04724 0.00000 -0.00001 -0.00017 -0.00018 1.04706 D8 -3.14156 0.00000 -0.00001 -0.00017 -0.00018 3.14144 D9 -1.04715 0.00000 -0.00001 -0.00017 -0.00019 -1.04733 D10 1.04715 0.00000 0.00000 0.00004 0.00004 1.04719 D11 3.14152 0.00000 0.00000 0.00004 0.00004 3.14156 D12 -1.04726 0.00000 0.00000 0.00004 0.00004 -1.04722 D13 -1.04723 0.00000 0.00000 0.00004 0.00004 -1.04719 D14 1.04714 0.00000 0.00000 0.00005 0.00005 1.04719 D15 3.14155 0.00000 0.00000 0.00005 0.00005 -3.14159 D16 3.14157 0.00000 0.00000 0.00005 0.00005 -3.14156 D17 -1.04724 0.00000 0.00000 0.00006 0.00006 -1.04718 D18 1.04717 0.00000 0.00000 0.00005 0.00005 1.04722 D19 1.04713 0.00000 0.00000 0.00006 0.00006 1.04719 D20 3.14151 0.00000 0.00000 0.00006 0.00006 3.14157 D21 -1.04725 0.00000 0.00000 0.00006 0.00006 -1.04720 D22 3.14154 0.00000 0.00000 0.00006 0.00006 -3.14159 D23 -1.04726 0.00000 0.00000 0.00006 0.00006 -1.04720 D24 1.04716 0.00000 0.00000 0.00006 0.00006 1.04721 D25 -1.04724 0.00000 0.00000 0.00006 0.00006 -1.04718 D26 1.04714 0.00000 0.00000 0.00006 0.00006 1.04721 D27 3.14156 0.00000 0.00000 0.00006 0.00006 -3.14156 D28 1.04713 0.00000 0.00000 0.00016 0.00016 1.04729 D29 3.14154 0.00000 0.00000 0.00015 0.00016 -3.14148 D30 -1.04726 0.00000 0.00000 0.00015 0.00016 -1.04710 D31 -1.04731 0.00000 0.00000 0.00014 0.00014 -1.04716 D32 1.04711 0.00000 0.00000 0.00013 0.00014 1.04725 D33 3.14149 0.00000 0.00000 0.00014 0.00014 -3.14156 D34 3.14149 0.00000 0.00000 0.00014 0.00015 -3.14155 D35 -1.04728 0.00000 0.00000 0.00014 0.00014 -1.04714 D36 1.04710 0.00000 0.00000 0.00014 0.00014 1.04724 Item Value Threshold Converged? Maximum Force 0.000013 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000266 0.000006 NO RMS Displacement 0.000086 0.000004 NO Predicted change in Energy=-1.490352D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.098394 0.377029 0.000000 2 6 0 0.601521 1.088598 1.232433 3 1 0 0.233111 2.114584 1.222718 4 1 0 0.232745 0.567501 2.116132 5 1 0 1.691627 1.082894 1.223000 6 6 0 0.601355 -1.046126 0.000082 7 1 0 0.232659 -1.550702 0.893342 8 1 0 0.232741 -1.550775 -0.893171 9 1 0 1.691466 -1.035234 0.000131 10 6 0 -1.411040 0.377204 -0.000068 11 1 0 -1.763850 1.408693 -0.000133 12 1 0 -1.764023 -0.138510 -0.893325 13 1 0 -1.764104 -0.138426 0.893205 14 6 0 0.601633 1.088496 -1.232446 15 1 0 1.691738 1.082833 -1.222891 16 1 0 0.232974 0.567301 -2.116135 17 1 0 0.233186 2.114470 -1.222871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509423 0.000000 3 H 2.128916 1.090168 0.000000 4 H 2.128930 1.090166 1.786521 0.000000 5 H 2.128936 1.090162 1.786520 1.786519 0.000000 6 C 1.509417 2.464901 3.408890 2.686510 2.686438 7 H 2.128905 2.686437 3.680056 2.445813 3.028711 8 H 2.128904 3.408883 4.232238 3.680082 3.680047 9 H 2.128936 2.686487 3.680064 3.028875 2.445787 10 C 1.509434 2.464862 2.686434 2.686363 3.408877 11 H 2.128916 2.686384 2.445711 3.028626 3.680017 12 H 2.128945 3.408877 3.680029 3.679996 4.232278 13 H 2.128945 2.686419 3.028779 2.445668 3.680009 14 C 1.509423 2.464879 2.686353 3.408884 2.686510 15 H 2.128936 2.686489 3.028714 3.680123 2.445891 16 H 2.128930 3.408884 3.679949 4.232268 3.680127 17 H 2.128916 2.686373 2.445588 3.679953 3.028776 6 7 8 9 10 6 C 0.000000 7 H 1.090160 0.000000 8 H 1.090160 1.786513 0.000000 9 H 1.090165 1.786519 1.786519 0.000000 10 C 2.464874 2.686401 2.686401 3.408890 0.000000 11 H 3.408861 3.679995 3.679992 4.232256 1.090158 12 H 2.686439 3.028730 2.445723 3.680052 1.090168 13 H 2.686445 2.445728 3.028739 3.680056 1.090168 14 C 2.464901 3.408883 2.686436 2.686487 2.464862 15 H 2.686459 3.680062 3.028742 2.445811 3.408877 16 H 2.686489 3.680066 2.445789 3.028845 2.686384 17 H 3.408889 4.232239 3.680044 3.680075 2.686413 11 12 13 14 15 11 H 0.000000 12 H 1.786513 0.000000 13 H 1.786513 1.786530 0.000000 14 C 2.686379 2.686424 3.408877 0.000000 15 H 3.680002 3.680024 4.232279 1.090162 0.000000 16 H 3.028649 2.445696 3.680014 1.090166 1.786519 17 H 2.445682 3.028756 3.680012 1.090168 1.786520 16 17 16 H 0.000000 17 H 1.786521 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): 4.6174915 4.6174464 4.6173984 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 213.0902641389 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= 0.000006 -0.000001 -0.000001 Rot= 1.000000 -0.000001 -0.000001 -0.000004 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=43473329. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181273220 A.U. after 4 cycles NFock= 4 Conv=0.80D-08 -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 7 -0.000002285 0.000000587 0.000000004 2 6 0.000001214 -0.000000312 0.000000140 3 1 -0.000000410 -0.000000713 -0.000000110 4 1 0.000000416 -0.000000220 -0.000000391 5 1 -0.000000181 0.000000464 -0.000000118 6 6 0.000001104 -0.000000285 0.000000022 7 1 -0.000000168 0.000000612 -0.000000073 8 1 -0.000000199 0.000000610 0.000000181 9 1 -0.000000432 0.000000103 -0.000000028 10 6 0.000001308 -0.000000204 -0.000000030 11 1 -0.000000449 -0.000000309 0.000000063 12 1 -0.000000550 0.000000341 0.000000406 13 1 -0.000000540 0.000000250 -0.000000531 14 6 0.000001244 -0.000000351 -0.000000151 15 1 -0.000000116 0.000000276 0.000000036 16 1 0.000000260 -0.000000125 0.000000381 17 1 -0.000000215 -0.000000725 0.000000198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002285 RMS 0.000000573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000879 RMS 0.000000368 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= -1.05D-09 DEPred=-1.49D-09 R= 7.05D-01 Trust test= 7.05D-01 RLast= 7.19D-04 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00228 0.00230 0.00230 0.00321 0.04734 Eigenvalues --- 0.04734 0.04869 0.05821 0.05823 0.05823 Eigenvalues --- 0.05823 0.05823 0.05823 0.05823 0.05839 Eigenvalues --- 0.14383 0.14384 0.14445 0.15925 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16422 0.28724 Eigenvalues --- 0.29473 0.29480 0.29692 0.34682 0.34683 Eigenvalues --- 0.34686 0.34686 0.34689 0.34690 0.34691 Eigenvalues --- 0.34691 0.34691 0.34692 0.34715 0.35086 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-4.24721226D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.73254 0.25899 0.00843 0.00004 Iteration 1 RMS(Cart)= 0.00003620 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 2.85240 0.00000 -0.00001 0.00001 0.00000 2.85240 R2 2.85239 0.00000 -0.00001 0.00001 0.00000 2.85239 R3 2.85242 0.00000 0.00000 0.00000 0.00000 2.85242 R4 2.85240 0.00000 -0.00001 0.00001 0.00000 2.85240 R5 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R6 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R7 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R8 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R9 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R10 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R11 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R12 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R13 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R14 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R15 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R16 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 A1 1.91067 0.00000 0.00000 0.00000 0.00000 1.91066 A2 1.91060 0.00000 0.00000 0.00000 0.00000 1.91061 A3 1.91064 0.00000 0.00000 0.00000 0.00000 1.91063 A4 1.91062 0.00000 0.00000 0.00000 0.00000 1.91063 A5 1.91067 0.00000 0.00000 0.00000 0.00000 1.91066 A6 1.91060 0.00000 0.00000 0.00000 0.00000 1.91061 A7 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A8 1.90050 0.00000 0.00000 0.00000 0.00000 1.90050 A9 1.90051 0.00000 0.00000 0.00000 0.00000 1.90052 A10 1.92065 0.00000 0.00000 0.00000 0.00000 1.92065 A11 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A12 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A13 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A14 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A15 1.90052 0.00000 0.00000 0.00000 0.00000 1.90052 A16 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A17 1.92066 0.00000 0.00000 0.00000 0.00000 1.92067 A18 1.92066 0.00000 0.00000 0.00000 0.00000 1.92067 A19 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A20 1.90051 0.00000 0.00000 0.00000 0.00000 1.90051 A21 1.90051 0.00000 0.00000 0.00000 0.00000 1.90051 A22 1.92065 0.00000 0.00000 0.00000 0.00000 1.92065 A23 1.92065 0.00000 0.00000 0.00000 0.00000 1.92065 A24 1.92067 0.00000 0.00000 0.00000 0.00000 1.92066 A25 1.90051 0.00000 0.00000 0.00000 0.00000 1.90052 A26 1.90050 0.00000 0.00000 0.00000 0.00000 1.90050 A27 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A28 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A29 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A30 1.92065 0.00000 0.00000 0.00000 0.00000 1.92065 D1 3.14151 0.00000 0.00004 0.00004 0.00009 -3.14159 D2 -1.04729 0.00000 0.00004 0.00004 0.00008 -1.04720 D3 1.04712 0.00000 0.00004 0.00004 0.00009 1.04721 D4 -1.04729 0.00000 0.00004 0.00005 0.00009 -1.04720 D5 1.04710 0.00000 0.00004 0.00005 0.00009 1.04718 D6 3.14151 0.00000 0.00004 0.00005 0.00009 -3.14159 D7 1.04706 0.00000 0.00005 0.00005 0.00009 1.04715 D8 3.14144 0.00000 0.00004 0.00005 0.00009 3.14153 D9 -1.04733 0.00000 0.00005 0.00005 0.00009 -1.04724 D10 1.04719 0.00000 -0.00001 0.00001 0.00000 1.04718 D11 3.14156 0.00000 -0.00001 0.00001 0.00000 3.14156 D12 -1.04722 0.00000 -0.00001 0.00001 0.00000 -1.04722 D13 -1.04719 0.00000 -0.00001 0.00001 0.00000 -1.04719 D14 1.04719 0.00000 -0.00001 0.00001 -0.00001 1.04718 D15 -3.14159 0.00000 -0.00001 0.00001 -0.00001 3.14159 D16 -3.14156 0.00000 -0.00001 0.00001 -0.00001 -3.14157 D17 -1.04718 0.00000 -0.00002 0.00001 -0.00001 -1.04719 D18 1.04722 0.00000 -0.00001 0.00001 -0.00001 1.04721 D19 1.04719 0.00000 -0.00002 0.00001 -0.00001 1.04718 D20 3.14157 0.00000 -0.00002 0.00000 -0.00001 3.14156 D21 -1.04720 0.00000 -0.00002 0.00001 -0.00001 -1.04721 D22 -3.14159 0.00000 -0.00002 0.00000 -0.00001 3.14159 D23 -1.04720 0.00000 -0.00002 0.00000 -0.00001 -1.04721 D24 1.04721 0.00000 -0.00002 0.00001 -0.00001 1.04720 D25 -1.04718 0.00000 -0.00002 0.00000 -0.00001 -1.04719 D26 1.04721 0.00000 -0.00002 0.00000 -0.00001 1.04720 D27 -3.14156 0.00000 -0.00002 0.00000 -0.00001 -3.14157 D28 1.04729 0.00000 -0.00004 -0.00001 -0.00005 1.04724 D29 -3.14148 0.00000 -0.00004 -0.00001 -0.00005 -3.14154 D30 -1.04710 0.00000 -0.00004 -0.00001 -0.00005 -1.04716 D31 -1.04716 0.00000 -0.00004 -0.00001 -0.00005 -1.04721 D32 1.04725 0.00000 -0.00004 -0.00001 -0.00005 1.04720 D33 -3.14156 0.00000 -0.00004 -0.00001 -0.00005 3.14158 D34 -3.14155 0.00000 -0.00004 -0.00001 -0.00005 3.14159 D35 -1.04714 0.00000 -0.00004 -0.00001 -0.00005 -1.04719 D36 1.04724 0.00000 -0.00004 -0.00001 -0.00005 1.04719 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.914652D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.098392 0.377030 0.000000 2 6 0 0.601527 1.088595 1.232432 3 1 0 0.233052 2.114557 1.222760 4 1 0 0.232820 0.567450 2.116131 5 1 0 1.691632 1.082960 1.222955 6 6 0 0.601345 -1.046128 0.000085 7 1 0 0.232646 -1.550696 0.893348 8 1 0 0.232723 -1.550775 -0.893165 9 1 0 1.691455 -1.035244 0.000131 10 6 0 -1.411043 0.377216 -0.000071 11 1 0 -1.763847 1.408706 -0.000126 12 1 0 -1.764031 -0.138485 -0.893332 13 1 0 -1.764116 -0.138419 0.893195 14 6 0 0.601643 1.088489 -1.232446 15 1 0 1.691748 1.082859 -1.222863 16 1 0 0.233023 0.567266 -2.116135 17 1 0 0.233163 2.114451 -1.222898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509423 0.000000 3 H 2.128914 1.090167 0.000000 4 H 2.128930 1.090165 1.786519 0.000000 5 H 2.128937 1.090162 1.786519 1.786519 0.000000 6 C 1.509417 2.464898 3.408886 2.686465 2.686476 7 H 2.128902 2.686431 3.680026 2.445760 3.028767 8 H 2.128902 3.408879 4.232233 3.680047 3.680074 9 H 2.128936 2.686485 3.680082 3.028812 2.445830 10 C 1.509435 2.464865 2.686394 2.686407 3.408880 11 H 2.128917 2.686385 2.445666 3.028685 3.679997 12 H 2.128948 3.408881 3.679998 3.680031 4.232282 13 H 2.128948 2.686430 3.028728 2.445726 3.680041 14 C 1.509423 2.464878 2.686393 3.408882 2.686466 15 H 2.128937 2.686464 3.028740 3.680081 2.445818 16 H 2.128930 3.408883 3.679990 4.232266 3.680082 17 H 2.128914 2.686396 2.445658 3.679990 3.028746 6 7 8 9 10 6 C 0.000000 7 H 1.090159 0.000000 8 H 1.090159 1.786513 0.000000 9 H 1.090165 1.786519 1.786519 0.000000 10 C 2.464876 2.686402 2.686398 3.408891 0.000000 11 H 3.408863 3.679993 3.679992 4.232258 1.090157 12 H 2.686450 3.028744 2.445729 3.680060 1.090167 13 H 2.686445 2.445728 3.028729 3.680058 1.090167 14 C 2.464898 3.408879 2.686435 2.686480 2.464865 15 H 2.686478 3.680073 3.028776 2.445828 3.408880 16 H 2.686463 3.680047 2.445762 3.028802 2.686409 17 H 3.408886 4.232233 3.680028 3.680080 2.686392 11 12 13 14 15 11 H 0.000000 12 H 1.786510 0.000000 13 H 1.786510 1.786527 0.000000 14 C 2.686390 2.686425 3.408880 0.000000 15 H 3.679999 3.680038 4.232282 1.090162 0.000000 16 H 3.028697 2.445722 3.680030 1.090165 1.786519 17 H 2.445669 3.028716 3.679999 1.090167 1.786519 16 17 16 H 0.000000 17 H 1.786519 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): 4.6174831 4.6174431 4.6174070 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 213.0902663041 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= -0.000002 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 0.000002 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=43473329. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181273221 A.U. after 3 cycles NFock= 3 Conv=0.87D-08 -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 7 -0.000001088 0.000000269 0.000000001 2 6 0.000000069 -0.000000266 -0.000000321 3 1 -0.000000077 0.000000075 -0.000000138 4 1 -0.000000134 -0.000000073 0.000000053 5 1 0.000000151 -0.000000060 -0.000000017 6 6 0.000000143 0.000000198 -0.000000002 7 1 -0.000000114 0.000000073 0.000000106 8 1 -0.000000091 0.000000080 -0.000000130 9 1 0.000000159 0.000000120 0.000000015 10 6 0.000001427 -0.000000055 0.000000000 11 1 -0.000000147 0.000000075 -0.000000019 12 1 -0.000000148 -0.000000080 -0.000000084 13 1 -0.000000148 -0.000000048 0.000000111 14 6 0.000000069 -0.000000266 0.000000320 15 1 0.000000143 -0.000000054 0.000000018 16 1 -0.000000132 -0.000000072 -0.000000051 17 1 -0.000000083 0.000000083 0.000000139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001427 RMS 0.000000283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000984 RMS 0.000000165 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= -1.72D-10 DEPred=-1.91D-10 R= 8.97D-01 Trust test= 8.97D-01 RLast= 3.06D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 1 1 0 Eigenvalues --- 0.00223 0.00230 0.00230 0.00381 0.04731 Eigenvalues --- 0.04734 0.04740 0.05819 0.05823 0.05823 Eigenvalues --- 0.05823 0.05823 0.05823 0.05823 0.05826 Eigenvalues --- 0.14382 0.14384 0.14485 0.15612 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16082 0.28668 Eigenvalues --- 0.29473 0.29475 0.32268 0.34671 0.34678 Eigenvalues --- 0.34683 0.34686 0.34687 0.34690 0.34690 Eigenvalues --- 0.34691 0.34691 0.34692 0.34709 0.35531 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-4.52739520D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.82143 0.13459 0.04345 0.00055 -0.00002 Iteration 1 RMS(Cart)= 0.00000446 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 2.85240 0.00000 0.00000 0.00000 0.00000 2.85240 R2 2.85239 0.00000 0.00000 0.00000 0.00000 2.85238 R3 2.85242 0.00000 0.00000 0.00000 0.00000 2.85242 R4 2.85240 0.00000 0.00000 0.00000 0.00000 2.85240 R5 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R6 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R7 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R8 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R9 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R10 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R11 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R12 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R13 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R14 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R15 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R16 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 A1 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A2 1.91061 0.00000 0.00000 0.00000 0.00000 1.91061 A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A5 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A6 1.91061 0.00000 0.00000 0.00000 0.00000 1.91061 A7 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A8 1.90050 0.00000 0.00000 0.00000 0.00000 1.90050 A9 1.90052 0.00000 0.00000 0.00000 0.00000 1.90052 A10 1.92065 0.00000 0.00000 0.00000 0.00000 1.92065 A11 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A12 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A13 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A14 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A15 1.90052 0.00000 0.00000 0.00000 0.00000 1.90052 A16 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A17 1.92067 0.00000 0.00000 0.00000 0.00000 1.92067 A18 1.92067 0.00000 0.00000 0.00000 0.00000 1.92067 A19 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A20 1.90051 0.00000 0.00000 0.00000 0.00000 1.90051 A21 1.90051 0.00000 0.00000 0.00000 0.00000 1.90051 A22 1.92065 0.00000 0.00000 0.00000 0.00000 1.92065 A23 1.92065 0.00000 0.00000 0.00000 0.00000 1.92065 A24 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A25 1.90052 0.00000 0.00000 0.00000 0.00000 1.90052 A26 1.90050 0.00000 0.00000 0.00000 0.00000 1.90050 A27 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A28 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A29 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A30 1.92065 0.00000 0.00000 0.00000 0.00000 1.92065 D1 -3.14159 0.00000 -0.00001 0.00000 -0.00001 3.14159 D2 -1.04720 0.00000 -0.00001 0.00000 -0.00001 -1.04721 D3 1.04721 0.00000 -0.00001 0.00000 -0.00001 1.04720 D4 -1.04720 0.00000 -0.00001 0.00000 -0.00001 -1.04720 D5 1.04718 0.00000 -0.00001 0.00000 -0.00001 1.04718 D6 -3.14159 0.00000 -0.00001 0.00000 -0.00001 3.14159 D7 1.04715 0.00000 -0.00001 0.00000 -0.00001 1.04715 D8 3.14153 0.00000 -0.00001 0.00000 -0.00001 3.14153 D9 -1.04724 0.00000 -0.00001 0.00000 -0.00001 -1.04725 D10 1.04718 0.00000 0.00000 0.00001 0.00000 1.04719 D11 3.14156 0.00000 0.00000 0.00001 0.00000 3.14157 D12 -1.04722 0.00000 0.00000 0.00001 0.00000 -1.04722 D13 -1.04719 0.00000 0.00000 0.00000 0.00000 -1.04719 D14 1.04718 0.00000 0.00000 0.00000 0.00000 1.04719 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D17 -1.04719 0.00000 0.00000 0.00000 0.00000 -1.04719 D18 1.04721 0.00000 0.00000 0.00000 0.00000 1.04721 D19 1.04718 0.00000 0.00000 0.00001 0.00000 1.04718 D20 3.14156 0.00000 0.00000 0.00001 0.00000 3.14156 D21 -1.04721 0.00000 0.00000 0.00001 0.00000 -1.04720 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.04721 0.00000 0.00000 0.00000 0.00000 -1.04721 D24 1.04720 0.00000 0.00000 0.00000 0.00000 1.04721 D25 -1.04719 0.00000 0.00000 0.00000 0.00000 -1.04718 D26 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D27 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D28 1.04724 0.00000 0.00000 0.00000 0.00001 1.04724 D29 -3.14154 0.00000 0.00000 0.00000 0.00001 -3.14153 D30 -1.04716 0.00000 0.00000 0.00000 0.00001 -1.04715 D31 -1.04721 0.00000 0.00000 0.00001 0.00001 -1.04720 D32 1.04720 0.00000 0.00000 0.00001 0.00001 1.04721 D33 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D34 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D35 -1.04719 0.00000 0.00000 0.00001 0.00001 -1.04718 D36 1.04719 0.00000 0.00000 0.00001 0.00001 1.04720 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000014 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-6.902045D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.098391 0.377030 0.000000 2 6 0 0.601526 1.088594 1.232432 3 1 0 0.233056 2.114558 1.222755 4 1 0 0.232814 0.567453 2.116130 5 1 0 1.691632 1.082954 1.222957 6 6 0 0.601346 -1.046126 0.000085 7 1 0 0.232645 -1.550696 0.893346 8 1 0 0.232727 -1.550773 -0.893167 9 1 0 1.691457 -1.035240 0.000134 10 6 0 -1.411042 0.377215 -0.000071 11 1 0 -1.763849 1.408704 -0.000130 12 1 0 -1.764031 -0.138491 -0.893330 13 1 0 -1.764115 -0.138417 0.893197 14 6 0 0.601642 1.088489 -1.232445 15 1 0 1.691747 1.082853 -1.222866 16 1 0 0.233016 0.567270 -2.116134 17 1 0 0.233168 2.114453 -1.222893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509423 0.000000 3 H 2.128913 1.090168 0.000000 4 H 2.128929 1.090165 1.786520 0.000000 5 H 2.128936 1.090162 1.786519 1.786519 0.000000 6 C 1.509416 2.464896 3.408884 2.686467 2.686471 7 H 2.128901 2.686430 3.680027 2.445763 3.028762 8 H 2.128901 3.408877 4.232231 3.680048 3.680068 9 H 2.128935 2.686481 3.680077 3.028812 2.445821 10 C 1.509433 2.464864 2.686396 2.686403 3.408879 11 H 2.128917 2.686387 2.445671 3.028683 3.680000 12 H 2.128947 3.408880 3.680001 3.680027 4.232282 13 H 2.128947 2.686429 3.028729 2.445720 3.680038 14 C 1.509423 2.464877 2.686388 3.408881 2.686468 15 H 2.128936 2.686466 3.028739 3.680084 2.445823 16 H 2.128929 3.408881 3.679984 4.232264 3.680084 17 H 2.128913 2.686390 2.445648 3.679984 3.028743 6 7 8 9 10 6 C 0.000000 7 H 1.090159 0.000000 8 H 1.090159 1.786514 0.000000 9 H 1.090165 1.786520 1.786520 0.000000 10 C 2.464874 2.686399 2.686398 3.408889 0.000000 11 H 3.408862 3.679991 3.679991 4.232257 1.090157 12 H 2.686448 3.028738 2.445728 3.680059 1.090167 13 H 2.686447 2.445728 3.028733 3.680059 1.090167 14 C 2.464896 3.408877 2.686431 2.686479 2.464864 15 H 2.686472 3.680069 3.028766 2.445822 3.408879 16 H 2.686465 3.680048 2.445762 3.028808 2.686405 17 H 3.408884 4.232231 3.680027 3.680076 2.686395 11 12 13 14 15 11 H 0.000000 12 H 1.786510 0.000000 13 H 1.786510 1.786527 0.000000 14 C 2.686389 2.686427 3.408880 0.000000 15 H 3.680001 3.680038 4.232282 1.090162 0.000000 16 H 3.028688 2.445720 3.680027 1.090165 1.786519 17 H 2.445671 3.028725 3.680000 1.090168 1.786519 16 17 16 H 0.000000 17 H 1.786520 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): 4.6174865 4.6174475 4.6174138 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 213.0903556621 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= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=43473329. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181273221 A.U. after 3 cycles NFock= 3 Conv=0.94D-08 -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 7 -0.000000390 0.000000071 0.000000000 2 6 0.000000035 0.000000073 0.000000097 3 1 -0.000000031 0.000000021 0.000000004 4 1 -0.000000018 -0.000000018 0.000000003 5 1 -0.000000014 -0.000000009 -0.000000042 6 6 0.000000101 -0.000000254 -0.000000002 7 1 -0.000000018 0.000000002 0.000000012 8 1 -0.000000012 0.000000004 -0.000000012 9 1 -0.000000024 0.000000046 0.000000003 10 6 0.000000479 -0.000000009 0.000000002 11 1 -0.000000039 0.000000051 -0.000000003 12 1 -0.000000022 -0.000000026 -0.000000037 13 1 -0.000000022 -0.000000021 0.000000036 14 6 0.000000033 0.000000076 -0.000000097 15 1 -0.000000011 -0.000000016 0.000000039 16 1 -0.000000023 -0.000000014 -0.000000003 17 1 -0.000000022 0.000000021 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000479 RMS 0.000000100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000395 RMS 0.000000054 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= -7.33D-12 DEPred=-6.90D-12 R= 1.06D+00 Trust test= 1.06D+00 RLast= 3.70D-05 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 1 1 0 Eigenvalues --- 0.00214 0.00230 0.00230 0.00410 0.04731 Eigenvalues --- 0.04734 0.04917 0.05815 0.05823 0.05823 Eigenvalues --- 0.05823 0.05823 0.05823 0.05826 0.05834 Eigenvalues --- 0.14380 0.14384 0.14570 0.14669 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16009 0.16427 0.25604 Eigenvalues --- 0.29461 0.29473 0.33249 0.34668 0.34683 Eigenvalues --- 0.34686 0.34687 0.34690 0.34690 0.34691 Eigenvalues --- 0.34691 0.34692 0.34707 0.35005 0.35365 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.94719506D-13. DidBck=F Rises=F RFO-DIIS coefs: 1.13639 -0.08932 -0.03266 -0.01387 -0.00054 Iteration 1 RMS(Cart)= 0.00000117 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 2.85240 0.00000 0.00000 0.00000 0.00000 2.85240 R2 2.85238 0.00000 0.00000 0.00000 0.00000 2.85238 R3 2.85242 0.00000 0.00000 0.00000 0.00000 2.85241 R4 2.85240 0.00000 0.00000 0.00000 0.00000 2.85240 R5 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R6 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R7 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R8 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R9 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R10 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R11 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R12 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R13 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R14 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R15 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R16 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 A1 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A2 1.91061 0.00000 0.00000 0.00000 0.00000 1.91061 A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A5 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A6 1.91061 0.00000 0.00000 0.00000 0.00000 1.91061 A7 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A8 1.90050 0.00000 0.00000 0.00000 0.00000 1.90050 A9 1.90052 0.00000 0.00000 0.00000 0.00000 1.90052 A10 1.92065 0.00000 0.00000 0.00000 0.00000 1.92066 A11 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A12 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A13 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A14 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A15 1.90052 0.00000 0.00000 0.00000 0.00000 1.90052 A16 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A17 1.92067 0.00000 0.00000 0.00000 0.00000 1.92067 A18 1.92067 0.00000 0.00000 0.00000 0.00000 1.92067 A19 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A20 1.90051 0.00000 0.00000 0.00000 0.00000 1.90051 A21 1.90051 0.00000 0.00000 0.00000 0.00000 1.90051 A22 1.92065 0.00000 0.00000 0.00000 0.00000 1.92065 A23 1.92065 0.00000 0.00000 0.00000 0.00000 1.92065 A24 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A25 1.90052 0.00000 0.00000 0.00000 0.00000 1.90052 A26 1.90050 0.00000 0.00000 0.00000 0.00000 1.90050 A27 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A28 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A29 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A30 1.92065 0.00000 0.00000 0.00000 0.00000 1.92066 D1 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 -1.04721 0.00000 0.00000 0.00000 0.00000 -1.04721 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04718 0.00000 0.00000 0.00000 0.00000 1.04718 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.04715 0.00000 0.00000 0.00000 0.00000 1.04715 D8 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D9 -1.04725 0.00000 0.00000 0.00000 0.00000 -1.04725 D10 1.04719 0.00000 0.00000 0.00000 0.00000 1.04719 D11 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D12 -1.04722 0.00000 0.00000 0.00000 0.00000 -1.04721 D13 -1.04719 0.00000 0.00000 0.00000 0.00000 -1.04719 D14 1.04719 0.00000 0.00000 0.00000 0.00000 1.04719 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D17 -1.04719 0.00000 0.00000 0.00000 0.00000 -1.04719 D18 1.04721 0.00000 0.00000 0.00000 0.00000 1.04721 D19 1.04718 0.00000 0.00000 0.00000 0.00000 1.04718 D20 3.14156 0.00000 0.00000 0.00000 0.00000 3.14157 D21 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.04721 0.00000 0.00000 0.00000 0.00000 -1.04721 D24 1.04721 0.00000 0.00000 0.00000 0.00000 1.04721 D25 -1.04718 0.00000 0.00000 0.00000 0.00000 -1.04718 D26 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D27 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D28 1.04724 0.00000 0.00000 0.00000 0.00000 1.04725 D29 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D30 -1.04715 0.00000 0.00000 0.00000 0.00000 -1.04715 D31 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D32 1.04721 0.00000 0.00000 0.00000 0.00000 1.04721 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D35 -1.04718 0.00000 0.00000 0.00000 0.00000 -1.04718 D36 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000004 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-5.867891D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5094 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5094 -DE/DX = 0.0 ! ! R3 R(1,10) 1.5094 -DE/DX = 0.0 ! ! R4 R(1,14) 1.5094 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0902 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0902 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0902 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0902 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0902 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0902 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0902 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0902 -DE/DX = 0.0 ! ! R13 R(10,13) 1.0902 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0902 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0902 -DE/DX = 0.0 ! ! R16 R(14,17) 1.0902 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.4728 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.4698 -DE/DX = 0.0 ! ! A3 A(2,1,14) 109.4712 -DE/DX = 0.0 ! ! A4 A(6,1,10) 109.4708 -DE/DX = 0.0 ! ! A5 A(6,1,14) 109.4728 -DE/DX = 0.0 ! ! A6 A(10,1,14) 109.4698 -DE/DX = 0.0 ! ! A7 A(1,2,3) 108.8893 -DE/DX = 0.0 ! ! A8 A(1,2,4) 108.8907 -DE/DX = 0.0 ! ! A9 A(1,2,5) 108.8915 -DE/DX = 0.0 ! ! A10 A(3,2,4) 110.0454 -DE/DX = 0.0 ! ! A11 A(3,2,5) 110.0456 -DE/DX = 0.0 ! ! A12 A(4,2,5) 110.0458 -DE/DX = 0.0 ! ! A13 A(1,6,7) 108.8893 -DE/DX = 0.0 ! ! A14 A(1,6,8) 108.8893 -DE/DX = 0.0 ! ! A15 A(1,6,9) 108.8917 -DE/DX = 0.0 ! ! A16 A(7,6,8) 110.046 -DE/DX = 0.0 ! ! A17 A(7,6,9) 110.0461 -DE/DX = 0.0 ! ! A18 A(8,6,9) 110.0461 -DE/DX = 0.0 ! ! A19 A(1,10,11) 108.8895 -DE/DX = 0.0 ! ! A20 A(1,10,12) 108.8913 -DE/DX = 0.0 ! ! A21 A(1,10,13) 108.8913 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.0452 -DE/DX = 0.0 ! ! A23 A(11,10,13) 110.0452 -DE/DX = 0.0 ! ! A24 A(12,10,13) 110.0459 -DE/DX = 0.0 ! ! A25 A(1,14,15) 108.8915 -DE/DX = 0.0 ! ! A26 A(1,14,16) 108.8907 -DE/DX = 0.0 ! ! A27 A(1,14,17) 108.8893 -DE/DX = 0.0 ! ! A28 A(15,14,16) 110.0458 -DE/DX = 0.0 ! ! A29 A(15,14,17) 110.0456 -DE/DX = 0.0 ! ! A30 A(16,14,17) 110.0454 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -180.0001 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -60.0009 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 60.0 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) -60.0004 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 59.9988 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) 179.9997 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) 59.997 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 179.9962 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) -60.0029 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 59.9995 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) 179.9984 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) -60.001 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -59.9995 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 59.9994 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) 179.9999 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) -179.9986 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) -59.9996 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) 60.0009 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) 59.9991 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) 179.9984 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) -60.0003 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 179.9999 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) -60.0008 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) 60.0006 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -59.9992 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 60.0001 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) -179.9986 -DE/DX = 0.0 ! ! D28 D(2,1,14,15) 60.0027 -DE/DX = 0.0 ! ! D29 D(2,1,14,16) -179.9964 -DE/DX = 0.0 ! ! D30 D(2,1,14,17) -59.9972 -DE/DX = 0.0 ! ! D31 D(6,1,14,15) -60.0002 -DE/DX = 0.0 ! ! D32 D(6,1,14,16) 60.0007 -DE/DX = 0.0 ! ! D33 D(6,1,14,17) 179.9999 -DE/DX = 0.0 ! ! D34 D(10,1,14,15) -179.9999 -DE/DX = 0.0 ! ! D35 D(10,1,14,16) -59.9989 -DE/DX = 0.0 ! ! D36 D(10,1,14,17) 60.0002 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.098391 0.377030 0.000000 2 6 0 0.601526 1.088594 1.232432 3 1 0 0.233056 2.114558 1.222755 4 1 0 0.232814 0.567453 2.116130 5 1 0 1.691632 1.082954 1.222957 6 6 0 0.601346 -1.046126 0.000085 7 1 0 0.232645 -1.550696 0.893346 8 1 0 0.232727 -1.550773 -0.893167 9 1 0 1.691457 -1.035240 0.000134 10 6 0 -1.411042 0.377215 -0.000071 11 1 0 -1.763849 1.408704 -0.000130 12 1 0 -1.764031 -0.138491 -0.893330 13 1 0 -1.764115 -0.138417 0.893197 14 6 0 0.601642 1.088489 -1.232445 15 1 0 1.691747 1.082853 -1.222866 16 1 0 0.233016 0.567270 -2.116134 17 1 0 0.233168 2.114453 -1.222893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509423 0.000000 3 H 2.128913 1.090168 0.000000 4 H 2.128929 1.090165 1.786520 0.000000 5 H 2.128936 1.090162 1.786519 1.786519 0.000000 6 C 1.509416 2.464896 3.408884 2.686467 2.686471 7 H 2.128901 2.686430 3.680027 2.445763 3.028762 8 H 2.128901 3.408877 4.232231 3.680048 3.680068 9 H 2.128935 2.686481 3.680077 3.028812 2.445821 10 C 1.509433 2.464864 2.686396 2.686403 3.408879 11 H 2.128917 2.686387 2.445671 3.028683 3.680000 12 H 2.128947 3.408880 3.680001 3.680027 4.232282 13 H 2.128947 2.686429 3.028729 2.445720 3.680038 14 C 1.509423 2.464877 2.686388 3.408881 2.686468 15 H 2.128936 2.686466 3.028739 3.680084 2.445823 16 H 2.128929 3.408881 3.679984 4.232264 3.680084 17 H 2.128913 2.686390 2.445648 3.679984 3.028743 6 7 8 9 10 6 C 0.000000 7 H 1.090159 0.000000 8 H 1.090159 1.786514 0.000000 9 H 1.090165 1.786520 1.786520 0.000000 10 C 2.464874 2.686399 2.686398 3.408889 0.000000 11 H 3.408862 3.679991 3.679991 4.232257 1.090157 12 H 2.686448 3.028738 2.445728 3.680059 1.090167 13 H 2.686447 2.445728 3.028733 3.680059 1.090167 14 C 2.464896 3.408877 2.686431 2.686479 2.464864 15 H 2.686472 3.680069 3.028766 2.445822 3.408879 16 H 2.686465 3.680048 2.445762 3.028808 2.686405 17 H 3.408884 4.232231 3.680027 3.680076 2.686395 11 12 13 14 15 11 H 0.000000 12 H 1.786510 0.000000 13 H 1.786510 1.786527 0.000000 14 C 2.686389 2.686427 3.408880 0.000000 15 H 3.680001 3.680038 4.232282 1.090162 0.000000 16 H 3.028688 2.445720 3.680027 1.090165 1.786519 17 H 2.445671 3.028725 3.680000 1.090168 1.786519 16 17 16 H 0.000000 17 H 1.786520 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): 4.6174865 4.6174475 4.6174138 ********************************************************************** 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 -- 1.86857 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 -- 2.47240 2.47842 2.47842 2.47842 2.66409 Alpha virt. eigenvalues -- 2.66409 2.66409 2.71267 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 N 6.780348 0.240685 -0.028840 -0.028838 -0.028838 0.240683 2 C 0.240685 4.928704 0.390122 0.390122 0.390122 -0.045923 3 H -0.028840 0.390122 0.499901 -0.023037 -0.023036 0.003862 4 H -0.028838 0.390122 -0.023037 0.499896 -0.023036 -0.002990 5 H -0.028838 0.390122 -0.023036 -0.023036 0.499893 -0.002989 6 C 0.240683 -0.045923 0.003862 -0.002990 -0.002989 4.928681 7 H -0.028839 -0.002990 0.000010 0.003156 -0.000389 0.390123 8 H -0.028839 0.003862 -0.000192 0.000010 0.000010 0.390123 9 H -0.028838 -0.002990 0.000010 -0.000389 0.003155 0.390122 10 C 0.240689 -0.045927 -0.002990 -0.002990 0.003862 -0.045925 11 H -0.028839 -0.002990 0.003156 -0.000389 0.000010 0.003862 12 H -0.028838 0.003862 0.000010 0.000010 -0.000192 -0.002990 13 H -0.028838 -0.002990 -0.000389 0.003156 0.000010 -0.002990 14 C 0.240685 -0.045925 -0.002990 0.003862 -0.002989 -0.045923 15 H -0.028838 -0.002989 -0.000389 0.000010 0.003155 -0.002989 16 H -0.028838 0.003862 0.000010 -0.000192 0.000010 -0.002990 17 H -0.028840 -0.002990 0.003156 0.000010 -0.000389 0.003862 7 8 9 10 11 12 1 N -0.028839 -0.028839 -0.028838 0.240689 -0.028839 -0.028838 2 C -0.002990 0.003862 -0.002990 -0.045927 -0.002990 0.003862 3 H 0.000010 -0.000192 0.000010 -0.002990 0.003156 0.000010 4 H 0.003156 0.000010 -0.000389 -0.002990 -0.000389 0.000010 5 H -0.000389 0.000010 0.003155 0.003862 0.000010 -0.000192 6 C 0.390123 0.390123 0.390122 -0.045925 0.003862 -0.002990 7 H 0.499901 -0.023037 -0.023037 -0.002990 0.000010 -0.000389 8 H -0.023037 0.499901 -0.023037 -0.002990 0.000010 0.003156 9 H -0.023037 -0.023037 0.499896 0.003862 -0.000192 0.000010 10 C -0.002990 -0.002990 0.003862 4.928719 0.390123 0.390121 11 H 0.000010 0.000010 -0.000192 0.390123 0.499896 -0.023036 12 H -0.000389 0.003156 0.000010 0.390121 -0.023036 0.499893 13 H 0.003156 -0.000389 0.000010 0.390120 -0.023036 -0.023036 14 C 0.003862 -0.002990 -0.002990 -0.045927 -0.002990 -0.002990 15 H 0.000010 -0.000389 0.003155 0.003862 0.000010 0.000010 16 H 0.000010 0.003156 -0.000389 -0.002990 -0.000389 0.003156 17 H -0.000192 0.000010 0.000010 -0.002990 0.003156 -0.000389 13 14 15 16 17 1 N -0.028838 0.240685 -0.028838 -0.028838 -0.028840 2 C -0.002990 -0.045925 -0.002989 0.003862 -0.002990 3 H -0.000389 -0.002990 -0.000389 0.000010 0.003156 4 H 0.003156 0.003862 0.000010 -0.000192 0.000010 5 H 0.000010 -0.002989 0.003155 0.000010 -0.000389 6 C -0.002990 -0.045923 -0.002989 -0.002990 0.003862 7 H 0.003156 0.003862 0.000010 0.000010 -0.000192 8 H -0.000389 -0.002990 -0.000389 0.003156 0.000010 9 H 0.000010 -0.002990 0.003155 -0.000389 0.000010 10 C 0.390120 -0.045927 0.003862 -0.002990 -0.002990 11 H -0.023036 -0.002990 0.000010 -0.000389 0.003156 12 H -0.023036 -0.002990 0.000010 0.003156 -0.000389 13 H 0.499893 0.003862 -0.000192 0.000010 0.000010 14 C 0.003862 4.928704 0.390122 0.390122 0.390122 15 H -0.000192 0.390122 0.499893 -0.023036 -0.023036 16 H 0.000010 0.390122 -0.023036 0.499896 -0.023037 17 H 0.000010 0.390122 -0.023036 -0.023037 0.499901 Mulliken charges: 1 1 N -0.397027 2 C -0.195627 3 H 0.181625 4 H 0.181628 5 H 0.181630 6 C -0.195610 7 H 0.181623 8 H 0.181623 9 H 0.181628 10 C -0.195638 11 H 0.181628 12 H 0.181631 13 H 0.181631 14 C -0.195627 15 H 0.181630 16 H 0.181628 17 H 0.181625 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.397027 2 C 0.349256 6 C 0.349265 10 C 0.349250 14 C 0.349256 Electronic spatial extent (au): = 469.8933 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4725 Y= 1.8110 Z= 0.0000 Tot= 1.8717 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.7912 YY= -25.1550 ZZ= -25.8377 XY= 0.1782 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1966 YY= 0.4397 ZZ= -0.2431 XY= 0.1782 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -8.7584 YYY= -29.7736 ZZZ= 0.0000 XYY= -1.9052 XXY= -9.7243 XXZ= -0.0001 XZZ= -1.9724 YZZ= -8.9370 YYZ= 0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -170.2739 YYYY= -194.6768 ZZZZ= -171.5192 XXXY= -3.3035 XXXZ= 0.0006 YYYX= -6.7958 YYYZ= -0.0001 ZZZX= -0.0010 ZZZY= 0.0006 XXYY= -64.1690 XXZZ= -60.4996 YYZZ= -60.2415 XXYZ= -0.0005 YYXZ= 0.0004 ZZXY= 3.8481 N-N= 2.130903556621D+02 E-N=-9.116413815013D+02 KE= 2.120121113269D+02 1\1\GINC-CX1-15-34-2\FOpt\RB3LYP\6-31G(d,p)\C4H12N1(1+)\SCAN-USER-1\25 -Jan-2014\0\\# opt=vtight b3lyp/6-31g(d,p) nosymm geom=connectivity in t=ultrafine\\[N(CH3)4]+ optimisation\\1,1\N,0.0983909701,0.3770301721, 0.0000001604\C,0.6015263009,1.088594488,1.2324316702\H,0.2330563528,2. 1145582594,1.2227554179\H,0.232814092,0.5674532634,2.1161304752\H,1.69 1632329,1.0829541317,1.222957053\C,0.6013461594,-1.0461262489,0.000084 5391\H,0.2326453242,-1.5506957709,0.8933461278\H,0.2327270187,-1.55077 25443,-0.8931673924\H,1.6914565642,-1.0352399858,0.0001339058\C,-1.411 0420902,0.3772148105,-0.0000707793\H,-1.7638485301,1.4087044153,-0.000 1298157\H,-1.7640314863,-0.1384906825,-0.8933296632\H,-1.7641154126,-0 .1384171449,0.8931973897\C,0.6016420907,1.0884891017,-1.2324449099\H,1 .6917472203,1.0828525981,-1.2228657505\H,0.2330156024,0.5672704137,-2. 1161337976\H,0.2331684945,2.1144527235,-1.2228926304\\Version=ES64L-G0 9RevD.01\HF=-214.1812732\RMSD=9.428e-09\RMSF=1.003e-07\Dipole=-0.00001 14,0.0000086,0.\Quadrupole=-0.1461591,0.3268785,-0.1807194,0.1324509,0 .,0.0000002\PG=C01 [X(C4H12N1)]\\@ YOU SHOULDN'T LET PEOPLE DRIVE YOU CRAZY WHEN YOU KNOW IT'S WITHIN WALKING DISTANCE. Job cpu time: 0 days 0 hours 8 minutes 55.2 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Sat Jan 25 15:06:48 2014.