Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/79935/Gau-10155.inp" -scrdir="/home/scan-user-1/run/79935/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 10156. 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 13-Oct-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5412344.cx1b/rwf ----------------------------------------------- # opt b3lyp/6-31g(d,p) nosymm geom=connectivity ----------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------- [N(CH3)4]+ optimisation ----------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -2.48888 -0.70134 0.2578 H -2.84555 -1.20744 1.13047 H -2.84554 0.30746 0.25976 H -2.84555 -1.20405 -0.61683 C -0.43557 -2.15329 0.2578 H -0.79255 -2.6578 -0.61566 H 0.63443 -2.15331 0.25742 H -0.79193 -2.65758 1.13164 C -0.43554 0.02459 -0.9996 H -0.7924 1.03333 -0.99973 H 0.63446 0.0248 -0.99948 H -0.792 -0.47995 -1.87325 C -0.43554 0.02459 1.51521 H -0.79237 -0.47969 2.38886 H 0.63446 0.02441 1.5153 H -0.79203 1.03346 1.51511 N -0.94888 -0.70136 0.2578 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) 109.4712 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) 109.4713 estimate D2E/DX2 ! ! D1 D(2,1,17,5) 59.8889 estimate D2E/DX2 ! ! D2 D(2,1,17,9) 179.8889 estimate D2E/DX2 ! ! D3 D(2,1,17,13) -60.1111 estimate D2E/DX2 ! ! D4 D(3,1,17,5) 179.8889 estimate D2E/DX2 ! ! D5 D(3,1,17,9) -60.1111 estimate D2E/DX2 ! ! D6 D(3,1,17,13) 59.8889 estimate D2E/DX2 ! ! D7 D(4,1,17,5) -60.1111 estimate D2E/DX2 ! ! D8 D(4,1,17,9) 59.8889 estimate D2E/DX2 ! ! D9 D(4,1,17,13) 179.8889 estimate D2E/DX2 ! ! D10 D(6,5,17,1) 59.9786 estimate D2E/DX2 ! ! D11 D(6,5,17,9) -60.0214 estimate D2E/DX2 ! ! D12 D(6,5,17,13) 179.9785 estimate D2E/DX2 ! ! D13 D(7,5,17,1) 179.9786 estimate D2E/DX2 ! ! D14 D(7,5,17,9) 59.9786 estimate D2E/DX2 ! ! D15 D(7,5,17,13) -60.0214 estimate D2E/DX2 ! ! D16 D(8,5,17,1) -60.0214 estimate D2E/DX2 ! ! D17 D(8,5,17,9) 179.9786 estimate D2E/DX2 ! ! D18 D(8,5,17,13) 59.9786 estimate D2E/DX2 ! ! D19 D(10,9,17,1) 59.9855 estimate D2E/DX2 ! ! D20 D(10,9,17,5) 179.9855 estimate D2E/DX2 ! ! D21 D(10,9,17,13) -60.0145 estimate D2E/DX2 ! ! D22 D(11,9,17,1) 179.9855 estimate D2E/DX2 ! ! D23 D(11,9,17,5) -60.0145 estimate D2E/DX2 ! ! D24 D(11,9,17,13) 59.9855 estimate D2E/DX2 ! ! D25 D(12,9,17,1) -60.0145 estimate D2E/DX2 ! ! D26 D(12,9,17,5) 59.9855 estimate D2E/DX2 ! ! D27 D(12,9,17,13) 179.9855 estimate D2E/DX2 ! ! D28 D(14,13,17,1) 59.9888 estimate D2E/DX2 ! ! D29 D(14,13,17,5) -60.0112 estimate D2E/DX2 ! ! D30 D(14,13,17,9) 179.9888 estimate D2E/DX2 ! ! D31 D(15,13,17,1) 179.9888 estimate D2E/DX2 ! ! D32 D(15,13,17,5) 59.9888 estimate D2E/DX2 ! ! D33 D(15,13,17,9) -60.0112 estimate D2E/DX2 ! ! D34 D(16,13,17,1) -60.0112 estimate D2E/DX2 ! ! D35 D(16,13,17,5) 179.9888 estimate D2E/DX2 ! ! D36 D(16,13,17,9) 59.9888 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 92 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.488881 -0.701344 0.257802 2 1 0 -2.845554 -1.207435 1.130473 3 1 0 -2.845535 0.307465 0.259758 4 1 0 -2.845554 -1.204047 -0.616826 5 6 0 -0.435566 -2.153295 0.257802 6 1 0 -0.792547 -2.657802 -0.615661 7 1 0 0.634434 -2.153307 0.257424 8 1 0 -0.791930 -2.657584 1.131642 9 6 0 -0.435539 0.024594 -0.999603 10 1 0 -0.792402 1.033330 -0.999731 11 1 0 0.634461 0.024801 -0.999475 12 1 0 -0.792003 -0.479952 -1.873255 13 6 0 -0.435539 0.024594 1.515207 14 1 0 -0.792373 -0.479691 2.388858 15 1 0 0.634461 0.024410 1.515305 16 1 0 -0.792032 1.033461 1.515109 17 7 0 -0.948881 -0.701363 0.257802 --------------------------------------------------------------------- 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 2.514810 2.732078 3.444313 2.733878 0.000000 6 H 2.732804 3.060619 3.711324 2.515600 1.070000 7 H 3.444314 3.710419 4.262111 3.711567 1.070000 8 H 2.733152 2.514022 3.710659 3.063867 1.070000 9 C 2.514809 3.444313 2.733878 2.732078 2.514809 10 H 2.732860 3.711365 2.515660 3.060703 3.444314 11 H 3.444314 4.262111 3.711595 3.710390 2.733094 12 H 2.733095 3.710618 3.063782 2.513961 2.732860 13 C 2.514809 2.733878 2.732078 3.444313 2.514809 14 H 2.732887 2.515689 3.060744 3.711385 2.733068 15 H 3.444314 3.711609 3.710376 4.262111 2.732886 16 H 2.733068 3.063741 2.513931 3.710598 3.444314 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 2.733151 2.732803 3.444314 0.000000 10 H 3.711060 3.710924 4.262112 1.070000 0.000000 11 H 3.062683 2.514748 3.710990 1.070000 1.747303 12 H 2.514870 3.061802 3.710995 1.070000 1.747303 13 C 3.444314 2.733151 2.732804 2.514810 2.733096 14 H 3.710970 3.062642 2.514719 3.444314 3.711033 15 H 3.711014 2.514899 3.061843 2.733068 3.062558 16 H 4.262112 3.711074 3.710911 2.732888 2.514840 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 2.732860 3.444315 0.000000 14 H 3.710953 4.262112 1.070000 0.000000 15 H 2.514780 3.710999 1.070000 1.747303 0.000000 16 H 3.061929 3.710987 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: 6-31G(d,p) (6D, 7F) 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 210.8242938730 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= 6.41D-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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=43473599. 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) = -214.175550390 A.U. after 12 cycles NFock= 12 Conv=0.21D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.64892 -10.40919 -10.40918 -10.40918 -10.40916 Alpha occ. eigenvalues -- -1.17609 -0.92246 -0.92245 -0.92245 -0.81420 Alpha occ. eigenvalues -- -0.69461 -0.69461 -0.69461 -0.62284 -0.62284 Alpha occ. eigenvalues -- -0.58494 -0.58494 -0.58494 -0.57750 -0.57750 Alpha occ. eigenvalues -- -0.57750 Alpha virt. eigenvalues -- -0.13305 -0.07642 -0.06503 -0.06503 -0.06503 Alpha virt. eigenvalues -- -0.02728 -0.02728 -0.02727 -0.00422 -0.00422 Alpha virt. eigenvalues -- -0.00224 -0.00224 -0.00224 0.04390 0.04390 Alpha virt. eigenvalues -- 0.04390 0.28362 0.28362 0.28362 0.29124 Alpha virt. eigenvalues -- 0.29125 0.35879 0.45574 0.45574 0.45574 Alpha virt. eigenvalues -- 0.55073 0.55073 0.55073 0.63064 0.63065 Alpha virt. eigenvalues -- 0.63065 0.67941 0.67941 0.67941 0.68891 Alpha virt. eigenvalues -- 0.73889 0.74434 0.74435 0.74435 0.75233 Alpha virt. eigenvalues -- 0.75233 0.79521 0.79521 0.79521 1.04327 Alpha virt. eigenvalues -- 1.04327 1.25414 1.25415 1.25416 1.28720 Alpha virt. eigenvalues -- 1.28720 1.28720 1.56844 1.58955 1.58956 Alpha virt. eigenvalues -- 1.58956 1.63148 1.63148 1.66322 1.66324 Alpha virt. eigenvalues -- 1.66324 1.84098 1.84098 1.84098 1.84821 Alpha virt. eigenvalues -- 1.89539 1.89540 1.89540 1.89768 1.94452 Alpha virt. eigenvalues -- 1.94452 1.95061 1.95061 1.95062 2.12428 Alpha virt. eigenvalues -- 2.12429 2.12429 2.22158 2.22158 2.22158 Alpha virt. eigenvalues -- 2.40681 2.40682 2.44533 2.44533 2.44533 Alpha virt. eigenvalues -- 2.50330 2.51642 2.51642 2.51642 2.70666 Alpha virt. eigenvalues -- 2.70666 2.70667 2.72968 2.72968 2.77139 Alpha virt. eigenvalues -- 2.77139 2.77139 3.01245 3.08818 3.08818 Alpha virt. eigenvalues -- 3.08818 3.25135 3.25135 3.25135 3.26952 Alpha virt. eigenvalues -- 3.26952 3.26952 3.35691 3.35691 3.92049 Alpha virt. eigenvalues -- 4.28930 4.32959 4.32960 4.32960 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.904612 0.392628 0.392621 0.392628 -0.041114 -0.002397 2 H 0.392628 0.496427 -0.024315 -0.024313 -0.002405 -0.000332 3 H 0.392621 -0.024315 0.496447 -0.024315 0.003392 0.000004 4 H 0.392628 -0.024313 -0.024315 0.496428 -0.002402 0.002698 5 C -0.041114 -0.002405 0.003392 -0.002402 4.904700 0.392622 6 H -0.002397 -0.000332 0.000004 0.002698 0.392622 0.496399 7 H 0.003392 0.000004 -0.000165 0.000003 0.392625 -0.024313 8 H -0.002411 0.002706 0.000004 -0.000329 0.392621 -0.024309 9 C -0.041130 0.003392 -0.002401 -0.002405 -0.041122 -0.002406 10 H -0.002397 0.000004 0.002699 -0.000332 0.003393 0.000004 11 H 0.003393 -0.000165 0.000003 0.000004 -0.002406 -0.000330 12 H -0.002411 0.000004 -0.000329 0.002708 -0.002401 0.002703 13 C -0.041130 -0.002400 -0.002405 0.003392 -0.041122 0.003393 14 H -0.002396 0.002698 -0.000332 0.000004 -0.002405 0.000004 15 H 0.003393 0.000003 0.000004 -0.000165 -0.002402 0.000004 16 H -0.002412 -0.000329 0.002708 0.000004 0.003392 -0.000165 17 N 0.240156 -0.026909 -0.026908 -0.026909 0.240203 -0.026911 7 8 9 10 11 12 1 C 0.003392 -0.002411 -0.041130 -0.002397 0.003393 -0.002411 2 H 0.000004 0.002706 0.003392 0.000004 -0.000165 0.000004 3 H -0.000165 0.000004 -0.002401 0.002699 0.000003 -0.000329 4 H 0.000003 -0.000329 -0.002405 -0.000332 0.000004 0.002708 5 C 0.392625 0.392621 -0.041122 0.003393 -0.002406 -0.002401 6 H -0.024313 -0.024309 -0.002406 0.000004 -0.000330 0.002703 7 H 0.496410 -0.024311 -0.002402 0.000004 0.002703 -0.000331 8 H -0.024311 0.496399 0.003393 -0.000165 0.000004 0.000004 9 C -0.002402 0.003393 4.904601 0.392626 0.392625 0.392624 10 H 0.000004 -0.000165 0.392626 0.496434 -0.024314 -0.024314 11 H 0.002703 0.000004 0.392625 -0.024314 0.496431 -0.024315 12 H -0.000331 0.000004 0.392624 -0.024314 -0.024315 0.496441 13 C -0.002404 -0.002404 -0.041133 -0.002403 -0.002402 0.003392 14 H -0.000330 0.002704 0.003393 0.000004 0.000004 -0.000165 15 H 0.002702 -0.000331 -0.002406 -0.000330 0.002703 0.000004 16 H 0.000004 0.000004 -0.002401 0.002703 -0.000331 0.000004 17 N -0.026906 -0.026907 0.240186 -0.026906 -0.026907 -0.026904 13 14 15 16 17 1 C -0.041130 -0.002396 0.003393 -0.002412 0.240156 2 H -0.002400 0.002698 0.000003 -0.000329 -0.026909 3 H -0.002405 -0.000332 0.000004 0.002708 -0.026908 4 H 0.003392 0.000004 -0.000165 0.000004 -0.026909 5 C -0.041122 -0.002405 -0.002402 0.003392 0.240203 6 H 0.003393 0.000004 0.000004 -0.000165 -0.026911 7 H -0.002404 -0.000330 0.002702 0.000004 -0.026906 8 H -0.002404 0.002704 -0.000331 0.000004 -0.026907 9 C -0.041133 0.003393 -0.002406 -0.002401 0.240186 10 H -0.002403 0.000004 -0.000330 0.002703 -0.026906 11 H -0.002402 0.000004 0.002703 -0.000331 -0.026907 12 H 0.003392 -0.000165 0.000004 0.000004 -0.026904 13 C 4.904601 0.392625 0.392625 0.392624 0.240186 14 H 0.392625 0.496440 -0.024317 -0.024314 -0.026908 15 H 0.392625 -0.024317 0.496431 -0.024313 -0.026908 16 H 0.392624 -0.024314 -0.024313 0.496435 -0.026902 17 N 0.240186 -0.026908 -0.026908 -0.026902 6.781517 Mulliken charges: 1 1 C -0.195022 2 H 0.183301 3 H 0.183287 4 H 0.183300 5 C -0.195171 6 H 0.183333 7 H 0.183312 8 H 0.183329 9 C -0.195034 10 H 0.183293 11 H 0.183300 12 H 0.183289 13 C -0.195034 14 H 0.183292 15 H 0.183301 16 H 0.183288 17 N -0.419364 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.354865 5 C 0.354803 9 C 0.354847 13 C 0.354848 17 N -0.419364 Electronic spatial extent (au): = 676.5202 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.5576 Y= -3.3688 Z= 1.2383 Tot= 5.8012 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.0984 YY= -23.0601 ZZ= -25.1038 XY= 3.1966 XZ= -1.1750 YZ= -0.8685 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9890 YY= 0.0273 ZZ= -2.0164 XY= 3.1966 XZ= -1.1750 YZ= -0.8685 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 66.0508 YYY= 50.2670 ZZZ= -19.5835 XYY= 22.9896 XXY= 14.7977 XXZ= -5.4395 XZZ= 24.9286 YZZ= 19.1740 YYZ= -5.9412 XYZ= 0.8240 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -294.9870 YYYY= -242.7625 ZZZZ= -183.4102 XXXY= -46.3253 XXXZ= 17.0282 YYYX= -54.7518 YYYZ= 12.9512 ZZZX= 19.4474 ZZZY= 14.9465 XXYY= -96.4743 XXZZ= -87.4979 YYZZ= -73.9976 XXYZ= 3.8157 YYXZ= 5.9158 ZZXY= -14.2484 N-N= 2.108242938730D+02 E-N=-9.072956628260D+02 KE= 2.121356269443D+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 0.022709835 0.000027624 -0.000001051 2 1 -0.001726417 -0.007385384 0.012715997 3 1 -0.001707574 0.014699593 0.000021427 4 1 -0.001725029 -0.007350686 -0.012735384 5 6 -0.007587171 0.021495953 -0.000003802 6 1 -0.006347637 -0.004156842 -0.012720271 7 1 0.014440348 0.003231640 -0.000005861 8 1 -0.006338802 -0.004152426 0.012723966 9 6 -0.007595491 -0.010777526 0.018617814 10 1 -0.006354745 0.013087573 0.002794834 11 1 0.014431383 -0.001577925 0.002788010 12 1 -0.006335885 -0.008959008 -0.009909881 13 6 -0.007595115 -0.010784406 -0.018614159 14 1 -0.006342528 -0.008955371 0.009911383 15 1 0.014431676 -0.001585514 -0.002783676 16 1 -0.006348080 0.013088135 -0.002798888 17 7 -0.000008767 0.000054570 -0.000000458 ------------------------------------------------------------------- Cartesian Forces: Max 0.022709835 RMS 0.009604590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017550816 RMS 0.006969891 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=-1.21193813D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03881337 RMS(Int)= 0.00033662 Iteration 2 RMS(Cart)= 0.00044951 RMS(Int)= 0.00010749 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00010749 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01444 0.00000 0.03756 0.03756 2.05956 R2 2.02201 0.01443 0.00000 0.03754 0.03754 2.05955 R3 2.02201 0.01444 0.00000 0.03755 0.03755 2.05956 R4 2.91018 -0.01755 0.00000 -0.05903 -0.05903 2.85115 R5 2.02201 0.01446 0.00000 0.03762 0.03762 2.05963 R6 2.02201 0.01444 0.00000 0.03755 0.03755 2.05956 R7 2.02201 0.01446 0.00000 0.03762 0.03762 2.05963 R8 2.91018 -0.01742 0.00000 -0.05860 -0.05860 2.85157 R9 2.02201 0.01446 0.00000 0.03760 0.03760 2.05961 R10 2.02201 0.01443 0.00000 0.03755 0.03755 2.05955 R11 2.02201 0.01443 0.00000 0.03753 0.03753 2.05954 R12 2.91018 -0.01750 0.00000 -0.05886 -0.05886 2.85132 R13 2.02201 0.01443 0.00000 0.03753 0.03753 2.05954 R14 2.02201 0.01443 0.00000 0.03755 0.03755 2.05955 R15 2.02201 0.01445 0.00000 0.03760 0.03760 2.05961 R16 2.91018 -0.01750 0.00000 -0.05886 -0.05886 2.85132 A1 1.91063 0.00332 0.00000 0.01931 0.01911 1.92974 A2 1.91063 0.00330 0.00000 0.01915 0.01894 1.92958 A3 1.91063 -0.00330 0.00000 -0.01920 -0.01940 1.89123 A4 1.91063 0.00332 0.00000 0.01933 0.01912 1.92975 A5 1.91063 -0.00334 0.00000 -0.01938 -0.01958 1.89105 A6 1.91063 -0.00331 0.00000 -0.01921 -0.01941 1.89122 A7 1.91063 0.00326 0.00000 0.01895 0.01875 1.92938 A8 1.91063 0.00323 0.00000 0.01868 0.01848 1.92911 A9 1.91063 -0.00323 0.00000 -0.01881 -0.01900 1.89163 A10 1.91063 0.00326 0.00000 0.01896 0.01876 1.92939 A11 1.91063 -0.00327 0.00000 -0.01896 -0.01915 1.89148 A12 1.91063 -0.00324 0.00000 -0.01881 -0.01900 1.89163 A13 1.91063 0.00325 0.00000 0.01888 0.01868 1.92931 A14 1.91063 0.00327 0.00000 0.01892 0.01872 1.92935 A15 1.91063 -0.00328 0.00000 -0.01907 -0.01927 1.89136 A16 1.91063 0.00326 0.00000 0.01903 0.01883 1.92947 A17 1.91063 -0.00322 0.00000 -0.01870 -0.01889 1.89174 A18 1.91063 -0.00328 0.00000 -0.01906 -0.01925 1.89138 A19 1.91063 0.00326 0.00000 0.01903 0.01883 1.92946 A20 1.91063 0.00327 0.00000 0.01892 0.01872 1.92935 A21 1.91063 -0.00328 0.00000 -0.01906 -0.01926 1.89138 A22 1.91063 0.00325 0.00000 0.01889 0.01869 1.92932 A23 1.91063 -0.00322 0.00000 -0.01870 -0.01889 1.89174 A24 1.91063 -0.00328 0.00000 -0.01907 -0.01927 1.89136 A25 1.91063 0.00000 0.00000 -0.00008 -0.00008 1.91055 A26 1.91063 -0.00001 0.00000 -0.00020 -0.00020 1.91043 A27 1.91063 -0.00001 0.00000 -0.00021 -0.00021 1.91043 A28 1.91063 0.00001 0.00000 0.00021 0.00021 1.91084 A29 1.91063 0.00001 0.00000 0.00020 0.00020 1.91084 A30 1.91063 0.00000 0.00000 0.00008 0.00008 1.91071 D1 1.04526 0.00000 0.00000 0.00032 0.00032 1.04558 D2 3.13965 0.00001 0.00000 0.00040 0.00040 3.14006 D3 -1.04914 0.00000 0.00000 0.00025 0.00025 -1.04889 D4 3.13965 0.00000 0.00000 0.00035 0.00035 3.14001 D5 -1.04914 0.00001 0.00000 0.00043 0.00043 -1.04871 D6 1.04526 0.00000 0.00000 0.00028 0.00028 1.04554 D7 -1.04914 0.00001 0.00000 0.00039 0.00039 -1.04874 D8 1.04526 0.00001 0.00000 0.00047 0.00047 1.04573 D9 3.13965 0.00000 0.00000 0.00032 0.00032 3.13997 D10 1.04682 -0.00001 0.00000 -0.00008 -0.00008 1.04675 D11 -1.04757 0.00000 0.00000 0.00010 0.00010 -1.04748 D12 3.14122 -0.00002 0.00000 -0.00025 -0.00025 3.14097 D13 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D14 1.04682 0.00001 0.00000 0.00018 0.00018 1.04700 D15 -1.04757 -0.00001 0.00000 -0.00017 -0.00017 -1.04774 D16 -1.04757 0.00001 0.00000 0.00009 0.00009 -1.04748 D17 3.14122 0.00002 0.00000 0.00026 0.00026 3.14148 D18 1.04682 0.00000 0.00000 -0.00009 -0.00009 1.04674 D19 1.04694 -0.00001 0.00000 -0.00046 -0.00046 1.04649 D20 3.14134 -0.00002 0.00000 -0.00055 -0.00055 3.14079 D21 -1.04745 0.00001 0.00000 -0.00013 -0.00013 -1.04758 D22 3.14134 -0.00001 0.00000 -0.00047 -0.00047 3.14087 D23 -1.04745 -0.00002 0.00000 -0.00056 -0.00056 -1.04801 D24 1.04694 0.00001 0.00000 -0.00014 -0.00014 1.04681 D25 -1.04745 0.00000 0.00000 -0.00028 -0.00028 -1.04773 D26 1.04694 -0.00001 0.00000 -0.00038 -0.00038 1.04657 D27 3.14134 0.00002 0.00000 0.00005 0.00005 3.14139 D28 1.04700 0.00000 0.00000 0.00022 0.00022 1.04723 D29 -1.04739 0.00001 0.00000 0.00032 0.00032 -1.04707 D30 3.14140 -0.00002 0.00000 -0.00011 -0.00010 3.14129 D31 3.14140 0.00001 0.00000 0.00040 0.00040 -3.14139 D32 1.04700 0.00002 0.00000 0.00050 0.00050 1.04750 D33 -1.04739 -0.00001 0.00000 0.00007 0.00007 -1.04732 D34 -1.04739 0.00001 0.00000 0.00040 0.00040 -1.04700 D35 3.14140 0.00002 0.00000 0.00050 0.00049 -3.14129 D36 1.04700 -0.00001 0.00000 0.00007 0.00007 1.04707 Item Value Threshold Converged? Maximum Force 0.017551 0.000450 NO RMS Force 0.006970 0.000300 NO Maximum Displacement 0.094027 0.001800 NO RMS Displacement 0.039182 0.001200 NO Predicted change in Energy=-6.298677D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.457510 -0.701207 0.257805 2 1 0 -2.800861 -1.219831 1.152771 3 1 0 -2.800477 0.333288 0.259475 4 1 0 -2.800859 -1.216953 -0.638822 5 6 0 -0.446049 -2.124195 0.257762 6 1 0 -0.819535 -2.620667 -0.637742 7 1 0 0.643627 -2.103550 0.257376 8 1 0 -0.818909 -2.620490 1.153622 9 6 0 -0.445998 0.009993 -0.974190 10 1 0 -0.819696 1.033665 -0.956197 11 1 0 0.643679 0.000309 -0.956184 12 1 0 -0.818828 -0.517883 -1.851765 13 6 0 -0.445993 0.009925 1.489828 14 1 0 -0.819249 -0.517698 2.367377 15 1 0 0.643685 -0.000217 1.472082 16 1 0 -0.819262 1.033747 1.471631 17 7 0 -0.948748 -0.701403 0.257801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089874 0.000000 3 H 1.089867 1.791692 0.000000 4 H 1.089873 1.791595 1.791699 0.000000 5 C 2.463913 2.676575 3.403316 2.678074 0.000000 6 H 2.677554 3.015614 3.668103 2.428181 1.089910 7 H 3.403472 3.667041 4.219010 3.667930 1.089872 8 H 2.677900 2.426928 3.667550 3.018426 1.089907 9 C 2.463696 3.403206 2.677690 2.676423 2.464237 10 H 2.676941 3.667561 2.427319 3.015131 3.403731 11 H 3.403420 4.219158 3.667549 3.667054 2.678561 12 H 2.677531 3.667209 3.018072 2.426598 2.677557 13 C 2.463695 2.677931 2.676178 3.403201 2.464235 14 H 2.677287 2.427971 3.015410 3.667829 2.677795 15 H 3.403419 3.668012 3.666591 4.219151 2.678315 16 H 2.677181 3.017784 2.425939 3.666932 3.403728 17 N 1.508761 2.121335 2.121200 2.121329 1.508988 6 7 8 9 10 6 H 0.000000 7 H 1.791505 0.000000 8 H 1.791364 1.791506 0.000000 9 C 2.678264 2.677892 3.403834 0.000000 10 H 3.668182 3.668269 4.219501 1.089898 0.000000 11 H 3.018595 2.428776 3.668655 1.089869 1.791450 12 H 2.428077 3.016885 3.667875 1.089859 1.791464 13 C 3.403837 2.678243 2.677907 2.464019 2.677823 14 H 3.667863 3.017787 2.427949 3.403505 3.667816 15 H 3.668668 2.428892 3.017686 2.678014 3.017770 16 H 4.219502 3.668392 3.668049 2.677582 2.427828 17 N 2.121855 2.121716 2.121851 1.508855 2.121534 11 12 13 14 15 11 H 0.000000 12 H 1.791512 0.000000 13 C 2.677770 3.403503 0.000000 14 H 3.668044 4.219142 1.089862 0.000000 15 H 2.428266 3.668089 1.089869 1.791512 0.000000 16 H 3.017032 3.667768 1.089896 1.791464 1.791451 17 N 2.121788 2.121515 1.508855 2.121516 2.121788 16 17 16 H 0.000000 17 N 2.121532 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): 4.6310822 4.6304914 4.6295751 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 213.3528650799 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 5.97D-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= 0.000060 -0.000054 0.000013 Rot= 1.000000 -0.000006 0.000000 0.000012 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=43473599. 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) = -214.181110044 A.U. after 10 cycles NFock= 10 Conv=0.56D-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 0.002477330 0.000000194 -0.000000253 2 1 -0.001394804 0.000199900 -0.000329496 3 1 -0.001379374 -0.000378799 -0.000008345 4 1 -0.001394452 0.000185074 0.000337959 5 6 -0.000817686 0.002407693 -0.000005187 6 1 0.000641727 -0.001240700 0.000346264 7 1 0.000093609 -0.001398726 0.000000128 8 1 0.000641931 -0.001241294 -0.000346832 9 6 -0.000847463 -0.001216101 0.002071039 10 1 0.000632845 0.000348539 -0.001222306 11 1 0.000109442 0.000712991 -0.001252252 12 1 0.000643554 0.000906411 -0.000922218 13 6 -0.000846571 -0.001225002 -0.002066142 14 1 0.000642703 0.000906976 0.000922175 15 1 0.000109318 0.000711742 0.001253003 16 1 0.000634362 0.000348728 0.001222238 17 7 0.000053529 -0.000027625 0.000000226 ------------------------------------------------------------------- Cartesian Forces: Max 0.002477330 RMS 0.000993161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001691301 RMS 0.000891432 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= -5.56D-03 DEPred=-6.30D-03 R= 8.83D-01 TightC=F SS= 1.41D+00 RLast= 1.99D-01 DXNew= 5.0454D-01 5.9588D-01 Trust test= 8.83D-01 RLast= 1.99D-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 0.04730 Eigenvalues --- 0.04734 0.04736 0.05917 0.05917 0.05917 Eigenvalues --- 0.05918 0.05920 0.05920 0.05921 0.05922 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 0.17403 0.28519 Eigenvalues --- 0.28519 0.28519 0.30303 0.36400 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=-2.38657024D-04 EMin= 2.29999725D-03 Quartic linear search produced a step of -0.07811. Iteration 1 RMS(Cart)= 0.00801745 RMS(Int)= 0.00002875 Iteration 2 RMS(Cart)= 0.00002545 RMS(Int)= 0.00001212 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001212 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05956 0.00007 -0.00293 0.00404 0.00110 2.06067 R2 2.05955 0.00008 -0.00293 0.00404 0.00111 2.06066 R3 2.05956 0.00007 -0.00293 0.00404 0.00110 2.06066 R4 2.85115 0.00169 0.00461 -0.00065 0.00396 2.85510 R5 2.05963 0.00006 -0.00294 0.00402 0.00108 2.06071 R6 2.05956 0.00007 -0.00293 0.00402 0.00108 2.06064 R7 2.05963 0.00006 -0.00294 0.00401 0.00108 2.06070 R8 2.85157 0.00158 0.00458 -0.00098 0.00360 2.85517 R9 2.05961 0.00009 -0.00294 0.00408 0.00114 2.06075 R10 2.05955 0.00008 -0.00293 0.00406 0.00113 2.06068 R11 2.05954 0.00008 -0.00293 0.00406 0.00113 2.06066 R12 2.85132 0.00162 0.00460 -0.00088 0.00372 2.85504 R13 2.05954 0.00008 -0.00293 0.00406 0.00113 2.06067 R14 2.05955 0.00008 -0.00293 0.00406 0.00113 2.06068 R15 2.05961 0.00009 -0.00294 0.00408 0.00114 2.06075 R16 2.85132 0.00162 0.00460 -0.00087 0.00372 2.85505 A1 1.92974 -0.00148 -0.00149 -0.00651 -0.00803 1.92171 A2 1.92958 -0.00149 -0.00148 -0.00651 -0.00802 1.92156 A3 1.89123 0.00156 0.00152 0.00689 0.00838 1.89961 A4 1.92975 -0.00148 -0.00149 -0.00651 -0.00802 1.92173 A5 1.89105 0.00152 0.00153 0.00663 0.00814 1.89919 A6 1.89122 0.00156 0.00152 0.00688 0.00838 1.89960 A7 1.92938 -0.00146 -0.00146 -0.00642 -0.00791 1.92148 A8 1.92911 -0.00148 -0.00144 -0.00657 -0.00804 1.92107 A9 1.89163 0.00155 0.00148 0.00687 0.00833 1.89996 A10 1.92939 -0.00146 -0.00146 -0.00642 -0.00791 1.92148 A11 1.89148 0.00149 0.00150 0.00650 0.00797 1.89946 A12 1.89163 0.00155 0.00148 0.00688 0.00834 1.89997 A13 1.92931 -0.00147 -0.00146 -0.00651 -0.00799 1.92133 A14 1.92935 -0.00147 -0.00146 -0.00647 -0.00795 1.92140 A15 1.89136 0.00151 0.00150 0.00662 0.00810 1.89947 A16 1.92947 -0.00149 -0.00147 -0.00656 -0.00805 1.92141 A17 1.89174 0.00155 0.00148 0.00689 0.00834 1.90008 A18 1.89138 0.00155 0.00150 0.00687 0.00835 1.89973 A19 1.92946 -0.00149 -0.00147 -0.00656 -0.00806 1.92140 A20 1.92935 -0.00147 -0.00146 -0.00647 -0.00795 1.92140 A21 1.89138 0.00155 0.00150 0.00687 0.00835 1.89973 A22 1.92932 -0.00147 -0.00146 -0.00651 -0.00799 1.92133 A23 1.89174 0.00155 0.00148 0.00689 0.00834 1.90008 A24 1.89136 0.00151 0.00150 0.00663 0.00811 1.89948 A25 1.91055 0.00003 0.00001 0.00032 0.00032 1.91088 A26 1.91043 -0.00001 0.00002 -0.00007 -0.00006 1.91037 A27 1.91043 -0.00001 0.00002 -0.00007 -0.00005 1.91038 A28 1.91084 -0.00001 -0.00002 -0.00009 -0.00011 1.91073 A29 1.91084 -0.00001 -0.00002 -0.00009 -0.00011 1.91073 A30 1.91071 0.00002 -0.00001 0.00000 0.00000 1.91071 D1 1.04558 0.00001 -0.00003 0.00210 0.00207 1.04765 D2 3.14006 0.00000 -0.00003 0.00213 0.00210 -3.14103 D3 -1.04889 0.00001 -0.00002 0.00205 0.00203 -1.04686 D4 3.14001 0.00001 -0.00003 0.00205 0.00202 -3.14116 D5 -1.04871 0.00000 -0.00003 0.00208 0.00205 -1.04666 D6 1.04554 0.00001 -0.00002 0.00200 0.00198 1.04752 D7 -1.04874 0.00000 -0.00003 0.00200 0.00197 -1.04678 D8 1.04573 0.00000 -0.00004 0.00204 0.00200 1.04773 D9 3.13997 0.00001 -0.00002 0.00195 0.00193 -3.14128 D10 1.04675 0.00000 0.00001 0.00001 0.00002 1.04676 D11 -1.04748 0.00000 -0.00001 -0.00004 -0.00005 -1.04752 D12 3.14097 0.00000 0.00002 0.00007 0.00009 3.14106 D13 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D14 1.04700 0.00000 -0.00001 -0.00005 -0.00006 1.04693 D15 -1.04774 0.00000 0.00001 0.00006 0.00007 -1.04767 D16 -1.04748 0.00000 -0.00001 -0.00001 -0.00002 -1.04750 D17 3.14148 0.00000 -0.00002 -0.00006 -0.00008 3.14140 D18 1.04674 0.00000 0.00001 0.00005 0.00006 1.04679 D19 1.04649 -0.00001 0.00004 0.00089 0.00093 1.04742 D20 3.14079 0.00002 0.00004 0.00118 0.00122 -3.14117 D21 -1.04758 0.00000 0.00001 0.00102 0.00103 -1.04655 D22 3.14087 -0.00001 0.00004 0.00085 0.00089 -3.14142 D23 -1.04801 0.00002 0.00004 0.00114 0.00119 -1.04683 D24 1.04681 0.00000 0.00001 0.00098 0.00099 1.04779 D25 -1.04773 -0.00001 0.00002 0.00090 0.00092 -1.04681 D26 1.04657 0.00002 0.00003 0.00119 0.00122 1.04778 D27 3.14139 0.00000 0.00000 0.00102 0.00102 -3.14078 D28 1.04723 0.00001 -0.00002 -0.00126 -0.00128 1.04595 D29 -1.04707 -0.00002 -0.00003 -0.00155 -0.00158 -1.04865 D30 3.14129 0.00000 0.00001 -0.00139 -0.00138 3.13991 D31 -3.14139 0.00001 -0.00003 -0.00122 -0.00125 3.14054 D32 1.04750 -0.00002 -0.00004 -0.00152 -0.00156 1.04594 D33 -1.04732 0.00000 -0.00001 -0.00135 -0.00136 -1.04868 D34 -1.04700 0.00001 -0.00003 -0.00126 -0.00129 -1.04829 D35 -3.14129 -0.00002 -0.00004 -0.00155 -0.00159 3.14030 D36 1.04707 0.00000 -0.00001 -0.00139 -0.00139 1.04568 Item Value Threshold Converged? Maximum Force 0.001691 0.000450 NO RMS Force 0.000891 0.000300 NO Maximum Displacement 0.020776 0.001800 NO RMS Displacement 0.008023 0.001200 NO Predicted change in Energy=-1.603970D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.459650 -0.701320 0.257822 2 1 0 -2.811841 -1.217052 1.151735 3 1 0 -2.811203 0.330912 0.257576 4 1 0 -2.811854 -1.217498 -0.635827 5 6 0 -0.445013 -2.125958 0.257527 6 1 0 -0.814294 -2.630290 -0.636021 7 1 0 0.645364 -2.113655 0.257129 8 1 0 -0.813645 -2.630414 1.151268 9 6 0 -0.445476 0.011042 -0.975688 10 1 0 -0.814499 1.037151 -0.964634 11 1 0 0.644932 0.005126 -0.966078 12 1 0 -0.815085 -0.510401 -1.859193 13 6 0 -0.445434 0.010578 1.491546 14 1 0 -0.815748 -0.510683 2.374865 15 1 0 0.644973 0.003876 1.482350 16 1 0 -0.813716 1.036950 1.480449 17 7 0 -0.948794 -0.701531 0.257803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090458 0.000000 3 H 1.090455 1.787655 0.000000 4 H 1.090456 1.787561 1.787663 0.000000 5 C 2.467460 2.688419 3.411021 2.687995 0.000000 6 H 2.688323 3.030430 3.681695 2.446677 1.090480 7 H 3.411129 3.681913 4.233646 3.681415 1.090446 8 H 2.688677 2.447525 3.682169 3.030326 1.090477 9 C 2.466963 3.410840 2.686991 2.687854 2.467305 10 H 2.687602 3.681009 2.445280 3.030013 3.411079 11 H 3.411074 4.234162 3.680806 3.681472 2.688253 12 H 2.687526 3.681314 3.028697 2.446159 2.688398 13 C 2.466970 2.687458 2.687407 3.410839 2.467304 14 H 2.687123 2.445280 3.028702 3.680800 2.688807 15 H 3.411078 3.680969 3.681327 4.234155 2.687834 16 H 2.688029 3.030030 2.446193 3.681536 3.411080 17 N 1.510856 2.129747 2.129438 2.129739 1.510890 6 7 8 9 10 6 H 0.000000 7 H 1.787520 0.000000 8 H 1.787289 1.787521 0.000000 9 C 2.688501 2.687770 3.411273 0.000000 10 H 3.682134 3.681234 4.234156 1.090504 0.000000 11 H 3.030461 2.446522 3.681938 1.090466 1.787461 12 H 2.447465 3.030207 3.682028 1.090456 1.787499 13 C 3.411273 2.688120 2.688161 2.467234 2.687542 14 H 3.682142 3.031365 2.447540 3.411086 3.680768 15 H 3.681817 2.446447 3.029301 2.689066 3.030750 16 H 4.234158 3.681268 3.682108 2.687135 2.445083 17 N 2.130052 2.129656 2.130055 1.510824 2.129649 11 12 13 14 15 11 H 0.000000 12 H 1.787476 0.000000 13 C 2.688650 3.411086 0.000000 14 H 3.682601 4.234058 1.090459 0.000000 15 H 2.448428 3.682683 1.090466 1.787473 0.000000 16 H 3.029490 3.680693 1.090501 1.787499 1.787461 17 N 2.130072 2.129807 1.510825 2.129807 2.130072 16 17 16 H 0.000000 17 N 2.129654 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): 4.6109545 4.6104296 4.6097082 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 212.9435515900 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= 6.03D-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= -0.000097 0.000065 0.000081 Rot= 1.000000 -0.000034 -0.000003 -0.000029 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=43473599. 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) = -214.181267498 A.U. after 10 cycles NFock= 10 Conv=0.19D-08 -V/T= 2.0103 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 0.000662921 0.000013570 0.000001478 2 1 0.000030530 0.000098996 -0.000193018 3 1 0.000020668 -0.000220589 0.000002524 4 1 0.000028756 0.000105364 0.000188738 5 6 -0.000225112 0.000651810 0.000000494 6 1 0.000097652 0.000051167 0.000191316 7 1 -0.000211379 -0.000062147 0.000001974 8 1 0.000093926 0.000049350 -0.000189950 9 6 -0.000238097 -0.000312837 0.000551955 10 1 0.000096031 -0.000191495 -0.000052193 11 1 -0.000213924 0.000031355 -0.000047820 12 1 0.000098363 0.000136155 0.000142891 13 6 -0.000238121 -0.000312151 -0.000552082 14 1 0.000101696 0.000135409 -0.000145036 15 1 -0.000214090 0.000035020 0.000045475 16 1 0.000091849 -0.000190082 0.000053069 17 7 0.000018332 -0.000018897 0.000000185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000662921 RMS 0.000217643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000742875 RMS 0.000184070 Search for a local minimum. Step number 3 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.57D-04 DEPred=-1.60D-04 R= 9.82D-01 TightC=F SS= 1.41D+00 RLast= 4.15D-02 DXNew= 8.4853D-01 1.2449D-01 Trust test= 9.82D-01 RLast= 4.15D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.04732 Eigenvalues --- 0.04733 0.04737 0.05829 0.05829 0.05829 Eigenvalues --- 0.05831 0.05832 0.05832 0.05833 0.05835 Eigenvalues --- 0.14383 0.14386 0.15098 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.28518 Eigenvalues --- 0.28519 0.28519 0.34475 0.37208 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37234 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-5.02066371D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98991 0.01009 Iteration 1 RMS(Cart)= 0.00101764 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06067 -0.00022 -0.00001 -0.00050 -0.00051 2.06015 R2 2.06066 -0.00021 -0.00001 -0.00049 -0.00050 2.06016 R3 2.06066 -0.00021 -0.00001 -0.00050 -0.00051 2.06015 R4 2.85510 -0.00074 -0.00004 -0.00244 -0.00248 2.85263 R5 2.06071 -0.00021 -0.00001 -0.00049 -0.00050 2.06020 R6 2.06064 -0.00021 -0.00001 -0.00050 -0.00051 2.06014 R7 2.06070 -0.00021 -0.00001 -0.00048 -0.00050 2.06021 R8 2.85517 -0.00073 -0.00004 -0.00242 -0.00246 2.85271 R9 2.06075 -0.00021 -0.00001 -0.00049 -0.00051 2.06025 R10 2.06068 -0.00021 -0.00001 -0.00049 -0.00050 2.06018 R11 2.06066 -0.00021 -0.00001 -0.00050 -0.00051 2.06016 R12 2.85504 -0.00073 -0.00004 -0.00241 -0.00244 2.85260 R13 2.06067 -0.00022 -0.00001 -0.00050 -0.00051 2.06015 R14 2.06068 -0.00021 -0.00001 -0.00049 -0.00051 2.06018 R15 2.06075 -0.00021 -0.00001 -0.00049 -0.00050 2.06025 R16 2.85505 -0.00073 -0.00004 -0.00241 -0.00245 2.85260 A1 1.92171 -0.00005 0.00008 -0.00063 -0.00055 1.92117 A2 1.92156 -0.00005 0.00008 -0.00070 -0.00061 1.92095 A3 1.89961 0.00004 -0.00008 0.00063 0.00055 1.90016 A4 1.92173 -0.00005 0.00008 -0.00064 -0.00056 1.92117 A5 1.89919 0.00006 -0.00008 0.00074 0.00065 1.89984 A6 1.89960 0.00004 -0.00008 0.00064 0.00056 1.90016 A7 1.92148 -0.00006 0.00008 -0.00070 -0.00062 1.92086 A8 1.92107 -0.00006 0.00008 -0.00078 -0.00070 1.92037 A9 1.89996 0.00006 -0.00008 0.00071 0.00063 1.90059 A10 1.92148 -0.00006 0.00008 -0.00071 -0.00063 1.92086 A11 1.89946 0.00007 -0.00008 0.00082 0.00074 1.90020 A12 1.89997 0.00005 -0.00008 0.00070 0.00062 1.90059 A13 1.92133 -0.00006 0.00008 -0.00071 -0.00063 1.92069 A14 1.92140 -0.00006 0.00008 -0.00071 -0.00062 1.92077 A15 1.89947 0.00006 -0.00008 0.00076 0.00068 1.90015 A16 1.92141 -0.00005 0.00008 -0.00072 -0.00064 1.92078 A17 1.90008 0.00006 -0.00008 0.00072 0.00064 1.90072 A18 1.89973 0.00005 -0.00008 0.00071 0.00062 1.90035 A19 1.92140 -0.00005 0.00008 -0.00071 -0.00063 1.92078 A20 1.92140 -0.00006 0.00008 -0.00070 -0.00062 1.92078 A21 1.89973 0.00005 -0.00008 0.00071 0.00063 1.90035 A22 1.92133 -0.00006 0.00008 -0.00072 -0.00063 1.92070 A23 1.90008 0.00006 -0.00008 0.00072 0.00064 1.90072 A24 1.89948 0.00006 -0.00008 0.00075 0.00067 1.90014 A25 1.91088 -0.00001 0.00000 -0.00007 -0.00007 1.91081 A26 1.91037 0.00000 0.00000 -0.00006 -0.00006 1.91031 A27 1.91038 0.00000 0.00000 -0.00007 -0.00007 1.91031 A28 1.91073 0.00001 0.00000 0.00008 0.00008 1.91081 A29 1.91073 0.00001 0.00000 0.00008 0.00008 1.91081 A30 1.91071 0.00000 0.00000 0.00003 0.00003 1.91074 D1 1.04765 -0.00001 -0.00002 -0.00090 -0.00092 1.04673 D2 -3.14103 0.00000 -0.00002 -0.00087 -0.00089 3.14126 D3 -1.04686 -0.00001 -0.00002 -0.00091 -0.00093 -1.04779 D4 -3.14116 0.00000 -0.00002 -0.00085 -0.00087 3.14115 D5 -1.04666 0.00000 -0.00002 -0.00083 -0.00085 -1.04750 D6 1.04752 0.00000 -0.00002 -0.00086 -0.00088 1.04663 D7 -1.04678 0.00000 -0.00002 -0.00081 -0.00083 -1.04761 D8 1.04773 0.00000 -0.00002 -0.00078 -0.00080 1.04692 D9 -3.14128 0.00000 -0.00002 -0.00082 -0.00084 3.14106 D10 1.04676 0.00000 0.00000 0.00038 0.00038 1.04714 D11 -1.04752 0.00000 0.00000 0.00044 0.00044 -1.04708 D12 3.14106 -0.00001 0.00000 0.00030 0.00030 3.14136 D13 3.14122 0.00000 0.00000 0.00044 0.00044 -3.14153 D14 1.04693 0.00000 0.00000 0.00050 0.00050 1.04744 D15 -1.04767 0.00000 0.00000 0.00036 0.00036 -1.04731 D16 -1.04750 0.00000 0.00000 0.00049 0.00049 -1.04701 D17 3.14140 0.00001 0.00000 0.00055 0.00055 -3.14123 D18 1.04679 0.00000 0.00000 0.00041 0.00041 1.04720 D19 1.04742 0.00000 -0.00001 -0.00030 -0.00031 1.04710 D20 -3.14117 -0.00001 -0.00001 -0.00037 -0.00038 -3.14156 D21 -1.04655 0.00000 -0.00001 -0.00020 -0.00021 -1.04677 D22 -3.14142 0.00000 -0.00001 -0.00029 -0.00030 3.14146 D23 -1.04683 0.00000 -0.00001 -0.00036 -0.00037 -1.04720 D24 1.04779 0.00000 -0.00001 -0.00019 -0.00020 1.04759 D25 -1.04681 0.00000 -0.00001 -0.00032 -0.00033 -1.04714 D26 1.04778 -0.00001 -0.00001 -0.00038 -0.00040 1.04739 D27 -3.14078 0.00000 -0.00001 -0.00022 -0.00023 -3.14101 D28 1.04595 0.00000 0.00001 0.00127 0.00129 1.04723 D29 -1.04865 0.00001 0.00002 0.00135 0.00136 -1.04729 D30 3.13991 0.00000 0.00001 0.00118 0.00119 3.14111 D31 3.14054 0.00000 0.00001 0.00126 0.00127 -3.14137 D32 1.04594 0.00001 0.00002 0.00133 0.00135 1.04729 D33 -1.04868 0.00000 0.00001 0.00117 0.00118 -1.04750 D34 -1.04829 0.00000 0.00001 0.00126 0.00128 -1.04701 D35 3.14030 0.00001 0.00002 0.00134 0.00135 -3.14153 D36 1.04568 0.00000 0.00001 0.00117 0.00118 1.04686 Item Value Threshold Converged? Maximum Force 0.000743 0.000450 NO RMS Force 0.000184 0.000300 YES Maximum Displacement 0.002606 0.001800 NO RMS Displacement 0.001018 0.001200 YES Predicted change in Energy=-4.706505D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.458271 -0.701174 0.257818 2 1 0 -2.810987 -1.217377 1.150921 3 1 0 -2.810314 0.330608 0.258364 4 1 0 -2.811013 -1.216444 -0.635813 5 6 0 -0.445612 -2.124813 0.257671 6 1 0 -0.814244 -2.629515 -0.635610 7 1 0 0.644506 -2.113498 0.257725 8 1 0 -0.814332 -2.629707 1.150809 9 6 0 -0.445855 0.010306 -0.974717 10 1 0 -0.814638 1.036225 -0.964530 11 1 0 0.644292 0.004935 -0.965611 12 1 0 -0.814860 -0.510799 -1.858343 13 6 0 -0.445827 0.010082 1.490433 14 1 0 -0.814731 -0.511241 2.373971 15 1 0 0.644320 0.004797 1.481250 16 1 0 -0.814691 1.035976 1.480488 17 7 0 -0.948727 -0.701528 0.257800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090186 0.000000 3 H 1.090188 1.786873 0.000000 4 H 1.090186 1.786734 1.786875 0.000000 5 C 2.465267 2.686324 3.408945 2.686740 0.000000 6 H 2.686920 3.028665 3.680464 2.446193 1.090213 7 H 3.409089 3.679846 4.231954 3.680181 1.090177 8 H 2.686858 2.445671 3.680199 3.029202 1.090214 9 C 2.464785 3.408723 2.685842 2.685841 2.465261 10 H 2.685931 3.679575 2.444604 3.027885 3.409123 11 H 3.408998 4.232341 3.679467 3.679629 2.687031 12 H 2.686109 3.679598 3.028242 2.444819 2.686801 13 C 2.464783 2.686244 2.685429 3.408723 2.465254 14 H 2.686150 2.445306 3.027681 3.679844 2.686743 15 H 3.408995 3.679942 3.679143 4.232341 2.687068 16 H 2.685883 3.028434 2.444103 3.679324 3.409118 17 N 1.509544 2.128798 2.128570 2.128801 1.509591 6 7 8 9 10 6 H 0.000000 7 H 1.786693 0.000000 8 H 1.786419 1.786695 0.000000 9 C 2.686886 2.686698 3.409296 0.000000 10 H 3.680468 3.680186 4.232460 1.090236 0.000000 11 H 3.029283 2.446285 3.680782 1.090199 1.786627 12 H 2.446228 3.029214 3.680321 1.090188 1.786669 13 C 3.409291 2.686631 2.686936 2.465150 2.686231 14 H 3.680307 3.029042 2.446226 3.409075 3.679707 15 H 3.680775 2.446259 3.029433 2.687058 3.028901 16 H 4.232457 3.680162 3.680478 2.686274 2.445018 17 N 2.129179 2.128861 2.129178 1.509531 2.128816 11 12 13 14 15 11 H 0.000000 12 H 1.786639 0.000000 13 C 2.687106 3.409076 0.000000 14 H 3.680760 4.232314 1.090187 0.000000 15 H 2.446860 3.680750 1.090199 1.786638 0.000000 16 H 3.029039 3.679715 1.090237 1.786671 1.786629 17 N 2.129209 2.128933 1.509530 2.128930 2.129207 16 17 16 H 0.000000 17 N 2.128814 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): 4.6175784 4.6170467 4.6161203 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 213.0788763775 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= 0.000072 -0.000076 -0.000053 Rot= 1.000000 0.000021 0.000001 0.000019 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=43473599. 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) = -214.181272626 A.U. after 6 cycles NFock= 6 Conv=0.74D-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 0.000054906 -0.000002586 -0.000000153 2 1 -0.000000340 0.000008142 -0.000016631 3 1 -0.000000522 -0.000025427 -0.000002340 4 1 0.000000345 0.000003736 0.000019154 5 6 -0.000020425 0.000072460 -0.000001152 6 1 0.000010811 0.000003186 0.000015949 7 1 -0.000014869 -0.000005283 -0.000000626 8 1 0.000012438 0.000004004 -0.000016678 9 6 -0.000021359 -0.000030195 0.000055606 10 1 0.000006886 -0.000016277 -0.000003900 11 1 -0.000019589 0.000005244 -0.000005788 12 1 0.000008295 0.000013594 0.000012639 13 6 -0.000021282 -0.000030966 -0.000054905 14 1 0.000007106 0.000013619 -0.000011336 15 1 -0.000019693 0.000004414 0.000006569 16 1 0.000008332 -0.000017198 0.000003887 17 7 0.000008960 -0.000000468 -0.000000294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072460 RMS 0.000021001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000074130 RMS 0.000016847 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= -5.13D-06 DEPred=-4.71D-06 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 7.79D-03 DXNew= 8.4853D-01 2.3384D-02 Trust test= 1.09D+00 RLast= 7.79D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00232 0.04732 Eigenvalues --- 0.04733 0.04738 0.05822 0.05822 0.05823 Eigenvalues --- 0.05824 0.05825 0.05825 0.05827 0.05828 Eigenvalues --- 0.14373 0.14386 0.14577 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.28510 Eigenvalues --- 0.28519 0.28519 0.33026 0.36916 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37234 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-4.57526403D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.09781 -0.09658 -0.00122 Iteration 1 RMS(Cart)= 0.00036291 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06015 -0.00002 -0.00005 0.00000 -0.00005 2.06010 R2 2.06016 -0.00002 -0.00005 -0.00001 -0.00006 2.06010 R3 2.06015 -0.00002 -0.00005 0.00000 -0.00005 2.06010 R4 2.85263 -0.00005 -0.00024 0.00003 -0.00021 2.85242 R5 2.06020 -0.00002 -0.00005 0.00000 -0.00004 2.06016 R6 2.06014 -0.00002 -0.00005 0.00000 -0.00005 2.06009 R7 2.06021 -0.00002 -0.00005 0.00000 -0.00005 2.06016 R8 2.85271 -0.00007 -0.00024 -0.00005 -0.00029 2.85243 R9 2.06025 -0.00002 -0.00005 0.00000 -0.00005 2.06020 R10 2.06018 -0.00002 -0.00005 0.00000 -0.00005 2.06013 R11 2.06016 -0.00002 -0.00005 0.00000 -0.00005 2.06010 R12 2.85260 -0.00007 -0.00023 -0.00003 -0.00027 2.85233 R13 2.06015 -0.00002 -0.00005 0.00000 -0.00005 2.06011 R14 2.06018 -0.00002 -0.00005 0.00000 -0.00005 2.06013 R15 2.06025 -0.00002 -0.00005 -0.00001 -0.00005 2.06020 R16 2.85260 -0.00007 -0.00023 -0.00003 -0.00026 2.85233 A1 1.92117 -0.00001 -0.00006 -0.00001 -0.00007 1.92109 A2 1.92095 -0.00001 -0.00007 -0.00002 -0.00009 1.92085 A3 1.90016 0.00001 0.00006 0.00002 0.00009 1.90024 A4 1.92117 -0.00001 -0.00006 -0.00001 -0.00007 1.92110 A5 1.89984 0.00001 0.00007 0.00000 0.00008 1.89992 A6 1.90016 0.00001 0.00007 0.00001 0.00008 1.90024 A7 1.92086 -0.00001 -0.00007 0.00000 -0.00007 1.92078 A8 1.92037 -0.00001 -0.00008 0.00000 -0.00008 1.92029 A9 1.90059 0.00001 0.00007 -0.00001 0.00007 1.90066 A10 1.92086 -0.00001 -0.00007 0.00000 -0.00007 1.92079 A11 1.90020 0.00001 0.00008 0.00001 0.00009 1.90029 A12 1.90059 0.00001 0.00007 0.00000 0.00007 1.90066 A13 1.92069 -0.00001 -0.00007 0.00000 -0.00007 1.92062 A14 1.92077 -0.00001 -0.00007 0.00000 -0.00007 1.92071 A15 1.90015 0.00000 0.00008 -0.00002 0.00006 1.90021 A16 1.92078 -0.00001 -0.00007 0.00000 -0.00007 1.92071 A17 1.90072 0.00001 0.00007 0.00001 0.00008 1.90080 A18 1.90035 0.00001 0.00007 0.00000 0.00007 1.90043 A19 1.92078 -0.00001 -0.00007 0.00000 -0.00007 1.92070 A20 1.92078 -0.00001 -0.00007 0.00000 -0.00007 1.92071 A21 1.90035 0.00001 0.00007 0.00000 0.00007 1.90042 A22 1.92070 -0.00001 -0.00007 0.00000 -0.00007 1.92062 A23 1.90072 0.00001 0.00007 0.00001 0.00008 1.90080 A24 1.90014 0.00001 0.00008 -0.00001 0.00007 1.90021 A25 1.91081 0.00000 -0.00001 -0.00001 -0.00002 1.91079 A26 1.91031 0.00000 -0.00001 0.00003 0.00002 1.91033 A27 1.91031 0.00000 -0.00001 0.00003 0.00003 1.91034 A28 1.91081 0.00000 0.00001 -0.00002 -0.00001 1.91080 A29 1.91081 0.00000 0.00001 -0.00001 0.00000 1.91080 A30 1.91074 0.00000 0.00000 -0.00002 -0.00001 1.91073 D1 1.04673 0.00000 -0.00009 0.00085 0.00076 1.04750 D2 3.14126 0.00000 -0.00008 0.00083 0.00075 -3.14117 D3 -1.04779 0.00000 -0.00009 0.00085 0.00076 -1.04702 D4 3.14115 0.00000 -0.00008 0.00085 0.00077 -3.14126 D5 -1.04750 0.00000 -0.00008 0.00084 0.00076 -1.04674 D6 1.04663 0.00000 -0.00008 0.00086 0.00077 1.04741 D7 -1.04761 0.00000 -0.00008 0.00086 0.00078 -1.04683 D8 1.04692 0.00000 -0.00008 0.00084 0.00076 1.04769 D9 3.14106 0.00000 -0.00008 0.00086 0.00078 -3.14135 D10 1.04714 0.00000 0.00004 -0.00023 -0.00019 1.04695 D11 -1.04708 0.00000 0.00004 -0.00025 -0.00020 -1.04728 D12 3.14136 0.00000 0.00003 -0.00021 -0.00018 3.14118 D13 -3.14153 0.00000 0.00004 -0.00023 -0.00019 3.14147 D14 1.04744 0.00000 0.00005 -0.00025 -0.00020 1.04724 D15 -1.04731 0.00000 0.00004 -0.00021 -0.00017 -1.04748 D16 -1.04701 0.00000 0.00005 -0.00023 -0.00018 -1.04720 D17 -3.14123 0.00000 0.00005 -0.00024 -0.00019 -3.14143 D18 1.04720 0.00000 0.00004 -0.00020 -0.00016 1.04704 D19 1.04710 0.00000 -0.00003 0.00029 0.00026 1.04737 D20 -3.14156 0.00000 -0.00004 0.00029 0.00025 -3.14131 D21 -1.04677 0.00000 -0.00002 0.00025 0.00023 -1.04654 D22 3.14146 0.00000 -0.00003 0.00029 0.00026 -3.14146 D23 -1.04720 0.00000 -0.00003 0.00028 0.00024 -1.04695 D24 1.04759 0.00000 -0.00002 0.00024 0.00022 1.04782 D25 -1.04714 0.00000 -0.00003 0.00030 0.00027 -1.04687 D26 1.04739 0.00000 -0.00004 0.00029 0.00025 1.04764 D27 -3.14101 0.00000 -0.00002 0.00025 0.00023 -3.14078 D28 1.04723 0.00000 0.00012 -0.00069 -0.00057 1.04666 D29 -1.04729 0.00000 0.00013 -0.00069 -0.00056 -1.04785 D30 3.14111 0.00000 0.00012 -0.00065 -0.00054 3.14057 D31 -3.14137 0.00000 0.00012 -0.00069 -0.00057 3.14125 D32 1.04729 0.00000 0.00013 -0.00069 -0.00056 1.04674 D33 -1.04750 0.00000 0.00011 -0.00065 -0.00053 -1.04803 D34 -1.04701 0.00000 0.00012 -0.00069 -0.00057 -1.04758 D35 -3.14153 0.00000 0.00013 -0.00069 -0.00056 3.14109 D36 1.04686 0.00000 0.00011 -0.00065 -0.00053 1.04633 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001369 0.001800 YES RMS Displacement 0.000363 0.001200 YES Predicted change in Energy=-5.564733D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0902 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0902 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0902 -DE/DX = 0.0 ! ! R4 R(1,17) 1.5095 -DE/DX = -0.0001 ! ! R5 R(5,6) 1.0902 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0902 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0902 -DE/DX = 0.0 ! ! R8 R(5,17) 1.5096 -DE/DX = -0.0001 ! ! R9 R(9,10) 1.0902 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0902 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0902 -DE/DX = 0.0 ! ! R12 R(9,17) 1.5095 -DE/DX = -0.0001 ! ! R13 R(13,14) 1.0902 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0902 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0902 -DE/DX = 0.0 ! ! R16 R(13,17) 1.5095 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 110.0748 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.0621 -DE/DX = 0.0 ! ! A3 A(2,1,17) 108.8709 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.0749 -DE/DX = 0.0 ! ! A5 A(3,1,17) 108.853 -DE/DX = 0.0 ! ! A6 A(4,1,17) 108.8711 -DE/DX = 0.0 ! ! A7 A(6,5,7) 110.057 -DE/DX = 0.0 ! ! A8 A(6,5,8) 110.029 -DE/DX = 0.0 ! ! A9 A(6,5,17) 108.896 -DE/DX = 0.0 ! ! A10 A(7,5,8) 110.0571 -DE/DX = 0.0 ! ! A11 A(7,5,17) 108.8732 -DE/DX = 0.0 ! ! A12 A(8,5,17) 108.8959 -DE/DX = 0.0 ! ! A13 A(10,9,11) 110.0476 -DE/DX = 0.0 ! ! A14 A(10,9,12) 110.0522 -DE/DX = 0.0 ! ! A15 A(10,9,17) 108.8703 -DE/DX = 0.0 ! ! A16 A(11,9,12) 110.0523 -DE/DX = 0.0 ! ! A17 A(11,9,17) 108.9033 -DE/DX = 0.0 ! ! A18 A(12,9,17) 108.8823 -DE/DX = 0.0 ! ! A19 A(14,13,15) 110.0523 -DE/DX = 0.0 ! ! A20 A(14,13,16) 110.0524 -DE/DX = 0.0 ! ! A21 A(14,13,17) 108.8822 -DE/DX = 0.0 ! ! A22 A(15,13,16) 110.0477 -DE/DX = 0.0 ! ! A23 A(15,13,17) 108.9032 -DE/DX = 0.0 ! ! A24 A(16,13,17) 108.8702 -DE/DX = 0.0 ! ! A25 A(1,17,5) 109.4813 -DE/DX = 0.0 ! ! A26 A(1,17,9) 109.4528 -DE/DX = 0.0 ! ! A27 A(1,17,13) 109.4527 -DE/DX = 0.0 ! ! A28 A(5,17,9) 109.4816 -DE/DX = 0.0 ! ! A29 A(5,17,13) 109.4812 -DE/DX = 0.0 ! ! A30 A(9,17,13) 109.4776 -DE/DX = 0.0 ! ! D1 D(2,1,17,5) 59.9734 -DE/DX = 0.0 ! ! D2 D(2,1,17,9) -180.0189 -DE/DX = 0.0 ! ! D3 D(2,1,17,13) -60.0337 -DE/DX = 0.0 ! ! D4 D(3,1,17,5) -180.0251 -DE/DX = 0.0 ! ! D5 D(3,1,17,9) -60.0175 -DE/DX = 0.0 ! ! D6 D(3,1,17,13) 59.9677 -DE/DX = 0.0 ! ! D7 D(4,1,17,5) -60.0234 -DE/DX = 0.0 ! ! D8 D(4,1,17,9) 59.9843 -DE/DX = 0.0 ! ! D9 D(4,1,17,13) -180.0305 -DE/DX = 0.0 ! ! D10 D(6,5,17,1) 59.9969 -DE/DX = 0.0 ! ! D11 D(6,5,17,9) -59.9931 -DE/DX = 0.0 ! ! D12 D(6,5,17,13) 179.9866 -DE/DX = 0.0 ! ! D13 D(7,5,17,1) 180.0037 -DE/DX = 0.0 ! ! D14 D(7,5,17,9) 60.0137 -DE/DX = 0.0 ! ! D15 D(7,5,17,13) -60.0066 -DE/DX = 0.0 ! ! D16 D(8,5,17,1) -59.9895 -DE/DX = 0.0 ! ! D17 D(8,5,17,9) -179.9795 -DE/DX = 0.0 ! ! D18 D(8,5,17,13) 60.0002 -DE/DX = 0.0 ! ! D19 D(10,9,17,1) 59.9947 -DE/DX = 0.0 ! ! D20 D(10,9,17,5) -179.9979 -DE/DX = 0.0 ! ! D21 D(10,9,17,13) -59.9753 -DE/DX = 0.0 ! ! D22 D(11,9,17,1) -180.0073 -DE/DX = 0.0 ! ! D23 D(11,9,17,5) -59.9999 -DE/DX = 0.0 ! ! D24 D(11,9,17,13) 60.0227 -DE/DX = 0.0 ! ! D25 D(12,9,17,1) -59.9965 -DE/DX = 0.0 ! ! D26 D(12,9,17,5) 60.011 -DE/DX = 0.0 ! ! D27 D(12,9,17,13) -179.9665 -DE/DX = 0.0 ! ! D28 D(14,13,17,1) 60.002 -DE/DX = 0.0 ! ! D29 D(14,13,17,5) -60.0052 -DE/DX = 0.0 ! ! D30 D(14,13,17,9) 179.9721 -DE/DX = 0.0 ! ! D31 D(15,13,17,1) 180.0127 -DE/DX = 0.0 ! ! D32 D(15,13,17,5) 60.0055 -DE/DX = 0.0 ! ! D33 D(15,13,17,9) -60.0172 -DE/DX = 0.0 ! ! D34 D(16,13,17,1) -59.9892 -DE/DX = 0.0 ! ! D35 D(16,13,17,5) 180.0036 -DE/DX = 0.0 ! ! D36 D(16,13,17,9) 59.9808 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.458271 -0.701174 0.257818 2 1 0 -2.810987 -1.217377 1.150921 3 1 0 -2.810314 0.330608 0.258364 4 1 0 -2.811013 -1.216444 -0.635813 5 6 0 -0.445612 -2.124813 0.257671 6 1 0 -0.814244 -2.629515 -0.635610 7 1 0 0.644506 -2.113498 0.257725 8 1 0 -0.814332 -2.629707 1.150809 9 6 0 -0.445855 0.010306 -0.974717 10 1 0 -0.814638 1.036225 -0.964530 11 1 0 0.644292 0.004935 -0.965611 12 1 0 -0.814860 -0.510799 -1.858343 13 6 0 -0.445827 0.010082 1.490433 14 1 0 -0.814731 -0.511241 2.373971 15 1 0 0.644320 0.004797 1.481250 16 1 0 -0.814691 1.035976 1.480488 17 7 0 -0.948727 -0.701528 0.257800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090186 0.000000 3 H 1.090188 1.786873 0.000000 4 H 1.090186 1.786734 1.786875 0.000000 5 C 2.465267 2.686324 3.408945 2.686740 0.000000 6 H 2.686920 3.028665 3.680464 2.446193 1.090213 7 H 3.409089 3.679846 4.231954 3.680181 1.090177 8 H 2.686858 2.445671 3.680199 3.029202 1.090214 9 C 2.464785 3.408723 2.685842 2.685841 2.465261 10 H 2.685931 3.679575 2.444604 3.027885 3.409123 11 H 3.408998 4.232341 3.679467 3.679629 2.687031 12 H 2.686109 3.679598 3.028242 2.444819 2.686801 13 C 2.464783 2.686244 2.685429 3.408723 2.465254 14 H 2.686150 2.445306 3.027681 3.679844 2.686743 15 H 3.408995 3.679942 3.679143 4.232341 2.687068 16 H 2.685883 3.028434 2.444103 3.679324 3.409118 17 N 1.509544 2.128798 2.128570 2.128801 1.509591 6 7 8 9 10 6 H 0.000000 7 H 1.786693 0.000000 8 H 1.786419 1.786695 0.000000 9 C 2.686886 2.686698 3.409296 0.000000 10 H 3.680468 3.680186 4.232460 1.090236 0.000000 11 H 3.029283 2.446285 3.680782 1.090199 1.786627 12 H 2.446228 3.029214 3.680321 1.090188 1.786669 13 C 3.409291 2.686631 2.686936 2.465150 2.686231 14 H 3.680307 3.029042 2.446226 3.409075 3.679707 15 H 3.680775 2.446259 3.029433 2.687058 3.028901 16 H 4.232457 3.680162 3.680478 2.686274 2.445018 17 N 2.129179 2.128861 2.129178 1.509531 2.128816 11 12 13 14 15 11 H 0.000000 12 H 1.786639 0.000000 13 C 2.687106 3.409076 0.000000 14 H 3.680760 4.232314 1.090187 0.000000 15 H 2.446860 3.680750 1.090199 1.786638 0.000000 16 H 3.029039 3.679715 1.090237 1.786671 1.786629 17 N 2.129209 2.128933 1.509530 2.128930 2.129207 16 17 16 H 0.000000 17 N 2.128814 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): 4.6175784 4.6170467 4.6161203 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.64877 -10.41436 -10.41436 -10.41436 -10.41434 Alpha occ. eigenvalues -- -1.19637 -0.92554 -0.92553 -0.92550 -0.80743 Alpha occ. eigenvalues -- -0.69895 -0.69891 -0.69887 -0.62247 -0.62246 Alpha occ. eigenvalues -- -0.58037 -0.58035 -0.58034 -0.57935 -0.57932 Alpha occ. eigenvalues -- -0.57929 Alpha virt. eigenvalues -- -0.13305 -0.06866 -0.06669 -0.06664 -0.06661 Alpha virt. eigenvalues -- -0.02634 -0.02633 -0.02630 -0.01164 -0.01158 Alpha virt. eigenvalues -- -0.00431 -0.00430 -0.00429 0.03883 0.03887 Alpha virt. eigenvalues -- 0.03888 0.29162 0.29166 0.29168 0.29677 Alpha virt. eigenvalues -- 0.29680 0.37126 0.44834 0.44839 0.44842 Alpha virt. eigenvalues -- 0.54822 0.54826 0.54831 0.62471 0.62473 Alpha virt. eigenvalues -- 0.62485 0.67846 0.67853 0.67856 0.67959 Alpha virt. eigenvalues -- 0.72998 0.73115 0.73117 0.73117 0.73825 Alpha virt. eigenvalues -- 0.73828 0.77911 0.77913 0.77919 1.03588 Alpha virt. eigenvalues -- 1.03590 1.27471 1.27489 1.27517 1.30284 Alpha virt. eigenvalues -- 1.30286 1.30287 1.58817 1.61870 1.61873 Alpha virt. eigenvalues -- 1.61875 1.63905 1.63916 1.69263 1.69278 Alpha virt. eigenvalues -- 1.69290 1.82211 1.82222 1.82225 1.83655 Alpha virt. eigenvalues -- 1.86833 1.86844 1.86854 1.90599 1.91302 Alpha virt. eigenvalues -- 1.91303 1.91316 1.92341 1.92353 2.10491 Alpha virt. eigenvalues -- 2.10501 2.10506 2.21813 2.21831 2.21832 Alpha virt. eigenvalues -- 2.40722 2.40724 2.44131 2.44135 2.44141 Alpha virt. eigenvalues -- 2.47210 2.47802 2.47831 2.47834 2.66392 Alpha virt. eigenvalues -- 2.66397 2.66404 2.71249 2.71260 2.75251 Alpha virt. eigenvalues -- 2.75251 2.75270 2.95976 3.03752 3.03752 Alpha virt. eigenvalues -- 3.03768 3.20512 3.20513 3.20518 3.23313 Alpha virt. eigenvalues -- 3.23324 3.23325 3.32427 3.32435 3.96306 Alpha virt. eigenvalues -- 4.31122 4.33162 4.33171 4.33175 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928663 0.390123 0.390125 0.390123 -0.045865 -0.002985 2 H 0.390123 0.499905 -0.023020 -0.023030 -0.002986 -0.000389 3 H 0.390125 -0.023020 0.499947 -0.023020 0.003862 0.000010 4 H 0.390123 -0.023030 -0.023020 0.499904 -0.002984 0.003153 5 C -0.045865 -0.002986 0.003862 -0.002984 4.928721 0.390106 6 H -0.002985 -0.000389 0.000010 0.003153 0.390106 0.499868 7 H 0.003860 0.000011 -0.000193 0.000010 0.390117 -0.023024 8 H -0.002990 0.003156 0.000011 -0.000389 0.390106 -0.023052 9 C -0.045935 0.003864 -0.002994 -0.002991 -0.045874 -0.002988 10 H -0.002996 0.000011 0.003163 -0.000390 0.003861 0.000011 11 H 0.003861 -0.000192 0.000010 0.000011 -0.002985 -0.000388 12 H -0.002995 0.000011 -0.000390 0.003161 -0.002985 0.003153 13 C -0.045936 -0.002989 -0.002996 0.003864 -0.045875 0.003858 14 H -0.002991 0.003158 -0.000390 0.000011 -0.002984 0.000010 15 H 0.003861 0.000010 0.000011 -0.000192 -0.002985 0.000010 16 H -0.003000 -0.000389 0.003166 0.000011 0.003861 -0.000192 17 N 0.240595 -0.028861 -0.028877 -0.028861 0.240664 -0.028829 7 8 9 10 11 12 1 C 0.003860 -0.002990 -0.045935 -0.002996 0.003861 -0.002995 2 H 0.000011 0.003156 0.003864 0.000011 -0.000192 0.000011 3 H -0.000193 0.000011 -0.002994 0.003163 0.000010 -0.000390 4 H 0.000010 -0.000389 -0.002991 -0.000390 0.000011 0.003161 5 C 0.390117 0.390106 -0.045874 0.003861 -0.002985 -0.002985 6 H -0.023024 -0.023052 -0.002988 0.000011 -0.000388 0.003153 7 H 0.499873 -0.023024 -0.002984 0.000010 0.003154 -0.000389 8 H -0.023024 0.499868 0.003858 -0.000192 0.000010 0.000010 9 C -0.002984 0.003858 4.928689 0.390110 0.390110 0.390117 10 H 0.000010 -0.000192 0.390110 0.499964 -0.023035 -0.023034 11 H 0.003154 0.000010 0.390110 -0.023035 0.499860 -0.023033 12 H -0.000389 0.000010 0.390117 -0.023034 -0.023033 0.499912 13 C -0.002985 -0.002988 -0.045906 -0.002992 -0.002982 0.003860 14 H -0.000389 0.003153 0.003861 0.000011 0.000010 -0.000192 15 H 0.003154 -0.000388 -0.002982 -0.000389 0.003149 0.000010 16 H 0.000010 0.000011 -0.002992 0.003161 -0.000389 0.000011 17 N -0.028854 -0.028828 0.240665 -0.028853 -0.028827 -0.028845 13 14 15 16 17 1 C -0.045936 -0.002991 0.003861 -0.003000 0.240595 2 H -0.002989 0.003158 0.000010 -0.000389 -0.028861 3 H -0.002996 -0.000390 0.000011 0.003166 -0.028877 4 H 0.003864 0.000011 -0.000192 0.000011 -0.028861 5 C -0.045875 -0.002984 -0.002985 0.003861 0.240664 6 H 0.003858 0.000010 0.000010 -0.000192 -0.028829 7 H -0.002985 -0.000389 0.003154 0.000010 -0.028854 8 H -0.002988 0.003153 -0.000388 0.000011 -0.028828 9 C -0.045906 0.003861 -0.002982 -0.002992 0.240665 10 H -0.002992 0.000011 -0.000389 0.003161 -0.028853 11 H -0.002982 0.000010 0.003149 -0.000389 -0.028827 12 H 0.003860 -0.000192 0.000010 0.000011 -0.028845 13 C 4.928690 0.390118 0.390110 0.390110 0.240665 14 H 0.390118 0.499912 -0.023034 -0.023034 -0.028847 15 H 0.390110 -0.023034 0.499860 -0.023034 -0.028827 16 H 0.390110 -0.023034 -0.023034 0.499965 -0.028852 17 N 0.240665 -0.028847 -0.028827 -0.028852 6.780517 Mulliken charges: 1 1 C -0.195518 2 H 0.181611 3 H 0.181574 4 H 0.181612 5 C -0.195773 6 H 0.181671 7 H 0.181643 8 H 0.181669 9 C -0.195627 10 H 0.181581 11 H 0.181656 12 H 0.181618 13 C -0.195627 14 H 0.181620 15 H 0.181656 16 H 0.181579 17 N -0.396944 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349279 5 C 0.349209 9 C 0.349228 13 C 0.349228 17 N -0.396944 Electronic spatial extent (au): = 665.9498 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.5573 Y= -3.3693 Z= 1.2383 Tot= 5.8013 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.5172 YY= -23.4718 ZZ= -25.5189 XY= 3.1971 XZ= -1.1749 YZ= -0.8686 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9855 YY= 0.0308 ZZ= -2.0163 XY= 3.1971 XZ= -1.1749 YZ= -0.8686 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 68.3323 YYY= 51.8928 ZZZ= -19.9020 XYY= 22.8390 XXY= 15.0915 XXZ= -5.5471 XZZ= 24.7820 YZZ= 18.7021 YYZ= -6.0501 XYZ= 0.8242 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -299.7667 YYYY= -244.3775 ZZZZ= -181.8352 XXXY= -47.9047 XXXZ= 17.6160 YYYX= -54.9304 YYYZ= 13.3763 ZZZX= 19.3273 ZZZY= 14.5805 XXYY= -95.2924 XXZZ= -86.1306 YYZZ= -72.5894 XXYZ= 3.8907 YYXZ= 5.8834 ZZXY= -13.6242 N-N= 2.130788763775D+02 E-N=-9.116181307390D+02 KE= 2.120109054160D+02 1\1\GINC-CX1-29-10-1\FOpt\RB3LYP\6-31G(d,p)\C4H12N1(1+)\SCAN-USER-1\13 -Oct-2013\0\\# opt b3lyp/6-31g(d,p) nosymm geom=connectivity\\[N(CH3)4 ]+ optimisation\\1,1\C,-2.4582710089,-0.7011742683,0.2578184939\H,-2.8 109871929,-1.2173773198,1.1509211127\H,-2.8103138657,0.3306078596,0.25 83642145\H,-2.8110131505,-1.216443768,-0.6358127051\C,-0.4456119684,-2 .1248126878,0.2576712065\H,-0.8142438629,-2.6295152602,-0.6356096572\H ,0.6445062238,-2.1134981992,0.2577254102\H,-0.8143322645,-2.6297065893 ,1.1508089898\C,-0.4458551424,0.0103056563,-0.9747167395\H,-0.81463761 66,1.0362252679,-0.9645300587\H,0.6442921109,0.0049352683,-0.965610740 9\H,-0.814860263,-0.5107993825,-1.8583425434\C,-0.4458270725,0.0100820 281,1.4904329763\H,-0.8147306362,-0.5112411011,2.3739710877\H,0.644320 0268,0.0047968334,1.4812496274\H,-0.8146912563,1.0359756674,1.48048810 62\N,-0.9487265605,-0.7015278649,0.2578000298\\Version=ES64L-G09RevD.0 1\HF=-214.1812726\RMSD=7.423e-09\RMSF=2.100e-05\Dipole=0.0001178,-0.00 01397,-0.0000013\Quadrupole=1.4761398,0.0229003,-1.4990401,2.376938,-0 .873491,-0.6458129\PG=C01 [X(C4H12N1)]\\@ MOM AND DAD WENT TO ALPHA CENTAURI AND ALL I GOT WAS THIS DUMB T-SHIRT. Job cpu time: 0 days 0 hours 3 minutes 24.8 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Sun Oct 13 11:23:30 2013.