Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/69500/Gau-29291.inp -scrdir=/home/scan-user-1/run/69500/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 29292. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 21-Jan-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3652566.cx1b/rwf ------------------------------------------ # opt b3lyp/3-21g nosymm geom=connectivity ------------------------------------------ 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=5,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=5,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------- N1stopt ------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C 3.43138 -2.86421 1.2574 H 4.50137 -2.86439 1.2575 H 3.07488 -1.85534 1.25731 H 3.07454 -3.36849 2.13106 C 1.37803 -3.59014 0. H 1.02138 -2.58134 0.00196 H 1.02136 -4.09285 -0.87463 H 1.02136 -4.09624 0.87267 C 3.43135 -5.0421 0. H 3.07448 -5.54656 -0.87353 H 4.50135 -5.04211 -0.00023 H 3.07487 -5.54643 0.87377 C 3.43138 -2.86421 -1.2574 H 3.07457 -1.85545 -1.2575 H 4.50137 -2.86406 -1.25731 H 3.07485 -3.36871 -2.13106 N 2.91803 -3.59016 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(1,17) 1.54 estimate D2E/DX2 ! ! R5 R(5,6) 1.07 estimate D2E/DX2 ! ! R6 R(5,7) 1.07 estimate D2E/DX2 ! ! R7 R(5,8) 1.07 estimate D2E/DX2 ! ! R8 R(5,17) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.07 estimate D2E/DX2 ! ! R12 R(9,17) 1.54 estimate D2E/DX2 ! ! R13 R(13,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 1.07 estimate D2E/DX2 ! ! R16 R(13,17) 1.54 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4713 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,17) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,17) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,17) 109.4712 estimate D2E/DX2 ! ! A7 A(6,5,7) 109.4713 estimate D2E/DX2 ! ! A8 A(6,5,8) 109.4712 estimate D2E/DX2 ! ! A9 A(6,5,17) 109.4712 estimate D2E/DX2 ! ! A10 A(7,5,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,5,17) 109.4712 estimate D2E/DX2 ! ! A12 A(8,5,17) 109.4712 estimate D2E/DX2 ! ! A13 A(10,9,11) 109.4713 estimate D2E/DX2 ! ! A14 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A15 A(10,9,17) 109.4712 estimate D2E/DX2 ! ! A16 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A17 A(11,9,17) 109.4712 estimate D2E/DX2 ! ! A18 A(12,9,17) 109.4712 estimate D2E/DX2 ! ! A19 A(14,13,15) 109.4713 estimate D2E/DX2 ! ! A20 A(14,13,16) 109.4712 estimate D2E/DX2 ! ! A21 A(14,13,17) 109.4712 estimate D2E/DX2 ! ! A22 A(15,13,16) 109.4712 estimate D2E/DX2 ! ! A23 A(15,13,17) 109.4712 estimate D2E/DX2 ! ! A24 A(16,13,17) 109.4712 estimate D2E/DX2 ! ! A25 A(1,17,5) 109.4712 estimate D2E/DX2 ! ! A26 A(1,17,9) 109.4712 estimate D2E/DX2 ! ! A27 A(1,17,13) 109.4713 estimate D2E/DX2 ! ! A28 A(5,17,9) 109.4712 estimate D2E/DX2 ! ! A29 A(5,17,13) 109.4712 estimate D2E/DX2 ! ! A30 A(9,17,13) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,17,5) 179.9889 estimate D2E/DX2 ! ! D2 D(2,1,17,9) 59.9889 estimate D2E/DX2 ! ! D3 D(2,1,17,13) -60.0111 estimate D2E/DX2 ! ! D4 D(3,1,17,5) -60.0111 estimate D2E/DX2 ! ! D5 D(3,1,17,9) 179.9889 estimate D2E/DX2 ! ! D6 D(3,1,17,13) 59.9889 estimate D2E/DX2 ! ! D7 D(4,1,17,5) 59.9889 estimate D2E/DX2 ! ! D8 D(4,1,17,9) -60.0111 estimate D2E/DX2 ! ! D9 D(4,1,17,13) 179.9889 estimate D2E/DX2 ! ! D10 D(6,5,17,1) 59.8889 estimate D2E/DX2 ! ! D11 D(6,5,17,9) 179.8889 estimate D2E/DX2 ! ! D12 D(6,5,17,13) -60.1111 estimate D2E/DX2 ! ! D13 D(7,5,17,1) 179.8889 estimate D2E/DX2 ! ! D14 D(7,5,17,9) -60.1111 estimate D2E/DX2 ! ! D15 D(7,5,17,13) 59.8889 estimate D2E/DX2 ! ! D16 D(8,5,17,1) -60.1111 estimate D2E/DX2 ! ! D17 D(8,5,17,9) 59.8889 estimate D2E/DX2 ! ! D18 D(8,5,17,13) 179.8889 estimate D2E/DX2 ! ! D19 D(10,9,17,1) 179.9866 estimate D2E/DX2 ! ! D20 D(10,9,17,5) 59.9867 estimate D2E/DX2 ! ! D21 D(10,9,17,13) -60.0133 estimate D2E/DX2 ! ! D22 D(11,9,17,1) -60.0133 estimate D2E/DX2 ! ! D23 D(11,9,17,5) 179.9867 estimate D2E/DX2 ! ! D24 D(11,9,17,13) 59.9867 estimate D2E/DX2 ! ! D25 D(12,9,17,1) 59.9867 estimate D2E/DX2 ! ! D26 D(12,9,17,5) -60.0133 estimate D2E/DX2 ! ! D27 D(12,9,17,13) 179.9867 estimate D2E/DX2 ! ! D28 D(14,13,17,1) -60.0103 estimate D2E/DX2 ! ! D29 D(14,13,17,5) 59.9897 estimate D2E/DX2 ! ! D30 D(14,13,17,9) 179.9897 estimate D2E/DX2 ! ! D31 D(15,13,17,1) 59.9897 estimate D2E/DX2 ! ! D32 D(15,13,17,5) 179.9897 estimate D2E/DX2 ! ! D33 D(15,13,17,9) -60.0103 estimate D2E/DX2 ! ! D34 D(16,13,17,1) 179.9897 estimate D2E/DX2 ! ! D35 D(16,13,17,5) -60.0103 estimate D2E/DX2 ! ! D36 D(16,13,17,9) 59.9897 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 92 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.431375 -2.864208 1.257405 2 1 0 4.501375 -2.864390 1.257502 3 1 0 3.074880 -1.855341 1.257307 4 1 0 3.074543 -3.368493 2.131056 5 6 0 1.378033 -3.590145 0.000000 6 1 0 1.021379 -2.581337 0.001956 7 1 0 1.021360 -4.092849 -0.874628 8 1 0 1.021360 -4.096236 0.872672 9 6 0 3.431349 -5.042096 0.000000 10 1 0 3.074484 -5.546562 -0.873534 11 1 0 4.501348 -5.042109 -0.000235 12 1 0 3.074868 -5.546427 0.873769 13 6 0 3.431375 -2.864208 -1.257405 14 1 0 3.074572 -1.855450 -1.257496 15 1 0 4.501375 -2.864064 -1.257314 16 1 0 3.074850 -3.368711 -2.131056 17 7 0 2.918033 -3.590164 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 H 1.070000 1.747303 1.747303 0.000000 5 C 2.514809 3.444314 2.733067 2.732888 0.000000 6 H 2.732078 3.710376 2.513930 3.060746 1.070000 7 H 3.444313 4.262111 3.710597 3.711386 1.070000 8 H 2.733878 3.711610 3.063740 2.515691 1.070000 9 C 2.514809 2.732887 3.444314 2.733067 2.514810 10 H 3.444314 3.710981 4.262112 3.711003 2.732869 11 H 2.733085 2.514828 3.711026 3.062542 3.444314 12 H 2.732869 3.061943 3.710959 2.514790 2.733086 13 C 2.514810 2.733068 2.732888 3.444315 2.514809 14 H 2.733062 3.062506 2.514803 3.711009 2.732894 15 H 2.732894 2.514816 3.061981 3.710977 3.444314 16 H 3.444315 3.711016 3.710970 4.262113 2.733061 17 N 1.540000 2.148263 2.148263 2.148263 1.540000 6 7 8 9 10 6 H 0.000000 7 H 1.747303 0.000000 8 H 1.747303 1.747303 0.000000 9 C 3.444313 2.733878 2.732078 0.000000 10 H 3.711372 2.515671 3.060718 1.070000 0.000000 11 H 4.262111 3.711600 3.710386 1.070000 1.747303 12 H 3.710611 3.063768 2.513951 1.070000 1.747303 13 C 2.733878 2.732078 3.444313 2.514809 2.733085 14 H 2.515698 3.060755 3.711390 3.444314 3.711029 15 H 3.711613 3.710372 4.262111 2.733060 3.062532 16 H 3.063731 2.513923 3.710593 2.732894 2.514836 17 N 2.148263 2.148263 2.148263 1.540000 2.148263 11 12 13 14 15 11 H 0.000000 12 H 1.747303 0.000000 13 C 2.732869 3.444314 0.000000 14 H 3.710955 4.262112 1.070000 0.000000 15 H 2.514782 3.710998 1.070000 1.747303 0.000000 16 H 3.061953 3.710986 1.070000 1.747303 1.747303 17 N 2.148263 2.148263 1.540000 2.148263 2.148263 16 17 16 H 0.000000 17 N 2.148263 0.000000 Symmetry turned off by external request. This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4684125 4.4684121 4.4684107 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 69 basis functions, 111 primitive gaussians, 69 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 210.8242936966 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 69 RedAO= T NBF= 69 NBsUse= 69 1.00D-06 NBFU= 69 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 2.43D+02 ExpMxC= 2.43D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=3979958. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. DSYEVD returned Info= 104 IAlg= 4 N= 69 NDim= 69 NE2= 13252600 trying DSYEV. SCF Done: E(RB3LYP) = -213.011745977 A.U. after 12 cycles Convg = 0.2492D-08 -V/T = 2.0089 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.57375 -10.34666 -10.34665 -10.34665 -10.34570 Alpha occ. eigenvalues -- -1.18602 -0.92605 -0.92605 -0.92605 -0.81643 Alpha occ. eigenvalues -- -0.70028 -0.70028 -0.70028 -0.62507 -0.62507 Alpha occ. eigenvalues -- -0.58679 -0.58678 -0.58678 -0.57916 -0.57916 Alpha occ. eigenvalues -- -0.57916 Alpha virt. eigenvalues -- -0.12216 -0.05870 -0.05644 -0.05644 -0.05643 Alpha virt. eigenvalues -- -0.00303 -0.00303 -0.00303 0.00864 0.00865 Alpha virt. eigenvalues -- 0.01665 0.01665 0.01665 0.05743 0.05743 Alpha virt. eigenvalues -- 0.05743 0.43097 0.43098 0.43098 0.44382 Alpha virt. eigenvalues -- 0.44383 0.49746 0.59518 0.59519 0.59519 Alpha virt. eigenvalues -- 0.77531 0.79824 0.79825 0.79825 0.86532 Alpha virt. eigenvalues -- 0.86532 0.86533 0.88728 0.88729 0.88729 Alpha virt. eigenvalues -- 0.93585 0.93585 0.99983 0.99983 0.99984 Alpha virt. eigenvalues -- 1.28104 1.29151 1.29153 1.29153 1.77131 Alpha virt. eigenvalues -- 1.77131 1.77132 2.55228 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.336557 0.361234 0.361233 0.361237 -0.060289 -0.000861 2 H 0.361234 0.427815 -0.021761 -0.021764 0.002594 -0.000015 3 H 0.361233 -0.021761 0.427819 -0.021762 -0.000859 0.002087 4 H 0.361237 -0.021764 -0.021762 0.427816 -0.000854 -0.000180 5 C -0.060289 0.002594 -0.000859 -0.000854 5.336564 0.361231 6 H -0.000861 -0.000015 0.002087 -0.000180 0.361231 0.427824 7 H 0.002594 -0.000069 -0.000015 -0.000015 0.361235 -0.021762 8 H -0.000851 -0.000016 -0.000178 0.002077 0.361235 -0.021762 9 C -0.060278 -0.000855 0.002594 -0.000856 -0.060270 0.002594 10 H 0.002594 -0.000015 -0.000069 -0.000015 -0.000855 -0.000015 11 H -0.000858 0.002081 -0.000015 -0.000179 0.002594 -0.000069 12 H -0.000857 -0.000179 -0.000015 0.002081 -0.000859 -0.000015 13 C -0.060288 -0.000857 -0.000856 0.002594 -0.060289 -0.000852 14 H -0.000856 -0.000179 0.002082 -0.000015 -0.000854 0.002077 15 H -0.000855 0.002081 -0.000179 -0.000015 0.002594 -0.000015 16 H 0.002594 -0.000015 -0.000015 -0.000069 -0.000859 -0.000178 17 N 0.195202 -0.023284 -0.023283 -0.023282 0.195190 -0.023284 7 8 9 10 11 12 1 C 0.002594 -0.000851 -0.060278 0.002594 -0.000858 -0.000857 2 H -0.000069 -0.000016 -0.000855 -0.000015 0.002081 -0.000179 3 H -0.000015 -0.000178 0.002594 -0.000069 -0.000015 -0.000015 4 H -0.000015 0.002077 -0.000856 -0.000015 -0.000179 0.002081 5 C 0.361235 0.361235 -0.060270 -0.000855 0.002594 -0.000859 6 H -0.021762 -0.021762 0.002594 -0.000015 -0.000069 -0.000015 7 H 0.427810 -0.021761 -0.000852 0.002076 -0.000015 -0.000178 8 H -0.021761 0.427809 -0.000861 -0.000180 -0.000015 0.002086 9 C -0.000852 -0.000861 5.336636 0.361235 0.361236 0.361230 10 H 0.002076 -0.000180 0.361235 0.427788 -0.021762 -0.021759 11 H -0.000015 -0.000015 0.361236 -0.021762 0.427794 -0.021760 12 H -0.000178 0.002086 0.361230 -0.021759 -0.021760 0.427795 13 C -0.000860 0.002594 -0.060278 -0.000857 -0.000856 0.002594 14 H -0.000180 -0.000015 0.002594 -0.000015 -0.000015 -0.000069 15 H -0.000015 -0.000069 -0.000858 -0.000179 0.002082 -0.000015 16 H 0.002086 -0.000015 -0.000856 0.002081 -0.000179 -0.000015 17 N -0.023285 -0.023285 0.195205 -0.023286 -0.023281 -0.023286 13 14 15 16 17 1 C -0.060288 -0.000856 -0.000855 0.002594 0.195202 2 H -0.000857 -0.000179 0.002081 -0.000015 -0.023284 3 H -0.000856 0.002082 -0.000179 -0.000015 -0.023283 4 H 0.002594 -0.000015 -0.000015 -0.000069 -0.023282 5 C -0.060289 -0.000854 0.002594 -0.000859 0.195190 6 H -0.000852 0.002077 -0.000015 -0.000178 -0.023284 7 H -0.000860 -0.000180 -0.000015 0.002086 -0.023285 8 H 0.002594 -0.000015 -0.000069 -0.000015 -0.023285 9 C -0.060278 0.002594 -0.000858 -0.000856 0.195205 10 H -0.000857 -0.000015 -0.000179 0.002081 -0.023286 11 H -0.000856 -0.000015 0.002082 -0.000179 -0.023281 12 H 0.002594 -0.000069 -0.000015 -0.000015 -0.023286 13 C 5.336558 0.361239 0.361233 0.361231 0.195202 14 H 0.361239 0.427813 -0.021763 -0.021763 -0.023282 15 H 0.361233 -0.021763 0.427815 -0.021762 -0.023284 16 H 0.361231 -0.021763 -0.021762 0.427822 -0.023283 17 N 0.195202 -0.023282 -0.023284 -0.023283 7.027964 Mulliken atomic charges: 1 1 C -0.437254 2 H 0.273204 3 H 0.273193 4 H 0.273203 5 C -0.437251 6 H 0.273195 7 H 0.273207 8 H 0.273208 9 C -0.437359 10 H 0.273230 11 H 0.273215 12 H 0.273222 13 C -0.437254 14 H 0.273201 15 H 0.273204 16 H 0.273195 17 N -0.529357 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.382346 5 C 0.382358 9 C 0.382308 13 C 0.382346 17 N -0.529357 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 3668.6399 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 14.0159 Y= -17.2443 Z= 0.0000 Tot= 22.2218 Quadrupole moment (field-independent basis, Debye-Ang): XX= 15.2036 YY= 36.2144 ZZ= -25.6954 XY= -50.3194 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.6293 YY= 27.6402 ZZ= -34.2696 XY= -50.3194 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -107.5987 YYY= 53.0674 ZZZ= -0.0041 XYY= 106.6770 XXY= -54.5831 XXZ= -0.0001 XZZ= -73.9783 YZZ= 93.6673 YYZ= 0.0042 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1156.1376 YYYY= -1340.5941 ZZZZ= -171.7601 XXXY= 386.2974 XXXZ= -0.0010 YYYX= 139.0845 YYYZ= -0.0455 ZZZX= -0.0032 ZZZY= 0.0146 XXYY= -77.7553 XXZZ= -273.7202 YYZZ= -398.6203 XXYZ= 0.0002 YYXZ= 0.0040 ZZXY= 274.7045 N-N= 2.108242936966D+02 E-N=-9.045669869618D+02 KE= 2.111223849253D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004219928 -0.006018040 -0.010341600 2 1 0.015294434 -0.001830747 -0.003218523 3 1 -0.006882028 0.013825674 -0.003239982 4 1 -0.006872162 -0.009701176 0.010321224 5 6 0.012556802 0.000029271 -0.000001818 6 1 -0.001497440 0.015690646 0.000022246 7 1 -0.001520642 -0.007848602 -0.013590513 8 1 -0.001521954 -0.007884586 0.013570767 9 6 -0.004197861 0.011940462 -0.000004938 10 1 -0.006871602 -0.004157106 -0.013576138 11 1 0.015304624 0.003743056 -0.000004152 12 1 -0.006866288 -0.004152887 0.013578114 13 6 -0.004219994 -0.006009090 0.010346562 14 1 -0.006886762 0.013825889 0.003236069 15 1 0.015294223 -0.001824431 0.003222142 16 1 -0.006867314 -0.009704286 -0.010319004 17 7 -0.000026107 0.000075952 -0.000000455 ------------------------------------------------------------------- Cartesian Forces: Max 0.015690646 RMS 0.008425375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015338457 RMS 0.006446676 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 0.04734 Eigenvalues --- 0.04734 0.04734 0.05715 0.05715 0.05715 Eigenvalues --- 0.05715 0.05715 0.05715 0.05715 0.05715 Eigenvalues --- 0.14384 0.14384 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.28519 Eigenvalues --- 0.28519 0.28519 0.28519 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 RFO step: Lambda=-1.02248412D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02999352 RMS(Int)= 0.00044131 Iteration 2 RMS(Cart)= 0.00058488 RMS(Int)= 0.00014818 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00014818 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01530 0.00000 0.03999 0.03999 2.06200 R2 2.02201 0.01533 0.00000 0.04006 0.04006 2.06207 R3 2.02201 0.01529 0.00000 0.03997 0.03997 2.06198 R4 2.91018 -0.00794 0.00000 -0.02687 -0.02687 2.88330 R5 2.02201 0.01530 0.00000 0.04000 0.04000 2.06200 R6 2.02201 0.01530 0.00000 0.04000 0.04000 2.06200 R7 2.02201 0.01530 0.00000 0.04000 0.04000 2.06201 R8 2.91018 -0.00802 0.00000 -0.02714 -0.02714 2.88304 R9 2.02201 0.01534 0.00000 0.04010 0.04010 2.06210 R10 2.02201 0.01530 0.00000 0.03999 0.03999 2.06200 R11 2.02201 0.01534 0.00000 0.04009 0.04009 2.06210 R12 2.91018 -0.00783 0.00000 -0.02650 -0.02650 2.88368 R13 2.02201 0.01533 0.00000 0.04007 0.04007 2.06208 R14 2.02201 0.01530 0.00000 0.03999 0.03999 2.06200 R15 2.02201 0.01529 0.00000 0.03997 0.03997 2.06198 R16 2.91018 -0.00794 0.00000 -0.02687 -0.02687 2.88331 A1 1.91063 0.00376 0.00000 0.02209 0.02182 1.93245 A2 1.91063 0.00378 0.00000 0.02227 0.02199 1.93263 A3 1.91063 -0.00373 0.00000 -0.02184 -0.02211 1.88853 A4 1.91063 0.00378 0.00000 0.02214 0.02185 1.93249 A5 1.91063 -0.00379 0.00000 -0.02234 -0.02260 1.88803 A6 1.91063 -0.00380 0.00000 -0.02232 -0.02258 1.88805 A7 1.91063 0.00386 0.00000 0.02267 0.02238 1.93301 A8 1.91063 0.00386 0.00000 0.02265 0.02236 1.93300 A9 1.91063 -0.00388 0.00000 -0.02278 -0.02306 1.88758 A10 1.91063 0.00383 0.00000 0.02246 0.02218 1.93281 A11 1.91063 -0.00383 0.00000 -0.02250 -0.02278 1.88785 A12 1.91063 -0.00383 0.00000 -0.02250 -0.02277 1.88786 A13 1.91063 0.00377 0.00000 0.02215 0.02188 1.93251 A14 1.91063 0.00372 0.00000 0.02181 0.02154 1.93217 A15 1.91063 -0.00373 0.00000 -0.02194 -0.02220 1.88843 A16 1.91063 0.00377 0.00000 0.02216 0.02188 1.93252 A17 1.91063 -0.00379 0.00000 -0.02222 -0.02248 1.88815 A18 1.91063 -0.00373 0.00000 -0.02196 -0.02222 1.88841 A19 1.91063 0.00376 0.00000 0.02209 0.02181 1.93244 A20 1.91063 0.00378 0.00000 0.02214 0.02185 1.93249 A21 1.91063 -0.00379 0.00000 -0.02233 -0.02259 1.88804 A22 1.91063 0.00378 0.00000 0.02227 0.02200 1.93263 A23 1.91063 -0.00373 0.00000 -0.02184 -0.02211 1.88853 A24 1.91063 -0.00380 0.00000 -0.02233 -0.02259 1.88804 A25 1.91063 -0.00002 0.00000 -0.00030 -0.00030 1.91033 A26 1.91063 0.00001 0.00000 0.00026 0.00026 1.91089 A27 1.91063 0.00001 0.00000 0.00011 0.00011 1.91074 A28 1.91063 0.00000 0.00000 -0.00003 -0.00003 1.91060 A29 1.91063 -0.00002 0.00000 -0.00030 -0.00030 1.91034 A30 1.91063 0.00001 0.00000 0.00026 0.00026 1.91089 D1 3.14140 0.00002 0.00000 0.00055 0.00055 -3.14124 D2 1.04700 0.00002 0.00000 0.00061 0.00061 1.04762 D3 -1.04739 -0.00001 0.00000 0.00007 0.00007 -1.04732 D4 -1.04739 0.00002 0.00000 0.00055 0.00055 -1.04684 D5 3.14140 0.00002 0.00000 0.00062 0.00062 -3.14117 D6 1.04700 -0.00001 0.00000 0.00007 0.00007 1.04708 D7 1.04700 0.00000 0.00000 0.00032 0.00033 1.04733 D8 -1.04739 0.00000 0.00000 0.00039 0.00039 -1.04700 D9 3.14140 -0.00003 0.00000 -0.00016 -0.00015 3.14124 D10 1.04526 0.00000 0.00000 0.00035 0.00035 1.04561 D11 3.13965 0.00001 0.00000 0.00047 0.00047 3.14012 D12 -1.04914 0.00001 0.00000 0.00058 0.00058 -1.04855 D13 3.13965 0.00000 0.00000 0.00038 0.00039 3.14004 D14 -1.04914 0.00001 0.00000 0.00050 0.00050 -1.04864 D15 1.04526 0.00001 0.00000 0.00062 0.00062 1.04587 D16 -1.04914 0.00000 0.00000 0.00034 0.00034 -1.04880 D17 1.04526 0.00000 0.00000 0.00045 0.00045 1.04571 D18 3.13965 0.00001 0.00000 0.00057 0.00057 3.14022 D19 3.14136 -0.00002 0.00000 -0.00031 -0.00031 3.14105 D20 1.04696 -0.00001 0.00000 -0.00008 -0.00008 1.04689 D21 -1.04743 0.00001 0.00000 0.00015 0.00014 -1.04729 D22 -1.04743 -0.00001 0.00000 -0.00022 -0.00022 -1.04765 D23 3.14136 0.00000 0.00000 0.00001 0.00001 3.14137 D24 1.04696 0.00001 0.00000 0.00023 0.00023 1.04720 D25 1.04696 -0.00001 0.00000 -0.00014 -0.00014 1.04683 D26 -1.04743 0.00001 0.00000 0.00009 0.00009 -1.04734 D27 3.14136 0.00002 0.00000 0.00032 0.00032 -3.14151 D28 -1.04738 0.00001 0.00000 -0.00009 -0.00009 -1.04747 D29 1.04702 -0.00002 0.00000 -0.00058 -0.00057 1.04644 D30 3.14141 -0.00002 0.00000 -0.00064 -0.00063 3.14078 D31 1.04702 0.00001 0.00000 -0.00009 -0.00009 1.04693 D32 3.14141 -0.00002 0.00000 -0.00057 -0.00057 3.14084 D33 -1.04738 -0.00002 0.00000 -0.00063 -0.00063 -1.04801 D34 3.14141 0.00003 0.00000 0.00014 0.00013 3.14155 D35 -1.04738 0.00000 0.00000 -0.00034 -0.00035 -1.04772 D36 1.04702 0.00000 0.00000 -0.00041 -0.00041 1.04661 Item Value Threshold Converged? Maximum Force 0.015338 0.000450 NO RMS Force 0.006447 0.000300 NO Maximum Displacement 0.070532 0.001800 NO RMS Displacement 0.030410 0.001200 NO Predicted change in Energy=-5.285970D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.426503 -2.870907 1.245866 2 1 0 4.517403 -2.882708 1.225077 3 1 0 3.050992 -1.846575 1.224516 4 1 0 3.051119 -3.401568 2.122280 5 6 0 1.392554 -3.589928 0.000002 6 1 0 1.052858 -2.552988 0.001564 7 1 0 1.052251 -4.106923 -0.898638 8 1 0 1.052249 -4.109615 0.897088 9 6 0 3.426514 -5.029061 -0.000052 10 1 0 3.051061 -5.523124 -0.897657 11 1 0 4.517407 -5.004785 -0.000289 12 1 0 3.051442 -5.523036 0.897757 13 6 0 3.426502 -2.870817 -1.245818 14 1 0 3.050663 -1.846600 -1.224607 15 1 0 4.517402 -2.882264 -1.224825 16 1 0 3.051447 -3.401655 -2.122263 17 7 0 2.918193 -3.590237 -0.000002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091163 0.000000 3 H 1.091201 1.795531 0.000000 4 H 1.091153 1.795600 1.795546 0.000000 5 C 2.491208 3.430110 2.699839 2.700072 0.000000 6 H 2.698805 3.689007 2.446869 3.034893 1.091165 7 H 3.429826 4.244543 3.689433 3.690386 1.091166 8 H 2.700578 3.690552 3.037027 2.449063 1.091167 9 C 2.491975 2.701446 3.430568 2.700731 2.491606 10 H 3.430729 3.691606 4.245071 3.690667 2.700682 11 H 2.701186 2.450455 3.691179 3.037367 3.430237 12 H 2.701044 3.037682 3.690953 2.449506 2.700885 13 C 2.491685 2.701024 2.700487 3.430262 2.491211 14 H 2.700685 3.037400 2.449123 3.690472 2.699664 15 H 2.700834 2.449902 3.036821 3.690905 3.430112 16 H 3.430255 3.690937 3.690420 4.244543 2.700256 17 N 1.525779 2.135155 2.134815 2.134794 1.525640 6 7 8 9 10 6 H 0.000000 7 H 1.795850 0.000000 8 H 1.795843 1.795728 0.000000 9 C 3.430041 2.700911 2.699514 0.000000 10 H 3.690952 2.449667 3.035518 1.091219 0.000000 11 H 4.244339 3.690595 3.689706 1.091163 1.795582 12 H 3.690350 3.037955 2.448373 1.091216 1.795414 13 C 2.700216 2.699178 3.429832 2.491977 2.701279 14 H 2.448205 3.034628 3.690052 3.430577 3.691033 15 H 3.689922 3.689643 4.244549 2.701637 3.038312 16 H 3.037308 2.447743 3.689781 2.700537 2.449548 17 N 2.134330 2.134538 2.134542 1.525976 2.135296 11 12 13 14 15 11 H 0.000000 12 H 1.795585 0.000000 13 C 2.700969 3.430722 0.000000 14 H 3.691128 4.245069 1.091204 0.000000 15 H 2.450425 3.691622 1.091162 1.795529 0.000000 16 H 3.036747 3.690633 1.091151 1.795546 1.795602 17 N 2.135048 2.135284 1.525779 2.134825 2.135155 16 17 16 H 0.000000 17 N 2.134786 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): 4.5439073 4.5431053 4.5418586 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 69 basis functions, 111 primitive gaussians, 69 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 211.6134575219 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 69 RedAO= T NBF= 69 NBsUse= 69 1.00D-06 NBFU= 69 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 2.43D+02 ExpMxC= 2.43D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=3979958. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -213.016281424 A.U. after 12 cycles Convg = 0.3230D-08 -V/T = 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000086151 0.000088212 0.000218131 2 1 -0.000237141 0.000522089 0.000928421 3 1 0.000567468 -0.000033854 0.000891811 4 1 0.000579982 0.000818444 0.000426276 5 6 -0.000334227 -0.000003656 -0.000000282 6 1 -0.000914366 -0.000580717 -0.000008961 7 1 -0.000929293 0.000283912 0.000511234 8 1 -0.000929550 0.000299314 -0.000502577 9 6 0.000135713 -0.000231282 -0.000005088 10 1 0.000579263 -0.000758265 0.000517059 11 1 -0.000253897 -0.001008388 0.000000221 12 1 0.000579434 -0.000759161 -0.000517427 13 6 0.000085713 0.000097116 -0.000212921 14 1 0.000566803 -0.000034038 -0.000891189 15 1 -0.000236999 0.000522235 -0.000928325 16 1 0.000579937 0.000818482 -0.000426634 17 7 0.000075010 -0.000040442 0.000000250 ------------------------------------------------------------------- Cartesian Forces: Max 0.001008388 RMS 0.000530127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003107437 RMS 0.000901479 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= -4.54D-03 DEPred=-5.29D-03 R= 8.58D-01 SS= 1.41D+00 RLast= 1.84D-01 DXNew= 5.0454D-01 5.5298D-01 Trust test= 8.58D-01 RLast= 1.84D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.04729 Eigenvalues --- 0.04734 0.04737 0.05951 0.05952 0.05952 Eigenvalues --- 0.05952 0.05955 0.05955 0.05957 0.05958 Eigenvalues --- 0.14384 0.14385 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.17508 0.28519 Eigenvalues --- 0.28519 0.28519 0.29548 0.37228 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37456 RFO step: Lambda=-1.66931026D-04 EMin= 2.29999502D-03 Quartic linear search produced a step of -0.09497. Iteration 1 RMS(Cart)= 0.00842303 RMS(Int)= 0.00001645 Iteration 2 RMS(Cart)= 0.00001383 RMS(Int)= 0.00000367 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000367 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06200 -0.00026 -0.00380 0.00389 0.00009 2.06209 R2 2.06207 -0.00025 -0.00380 0.00393 0.00012 2.06219 R3 2.06198 -0.00026 -0.00380 0.00389 0.00010 2.06208 R4 2.88330 0.00300 0.00255 0.00648 0.00904 2.89234 R5 2.06200 -0.00026 -0.00380 0.00388 0.00008 2.06208 R6 2.06200 -0.00027 -0.00380 0.00387 0.00007 2.06207 R7 2.06201 -0.00027 -0.00380 0.00387 0.00007 2.06208 R8 2.88304 0.00311 0.00258 0.00679 0.00937 2.89241 R9 2.06210 -0.00028 -0.00381 0.00385 0.00004 2.06215 R10 2.06200 -0.00028 -0.00380 0.00384 0.00004 2.06204 R11 2.06210 -0.00028 -0.00381 0.00385 0.00004 2.06214 R12 2.88368 0.00295 0.00252 0.00635 0.00887 2.89254 R13 2.06208 -0.00025 -0.00381 0.00393 0.00012 2.06220 R14 2.06200 -0.00026 -0.00380 0.00389 0.00009 2.06209 R15 2.06198 -0.00025 -0.00380 0.00390 0.00010 2.06208 R16 2.88331 0.00300 0.00255 0.00648 0.00903 2.89234 A1 1.93245 -0.00107 -0.00207 -0.00365 -0.00571 1.92674 A2 1.93263 -0.00110 -0.00209 -0.00373 -0.00581 1.92682 A3 1.88853 0.00115 0.00210 0.00395 0.00605 1.89458 A4 1.93249 -0.00107 -0.00208 -0.00360 -0.00567 1.92682 A5 1.88803 0.00111 0.00215 0.00365 0.00581 1.89384 A6 1.88805 0.00115 0.00214 0.00394 0.00609 1.89414 A7 1.93301 -0.00109 -0.00213 -0.00368 -0.00580 1.92721 A8 1.93300 -0.00109 -0.00212 -0.00368 -0.00580 1.92720 A9 1.88758 0.00112 0.00219 0.00366 0.00586 1.89343 A10 1.93281 -0.00110 -0.00211 -0.00366 -0.00576 1.92705 A11 1.88785 0.00116 0.00216 0.00397 0.00614 1.89399 A12 1.88786 0.00116 0.00216 0.00397 0.00614 1.89400 A13 1.93251 -0.00105 -0.00208 -0.00353 -0.00560 1.92691 A14 1.93217 -0.00108 -0.00205 -0.00369 -0.00572 1.92644 A15 1.88843 0.00114 0.00211 0.00390 0.00602 1.89445 A16 1.93252 -0.00105 -0.00208 -0.00353 -0.00560 1.92692 A17 1.88815 0.00107 0.00214 0.00347 0.00561 1.89376 A18 1.88841 0.00114 0.00211 0.00391 0.00603 1.89444 A19 1.93244 -0.00107 -0.00207 -0.00365 -0.00571 1.92673 A20 1.93249 -0.00107 -0.00208 -0.00360 -0.00567 1.92682 A21 1.88804 0.00110 0.00215 0.00364 0.00580 1.89384 A22 1.93263 -0.00110 -0.00209 -0.00372 -0.00581 1.92683 A23 1.88853 0.00115 0.00210 0.00395 0.00606 1.89458 A24 1.88804 0.00115 0.00215 0.00394 0.00609 1.89413 A25 1.91033 -0.00001 0.00003 -0.00007 -0.00004 1.91029 A26 1.91089 -0.00002 -0.00002 -0.00013 -0.00016 1.91073 A27 1.91074 0.00002 -0.00001 0.00000 -0.00001 1.91074 A28 1.91060 0.00004 0.00000 0.00042 0.00042 1.91102 A29 1.91034 -0.00001 0.00003 -0.00008 -0.00006 1.91028 A30 1.91089 -0.00002 -0.00002 -0.00013 -0.00016 1.91074 D1 -3.14124 0.00001 -0.00005 -0.00179 -0.00184 3.14011 D2 1.04762 -0.00002 -0.00006 -0.00217 -0.00223 1.04538 D3 -1.04732 0.00000 -0.00001 -0.00193 -0.00194 -1.04926 D4 -1.04684 0.00001 -0.00005 -0.00183 -0.00188 -1.04872 D5 -3.14117 -0.00003 -0.00006 -0.00221 -0.00227 3.13974 D6 1.04708 0.00000 -0.00001 -0.00197 -0.00198 1.04510 D7 1.04733 0.00001 -0.00003 -0.00182 -0.00185 1.04548 D8 -1.04700 -0.00002 -0.00004 -0.00221 -0.00224 -1.04924 D9 3.14124 0.00000 0.00001 -0.00196 -0.00195 3.13930 D10 1.04561 0.00001 -0.00003 0.00194 0.00190 1.04752 D11 3.14012 0.00001 -0.00004 0.00199 0.00194 -3.14112 D12 -1.04855 0.00000 -0.00006 0.00203 0.00197 -1.04658 D13 3.14004 0.00001 -0.00004 0.00187 0.00183 -3.14131 D14 -1.04864 0.00000 -0.00005 0.00192 0.00187 -1.04677 D15 1.04587 0.00000 -0.00006 0.00196 0.00190 1.04778 D16 -1.04880 0.00001 -0.00003 0.00200 0.00197 -1.04683 D17 1.04571 0.00001 -0.00004 0.00205 0.00201 1.04772 D18 3.14022 0.00000 -0.00005 0.00209 0.00204 -3.14092 D19 3.14105 0.00000 0.00003 0.00011 0.00014 3.14120 D20 1.04689 0.00000 0.00001 0.00003 0.00004 1.04692 D21 -1.04729 0.00000 -0.00001 -0.00004 -0.00006 -1.04734 D22 -1.04765 0.00000 0.00002 0.00009 0.00011 -1.04754 D23 3.14137 0.00000 0.00000 0.00001 0.00001 3.14137 D24 1.04720 0.00000 -0.00002 -0.00007 -0.00009 1.04711 D25 1.04683 0.00000 0.00001 0.00008 0.00009 1.04692 D26 -1.04734 0.00000 -0.00001 -0.00001 -0.00002 -1.04736 D27 -3.14151 0.00000 -0.00003 -0.00008 -0.00011 3.14156 D28 -1.04747 0.00000 0.00001 0.00189 0.00190 -1.04557 D29 1.04644 -0.00001 0.00005 0.00175 0.00180 1.04825 D30 3.14078 0.00003 0.00006 0.00213 0.00219 -3.14022 D31 1.04693 0.00000 0.00001 0.00185 0.00186 1.04878 D32 3.14084 -0.00001 0.00005 0.00171 0.00176 -3.14058 D33 -1.04801 0.00002 0.00006 0.00209 0.00215 -1.04586 D34 3.14155 0.00000 -0.00001 0.00189 0.00187 -3.13977 D35 -1.04772 -0.00001 0.00003 0.00175 0.00178 -1.04594 D36 1.04661 0.00002 0.00004 0.00213 0.00217 1.04878 Item Value Threshold Converged? Maximum Force 0.003107 0.000450 NO RMS Force 0.000901 0.000300 NO Maximum Displacement 0.021496 0.001800 NO RMS Displacement 0.008426 0.001200 NO Predicted change in Energy=-1.308911D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.427928 -2.868915 1.249873 2 1 0 4.519001 -2.878984 1.235796 3 1 0 3.056856 -1.842813 1.233136 4 1 0 3.054054 -3.394250 2.130198 5 6 0 1.387529 -3.590158 0.000004 6 1 0 1.041702 -2.555201 -0.000292 7 1 0 1.040880 -4.107678 -0.895948 8 1 0 1.040874 -4.107153 0.896258 9 6 0 3.428685 -5.033404 -0.000264 10 1 0 3.056542 -5.533039 -0.896189 11 1 0 4.519708 -5.014739 -0.000491 12 1 0 3.056912 -5.533233 0.895703 13 6 0 3.427913 -2.868460 -1.249614 14 1 0 3.056441 -1.842502 -1.232743 15 1 0 4.518987 -2.878105 -1.235307 16 1 0 3.054423 -3.393758 -2.130121 17 7 0 2.918124 -3.590397 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091211 0.000000 3 H 1.091265 1.792073 0.000000 4 H 1.091206 1.792072 1.792117 0.000000 5 C 2.499119 3.440795 2.713021 2.711718 0.000000 6 H 2.712085 3.704640 2.467730 3.048369 1.091206 7 H 3.440506 4.260440 3.704966 3.703972 1.091202 8 H 2.712251 3.704194 3.050395 2.466522 1.091204 9 C 2.499572 2.712593 3.440844 2.714045 2.499856 10 H 3.441086 3.705153 4.260493 3.705866 2.713587 11 H 2.712924 2.467764 3.704442 3.051878 3.440927 12 H 2.713242 3.049329 3.705815 2.469663 2.713790 13 C 2.499487 2.714378 2.711767 3.440836 2.499112 14 H 2.711993 3.050748 2.465879 3.703687 2.712790 15 H 2.714151 2.471104 3.050061 3.706623 3.440791 16 H 3.440832 3.706666 3.703638 4.260318 2.711925 17 N 1.530561 2.143853 2.143343 2.143522 1.530596 6 7 8 9 10 6 H 0.000000 7 H 1.792312 0.000000 8 H 1.792305 1.792206 0.000000 9 C 3.440810 2.713085 2.713546 0.000000 10 H 3.705365 2.468714 3.051055 1.091241 0.000000 11 H 4.259795 3.704976 3.705423 1.091183 1.792140 12 H 3.705746 3.050673 2.469436 1.091238 1.791892 13 C 2.711630 2.712686 3.440506 2.499572 2.713449 14 H 2.466991 3.050727 3.704564 3.440847 3.705851 15 H 3.704192 3.704624 4.260446 2.712822 3.049987 16 H 3.048014 2.467229 3.704360 2.713817 2.469639 17 N 2.143033 2.143444 2.143451 1.530668 2.143870 11 12 13 14 15 11 H 0.000000 12 H 1.792142 0.000000 13 C 2.712718 3.441081 0.000000 14 H 3.704414 4.260490 1.091268 0.000000 15 H 2.467788 3.705209 1.091211 1.792072 0.000000 16 H 3.051223 3.705802 1.091203 1.792117 1.792076 17 N 2.143320 2.143865 1.530560 2.143344 2.143853 16 17 16 H 0.000000 17 N 2.143516 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): 4.5126319 4.5118861 4.5108829 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 69 basis functions, 111 primitive gaussians, 69 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 210.9996533187 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 69 RedAO= T NBF= 69 NBsUse= 69 1.00D-06 NBFU= 69 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 2.43D+02 ExpMxC= 2.43D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=3979958. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -213.016389791 A.U. after 10 cycles Convg = 0.2880D-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 6 -0.000013272 0.000013359 0.000008345 2 1 -0.000215321 -0.000065341 -0.000135642 3 1 -0.000008493 -0.000225842 -0.000125975 4 1 0.000002696 -0.000003990 -0.000268282 5 6 -0.000026897 0.000012278 0.000001823 6 1 0.000220356 -0.000153231 0.000002106 7 1 0.000230138 0.000069336 0.000128327 8 1 0.000231940 0.000063651 -0.000132326 9 6 0.000002485 0.000000423 0.000000947 10 1 0.000003673 0.000224720 0.000133280 11 1 -0.000212824 0.000151776 0.000001685 12 1 0.000001465 0.000222107 -0.000132154 13 6 -0.000013266 0.000011856 -0.000008996 14 1 -0.000006285 -0.000227534 0.000127204 15 1 -0.000215297 -0.000068035 0.000133731 16 1 0.000001214 -0.000003097 0.000265552 17 7 0.000017686 -0.000022435 0.000000374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000268282 RMS 0.000128562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000655537 RMS 0.000186162 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.08D-04 DEPred=-1.31D-04 R= 8.28D-01 SS= 1.41D+00 RLast= 3.54D-02 DXNew= 8.4853D-01 1.0634D-01 Trust test= 8.28D-01 RLast= 3.54D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.04732 Eigenvalues --- 0.04732 0.04738 0.05888 0.05888 0.05888 Eigenvalues --- 0.05891 0.05892 0.05892 0.05892 0.05895 Eigenvalues --- 0.14381 0.14387 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.18091 0.28519 Eigenvalues --- 0.28519 0.28519 0.34706 0.36914 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37231 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.97861227D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.84971 0.15029 Iteration 1 RMS(Cart)= 0.00145063 RMS(Int)= 0.00000154 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000147 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06209 -0.00021 -0.00001 -0.00059 -0.00060 2.06148 R2 2.06219 -0.00021 -0.00002 -0.00058 -0.00060 2.06159 R3 2.06208 -0.00022 -0.00001 -0.00060 -0.00062 2.06146 R4 2.89234 -0.00064 -0.00136 -0.00032 -0.00168 2.89066 R5 2.06208 -0.00021 -0.00001 -0.00059 -0.00061 2.06148 R6 2.06207 -0.00021 -0.00001 -0.00060 -0.00061 2.06146 R7 2.06208 -0.00021 -0.00001 -0.00060 -0.00061 2.06146 R8 2.89241 -0.00066 -0.00141 -0.00032 -0.00173 2.89068 R9 2.06215 -0.00021 -0.00001 -0.00060 -0.00061 2.06154 R10 2.06204 -0.00021 -0.00001 -0.00061 -0.00061 2.06142 R11 2.06214 -0.00021 -0.00001 -0.00059 -0.00060 2.06154 R12 2.89254 -0.00063 -0.00133 -0.00034 -0.00167 2.89087 R13 2.06220 -0.00021 -0.00002 -0.00059 -0.00061 2.06159 R14 2.06209 -0.00021 -0.00001 -0.00059 -0.00060 2.06148 R15 2.06208 -0.00021 -0.00001 -0.00060 -0.00061 2.06146 R16 2.89234 -0.00064 -0.00136 -0.00032 -0.00167 2.89067 A1 1.92674 0.00016 0.00086 -0.00016 0.00070 1.92744 A2 1.92682 0.00016 0.00087 -0.00016 0.00071 1.92753 A3 1.89458 -0.00017 -0.00091 0.00017 -0.00073 1.89385 A4 1.92682 0.00016 0.00085 -0.00015 0.00071 1.92753 A5 1.89384 -0.00016 -0.00087 0.00017 -0.00070 1.89314 A6 1.89414 -0.00017 -0.00092 0.00014 -0.00077 1.89337 A7 1.92721 0.00017 0.00087 -0.00010 0.00078 1.92799 A8 1.92720 0.00017 0.00087 -0.00009 0.00079 1.92799 A9 1.89343 -0.00017 -0.00088 0.00012 -0.00076 1.89267 A10 1.92705 0.00017 0.00087 -0.00011 0.00075 1.92780 A11 1.89399 -0.00018 -0.00092 0.00010 -0.00082 1.89317 A12 1.89400 -0.00018 -0.00092 0.00009 -0.00083 1.89317 A13 1.92691 0.00016 0.00084 -0.00014 0.00071 1.92762 A14 1.92644 0.00015 0.00086 -0.00021 0.00065 1.92709 A15 1.89445 -0.00016 -0.00090 0.00017 -0.00073 1.89372 A16 1.92692 0.00016 0.00084 -0.00014 0.00070 1.92762 A17 1.89376 -0.00016 -0.00084 0.00016 -0.00068 1.89308 A18 1.89444 -0.00016 -0.00091 0.00018 -0.00072 1.89372 A19 1.92673 0.00016 0.00086 -0.00016 0.00070 1.92743 A20 1.92682 0.00016 0.00085 -0.00015 0.00071 1.92752 A21 1.89384 -0.00016 -0.00087 0.00017 -0.00070 1.89314 A22 1.92683 0.00016 0.00087 -0.00017 0.00071 1.92753 A23 1.89458 -0.00017 -0.00091 0.00017 -0.00073 1.89385 A24 1.89413 -0.00017 -0.00092 0.00015 -0.00076 1.89337 A25 1.91029 0.00000 0.00001 -0.00009 -0.00008 1.91020 A26 1.91073 0.00000 0.00002 0.00006 0.00008 1.91081 A27 1.91074 0.00000 0.00000 0.00003 0.00003 1.91077 A28 1.91102 0.00000 -0.00006 0.00003 -0.00004 1.91099 A29 1.91028 0.00000 0.00001 -0.00009 -0.00008 1.91020 A30 1.91074 0.00001 0.00002 0.00006 0.00008 1.91082 D1 3.14011 0.00000 0.00028 0.00100 0.00128 3.14138 D2 1.04538 0.00001 0.00034 0.00099 0.00132 1.04671 D3 -1.04926 0.00000 0.00029 0.00086 0.00115 -1.04811 D4 -1.04872 0.00001 0.00028 0.00100 0.00129 -1.04743 D5 3.13974 0.00001 0.00034 0.00099 0.00133 3.14108 D6 1.04510 0.00000 0.00030 0.00086 0.00116 1.04626 D7 1.04548 0.00001 0.00028 0.00101 0.00129 1.04677 D8 -1.04924 0.00001 0.00034 0.00100 0.00134 -1.04791 D9 3.13930 0.00000 0.00029 0.00087 0.00116 3.14046 D10 1.04752 0.00000 -0.00029 -0.00038 -0.00066 1.04685 D11 -3.14112 0.00000 -0.00029 -0.00035 -0.00064 3.14142 D12 -1.04658 0.00000 -0.00030 -0.00031 -0.00060 -1.04718 D13 -3.14131 0.00000 -0.00028 -0.00037 -0.00064 3.14123 D14 -1.04677 0.00000 -0.00028 -0.00034 -0.00062 -1.04738 D15 1.04778 0.00000 -0.00029 -0.00030 -0.00058 1.04719 D16 -1.04683 -0.00001 -0.00030 -0.00039 -0.00069 -1.04752 D17 1.04772 0.00000 -0.00030 -0.00036 -0.00067 1.04705 D18 -3.14092 0.00000 -0.00031 -0.00032 -0.00063 -3.14156 D19 3.14120 -0.00001 -0.00002 0.00020 0.00018 3.14137 D20 1.04692 0.00000 -0.00001 0.00026 0.00025 1.04718 D21 -1.04734 0.00000 0.00001 0.00031 0.00032 -1.04702 D22 -1.04754 0.00000 -0.00002 0.00023 0.00021 -1.04733 D23 3.14137 0.00000 0.00000 0.00029 0.00029 -3.14153 D24 1.04711 0.00000 0.00001 0.00034 0.00035 1.04746 D25 1.04692 0.00000 -0.00001 0.00025 0.00024 1.04716 D26 -1.04736 0.00000 0.00000 0.00031 0.00032 -1.04704 D27 3.14156 0.00001 0.00002 0.00036 0.00038 -3.14124 D28 -1.04557 0.00000 -0.00029 -0.00034 -0.00063 -1.04620 D29 1.04825 0.00000 -0.00027 -0.00048 -0.00076 1.04749 D30 -3.14022 -0.00001 -0.00033 -0.00047 -0.00080 -3.14101 D31 1.04878 0.00000 -0.00028 -0.00033 -0.00061 1.04817 D32 -3.14058 0.00000 -0.00026 -0.00048 -0.00074 -3.14132 D33 -1.04586 -0.00001 -0.00032 -0.00046 -0.00078 -1.04665 D34 -3.13977 0.00000 -0.00028 -0.00035 -0.00063 -3.14040 D35 -1.04594 0.00000 -0.00027 -0.00049 -0.00076 -1.04670 D36 1.04878 -0.00001 -0.00033 -0.00047 -0.00080 1.04798 Item Value Threshold Converged? Maximum Force 0.000656 0.000450 NO RMS Force 0.000186 0.000300 YES Maximum Displacement 0.003845 0.001800 NO RMS Displacement 0.001451 0.001200 NO Predicted change in Energy=-4.432145D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.427679 -2.869277 1.249113 2 1 0 4.518421 -2.878712 1.233762 3 1 0 3.055378 -1.843962 1.232263 4 1 0 3.054500 -3.395659 2.128703 5 6 0 1.388503 -3.589955 0.000008 6 1 0 1.043711 -2.554991 0.000299 7 1 0 1.042729 -4.106926 -0.896205 8 1 0 1.042742 -4.107423 0.895938 9 6 0 3.428195 -5.032676 -0.000165 10 1 0 3.055912 -5.531415 -0.896140 11 1 0 4.518883 -5.013465 -0.000100 12 1 0 3.055809 -5.531659 0.895632 13 6 0 3.427665 -2.868991 -1.248956 14 1 0 3.055415 -1.843661 -1.231831 15 1 0 4.518407 -2.878480 -1.233653 16 1 0 3.054425 -3.395128 -2.128667 17 7 0 2.918185 -3.590410 -0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090891 0.000000 3 H 1.090946 1.791983 0.000000 4 H 1.090880 1.791987 1.792029 0.000000 5 C 2.497574 3.438662 2.710243 2.710100 0.000000 6 H 2.709541 3.701328 2.463758 3.046325 1.090886 7 H 3.438335 4.257428 3.701640 3.701782 1.090878 8 H 2.710288 3.701918 3.047471 2.464446 1.090878 9 C 2.498197 2.711222 3.438861 2.711374 2.498356 10 H 3.439083 3.703004 4.257629 3.702854 2.711567 11 H 2.710867 2.465681 3.702204 3.048527 3.438845 12 H 2.711368 3.048228 3.703031 2.466367 2.711506 13 C 2.498069 2.711776 2.710301 3.438781 2.497575 14 H 2.710268 3.048092 2.464095 3.701606 2.710270 15 H 2.711807 2.467414 3.048184 3.703503 3.438664 16 H 3.438784 3.703498 3.701617 4.257370 2.710075 17 N 1.529674 2.142297 2.141817 2.141936 1.529682 6 7 8 9 10 6 H 0.000000 7 H 1.792267 0.000000 8 H 1.792266 1.792143 0.000000 9 C 3.438704 2.711152 2.710992 0.000000 10 H 3.702925 2.466186 3.048303 1.090920 0.000000 11 H 4.256866 3.702494 3.702345 1.090858 1.792050 12 H 3.702798 3.048448 2.465946 1.090920 1.791772 13 C 2.709699 2.710135 3.438334 2.498202 2.711306 14 H 2.463958 3.047280 3.701740 3.438863 3.703001 15 H 3.701458 3.701795 4.257429 2.711202 3.048092 16 H 3.046522 2.464252 3.701685 2.711418 2.466343 17 N 2.141435 2.141799 2.141798 1.529784 2.142319 11 12 13 14 15 11 H 0.000000 12 H 1.792051 0.000000 13 C 2.710935 3.439090 0.000000 14 H 3.702236 4.257632 1.090946 0.000000 15 H 2.465727 3.703026 1.090891 1.791982 0.000000 16 H 3.048680 3.702857 1.090880 1.792028 1.791987 17 N 2.141803 2.142323 1.529675 2.141815 2.142300 16 17 16 H 0.000000 17 N 2.141942 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): 4.5184480 4.5176652 4.5164216 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 69 basis functions, 111 primitive gaussians, 69 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 211.1219576310 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 69 RedAO= T NBF= 69 NBsUse= 69 1.00D-06 NBFU= 69 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=3979958. SCF Done: E(RB3LYP) = -213.016394292 A.U. after 7 cycles Convg = 0.1535D-08 -V/T = 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009784 -0.000010293 -0.000018585 2 1 -0.000005278 0.000004697 0.000002245 3 1 -0.000002552 -0.000002295 -0.000000458 4 1 0.000000050 0.000002998 -0.000001590 5 6 0.000007340 -0.000005130 0.000000138 6 1 -0.000001148 -0.000011274 -0.000001035 7 1 0.000000904 -0.000005254 0.000004407 8 1 0.000000636 -0.000003456 -0.000003523 9 6 -0.000000608 0.000033179 -0.000001297 10 1 0.000006165 0.000000652 0.000002783 11 1 0.000001363 0.000002852 -0.000000333 12 1 0.000006835 0.000001473 -0.000002719 13 6 -0.000009720 -0.000009144 0.000019516 14 1 -0.000002920 -0.000001852 0.000000105 15 1 -0.000005128 0.000004916 -0.000001868 16 1 0.000000249 0.000002628 0.000002503 17 7 0.000013596 -0.000004696 -0.000000290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033179 RMS 0.000007629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000031385 RMS 0.000005385 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.50D-06 DEPred=-4.43D-06 R= 1.02D+00 SS= 1.41D+00 RLast= 7.22D-03 DXNew= 8.4853D-01 2.1671D-02 Trust test= 1.02D+00 RLast= 7.22D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00231 0.04731 Eigenvalues --- 0.04732 0.04739 0.05895 0.05896 0.05896 Eigenvalues --- 0.05898 0.05900 0.05900 0.05901 0.05904 Eigenvalues --- 0.14381 0.14387 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.18356 0.28501 Eigenvalues --- 0.28519 0.28519 0.33630 0.37229 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37231 0.37935 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-4.62755343D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.01841 -0.01776 -0.00064 Iteration 1 RMS(Cart)= 0.00020558 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06148 0.00000 -0.00001 0.00000 -0.00001 2.06147 R2 2.06159 0.00000 -0.00001 0.00000 -0.00001 2.06158 R3 2.06146 0.00000 -0.00001 0.00000 -0.00001 2.06146 R4 2.89066 -0.00002 -0.00003 -0.00005 -0.00008 2.89059 R5 2.06148 -0.00001 -0.00001 -0.00001 -0.00002 2.06146 R6 2.06146 0.00000 -0.00001 0.00000 -0.00001 2.06145 R7 2.06146 0.00000 -0.00001 0.00000 -0.00001 2.06145 R8 2.89068 -0.00001 -0.00003 0.00000 -0.00002 2.89066 R9 2.06154 0.00000 -0.00001 0.00000 -0.00001 2.06153 R10 2.06142 0.00000 -0.00001 0.00000 -0.00001 2.06141 R11 2.06154 0.00000 -0.00001 0.00000 -0.00001 2.06153 R12 2.89087 -0.00003 -0.00003 -0.00008 -0.00011 2.89077 R13 2.06159 0.00000 -0.00001 0.00000 -0.00001 2.06158 R14 2.06148 0.00000 -0.00001 0.00000 -0.00001 2.06148 R15 2.06146 0.00000 -0.00001 0.00000 -0.00001 2.06145 R16 2.89067 -0.00002 -0.00002 -0.00006 -0.00008 2.89058 A1 1.92744 0.00000 0.00001 -0.00002 -0.00001 1.92743 A2 1.92753 0.00000 0.00001 -0.00002 -0.00001 1.92752 A3 1.89385 0.00000 -0.00001 0.00003 0.00002 1.89386 A4 1.92753 0.00000 0.00001 -0.00002 -0.00001 1.92752 A5 1.89314 0.00000 -0.00001 0.00001 0.00000 1.89314 A6 1.89337 0.00000 -0.00001 0.00002 0.00001 1.89338 A7 1.92799 0.00000 0.00001 -0.00002 -0.00001 1.92798 A8 1.92799 0.00000 0.00001 -0.00002 -0.00001 1.92798 A9 1.89267 0.00000 -0.00001 0.00001 0.00000 1.89267 A10 1.92780 0.00000 0.00001 -0.00003 -0.00002 1.92778 A11 1.89317 0.00000 -0.00001 0.00003 0.00002 1.89319 A12 1.89317 0.00000 -0.00001 0.00003 0.00002 1.89319 A13 1.92762 0.00000 0.00001 -0.00001 -0.00001 1.92762 A14 1.92709 0.00000 0.00001 -0.00002 -0.00002 1.92708 A15 1.89372 0.00000 -0.00001 0.00001 0.00000 1.89372 A16 1.92762 0.00000 0.00001 -0.00002 -0.00001 1.92762 A17 1.89308 0.00000 -0.00001 0.00004 0.00003 1.89310 A18 1.89372 0.00000 -0.00001 0.00001 0.00000 1.89372 A19 1.92743 0.00000 0.00001 -0.00002 -0.00001 1.92742 A20 1.92752 0.00000 0.00001 -0.00001 0.00000 1.92752 A21 1.89314 0.00000 -0.00001 0.00002 0.00001 1.89314 A22 1.92753 0.00000 0.00001 -0.00002 -0.00001 1.92752 A23 1.89385 0.00000 -0.00001 0.00003 0.00002 1.89386 A24 1.89337 0.00000 -0.00001 0.00001 0.00000 1.89338 A25 1.91020 0.00000 0.00000 0.00001 0.00001 1.91021 A26 1.91081 0.00000 0.00000 -0.00001 -0.00001 1.91081 A27 1.91077 0.00000 0.00000 0.00000 0.00000 1.91077 A28 1.91099 0.00000 0.00000 0.00000 0.00000 1.91099 A29 1.91020 0.00000 0.00000 0.00001 0.00001 1.91021 A30 1.91082 0.00000 0.00000 -0.00001 -0.00001 1.91081 D1 3.14138 0.00000 0.00002 -0.00041 -0.00039 3.14099 D2 1.04671 0.00000 0.00002 -0.00042 -0.00039 1.04631 D3 -1.04811 0.00000 0.00002 -0.00040 -0.00038 -1.04849 D4 -1.04743 0.00000 0.00002 -0.00042 -0.00039 -1.04782 D5 3.14108 0.00000 0.00002 -0.00042 -0.00040 3.14068 D6 1.04626 0.00000 0.00002 -0.00040 -0.00038 1.04588 D7 1.04677 0.00000 0.00002 -0.00042 -0.00039 1.04638 D8 -1.04791 0.00000 0.00002 -0.00042 -0.00040 -1.04830 D9 3.14046 0.00000 0.00002 -0.00040 -0.00038 3.14008 D10 1.04685 0.00000 -0.00001 0.00031 0.00030 1.04715 D11 3.14142 0.00000 -0.00001 0.00031 0.00030 -3.14146 D12 -1.04718 0.00000 -0.00001 0.00030 0.00029 -1.04689 D13 3.14123 0.00000 -0.00001 0.00031 0.00030 3.14153 D14 -1.04738 0.00000 -0.00001 0.00031 0.00030 -1.04709 D15 1.04719 0.00000 -0.00001 0.00030 0.00029 1.04748 D16 -1.04752 0.00000 -0.00001 0.00031 0.00030 -1.04722 D17 1.04705 0.00000 -0.00001 0.00031 0.00030 1.04735 D18 -3.14156 0.00000 -0.00001 0.00030 0.00029 -3.14127 D19 3.14137 0.00000 0.00000 -0.00012 -0.00012 3.14126 D20 1.04718 0.00000 0.00000 -0.00013 -0.00012 1.04705 D21 -1.04702 0.00000 0.00001 -0.00013 -0.00012 -1.04715 D22 -1.04733 0.00000 0.00000 -0.00011 -0.00010 -1.04743 D23 -3.14153 0.00000 0.00001 -0.00012 -0.00011 3.14155 D24 1.04746 0.00000 0.00001 -0.00012 -0.00011 1.04735 D25 1.04716 0.00000 0.00000 -0.00010 -0.00010 1.04706 D26 -1.04704 0.00000 0.00001 -0.00011 -0.00010 -1.04714 D27 -3.14124 0.00000 0.00001 -0.00011 -0.00011 -3.14135 D28 -1.04620 0.00000 -0.00001 0.00028 0.00027 -1.04592 D29 1.04749 0.00000 -0.00001 0.00030 0.00029 1.04778 D30 -3.14101 0.00000 -0.00001 0.00030 0.00029 -3.14073 D31 1.04817 0.00000 -0.00001 0.00028 0.00027 1.04844 D32 -3.14132 0.00000 -0.00001 0.00030 0.00029 -3.14104 D33 -1.04665 0.00000 -0.00001 0.00030 0.00029 -1.04636 D34 -3.14040 0.00000 -0.00001 0.00028 0.00027 -3.14012 D35 -1.04670 0.00000 -0.00001 0.00030 0.00028 -1.04642 D36 1.04798 0.00000 -0.00001 0.00030 0.00028 1.04826 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000641 0.001800 YES RMS Displacement 0.000206 0.001200 YES Predicted change in Energy=-7.454775D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0909 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0909 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0909 -DE/DX = 0.0 ! ! R4 R(1,17) 1.5297 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0909 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0909 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0909 -DE/DX = 0.0 ! ! R8 R(5,17) 1.5297 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0909 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0909 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0909 -DE/DX = 0.0 ! ! R12 R(9,17) 1.5298 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0909 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0909 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0909 -DE/DX = 0.0 ! ! R16 R(13,17) 1.5297 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.434 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.4394 -DE/DX = 0.0 ! ! A3 A(2,1,17) 108.5094 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.4391 -DE/DX = 0.0 ! ! A5 A(3,1,17) 108.4689 -DE/DX = 0.0 ! ! A6 A(4,1,17) 108.482 -DE/DX = 0.0 ! ! A7 A(6,5,7) 110.4657 -DE/DX = 0.0 ! ! A8 A(6,5,8) 110.4655 -DE/DX = 0.0 ! ! A9 A(6,5,17) 108.4422 -DE/DX = 0.0 ! ! A10 A(7,5,8) 110.4548 -DE/DX = 0.0 ! ! A11 A(7,5,17) 108.4709 -DE/DX = 0.0 ! ! A12 A(8,5,17) 108.4708 -DE/DX = 0.0 ! ! A13 A(10,9,11) 110.4446 -DE/DX = 0.0 ! ! A14 A(10,9,12) 110.4143 -DE/DX = 0.0 ! ! A15 A(10,9,17) 108.5019 -DE/DX = 0.0 ! ! A16 A(11,9,12) 110.4447 -DE/DX = 0.0 ! ! A17 A(11,9,17) 108.4654 -DE/DX = 0.0 ! ! A18 A(12,9,17) 108.5021 -DE/DX = 0.0 ! ! A19 A(14,13,15) 110.4339 -DE/DX = 0.0 ! ! A20 A(14,13,16) 110.4389 -DE/DX = 0.0 ! ! A21 A(14,13,17) 108.4687 -DE/DX = 0.0 ! ! A22 A(15,13,16) 110.4394 -DE/DX = 0.0 ! ! A23 A(15,13,17) 108.5095 -DE/DX = 0.0 ! ! A24 A(16,13,17) 108.4823 -DE/DX = 0.0 ! ! A25 A(1,17,5) 109.4466 -DE/DX = 0.0 ! ! A26 A(1,17,9) 109.4816 -DE/DX = 0.0 ! ! A27 A(1,17,13) 109.4791 -DE/DX = 0.0 ! ! A28 A(5,17,9) 109.4915 -DE/DX = 0.0 ! ! A29 A(5,17,13) 109.4466 -DE/DX = 0.0 ! ! A30 A(9,17,13) 109.4819 -DE/DX = 0.0 ! ! D1 D(2,1,17,5) 179.988 -DE/DX = 0.0 ! ! D2 D(2,1,17,9) 59.9719 -DE/DX = 0.0 ! ! D3 D(2,1,17,13) -60.0523 -DE/DX = 0.0 ! ! D4 D(3,1,17,5) -60.0134 -DE/DX = 0.0 ! ! D5 D(3,1,17,9) 179.9705 -DE/DX = 0.0 ! ! D6 D(3,1,17,13) 59.9463 -DE/DX = 0.0 ! ! D7 D(4,1,17,5) 59.9754 -DE/DX = 0.0 ! ! D8 D(4,1,17,9) -60.0407 -DE/DX = 0.0 ! ! D9 D(4,1,17,13) 179.9351 -DE/DX = 0.0 ! ! D10 D(6,5,17,1) 59.9803 -DE/DX = 0.0 ! ! D11 D(6,5,17,9) -180.0097 -DE/DX = 0.0 ! ! D12 D(6,5,17,13) -59.9993 -DE/DX = 0.0 ! ! D13 D(7,5,17,1) 179.9793 -DE/DX = 0.0 ! ! D14 D(7,5,17,9) -60.0107 -DE/DX = 0.0 ! ! D15 D(7,5,17,13) 59.9997 -DE/DX = 0.0 ! ! D16 D(8,5,17,1) -60.0183 -DE/DX = 0.0 ! ! D17 D(8,5,17,9) 59.9917 -DE/DX = 0.0 ! ! D18 D(8,5,17,13) -179.9979 -DE/DX = 0.0 ! ! D19 D(10,9,17,1) 179.9875 -DE/DX = 0.0 ! ! D20 D(10,9,17,5) 59.9988 -DE/DX = 0.0 ! ! D21 D(10,9,17,13) -59.99 -DE/DX = 0.0 ! ! D22 D(11,9,17,1) -60.0076 -DE/DX = 0.0 ! ! D23 D(11,9,17,5) 180.0038 -DE/DX = 0.0 ! ! D24 D(11,9,17,13) 60.015 -DE/DX = 0.0 ! ! D25 D(12,9,17,1) 59.9977 -DE/DX = 0.0 ! ! D26 D(12,9,17,5) -59.991 -DE/DX = 0.0 ! ! D27 D(12,9,17,13) -179.9798 -DE/DX = 0.0 ! ! D28 D(14,13,17,1) -59.9427 -DE/DX = 0.0 ! ! D29 D(14,13,17,5) 60.017 -DE/DX = 0.0 ! ! D30 D(14,13,17,9) -179.9667 -DE/DX = 0.0 ! ! D31 D(15,13,17,1) 60.0557 -DE/DX = 0.0 ! ! D32 D(15,13,17,5) -179.9846 -DE/DX = 0.0 ! ! D33 D(15,13,17,9) -59.9684 -DE/DX = 0.0 ! ! D34 D(16,13,17,1) -179.9314 -DE/DX = 0.0 ! ! D35 D(16,13,17,5) -59.9717 -DE/DX = 0.0 ! ! D36 D(16,13,17,9) 60.0446 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.427679 -2.869277 1.249113 2 1 0 4.518421 -2.878712 1.233762 3 1 0 3.055378 -1.843962 1.232263 4 1 0 3.054500 -3.395659 2.128703 5 6 0 1.388503 -3.589955 0.000008 6 1 0 1.043711 -2.554991 0.000299 7 1 0 1.042729 -4.106926 -0.896205 8 1 0 1.042742 -4.107423 0.895938 9 6 0 3.428195 -5.032676 -0.000165 10 1 0 3.055912 -5.531415 -0.896140 11 1 0 4.518883 -5.013465 -0.000100 12 1 0 3.055809 -5.531659 0.895632 13 6 0 3.427665 -2.868991 -1.248956 14 1 0 3.055415 -1.843661 -1.231831 15 1 0 4.518407 -2.878480 -1.233653 16 1 0 3.054425 -3.395128 -2.128667 17 7 0 2.918185 -3.590410 -0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090891 0.000000 3 H 1.090946 1.791983 0.000000 4 H 1.090880 1.791987 1.792029 0.000000 5 C 2.497574 3.438662 2.710243 2.710100 0.000000 6 H 2.709541 3.701328 2.463758 3.046325 1.090886 7 H 3.438335 4.257428 3.701640 3.701782 1.090878 8 H 2.710288 3.701918 3.047471 2.464446 1.090878 9 C 2.498197 2.711222 3.438861 2.711374 2.498356 10 H 3.439083 3.703004 4.257629 3.702854 2.711567 11 H 2.710867 2.465681 3.702204 3.048527 3.438845 12 H 2.711368 3.048228 3.703031 2.466367 2.711506 13 C 2.498069 2.711776 2.710301 3.438781 2.497575 14 H 2.710268 3.048092 2.464095 3.701606 2.710270 15 H 2.711807 2.467414 3.048184 3.703503 3.438664 16 H 3.438784 3.703498 3.701617 4.257370 2.710075 17 N 1.529674 2.142297 2.141817 2.141936 1.529682 6 7 8 9 10 6 H 0.000000 7 H 1.792267 0.000000 8 H 1.792266 1.792143 0.000000 9 C 3.438704 2.711152 2.710992 0.000000 10 H 3.702925 2.466186 3.048303 1.090920 0.000000 11 H 4.256866 3.702494 3.702345 1.090858 1.792050 12 H 3.702798 3.048448 2.465946 1.090920 1.791772 13 C 2.709699 2.710135 3.438334 2.498202 2.711306 14 H 2.463958 3.047280 3.701740 3.438863 3.703001 15 H 3.701458 3.701795 4.257429 2.711202 3.048092 16 H 3.046522 2.464252 3.701685 2.711418 2.466343 17 N 2.141435 2.141799 2.141798 1.529784 2.142319 11 12 13 14 15 11 H 0.000000 12 H 1.792051 0.000000 13 C 2.710935 3.439090 0.000000 14 H 3.702236 4.257632 1.090946 0.000000 15 H 2.465727 3.703026 1.090891 1.791982 0.000000 16 H 3.048680 3.702857 1.090880 1.792028 1.791987 17 N 2.141803 2.142323 1.529675 2.141815 2.142300 16 17 16 H 0.000000 17 N 2.141942 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): 4.5184480 4.5176652 4.5164216 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.57236 -10.35269 -10.35268 -10.35268 -10.35169 Alpha occ. eigenvalues -- -1.19354 -0.92469 -0.92466 -0.92462 -0.80821 Alpha occ. eigenvalues -- -0.69884 -0.69879 -0.69874 -0.62328 -0.62327 Alpha occ. eigenvalues -- -0.58302 -0.58300 -0.58299 -0.57830 -0.57827 Alpha occ. eigenvalues -- -0.57823 Alpha virt. eigenvalues -- -0.12419 -0.05928 -0.05921 -0.05919 -0.05854 Alpha virt. eigenvalues -- -0.00618 -0.00614 -0.00610 0.00276 0.00284 Alpha virt. eigenvalues -- 0.01032 0.01034 0.01034 0.05091 0.05098 Alpha virt. eigenvalues -- 0.05098 0.44073 0.44079 0.44084 0.45484 Alpha virt. eigenvalues -- 0.45488 0.49992 0.59041 0.59051 0.59057 Alpha virt. eigenvalues -- 0.75028 0.78132 0.78132 0.78134 0.85182 Alpha virt. eigenvalues -- 0.85185 0.85188 0.90018 0.90027 0.90050 Alpha virt. eigenvalues -- 0.92280 0.92285 0.98327 0.98335 0.98350 Alpha virt. eigenvalues -- 1.26560 1.28282 1.28289 1.28295 1.78258 Alpha virt. eigenvalues -- 1.78288 1.78332 2.56822 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.340676 0.360302 0.360281 0.360295 -0.063304 -0.001045 2 H 0.360302 0.431445 -0.020236 -0.020233 0.002740 -0.000015 3 H 0.360281 -0.020236 0.431575 -0.020237 -0.001045 0.002435 4 H 0.360295 -0.020233 -0.020237 0.431502 -0.001047 -0.000196 5 C -0.063304 0.002740 -0.001045 -0.001047 5.340752 0.360302 6 H -0.001045 -0.000015 0.002435 -0.000196 0.360302 0.431534 7 H 0.002742 -0.000076 -0.000015 -0.000015 0.360312 -0.020217 8 H -0.001042 -0.000015 -0.000195 0.002430 0.360312 -0.020217 9 C -0.063146 -0.001040 0.002739 -0.001037 -0.063096 0.002740 10 H 0.002735 -0.000015 -0.000076 -0.000015 -0.001039 -0.000015 11 H -0.001041 0.002423 -0.000015 -0.000195 0.002738 -0.000076 12 H -0.001040 -0.000195 -0.000015 0.002418 -0.001040 -0.000015 13 C -0.063178 -0.001037 -0.001046 0.002739 -0.063304 -0.001044 14 H -0.001046 -0.000195 0.002433 -0.000015 -0.001044 0.002433 15 H -0.001036 0.002412 -0.000195 -0.000015 0.002740 -0.000015 16 H 0.002739 -0.000015 -0.000015 -0.000076 -0.001047 -0.000196 17 N 0.186401 -0.024826 -0.024868 -0.024854 0.186276 -0.024897 7 8 9 10 11 12 1 C 0.002742 -0.001042 -0.063146 0.002735 -0.001041 -0.001040 2 H -0.000076 -0.000015 -0.001040 -0.000015 0.002423 -0.000195 3 H -0.000015 -0.000195 0.002739 -0.000076 -0.000015 -0.000015 4 H -0.000015 0.002430 -0.001037 -0.000015 -0.000195 0.002418 5 C 0.360312 0.360312 -0.063096 -0.001039 0.002738 -0.001040 6 H -0.020217 -0.020217 0.002740 -0.000015 -0.000076 -0.000015 7 H 0.431466 -0.020222 -0.001039 0.002420 -0.000015 -0.000195 8 H -0.020222 0.431467 -0.001040 -0.000195 -0.000015 0.002421 9 C -0.001039 -0.001040 5.340548 0.360282 0.360296 0.360282 10 H 0.002420 -0.000195 0.360282 0.431482 -0.020228 -0.020258 11 H -0.000015 -0.000015 0.360296 -0.020228 0.431479 -0.020227 12 H -0.000195 0.002421 0.360282 -0.020258 -0.020227 0.431483 13 C -0.001043 0.002742 -0.063145 -0.001040 -0.001041 0.002735 14 H -0.000196 -0.000015 0.002739 -0.000015 -0.000015 -0.000076 15 H -0.000015 -0.000076 -0.001040 -0.000195 0.002423 -0.000015 16 H 0.002431 -0.000015 -0.001037 0.002418 -0.000195 -0.000015 17 N -0.024864 -0.024864 0.186414 -0.024828 -0.024862 -0.024828 13 14 15 16 17 1 C -0.063178 -0.001046 -0.001036 0.002739 0.186401 2 H -0.001037 -0.000195 0.002412 -0.000015 -0.024826 3 H -0.001046 0.002433 -0.000195 -0.000015 -0.024868 4 H 0.002739 -0.000015 -0.000015 -0.000076 -0.024854 5 C -0.063304 -0.001044 0.002740 -0.001047 0.186276 6 H -0.001044 0.002433 -0.000015 -0.000196 -0.024897 7 H -0.001043 -0.000196 -0.000015 0.002431 -0.024864 8 H 0.002742 -0.000015 -0.000076 -0.000015 -0.024864 9 C -0.063145 0.002739 -0.001040 -0.001037 0.186414 10 H -0.001040 -0.000015 -0.000195 0.002418 -0.024828 11 H -0.001041 -0.000015 0.002423 -0.000195 -0.024862 12 H 0.002735 -0.000076 -0.000015 -0.000015 -0.024828 13 C 5.340675 0.360282 0.360302 0.360294 0.186402 14 H 0.360282 0.431575 -0.020236 -0.020237 -0.024868 15 H 0.360302 -0.020236 0.431445 -0.020233 -0.024826 16 H 0.360294 -0.020237 -0.020233 0.431502 -0.024854 17 N 0.186402 -0.024868 -0.024826 -0.024854 7.094107 Mulliken atomic charges: 1 1 C -0.420294 2 H 0.268577 3 H 0.268497 4 H 0.268553 5 C -0.420203 6 H 0.268505 7 H 0.268541 8 H 0.268540 9 C -0.420419 10 H 0.268583 11 H 0.268567 12 H 0.268582 13 C -0.420294 14 H 0.268498 15 H 0.268577 16 H 0.268552 17 N -0.541361 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.385333 5 C 0.385383 9 C 0.385313 13 C 0.385333 17 N -0.541361 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 3665.5731 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 14.0165 Y= -17.2450 Z= 0.0000 Tot= 22.2228 Quadrupole moment (field-independent basis, Debye-Ang): XX= 14.8765 YY= 35.8973 ZZ= -26.0211 XY= -50.3236 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.6256 YY= 27.6464 ZZ= -34.2720 XY= -50.3236 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -109.3769 YYY= 57.2731 ZZZ= -0.0005 XYY= 105.2179 XXY= -53.4162 XXZ= 0.0000 XZZ= -75.4720 YZZ= 94.0717 YYZ= 0.0004 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1161.1601 YYYY= -1377.3178 ZZZZ= -172.7517 XXXY= 392.6932 XXXZ= 0.0007 YYYX= 157.2915 YYYZ= -0.0040 ZZZX= 0.0013 ZZZY= 0.0019 XXYY= -88.0818 XXZZ= -279.8989 YYZZ= -397.6673 XXYZ= -0.0002 YYXZ= -0.0017 ZZXY= 277.7440 N-N= 2.111219576310D+02 E-N=-9.049758912328D+02 KE= 2.108784706630D+02 1\1\GINC-CX1-29-15-2\FOpt\RB3LYP\3-21G\C4H12N1(1+)\SCAN-USER-1\21-Jan- 2013\0\\# opt b3lyp/3-21g nosymm geom=connectivity\\N1stopt\\1,1\C,3.4 276787292,-2.8692772666,1.2491126869\H,4.518420538,-2.8787122734,1.233 7616382\H,3.0553780029,-1.8439617068,1.2322633597\H,3.0545002687,-3.39 5658588,2.1287031762\C,1.3885033562,-3.5899552536,0.0000075035\H,1.043 7112893,-2.5549908537,0.0002990789\H,1.0427291454,-4.1069257955,-0.896 2049149\H,1.0427415803,-4.1074232038,0.895938055\C,3.4281945916,-5.032 6757161,-0.0001645134\H,3.0559122278,-5.5314145648,-0.8961396483\H,4.5 188830247,-5.0134645974,-0.0001003218\H,3.0558091511,-5.5316593615,0.8 956319226\C,3.4276646547,-2.8689906618,-1.2489560074\H,3.0554150076,-1 .8436612257,-1.2318314404\H,4.518406556,-2.8784801609,-1.2336526579\H, 3.0544248172,-3.3951277965,-2.1286669212\N,2.9181849992,-3.5904100037, -0.0000009256\\Version=EM64L-G09RevC.01\HF=-213.0163943\RMSD=1.535e-09 \RMSF=7.629e-06\Dipole=0.0001971,-0.0001637,-0.0000011\Quadrupole=4.92 59678,20.5544391,-25.4804069,-37.4143852,-0.0000097,-0.0000046\PG=C01 [X(C4H12N1)]\\@ A SLIP OF THE FOOT YOU MAY SOON RECOVER, BUT A SLIP OF THE TONGUE YOU MAY NEVER GET OVER. -- BEN FRANKLIN Job cpu time: 0 days 0 hours 1 minutes 12.8 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 21 11:20:08 2013.