Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/80302/Gau-19285.inp" -scrdir="/home/scan-user-1/run/80302/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 19286. 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 15-Oct-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5424904.cx1b/rwf ----------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity nosymm ----------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------ [N(CH3)3(CH2CN)]+ optimisation ------------------------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -0.99885 0.86539 0. H -1.35552 0.3593 0.87267 H -1.3555 1.8742 0.00196 H -1.35552 0.36269 -0.87463 C 1.0545 1.59133 1.2574 H 0.69752 1.08715 2.13106 H 2.1245 1.59099 1.25759 H 0.69815 2.60025 1.25722 C 1.05447 -0.58656 0. H 0.69759 -1.09103 -0.87352 H 2.12447 -0.58657 -0.00026 H 0.69801 -1.09089 0.87378 C 1.0545 1.59133 -1.2574 H 0.6936 1.03219 -2.1547 H 2.17102 1.55511 -1.24965 C 0.5566 3.04833 -1.28657 N 0.1859 4.13313 -1.30828 N 0.54115 0.86537 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(1,18) 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(5,18) 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(9,18) 1.54 estimate D2E/DX2 ! ! R13 R(13,14) 1.1171 estimate D2E/DX2 ! ! R14 R(13,15) 1.1171 estimate D2E/DX2 ! ! R15 R(13,16) 1.54 estimate D2E/DX2 ! ! R16 R(13,18) 1.54 estimate D2E/DX2 ! ! R17 R(16,17) 1.1466 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(2,1,18) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,18) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,18) 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(6,5,18) 109.4712 estimate D2E/DX2 ! ! A10 A(7,5,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,5,18) 109.4712 estimate D2E/DX2 ! ! A12 A(8,5,18) 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(10,9,18) 109.4712 estimate D2E/DX2 ! ! A16 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A17 A(11,9,18) 109.4712 estimate D2E/DX2 ! ! A18 A(12,9,18) 109.4712 estimate D2E/DX2 ! ! A19 A(14,13,15) 108.193 estimate D2E/DX2 ! ! A20 A(14,13,16) 110.7248 estimate D2E/DX2 ! ! A21 A(14,13,18) 108.191 estimate D2E/DX2 ! ! A22 A(15,13,16) 110.7282 estimate D2E/DX2 ! ! A23 A(15,13,18) 108.1922 estimate D2E/DX2 ! ! A24 A(16,13,18) 110.7128 estimate D2E/DX2 ! ! A25 A(1,18,5) 109.4712 estimate D2E/DX2 ! ! A26 A(1,18,9) 109.4712 estimate D2E/DX2 ! ! A27 A(1,18,13) 109.4712 estimate D2E/DX2 ! ! A28 A(5,18,9) 109.4712 estimate D2E/DX2 ! ! A29 A(5,18,13) 109.4713 estimate D2E/DX2 ! ! A30 A(9,18,13) 109.4712 estimate D2E/DX2 ! ! A31 L(13,16,17,3,-1) 180.0 estimate D2E/DX2 ! ! A32 L(13,16,17,3,-2) 180.0 estimate D2E/DX2 ! ! D1 D(2,1,18,5) -60.1111 estimate D2E/DX2 ! ! D2 D(2,1,18,9) 59.8889 estimate D2E/DX2 ! ! D3 D(2,1,18,13) 179.8889 estimate D2E/DX2 ! ! D4 D(3,1,18,5) 59.8889 estimate D2E/DX2 ! ! D5 D(3,1,18,9) 179.8889 estimate D2E/DX2 ! ! D6 D(3,1,18,13) -60.1111 estimate D2E/DX2 ! ! D7 D(4,1,18,5) 179.8889 estimate D2E/DX2 ! ! D8 D(4,1,18,9) -60.1111 estimate D2E/DX2 ! ! D9 D(4,1,18,13) 59.8889 estimate D2E/DX2 ! ! D10 D(6,5,18,1) 59.9786 estimate D2E/DX2 ! ! D11 D(6,5,18,9) -60.0214 estimate D2E/DX2 ! ! D12 D(6,5,18,13) 179.9786 estimate D2E/DX2 ! ! D13 D(7,5,18,1) 179.9786 estimate D2E/DX2 ! ! D14 D(7,5,18,9) 59.9786 estimate D2E/DX2 ! ! D15 D(7,5,18,13) -60.0214 estimate D2E/DX2 ! ! D16 D(8,5,18,1) -60.0214 estimate D2E/DX2 ! ! D17 D(8,5,18,9) 179.9786 estimate D2E/DX2 ! ! D18 D(8,5,18,13) 59.9786 estimate D2E/DX2 ! ! D19 D(10,9,18,1) 59.9855 estimate D2E/DX2 ! ! D20 D(10,9,18,5) 179.9854 estimate D2E/DX2 ! ! D21 D(10,9,18,13) -60.0145 estimate D2E/DX2 ! ! D22 D(11,9,18,1) 179.9855 estimate D2E/DX2 ! ! D23 D(11,9,18,5) -60.0145 estimate D2E/DX2 ! ! D24 D(11,9,18,13) 59.9855 estimate D2E/DX2 ! ! D25 D(12,9,18,1) -60.0145 estimate D2E/DX2 ! ! D26 D(12,9,18,5) 59.9855 estimate D2E/DX2 ! ! D27 D(12,9,18,13) 179.9855 estimate D2E/DX2 ! ! D28 D(14,13,18,1) -61.5204 estimate D2E/DX2 ! ! D29 D(14,13,18,5) 178.4796 estimate D2E/DX2 ! ! D30 D(14,13,18,9) 58.4796 estimate D2E/DX2 ! ! D31 D(15,13,18,1) -178.5163 estimate D2E/DX2 ! ! D32 D(15,13,18,5) 61.4837 estimate D2E/DX2 ! ! D33 D(15,13,18,9) -58.5163 estimate D2E/DX2 ! ! D34 D(16,13,18,1) 59.9792 estimate D2E/DX2 ! ! D35 D(16,13,18,5) -60.0208 estimate D2E/DX2 ! ! D36 D(16,13,18,9) 179.9792 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 95 maximum allowed number of steps= 108. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.998846 0.865390 0.000000 2 1 0 -1.355519 0.359299 0.872672 3 1 0 -1.355500 1.874199 0.001956 4 1 0 -1.355519 0.362687 -0.874628 5 6 0 1.054496 1.591328 1.257405 6 1 0 0.697515 1.087146 2.131056 7 1 0 2.124496 1.590988 1.257593 8 1 0 0.698149 2.600246 1.257217 9 6 0 1.054470 -0.586561 0.000000 10 1 0 0.697587 -1.091033 -0.873523 11 1 0 2.124470 -0.586573 -0.000256 12 1 0 0.698006 -1.090886 0.873779 13 6 0 1.054496 1.591328 -1.257405 14 1 0 0.693602 1.032187 -2.154696 15 1 0 2.171022 1.555107 -1.249652 16 6 0 0.556605 3.048329 -1.286566 17 7 0 0.185902 4.133133 -1.308277 18 7 0 0.541154 0.865371 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 2.733878 2.732078 3.444313 0.000000 6 H 2.732804 2.515600 3.060619 3.711324 1.070000 7 H 3.444314 3.711567 3.710418 4.262112 1.070000 8 H 2.733151 3.063866 2.514021 3.710659 1.070000 9 C 2.514810 2.732078 3.444313 2.733878 2.514809 10 H 2.732860 3.060703 3.711365 2.515661 3.444314 11 H 3.444314 3.710390 4.262111 3.711596 2.733095 12 H 2.733096 2.513961 3.710618 3.063783 2.732860 13 C 2.514809 3.444313 2.733878 2.732078 2.514810 14 H 2.744980 3.717073 3.091755 2.507130 3.476395 15 H 3.476407 4.286106 3.755623 3.741524 2.744682 16 C 2.973197 3.943274 2.587473 3.322437 2.973640 17 N 3.713942 4.623240 3.032395 4.096376 3.714560 18 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 2.733150 2.732804 3.444314 0.000000 10 H 3.711059 3.710925 4.262112 1.070000 0.000000 11 H 3.062683 2.514748 3.710990 1.070000 1.747303 12 H 2.514869 3.061802 3.710994 1.070000 1.747303 13 C 3.444314 2.733151 2.732805 2.514809 2.733095 14 H 4.286107 3.742117 3.754995 2.719060 2.479815 15 H 3.717445 2.507934 3.089671 2.719386 3.051973 16 C 3.942871 3.324886 2.586821 3.887872 4.162307 17 N 4.622640 4.099309 3.032145 4.974084 5.267138 18 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 2.732859 3.444314 0.000000 14 H 3.051128 3.698529 1.117146 0.000000 15 H 2.479910 3.698650 1.117140 1.809785 0.000000 16 C 4.162368 4.671208 1.540000 2.199375 2.199413 17 N 5.267314 5.684540 2.686600 3.254236 3.254283 18 N 2.148263 2.148263 1.540000 2.166514 2.166526 16 17 18 16 C 0.000000 17 N 1.146600 0.000000 18 N 2.533929 3.537805 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3960114 1.6921951 1.6829606 Standard basis: 6-31G(d,p) (6D, 7F) 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 312.0472648141 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.26D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=85137506. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -306.384801045 A.U. after 14 cycles NFock= 14 Conv=0.43D-08 -V/T= 2.0100 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.66925 -14.50953 -10.48155 -10.42580 -10.41944 Alpha occ. eigenvalues -- -10.41943 -10.40243 -1.19859 -1.07874 -0.95672 Alpha occ. eigenvalues -- -0.93793 -0.93518 -0.83604 -0.73322 -0.71796 Alpha occ. eigenvalues -- -0.71307 -0.66275 -0.64638 -0.61985 -0.60608 Alpha occ. eigenvalues -- -0.59878 -0.59692 -0.59282 -0.59245 -0.52147 Alpha occ. eigenvalues -- -0.50966 -0.50263 Alpha virt. eigenvalues -- -0.17727 -0.13513 -0.12060 -0.08881 -0.08115 Alpha virt. eigenvalues -- -0.08110 -0.06008 -0.04631 -0.03623 -0.03549 Alpha virt. eigenvalues -- -0.02941 -0.01859 -0.01702 0.00493 0.00633 Alpha virt. eigenvalues -- 0.02573 0.02767 0.03725 0.17465 0.27256 Alpha virt. eigenvalues -- 0.27322 0.28110 0.29298 0.34345 0.35089 Alpha virt. eigenvalues -- 0.39602 0.42468 0.44405 0.46683 0.48627 Alpha virt. eigenvalues -- 0.52484 0.53068 0.54747 0.57689 0.59631 Alpha virt. eigenvalues -- 0.61112 0.62248 0.63345 0.64275 0.66967 Alpha virt. eigenvalues -- 0.68230 0.68797 0.69444 0.72700 0.73703 Alpha virt. eigenvalues -- 0.73885 0.75853 0.78203 0.79206 0.79940 Alpha virt. eigenvalues -- 0.81340 0.82400 1.00264 1.03533 1.08990 Alpha virt. eigenvalues -- 1.23502 1.23528 1.24857 1.26154 1.27718 Alpha virt. eigenvalues -- 1.29807 1.34606 1.36854 1.44248 1.50698 Alpha virt. eigenvalues -- 1.53661 1.57815 1.58187 1.59096 1.62251 Alpha virt. eigenvalues -- 1.63694 1.63907 1.66153 1.66402 1.74748 Alpha virt. eigenvalues -- 1.77268 1.82900 1.83030 1.83953 1.84447 Alpha virt. eigenvalues -- 1.86881 1.88059 1.89084 1.90192 1.92687 Alpha virt. eigenvalues -- 1.92815 1.93414 1.94914 1.95060 2.06092 Alpha virt. eigenvalues -- 2.11673 2.12509 2.17838 2.20165 2.21465 Alpha virt. eigenvalues -- 2.30284 2.38136 2.40210 2.44146 2.44467 Alpha virt. eigenvalues -- 2.45962 2.48156 2.49643 2.52426 2.52730 Alpha virt. eigenvalues -- 2.61714 2.67417 2.68135 2.69681 2.71232 Alpha virt. eigenvalues -- 2.71370 2.74562 2.74645 2.77806 2.92133 Alpha virt. eigenvalues -- 3.03090 3.07581 3.08084 3.12972 3.18352 Alpha virt. eigenvalues -- 3.24234 3.24925 3.25379 3.26717 3.32974 Alpha virt. eigenvalues -- 3.33453 3.86729 3.95410 4.04839 4.29224 Alpha virt. eigenvalues -- 4.32124 4.32958 4.50931 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.934102 0.391936 0.390223 0.391023 -0.040364 -0.002618 2 H 0.391936 0.486907 -0.021562 -0.023865 -0.002623 0.002662 3 H 0.390223 -0.021562 0.467244 -0.022994 -0.002394 -0.000299 4 H 0.391023 -0.023865 -0.022994 0.494292 0.003304 0.000022 5 C -0.040364 -0.002623 -0.002394 0.003304 4.934128 0.391942 6 H -0.002618 0.002662 -0.000299 0.000022 0.391942 0.486890 7 H 0.003304 0.000021 0.000028 -0.000166 0.391015 -0.023869 8 H -0.002403 -0.000295 0.002335 0.000027 0.390215 -0.021556 9 C -0.039515 -0.002304 0.003160 -0.002281 -0.039522 -0.002303 10 H -0.002398 -0.000348 0.000015 0.002665 0.003350 0.000024 11 H 0.003349 0.000025 -0.000153 0.000001 -0.002407 -0.000346 12 H -0.002463 0.002437 -0.000006 -0.000315 -0.002454 0.002434 13 C -0.041016 0.003483 -0.005186 -0.001064 -0.041034 0.003484 14 H -0.002784 -0.000036 -0.000237 0.002820 0.003207 -0.000126 15 H 0.003208 -0.000126 0.000093 0.000001 -0.002775 -0.000036 16 C -0.006011 0.000177 0.009465 -0.000946 -0.006019 0.000175 17 N -0.001527 0.000025 0.002161 -0.000018 -0.001528 0.000025 18 N 0.231450 -0.025904 -0.026549 -0.027915 0.231495 -0.025901 7 8 9 10 11 12 1 C 0.003304 -0.002403 -0.039515 -0.002398 0.003349 -0.002463 2 H 0.000021 -0.000295 -0.002304 -0.000348 0.000025 0.002437 3 H 0.000028 0.002335 0.003160 0.000015 -0.000153 -0.000006 4 H -0.000166 0.000027 -0.002281 0.002665 0.000001 -0.000315 5 C 0.391015 0.390215 -0.039522 0.003350 -0.002407 -0.002454 6 H -0.023869 -0.021556 -0.002303 0.000024 -0.000346 0.002434 7 H 0.494311 -0.022994 -0.002283 0.000002 0.002671 -0.000317 8 H -0.022994 0.467230 0.003160 -0.000153 0.000015 -0.000005 9 C -0.002283 0.003160 4.904772 0.391700 0.391701 0.394378 10 H 0.000002 -0.000153 0.391700 0.492520 -0.024503 -0.023258 11 H 0.002671 0.000015 0.391701 -0.024503 0.492536 -0.023260 12 H -0.000317 -0.000005 0.394378 -0.023258 -0.023260 0.481504 13 C -0.001073 -0.005188 -0.039781 -0.002311 -0.002304 0.003083 14 H 0.000000 0.000094 -0.001745 0.002994 -0.000377 -0.000033 15 H 0.002817 -0.000240 -0.001750 -0.000376 0.002994 -0.000033 16 C -0.000936 0.009484 0.003165 0.000058 0.000059 -0.000150 17 N -0.000017 0.002163 -0.000033 0.000001 0.000001 0.000000 18 N -0.027911 -0.026546 0.234256 -0.027059 -0.027055 -0.025224 13 14 15 16 17 18 1 C -0.041016 -0.002784 0.003208 -0.006011 -0.001527 0.231450 2 H 0.003483 -0.000036 -0.000126 0.000177 0.000025 -0.025904 3 H -0.005186 -0.000237 0.000093 0.009465 0.002161 -0.026549 4 H -0.001064 0.002820 0.000001 -0.000946 -0.000018 -0.027915 5 C -0.041034 0.003207 -0.002775 -0.006019 -0.001528 0.231495 6 H 0.003484 -0.000126 -0.000036 0.000175 0.000025 -0.025901 7 H -0.001073 0.000000 0.002817 -0.000936 -0.000017 -0.027911 8 H -0.005188 0.000094 -0.000240 0.009484 0.002163 -0.026546 9 C -0.039781 -0.001745 -0.001750 0.003165 -0.000033 0.234256 10 H -0.002311 0.002994 -0.000376 0.000058 0.000001 -0.027059 11 H -0.002304 -0.000377 0.002994 0.000059 0.000001 -0.027055 12 H 0.003083 -0.000033 -0.000033 -0.000150 0.000000 -0.025224 13 C 5.039521 0.381990 0.381986 0.267703 -0.066377 0.216880 14 H 0.381990 0.473499 -0.022053 -0.026398 -0.000271 -0.029615 15 H 0.381986 -0.022053 0.473481 -0.026386 -0.000270 -0.029619 16 C 0.267703 -0.026398 -0.026386 4.659430 0.798576 -0.033078 17 N -0.066377 -0.000271 -0.000270 0.798576 6.656137 -0.000586 18 N 0.216880 -0.029615 -0.029619 -0.033078 -0.000586 6.844321 Mulliken charges: 1 1 C -0.207496 2 H 0.189389 3 H 0.204655 4 H 0.185408 5 C -0.207536 6 H 0.189395 7 H 0.185397 8 H 0.204658 9 C -0.194775 10 H 0.187077 11 H 0.187054 12 H 0.193683 13 C -0.092797 14 H 0.219070 15 H 0.219084 16 C 0.351631 17 N -0.388459 18 N -0.425440 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.371956 5 C 0.371915 9 C 0.373039 13 C 0.345358 16 C 0.351631 17 N -0.388459 18 N -0.425440 Electronic spatial extent (au): = 1325.4030 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.3983 Y= 1.4952 Z= 0.2333 Tot= 3.7200 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.9730 YY= -46.5893 ZZ= -34.2847 XY= 3.4479 XZ= -1.0569 YZ= 3.5527 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.6427 YY= -8.9737 ZZ= 3.3310 XY= 3.4479 XZ= -1.0569 YZ= 3.5527 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -49.8818 YYY= -247.1707 ZZZ= 36.7809 XYY= -11.6538 XXY= -54.0550 XXZ= 11.0566 XZZ= -13.9539 YZZ= -59.3444 YYZ= 32.7752 XYZ= -1.6838 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -228.3633 YYYY= -1459.5044 ZZZZ= -273.4584 XXXY= -66.5512 XXXZ= 9.3288 YYYX= -66.8581 YYYZ= 236.7578 ZZZX= 10.1237 ZZZY= 143.7292 XXYY= -219.4725 XXZZ= -85.0641 YYZZ= -250.0884 XXYZ= 44.0262 YYXZ= 1.3933 ZZXY= -13.4847 N-N= 3.120472648141D+02 E-N=-1.322443944533D+03 KE= 3.033472429554D+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 0.018902528 0.000130209 0.000376793 2 1 -0.000945822 -0.007521150 0.012685133 3 1 -0.001726375 0.014334740 0.000141916 4 1 -0.001730554 -0.007630311 -0.012841770 5 6 -0.006680538 -0.009004451 -0.015337764 6 1 -0.006515906 -0.009424371 0.009299372 7 1 0.014651405 -0.001791260 -0.002750035 8 1 -0.006256882 0.012777231 -0.002601816 9 6 -0.005647429 0.020920485 -0.002832643 10 1 -0.006588957 -0.004572216 -0.012696559 11 1 0.014696147 0.002998007 0.000325303 12 1 -0.006594016 -0.003207428 0.012594506 13 6 -0.004073381 0.019551367 -0.004711073 14 1 0.002841070 0.009432480 0.012340706 15 1 -0.015457039 0.002959234 0.001094661 16 6 0.025581540 -0.071805876 -0.000268130 17 7 -0.010926596 0.030935439 -0.000041814 18 7 -0.003529195 0.000917870 0.005223213 ------------------------------------------------------------------- Cartesian Forces: Max 0.071805876 RMS 0.014279705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043407422 RMS 0.008676262 Search for a local minimum. Step number 1 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.04734 Eigenvalues --- 0.04734 0.04734 0.05044 0.05044 0.05594 Eigenvalues --- 0.05715 0.05715 0.05715 0.05715 0.05715 Eigenvalues --- 0.05715 0.06223 0.14384 0.14384 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22499 0.28519 0.28519 0.28519 0.28519 Eigenvalues --- 0.28519 0.31855 0.31856 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 1.36980 RFO step: Lambda=-1.76403268D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04200465 RMS(Int)= 0.00039333 Iteration 2 RMS(Cart)= 0.00061677 RMS(Int)= 0.00011129 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00011129 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01422 0.00000 0.03645 0.03645 2.05846 R2 2.02201 0.01409 0.00000 0.03615 0.03615 2.05815 R3 2.02201 0.01466 0.00000 0.03759 0.03759 2.05960 R4 2.91018 -0.01450 0.00000 -0.04787 -0.04787 2.86231 R5 2.02201 0.01421 0.00000 0.03644 0.03644 2.05844 R6 2.02201 0.01465 0.00000 0.03757 0.03757 2.05958 R7 2.02201 0.01413 0.00000 0.03624 0.03624 2.05825 R8 2.91018 -0.01441 0.00000 -0.04758 -0.04758 2.86260 R9 2.02201 0.01472 0.00000 0.03775 0.03775 2.05975 R10 2.02201 0.01469 0.00000 0.03768 0.03768 2.05968 R11 2.02201 0.01400 0.00000 0.03590 0.03590 2.05790 R12 2.91018 -0.01659 0.00000 -0.05480 -0.05480 2.85538 R13 2.11110 -0.01555 0.00000 -0.04625 -0.04625 2.06485 R14 2.11109 -0.01553 0.00000 -0.04620 -0.04620 2.06488 R15 2.91018 -0.04341 0.00000 -0.14334 -0.14334 2.76684 R16 2.91018 -0.01175 0.00000 -0.03880 -0.03880 2.87137 R17 2.16676 0.03280 0.00000 0.02364 0.02364 2.19040 A1 1.91063 0.00364 0.00000 0.02018 0.01994 1.93057 A2 1.91063 0.00364 0.00000 0.01897 0.01866 1.92929 A3 1.91063 -0.00449 0.00000 -0.02617 -0.02644 1.88419 A4 1.91063 0.00336 0.00000 0.02072 0.02059 1.93123 A5 1.91063 -0.00288 0.00000 -0.01545 -0.01563 1.89500 A6 1.91063 -0.00327 0.00000 -0.01824 -0.01845 1.89218 A7 1.91063 0.00360 0.00000 0.01883 0.01853 1.92916 A8 1.91063 0.00357 0.00000 0.01975 0.01951 1.93014 A9 1.91063 -0.00447 0.00000 -0.02607 -0.02633 1.88430 A10 1.91063 0.00328 0.00000 0.02025 0.02013 1.93077 A11 1.91063 -0.00319 0.00000 -0.01776 -0.01796 1.89267 A12 1.91063 -0.00279 0.00000 -0.01499 -0.01516 1.89548 A13 1.91063 0.00318 0.00000 0.02094 0.02087 1.93150 A14 1.91063 0.00346 0.00000 0.01795 0.01767 1.92830 A15 1.91063 -0.00267 0.00000 -0.01426 -0.01443 1.89621 A16 1.91063 0.00350 0.00000 0.01820 0.01792 1.92855 A17 1.91063 -0.00271 0.00000 -0.01451 -0.01468 1.89596 A18 1.91063 -0.00476 0.00000 -0.02832 -0.02859 1.88204 A19 1.88832 0.00145 0.00000 0.01870 0.01861 1.90693 A20 1.93251 -0.00145 0.00000 -0.01292 -0.01292 1.91960 A21 1.88829 0.00028 0.00000 0.00388 0.00384 1.89213 A22 1.93257 -0.00147 0.00000 -0.01303 -0.01303 1.91955 A23 1.88831 0.00032 0.00000 0.00413 0.00408 1.89239 A24 1.93230 0.00095 0.00000 0.00039 0.00039 1.93269 A25 1.91063 -0.00096 0.00000 0.00069 0.00057 1.91121 A26 1.91063 0.00042 0.00000 -0.00132 -0.00127 1.90936 A27 1.91063 0.00125 0.00000 0.01151 0.01142 1.92205 A28 1.91063 0.00043 0.00000 -0.00113 -0.00107 1.90956 A29 1.91063 0.00128 0.00000 0.01184 0.01175 1.92238 A30 1.91063 -0.00241 0.00000 -0.02160 -0.02155 1.88908 A31 3.14159 -0.00124 0.00000 -0.01822 -0.01822 3.12337 A32 3.14159 -0.00070 0.00000 -0.01034 -0.01034 3.13125 D1 -1.04914 0.00043 0.00000 0.00646 0.00647 -1.04266 D2 1.04526 0.00062 0.00000 0.00470 0.00473 1.04999 D3 3.13965 -0.00131 0.00000 -0.01552 -0.01550 3.12416 D4 1.04526 0.00037 0.00000 0.00569 0.00571 1.05097 D5 3.13965 0.00056 0.00000 0.00392 0.00397 -3.13956 D6 -1.04914 -0.00137 0.00000 -0.01629 -0.01626 -1.06539 D7 3.13965 0.00072 0.00000 0.01043 0.01037 -3.13317 D8 -1.04914 0.00092 0.00000 0.00866 0.00862 -1.04051 D9 1.04526 -0.00101 0.00000 -0.01155 -0.01160 1.03365 D10 1.04682 -0.00043 0.00000 -0.00619 -0.00620 1.04062 D11 -1.04757 -0.00061 0.00000 -0.00430 -0.00433 -1.05191 D12 3.14122 0.00130 0.00000 0.01558 0.01557 -3.12640 D13 3.14122 -0.00071 0.00000 -0.00998 -0.00991 3.13131 D14 1.04682 -0.00090 0.00000 -0.00809 -0.00805 1.03878 D15 -1.04757 0.00101 0.00000 0.01180 0.01186 -1.03572 D16 -1.04757 -0.00035 0.00000 -0.00523 -0.00526 -1.05283 D17 3.14122 -0.00054 0.00000 -0.00334 -0.00339 3.13783 D18 1.04682 0.00137 0.00000 0.01655 0.01651 1.06334 D19 1.04694 0.00002 0.00000 -0.00379 -0.00369 1.04325 D20 3.14134 -0.00064 0.00000 -0.00445 -0.00443 3.13691 D21 -1.04745 -0.00029 0.00000 -0.00386 -0.00380 -1.05125 D22 3.14134 0.00062 0.00000 0.00423 0.00421 -3.13764 D23 -1.04745 -0.00004 0.00000 0.00357 0.00347 -1.04398 D24 1.04694 0.00031 0.00000 0.00416 0.00410 1.05105 D25 -1.04745 0.00033 0.00000 0.00029 0.00033 -1.04712 D26 1.04694 -0.00033 0.00000 -0.00036 -0.00040 1.04654 D27 3.14134 0.00002 0.00000 0.00023 0.00023 3.14157 D28 -1.07373 0.00121 0.00000 0.02109 0.02118 -1.05255 D29 3.11506 0.00085 0.00000 0.00594 0.00590 3.12096 D30 1.02066 0.00102 0.00000 0.01329 0.01332 1.03398 D31 -3.11570 -0.00083 0.00000 -0.00529 -0.00525 -3.12095 D32 1.07309 -0.00119 0.00000 -0.02044 -0.02054 1.05256 D33 -1.02130 -0.00102 0.00000 -0.01309 -0.01311 -1.03442 D34 1.04683 0.00019 0.00000 0.00789 0.00795 1.05479 D35 -1.04756 -0.00017 0.00000 -0.00726 -0.00733 -1.05489 D36 3.14123 0.00000 0.00000 0.00009 0.00009 3.14132 Item Value Threshold Converged? Maximum Force 0.043407 0.000450 NO RMS Force 0.008676 0.000300 NO Maximum Displacement 0.151974 0.001800 NO RMS Displacement 0.042251 0.001200 NO Predicted change in Energy=-9.341622D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.979592 0.868913 0.007346 2 1 0 -1.309264 0.343822 0.902975 3 1 0 -1.333005 1.899079 0.014871 4 1 0 -1.323472 0.351099 -0.887908 5 6 0 1.040333 1.583184 1.244574 6 1 0 0.664722 1.043740 2.113164 7 1 0 2.130031 1.570854 1.228750 8 1 0 0.668109 2.606769 1.238976 9 6 0 1.045799 -0.543558 -0.010831 10 1 0 0.671396 -1.039905 -0.906099 11 1 0 2.135526 -0.522135 -0.010098 12 1 0 0.673549 -1.040045 0.884067 13 6 0 1.049479 1.580179 -1.243143 14 1 0 0.686627 1.037752 -2.119521 15 1 0 2.141727 1.552563 -1.228914 16 6 0 0.584584 2.967908 -1.285681 17 7 0 0.205002 4.063030 -1.298375 18 7 0 0.535037 0.878437 0.002523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089291 0.000000 3 H 1.089128 1.791122 0.000000 4 H 1.089892 1.790954 1.792022 0.000000 5 C 2.474067 2.678304 2.691596 3.413661 0.000000 6 H 2.677462 2.418898 3.020820 3.665938 1.089281 7 H 3.413840 3.666127 3.684271 4.230215 1.089883 8 H 2.692949 3.023877 2.450248 3.684844 1.089179 9 C 2.469335 2.677464 3.409670 2.680134 2.469636 10 H 2.683976 3.018355 3.674702 2.432019 3.412052 11 H 3.411639 3.667446 4.230084 3.673929 2.684402 12 H 2.673133 2.418057 3.663361 3.010527 2.673168 13 C 2.487318 3.420244 2.713029 2.695872 2.487735 14 H 2.707094 3.687899 3.062095 2.455374 3.426329 15 H 3.426128 4.232653 3.706864 3.683396 2.707794 16 C 2.919648 3.906751 2.551662 3.262911 2.920164 17 N 3.648363 4.579460 2.961885 4.035238 3.648836 18 N 1.514667 2.120867 2.128719 2.127207 1.514821 6 7 8 9 10 6 H 0.000000 7 H 1.790857 0.000000 8 H 1.790887 1.791770 0.000000 9 C 2.678823 2.680086 3.410166 0.000000 10 H 3.668456 3.674406 4.230791 1.089974 0.000000 11 H 3.020508 2.432155 3.674716 1.089937 1.792925 12 H 2.419281 3.009475 3.664048 1.088996 1.790168 13 C 3.420614 2.697764 2.712977 2.455375 2.668592 14 H 4.232746 3.684905 3.706974 2.660097 2.406093 15 H 3.689164 2.457759 3.061598 2.660547 2.997828 16 C 3.906532 3.265352 2.551723 3.764088 4.026684 17 N 4.578870 4.037702 2.961978 4.856476 5.139197 18 N 2.121073 2.127693 2.129239 1.511001 2.127022 11 12 13 14 15 11 H 0.000000 12 H 1.790289 0.000000 13 C 2.668262 3.395868 0.000000 14 H 2.997035 3.652253 1.092669 0.000000 15 H 2.406226 3.652650 1.092690 1.782000 0.000000 16 C 4.026529 4.558444 1.464148 2.105043 2.105022 17 N 5.139097 5.569916 2.623116 3.171521 3.171462 18 N 2.126811 2.115863 1.519466 2.133408 2.133620 16 17 18 16 C 0.000000 17 N 1.159109 0.000000 18 N 2.455161 3.455849 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4908192 1.7706716 1.7543119 Standard basis: 6-31G(d,p) (6D, 7F) 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 316.5538886500 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.11D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.001739 -0.016393 0.012233 Rot= 0.999997 0.001998 0.000714 0.001242 Ang= 0.28 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=85137506. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -306.393577679 A.U. after 13 cycles NFock= 13 Conv=0.52D-08 -V/T= 2.0098 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 0.002080812 0.000199621 -0.000241977 2 1 -0.000871653 -0.000022409 -0.000159131 3 1 -0.001097594 -0.000210868 0.000037457 4 1 -0.001126818 -0.000076171 0.000119412 5 6 -0.000604986 -0.000775342 -0.001911286 6 1 0.000434498 0.000410529 0.000637494 7 1 0.000319857 0.000427856 0.000990282 8 1 0.000418841 0.000358194 0.000994142 9 6 -0.000522703 0.002162372 -0.000320544 10 1 0.000361287 -0.001129481 0.000254552 11 1 0.000209212 -0.001151671 0.000152783 12 1 0.000673198 -0.001557550 -0.000218815 13 6 -0.001890431 0.006025952 -0.000399134 14 1 0.000293493 -0.001137946 -0.000047772 15 1 0.000473382 -0.001087732 0.000050125 16 6 0.001593279 -0.001779019 -0.001593765 17 7 -0.000369167 0.001019269 0.000005526 18 7 -0.000374506 -0.001675604 0.001650651 ------------------------------------------------------------------- Cartesian Forces: Max 0.006025952 RMS 0.001250696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004418510 RMS 0.000937225 Search for a local minimum. Step number 2 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -8.78D-03 DEPred=-9.34D-03 R= 9.40D-01 TightC=F SS= 1.41D+00 RLast= 2.43D-01 DXNew= 5.0454D-01 7.2899D-01 Trust test= 9.40D-01 RLast= 2.43D-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 0.04573 Eigenvalues --- 0.04769 0.04864 0.05044 0.05047 0.05619 Eigenvalues --- 0.05872 0.05892 0.05896 0.05958 0.05961 Eigenvalues --- 0.05967 0.06218 0.14270 0.14483 0.15975 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16718 Eigenvalues --- 0.22173 0.27930 0.28519 0.28519 0.28519 Eigenvalues --- 0.30246 0.31855 0.32449 0.37207 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37348 1.36220 RFO step: Lambda=-3.76807370D-04 EMin= 2.29999958D-03 Quartic linear search produced a step of -0.02761. Iteration 1 RMS(Cart)= 0.01598878 RMS(Int)= 0.00010320 Iteration 2 RMS(Cart)= 0.00013640 RMS(Int)= 0.00002727 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002727 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05846 0.00014 -0.00101 0.00231 0.00131 2.05977 R2 2.05815 0.00016 -0.00100 0.00235 0.00135 2.05950 R3 2.05960 0.00029 -0.00104 0.00277 0.00173 2.06133 R4 2.86231 0.00102 0.00132 0.00087 0.00219 2.86449 R5 2.05844 0.00016 -0.00101 0.00235 0.00134 2.05979 R6 2.05958 0.00030 -0.00104 0.00279 0.00175 2.06133 R7 2.05825 0.00019 -0.00100 0.00243 0.00143 2.05968 R8 2.86260 0.00097 0.00131 0.00071 0.00203 2.86462 R9 2.05975 0.00018 -0.00104 0.00249 0.00145 2.06120 R10 2.05968 0.00018 -0.00104 0.00249 0.00145 2.06113 R11 2.05790 0.00030 -0.00099 0.00271 0.00172 2.05962 R12 2.85538 0.00182 0.00151 0.00323 0.00474 2.86012 R13 2.06485 0.00051 0.00128 -0.00095 0.00033 2.06517 R14 2.06488 0.00050 0.00128 -0.00095 0.00032 2.06521 R15 2.76684 -0.00107 0.00396 -0.01142 -0.00746 2.75938 R16 2.87137 0.00307 0.00107 0.00835 0.00942 2.88080 R17 2.19040 0.00108 -0.00065 0.00198 0.00133 2.19172 A1 1.93057 -0.00100 -0.00055 -0.00497 -0.00553 1.92504 A2 1.92929 -0.00106 -0.00052 -0.00627 -0.00678 1.92251 A3 1.88419 0.00081 0.00073 0.00297 0.00369 1.88788 A4 1.93123 -0.00110 -0.00057 -0.00456 -0.00517 1.92606 A5 1.89500 0.00127 0.00043 0.00720 0.00761 1.90262 A6 1.89218 0.00122 0.00051 0.00634 0.00683 1.89901 A7 1.92916 -0.00105 -0.00051 -0.00635 -0.00686 1.92230 A8 1.93014 -0.00099 -0.00054 -0.00493 -0.00548 1.92466 A9 1.88430 0.00078 0.00073 0.00270 0.00342 1.88772 A10 1.93077 -0.00109 -0.00056 -0.00446 -0.00505 1.92571 A11 1.89267 0.00119 0.00050 0.00621 0.00669 1.89936 A12 1.89548 0.00131 0.00042 0.00753 0.00792 1.90340 A13 1.93150 -0.00113 -0.00058 -0.00557 -0.00616 1.92534 A14 1.92830 -0.00152 -0.00049 -0.00827 -0.00879 1.91951 A15 1.89621 0.00118 0.00040 0.00633 0.00670 1.90291 A16 1.92855 -0.00150 -0.00049 -0.00809 -0.00862 1.91993 A17 1.89596 0.00113 0.00041 0.00603 0.00641 1.90236 A18 1.88204 0.00201 0.00079 0.01052 0.01128 1.89332 A19 1.90693 0.00008 -0.00051 -0.00789 -0.00857 1.89836 A20 1.91960 -0.00074 0.00036 0.00220 0.00256 1.92216 A21 1.89213 -0.00154 -0.00011 -0.00968 -0.00986 1.88227 A22 1.91955 -0.00074 0.00036 0.00233 0.00270 1.92225 A23 1.89239 -0.00153 -0.00011 -0.00956 -0.00975 1.88265 A24 1.93269 0.00442 -0.00001 0.02196 0.02195 1.95464 A25 1.91121 0.00001 -0.00002 0.00292 0.00290 1.91411 A26 1.90936 0.00008 0.00004 -0.00035 -0.00031 1.90905 A27 1.92205 0.00011 -0.00032 0.00223 0.00191 1.92396 A28 1.90956 0.00001 0.00003 -0.00085 -0.00082 1.90874 A29 1.92238 0.00017 -0.00032 0.00258 0.00224 1.92463 A30 1.88908 -0.00038 0.00060 -0.00667 -0.00607 1.88301 A31 3.12337 -0.00003 0.00050 -0.00183 -0.00133 3.12205 A32 3.13125 -0.00002 0.00029 -0.00109 -0.00081 3.13045 D1 -1.04266 0.00003 -0.00018 0.00029 0.00011 -1.04256 D2 1.04999 0.00010 -0.00013 0.00082 0.00069 1.05067 D3 3.12416 -0.00025 0.00043 -0.00621 -0.00579 3.11837 D4 1.05097 0.00002 -0.00016 0.00013 -0.00003 1.05094 D5 -3.13956 0.00009 -0.00011 0.00066 0.00055 -3.13902 D6 -1.06539 -0.00026 0.00045 -0.00637 -0.00593 -1.07132 D7 -3.13317 0.00015 -0.00029 0.00252 0.00224 -3.13093 D8 -1.04051 0.00022 -0.00024 0.00305 0.00282 -1.03770 D9 1.03365 -0.00013 0.00032 -0.00398 -0.00365 1.03000 D10 1.04062 0.00001 0.00017 0.00231 0.00248 1.04310 D11 -1.05191 -0.00010 0.00012 0.00147 0.00159 -1.05031 D12 -3.12640 0.00026 -0.00043 0.00860 0.00818 -3.11822 D13 3.13131 -0.00013 0.00027 -0.00024 0.00002 3.13132 D14 1.03878 -0.00024 0.00022 -0.00108 -0.00087 1.03791 D15 -1.03572 0.00011 -0.00033 0.00605 0.00571 -1.03000 D16 -1.05283 0.00001 0.00015 0.00239 0.00254 -1.05029 D17 3.13783 -0.00010 0.00009 0.00155 0.00165 3.13948 D18 1.06334 0.00026 -0.00046 0.00868 0.00823 1.07157 D19 1.04325 -0.00004 0.00010 -0.00126 -0.00116 1.04209 D20 3.13691 0.00003 0.00012 0.00158 0.00170 3.13861 D21 -1.05125 0.00001 0.00010 0.00022 0.00033 -1.05092 D22 -3.13764 -0.00003 -0.00012 -0.00070 -0.00082 -3.13846 D23 -1.04398 0.00003 -0.00010 0.00214 0.00204 -1.04194 D24 1.05105 0.00001 -0.00011 0.00078 0.00066 1.05171 D25 -1.04712 -0.00003 -0.00001 -0.00096 -0.00097 -1.04809 D26 1.04654 0.00003 0.00001 0.00188 0.00188 1.04843 D27 3.14157 0.00001 -0.00001 0.00052 0.00051 -3.14111 D28 -1.05255 -0.00072 -0.00058 -0.00536 -0.00590 -1.05845 D29 3.12096 -0.00091 -0.00016 -0.01211 -0.01222 3.10873 D30 1.03398 -0.00079 -0.00037 -0.00853 -0.00885 1.02513 D31 -3.12095 0.00091 0.00015 0.01483 0.01493 -3.10602 D32 1.05256 0.00072 0.00057 0.00809 0.00861 1.06116 D33 -1.03442 0.00084 0.00036 0.01166 0.01198 -1.02244 D34 1.05479 0.00008 -0.00022 0.00461 0.00439 1.05918 D35 -1.05489 -0.00010 0.00020 -0.00213 -0.00193 -1.05682 D36 3.14132 0.00001 0.00000 0.00144 0.00144 -3.14043 Item Value Threshold Converged? Maximum Force 0.004419 0.000450 NO RMS Force 0.000937 0.000300 NO Maximum Displacement 0.078453 0.001800 NO RMS Displacement 0.015970 0.001200 NO Predicted change in Energy=-1.964912D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.985255 0.866292 0.013223 2 1 0 -1.315774 0.334532 0.905440 3 1 0 -1.351419 1.892683 0.027458 4 1 0 -1.334888 0.351101 -0.882433 5 6 0 1.038147 1.581974 1.252670 6 1 0 0.670791 1.036607 2.121984 7 1 0 2.128864 1.576764 1.239407 8 1 0 0.664372 2.605756 1.263425 9 6 0 1.048114 -0.539263 -0.016295 10 1 0 0.677281 -1.037971 -0.912668 11 1 0 2.138649 -0.520162 -0.017327 12 1 0 0.685074 -1.053758 0.873307 13 6 0 1.045068 1.589073 -1.241967 14 1 0 0.684930 1.034992 -2.112369 15 1 0 2.136981 1.546701 -1.225312 16 6 0 0.596835 2.977150 -1.309126 17 7 0 0.228348 4.076437 -1.339891 18 7 0 0.530468 0.882780 0.007148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089982 0.000000 3 H 1.089843 1.788842 0.000000 4 H 1.090810 1.788052 1.790154 0.000000 5 C 2.478424 2.686563 2.703278 3.421259 0.000000 6 H 2.686702 2.432967 3.034673 3.676845 1.089992 7 H 3.421407 3.676982 3.698783 4.242880 1.090810 8 H 2.703703 3.034401 2.469717 3.699354 1.089933 9 C 2.472053 2.683482 3.416729 2.687311 2.471845 10 H 2.692121 3.026805 3.686217 2.445252 3.418044 11 H 3.417889 3.676280 4.243160 3.684150 2.691277 12 H 2.686323 2.435523 3.680255 3.022664 2.686198 13 C 2.494019 3.429112 2.728878 2.706665 2.494657 14 H 2.708528 3.687904 3.075909 2.461730 3.427454 15 H 3.427139 4.234498 3.722644 3.687939 2.710918 16 C 2.950819 3.942816 2.599658 3.287819 2.950267 17 N 3.689008 4.629003 3.022266 4.065846 3.687749 18 N 1.515825 2.125115 2.135841 2.133915 1.515894 6 7 8 9 10 6 H 0.000000 7 H 1.787929 0.000000 8 H 1.788686 1.790011 0.000000 9 C 2.682905 2.687448 3.417029 0.000000 10 H 3.676007 3.684475 4.244089 1.090739 0.000000 11 H 3.025689 2.444704 3.685809 1.090703 1.790351 12 H 2.434959 3.022946 3.680308 1.089906 1.786061 13 C 3.429500 2.707763 2.730487 2.456033 2.673026 14 H 4.234378 3.689561 3.723400 2.646452 2.395103 15 H 3.689756 2.464916 3.079608 2.645487 2.984795 16 C 3.942549 3.286824 2.600098 3.773622 4.035449 17 N 4.628272 4.063632 3.021634 4.871202 5.151818 18 N 2.125061 2.134231 2.136541 1.513510 2.134690 11 12 13 14 15 11 H 0.000000 12 H 1.786291 0.000000 13 C 2.672926 3.404194 0.000000 14 H 2.986805 3.643781 1.092843 0.000000 15 H 2.393982 3.643435 1.092861 1.776842 0.000000 16 C 4.034492 4.584650 1.460199 2.103554 2.103630 17 N 5.150451 5.605867 2.619847 3.171053 3.171052 18 N 2.134266 2.127043 1.524452 2.130582 2.130876 16 17 18 16 C 0.000000 17 N 1.159811 0.000000 18 N 2.474544 3.479258 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4678737 1.7522036 1.7357445 Standard basis: 6-31G(d,p) (6D, 7F) 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.6770948136 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.003739 0.011342 -0.000847 Rot= 0.999997 0.001890 0.000742 0.001293 Ang= 0.28 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=85137506. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -306.393748092 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000843560 0.000153091 -0.000026329 2 1 -0.000060946 0.000137437 -0.000180462 3 1 0.000107491 -0.000092907 -0.000055060 4 1 0.000069146 0.000125410 0.000222391 5 6 -0.000340584 -0.000258995 -0.000723561 6 1 0.000111113 0.000194358 -0.000081150 7 1 -0.000262666 0.000024733 0.000017346 8 1 0.000059307 -0.000126730 -0.000107648 9 6 -0.000015995 0.000546475 -0.000257376 10 1 0.000054219 0.000069640 0.000233766 11 1 -0.000241695 -0.000032564 0.000057361 12 1 0.000047145 0.000095323 -0.000145297 13 6 -0.000049491 0.001105583 -0.000583625 14 1 -0.000037436 -0.000554228 -0.000260628 15 1 0.000480443 -0.000368122 0.000053877 16 6 -0.000607709 0.000290726 0.000837867 17 7 0.000192591 -0.000442362 -0.000075964 18 7 -0.000348493 -0.000866869 0.001074488 ------------------------------------------------------------------- Cartesian Forces: Max 0.001105583 RMS 0.000385001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001445900 RMS 0.000294907 Search for a local minimum. Step number 3 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.70D-04 DEPred=-1.96D-04 R= 8.67D-01 TightC=F SS= 1.41D+00 RLast= 5.37D-02 DXNew= 8.4853D-01 1.6119D-01 Trust test= 8.67D-01 RLast= 5.37D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00231 0.04642 Eigenvalues --- 0.04763 0.04914 0.05044 0.05058 0.05488 Eigenvalues --- 0.05782 0.05816 0.05830 0.05870 0.05910 Eigenvalues --- 0.05916 0.06076 0.14248 0.14486 0.14946 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16025 0.16379 Eigenvalues --- 0.24398 0.27404 0.28519 0.28519 0.28872 Eigenvalues --- 0.31855 0.32170 0.34247 0.37221 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37259 0.37545 1.36561 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.44110500D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.89259 0.10741 Iteration 1 RMS(Cart)= 0.00517462 RMS(Int)= 0.00001487 Iteration 2 RMS(Cart)= 0.00001660 RMS(Int)= 0.00000312 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000312 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05977 -0.00020 -0.00014 -0.00024 -0.00038 2.05939 R2 2.05950 -0.00012 -0.00015 -0.00005 -0.00019 2.05931 R3 2.06133 -0.00026 -0.00019 -0.00032 -0.00050 2.06083 R4 2.86449 -0.00096 -0.00024 -0.00260 -0.00283 2.86166 R5 2.05979 -0.00020 -0.00014 -0.00023 -0.00038 2.05941 R6 2.06133 -0.00026 -0.00019 -0.00031 -0.00050 2.06083 R7 2.05968 -0.00014 -0.00015 -0.00008 -0.00023 2.05944 R8 2.86462 -0.00096 -0.00022 -0.00262 -0.00283 2.86179 R9 2.06120 -0.00024 -0.00016 -0.00032 -0.00047 2.06073 R10 2.06113 -0.00025 -0.00016 -0.00032 -0.00048 2.06065 R11 2.05962 -0.00018 -0.00018 -0.00011 -0.00030 2.05932 R12 2.86012 -0.00069 -0.00051 -0.00130 -0.00181 2.85831 R13 2.06517 0.00050 -0.00004 0.00145 0.00141 2.06659 R14 2.06521 0.00050 -0.00003 0.00144 0.00140 2.06661 R15 2.75938 -0.00006 0.00080 -0.00150 -0.00070 2.75867 R16 2.88080 0.00003 -0.00101 0.00178 0.00077 2.88156 R17 2.19172 -0.00048 -0.00014 -0.00007 -0.00022 2.19151 A1 1.92504 -0.00002 0.00059 -0.00102 -0.00042 1.92462 A2 1.92251 -0.00007 0.00073 -0.00123 -0.00050 1.92200 A3 1.88788 0.00022 -0.00040 0.00210 0.00171 1.88959 A4 1.92606 0.00001 0.00055 -0.00129 -0.00073 1.92533 A5 1.90262 -0.00015 -0.00082 0.00034 -0.00048 1.90214 A6 1.89901 0.00001 -0.00073 0.00122 0.00048 1.89949 A7 1.92230 -0.00007 0.00074 -0.00123 -0.00049 1.92180 A8 1.92466 -0.00001 0.00059 -0.00092 -0.00033 1.92434 A9 1.88772 0.00023 -0.00037 0.00209 0.00173 1.88945 A10 1.92571 0.00001 0.00054 -0.00133 -0.00079 1.92492 A11 1.89936 0.00002 -0.00072 0.00125 0.00053 1.89989 A12 1.90340 -0.00018 -0.00085 0.00025 -0.00059 1.90281 A13 1.92534 0.00000 0.00066 -0.00071 -0.00004 1.92530 A14 1.91951 -0.00002 0.00094 -0.00193 -0.00098 1.91853 A15 1.90291 0.00005 -0.00072 0.00155 0.00083 1.90373 A16 1.91993 -0.00002 0.00093 -0.00183 -0.00090 1.91903 A17 1.90236 0.00005 -0.00069 0.00154 0.00085 1.90321 A18 1.89332 -0.00006 -0.00121 0.00149 0.00028 1.89360 A19 1.89836 0.00004 0.00092 -0.00177 -0.00083 1.89753 A20 1.92216 0.00074 -0.00028 0.00398 0.00370 1.92586 A21 1.88227 -0.00004 0.00106 -0.00245 -0.00139 1.88088 A22 1.92225 0.00074 -0.00029 0.00397 0.00368 1.92593 A23 1.88265 -0.00003 0.00105 -0.00242 -0.00137 1.88128 A24 1.95464 -0.00145 -0.00236 -0.00159 -0.00396 1.95069 A25 1.91411 -0.00002 -0.00031 -0.00073 -0.00105 1.91306 A26 1.90905 0.00011 0.00003 0.00238 0.00241 1.91146 A27 1.92396 -0.00016 -0.00020 -0.00244 -0.00265 1.92131 A28 1.90874 0.00010 0.00009 0.00229 0.00238 1.91112 A29 1.92463 -0.00015 -0.00024 -0.00229 -0.00254 1.92209 A30 1.88301 0.00014 0.00065 0.00089 0.00155 1.88456 A31 3.12205 0.00019 0.00014 0.00314 0.00328 3.12532 A32 3.13045 0.00011 0.00009 0.00182 0.00191 3.13236 D1 -1.04256 -0.00013 -0.00001 0.00387 0.00386 -1.03870 D2 1.05067 0.00005 -0.00007 0.00770 0.00763 1.05830 D3 3.11837 0.00018 0.00062 0.00878 0.00940 3.12776 D4 1.05094 -0.00012 0.00000 0.00408 0.00408 1.05502 D5 -3.13902 0.00006 -0.00006 0.00790 0.00785 -3.13117 D6 -1.07132 0.00020 0.00064 0.00898 0.00962 -1.06171 D7 -3.13093 -0.00019 -0.00024 0.00344 0.00320 -3.12773 D8 -1.03770 -0.00001 -0.00030 0.00727 0.00696 -1.03073 D9 1.03000 0.00013 0.00039 0.00834 0.00874 1.03873 D10 1.04310 0.00014 -0.00027 -0.00274 -0.00301 1.04010 D11 -1.05031 -0.00004 -0.00017 -0.00662 -0.00679 -1.05710 D12 -3.11822 -0.00018 -0.00088 -0.00773 -0.00861 -3.12683 D13 3.13132 0.00020 0.00000 -0.00229 -0.00229 3.12903 D14 1.03791 0.00002 0.00009 -0.00617 -0.00607 1.03184 D15 -1.03000 -0.00012 -0.00061 -0.00728 -0.00790 -1.03790 D16 -1.05029 0.00012 -0.00027 -0.00301 -0.00329 -1.05357 D17 3.13948 -0.00006 -0.00018 -0.00689 -0.00707 3.13242 D18 1.07157 -0.00020 -0.00088 -0.00801 -0.00889 1.06268 D19 1.04209 -0.00008 0.00012 -0.00026 -0.00013 1.04196 D20 3.13861 0.00002 -0.00018 0.00171 0.00152 3.14014 D21 -1.05092 -0.00003 -0.00004 0.00079 0.00075 -1.05017 D22 -3.13846 -0.00002 0.00009 0.00074 0.00083 -3.13763 D23 -1.04194 0.00008 -0.00022 0.00270 0.00249 -1.03945 D24 1.05171 0.00004 -0.00007 0.00179 0.00172 1.05343 D25 -1.04809 -0.00005 0.00010 0.00030 0.00040 -1.04769 D26 1.04843 0.00005 -0.00020 0.00226 0.00206 1.05049 D27 -3.14111 0.00001 -0.00005 0.00135 0.00129 -3.13982 D28 -1.05845 -0.00011 0.00063 -0.00355 -0.00292 -1.06137 D29 3.10873 0.00012 0.00131 0.00045 0.00176 3.11049 D30 1.02513 0.00000 0.00095 -0.00154 -0.00060 1.02454 D31 -3.10602 -0.00012 -0.00160 0.00111 -0.00049 -3.10651 D32 1.06116 0.00012 -0.00092 0.00511 0.00419 1.06535 D33 -1.02244 0.00000 -0.00129 0.00312 0.00184 -1.02060 D34 1.05918 -0.00012 -0.00047 -0.00123 -0.00170 1.05748 D35 -1.05682 0.00012 0.00021 0.00278 0.00299 -1.05384 D36 -3.14043 0.00000 -0.00015 0.00078 0.00063 -3.13980 Item Value Threshold Converged? Maximum Force 0.001446 0.000450 NO RMS Force 0.000295 0.000300 YES Maximum Displacement 0.020002 0.001800 NO RMS Displacement 0.005177 0.001200 NO Predicted change in Energy=-1.671243D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.982951 0.867208 0.012255 2 1 0 -1.316858 0.342824 0.907326 3 1 0 -1.346447 1.894516 0.018783 4 1 0 -1.333520 0.347241 -0.879945 5 6 0 1.037719 1.582122 1.249873 6 1 0 0.666572 1.043228 2.121362 7 1 0 2.128183 1.573356 1.239949 8 1 0 0.668058 2.607311 1.254549 9 6 0 1.049049 -0.540510 -0.016893 10 1 0 0.679304 -1.039491 -0.913259 11 1 0 2.139342 -0.522041 -0.016420 12 1 0 0.685482 -1.055925 0.871767 13 6 0 1.044430 1.589426 -1.241663 14 1 0 0.683864 1.034580 -2.112341 15 1 0 2.137043 1.545773 -1.225469 16 6 0 0.592659 2.976323 -1.300941 17 7 0 0.223349 4.075277 -1.329306 18 7 0 0.531307 0.880469 0.007046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089782 0.000000 3 H 1.089741 1.788332 0.000000 4 H 1.090543 1.787354 1.789397 0.000000 5 C 2.475058 2.682766 2.701374 3.418162 0.000000 6 H 2.683327 2.428672 3.032783 3.673229 1.089793 7 H 3.418338 3.673303 3.696950 4.240365 1.090544 8 H 2.701312 3.031231 2.468486 3.697337 1.089810 9 C 2.472154 2.689234 3.415996 2.685069 2.471920 10 H 2.693542 3.034796 3.685210 2.444503 3.417668 11 H 3.417535 3.680573 4.241664 3.682675 2.691574 12 H 2.687168 2.442771 3.682584 3.018897 2.688183 13 C 2.490820 3.427514 2.719945 2.707122 2.491556 14 H 2.705586 3.687791 3.066487 2.461925 3.424836 15 H 3.424438 4.233832 3.715439 3.687909 2.708718 16 C 2.942006 3.931668 2.583043 3.286256 2.940838 17 N 3.680578 4.615839 3.006214 4.064975 3.678477 18 N 1.514325 2.124918 2.134101 2.132760 1.514394 6 7 8 9 10 6 H 0.000000 7 H 1.787241 0.000000 8 H 1.788218 1.789201 0.000000 9 C 2.688243 2.685631 3.416211 0.000000 10 H 3.680599 3.682734 4.242486 1.090489 0.000000 11 H 3.031374 2.443211 3.684139 1.090449 1.789912 12 H 2.443008 3.021600 3.683222 1.089747 1.785112 13 C 3.427980 2.707984 2.721915 2.456972 2.674392 14 H 4.233747 3.689740 3.716138 2.646728 2.395744 15 H 3.690001 2.465588 3.071688 2.645178 2.984304 16 C 3.931218 3.283637 2.583095 3.771629 4.035414 17 N 4.614854 4.060675 3.004830 4.869261 5.151878 18 N 2.124881 2.133110 2.134701 1.512552 2.134271 11 12 13 14 15 11 H 0.000000 12 H 1.785389 0.000000 13 C 2.675508 3.404895 0.000000 14 H 2.989041 3.643503 1.093591 0.000000 15 H 2.395341 3.643386 1.093604 1.777523 0.000000 16 C 4.034943 4.581299 1.459827 2.106432 2.106487 17 N 5.150732 5.602458 2.619411 3.173493 3.173547 18 N 2.133861 2.126296 1.524858 2.130452 2.130754 16 17 18 16 C 0.000000 17 N 1.159696 0.000000 18 N 2.471275 3.476705 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4765879 1.7560494 1.7393526 Standard basis: 6-31G(d,p) (6D, 7F) 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.8919093467 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.001082 -0.002266 -0.000549 Rot= 1.000000 -0.000688 -0.000226 -0.000365 Ang= -0.09 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=85137506. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -306.393764568 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000156190 -0.000064361 -0.000000229 2 1 -0.000007934 0.000009086 -0.000050138 3 1 0.000023711 -0.000072386 0.000031690 4 1 0.000012040 0.000029463 0.000046327 5 6 -0.000025478 -0.000125978 -0.000105078 6 1 0.000041708 0.000033381 -0.000022921 7 1 -0.000055963 0.000014348 0.000002145 8 1 0.000001272 -0.000079404 0.000019279 9 6 -0.000064488 0.000251170 -0.000031822 10 1 -0.000020317 0.000077130 0.000043575 11 1 -0.000063586 0.000066201 0.000015112 12 1 -0.000029690 0.000075254 0.000006054 13 6 0.000255753 0.000084217 -0.000465359 14 1 0.000037852 0.000018110 -0.000024270 15 1 -0.000000833 0.000003882 -0.000050404 16 6 -0.000088132 0.000296177 -0.000048743 17 7 0.000046230 -0.000210580 0.000036161 18 7 -0.000218335 -0.000405709 0.000598620 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598620 RMS 0.000148081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000629258 RMS 0.000101360 Search for a local minimum. Step number 4 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.65D-05 DEPred=-1.67D-05 R= 9.86D-01 TightC=F SS= 1.41D+00 RLast= 3.21D-02 DXNew= 8.4853D-01 9.6425D-02 Trust test= 9.86D-01 RLast= 3.21D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00249 0.04725 Eigenvalues --- 0.04872 0.04901 0.05044 0.05322 0.05517 Eigenvalues --- 0.05703 0.05817 0.05850 0.05866 0.05898 Eigenvalues --- 0.05899 0.06007 0.14238 0.14394 0.14576 Eigenvalues --- 0.15991 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16175 0.16367 Eigenvalues --- 0.23792 0.25455 0.28183 0.28519 0.28971 Eigenvalues --- 0.31855 0.32530 0.34647 0.37128 0.37223 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37245 0.37352 1.36253 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.73369399D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.96655 0.02177 0.01168 Iteration 1 RMS(Cart)= 0.00208544 RMS(Int)= 0.00000320 Iteration 2 RMS(Cart)= 0.00000330 RMS(Int)= 0.00000042 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05939 -0.00005 0.00000 -0.00016 -0.00016 2.05923 R2 2.05931 -0.00007 -0.00001 -0.00020 -0.00021 2.05910 R3 2.06083 -0.00006 0.00000 -0.00020 -0.00020 2.06063 R4 2.86166 -0.00018 0.00007 -0.00104 -0.00097 2.86069 R5 2.05941 -0.00005 0.00000 -0.00017 -0.00017 2.05924 R6 2.06083 -0.00006 0.00000 -0.00020 -0.00020 2.06063 R7 2.05944 -0.00008 -0.00001 -0.00021 -0.00022 2.05922 R8 2.86179 -0.00017 0.00007 -0.00102 -0.00095 2.86084 R9 2.06073 -0.00006 0.00000 -0.00022 -0.00022 2.06051 R10 2.06065 -0.00007 0.00000 -0.00023 -0.00023 2.06042 R11 2.05932 -0.00002 -0.00001 -0.00007 -0.00008 2.05925 R12 2.85831 -0.00050 0.00001 -0.00191 -0.00191 2.85640 R13 2.06659 0.00000 -0.00005 0.00024 0.00019 2.06678 R14 2.06661 0.00000 -0.00005 0.00025 0.00020 2.06681 R15 2.75867 0.00009 0.00011 0.00005 0.00016 2.75883 R16 2.88156 0.00063 -0.00014 0.00247 0.00234 2.88390 R17 2.19151 -0.00022 -0.00001 -0.00016 -0.00017 2.19134 A1 1.92462 -0.00002 0.00008 -0.00033 -0.00025 1.92437 A2 1.92200 -0.00002 0.00010 -0.00034 -0.00024 1.92176 A3 1.88959 0.00003 -0.00010 0.00057 0.00047 1.89006 A4 1.92533 0.00000 0.00008 -0.00019 -0.00010 1.92523 A5 1.90214 -0.00001 -0.00007 0.00003 -0.00004 1.90209 A6 1.89949 0.00001 -0.00010 0.00029 0.00019 1.89968 A7 1.92180 -0.00002 0.00010 -0.00034 -0.00024 1.92156 A8 1.92434 -0.00002 0.00007 -0.00034 -0.00026 1.92408 A9 1.88945 0.00004 -0.00010 0.00057 0.00047 1.88992 A10 1.92492 0.00000 0.00009 -0.00022 -0.00014 1.92479 A11 1.89989 0.00001 -0.00010 0.00029 0.00020 1.90008 A12 1.90281 0.00000 -0.00007 0.00006 -0.00001 1.90279 A13 1.92530 0.00008 0.00007 0.00046 0.00053 1.92583 A14 1.91853 0.00007 0.00014 -0.00002 0.00011 1.91865 A15 1.90373 -0.00006 -0.00011 -0.00005 -0.00016 1.90357 A16 1.91903 0.00007 0.00013 0.00004 0.00017 1.91919 A17 1.90321 -0.00006 -0.00010 -0.00005 -0.00015 1.90306 A18 1.89360 -0.00010 -0.00014 -0.00038 -0.00052 1.89308 A19 1.89753 -0.00006 0.00013 -0.00070 -0.00057 1.89696 A20 1.92586 -0.00001 -0.00015 0.00058 0.00043 1.92629 A21 1.88088 0.00006 0.00016 -0.00011 0.00005 1.88094 A22 1.92593 0.00000 -0.00015 0.00068 0.00052 1.92645 A23 1.88128 0.00006 0.00016 -0.00007 0.00009 1.88137 A24 1.95069 -0.00006 -0.00012 -0.00043 -0.00055 1.95014 A25 1.91306 0.00001 0.00000 0.00011 0.00012 1.91318 A26 1.91146 -0.00003 -0.00008 -0.00018 -0.00025 1.91120 A27 1.92131 0.00002 0.00007 0.00008 0.00015 1.92146 A28 1.91112 -0.00003 -0.00007 -0.00016 -0.00023 1.91090 A29 1.92209 0.00003 0.00006 0.00018 0.00023 1.92232 A30 1.88456 -0.00001 0.00002 -0.00004 -0.00003 1.88453 A31 3.12532 -0.00006 -0.00009 -0.00071 -0.00081 3.12452 A32 3.13236 -0.00004 -0.00005 -0.00039 -0.00045 3.13191 D1 -1.03870 0.00002 -0.00013 -0.00326 -0.00339 -1.04209 D2 1.05830 -0.00002 -0.00026 -0.00349 -0.00376 1.05454 D3 3.12776 -0.00003 -0.00025 -0.00361 -0.00385 3.12391 D4 1.05502 0.00002 -0.00014 -0.00331 -0.00345 1.05157 D5 -3.13117 -0.00002 -0.00027 -0.00354 -0.00381 -3.13498 D6 -1.06171 -0.00004 -0.00025 -0.00366 -0.00391 -1.06561 D7 -3.12773 0.00002 -0.00013 -0.00335 -0.00348 -3.13121 D8 -1.03073 -0.00002 -0.00027 -0.00358 -0.00385 -1.03458 D9 1.03873 -0.00003 -0.00025 -0.00369 -0.00394 1.03479 D10 1.04010 -0.00002 0.00007 0.00357 0.00364 1.04374 D11 -1.05710 0.00002 0.00021 0.00381 0.00402 -1.05308 D12 -3.12683 0.00003 0.00019 0.00386 0.00405 -3.12278 D13 3.12903 -0.00002 0.00008 0.00366 0.00374 3.13277 D14 1.03184 0.00002 0.00021 0.00391 0.00412 1.03596 D15 -1.03790 0.00003 0.00020 0.00395 0.00415 -1.03375 D16 -1.05357 -0.00002 0.00008 0.00361 0.00369 -1.04989 D17 3.13242 0.00003 0.00022 0.00385 0.00407 3.13648 D18 1.06268 0.00003 0.00020 0.00390 0.00410 1.06678 D19 1.04196 0.00000 0.00002 0.00004 0.00006 1.04202 D20 3.14014 -0.00002 -0.00007 -0.00002 -0.00009 3.14004 D21 -1.05017 -0.00001 -0.00003 0.00007 0.00004 -1.05013 D22 -3.13763 0.00002 -0.00002 0.00054 0.00052 -3.13711 D23 -1.03945 0.00000 -0.00011 0.00047 0.00036 -1.03909 D24 1.05343 0.00001 -0.00007 0.00056 0.00050 1.05392 D25 -1.04769 0.00001 0.00000 0.00033 0.00032 -1.04737 D26 1.05049 -0.00001 -0.00009 0.00026 0.00017 1.05066 D27 -3.13982 0.00000 -0.00005 0.00035 0.00030 -3.13951 D28 -1.06137 0.00002 0.00017 -0.00079 -0.00062 -1.06200 D29 3.11049 -0.00002 0.00008 -0.00110 -0.00102 3.10948 D30 1.02454 0.00000 0.00012 -0.00098 -0.00086 1.02368 D31 -3.10651 0.00002 -0.00016 0.00012 -0.00003 -3.10655 D32 1.06535 -0.00002 -0.00024 -0.00019 -0.00043 1.06493 D33 -1.02060 0.00000 -0.00020 -0.00007 -0.00027 -1.02087 D34 1.05748 0.00002 0.00001 -0.00040 -0.00040 1.05708 D35 -1.05384 -0.00003 -0.00008 -0.00072 -0.00079 -1.05463 D36 -3.13980 -0.00001 -0.00004 -0.00060 -0.00064 -3.14043 Item Value Threshold Converged? Maximum Force 0.000629 0.000450 NO RMS Force 0.000101 0.000300 YES Maximum Displacement 0.006938 0.001800 NO RMS Displacement 0.002085 0.001200 NO Predicted change in Energy=-2.093848D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.982437 0.867284 0.012378 2 1 0 -1.316914 0.340004 0.905429 3 1 0 -1.345721 1.894522 0.022454 4 1 0 -1.333190 0.350576 -0.881510 5 6 0 1.037698 1.581668 1.249718 6 1 0 0.669829 1.041029 2.121404 7 1 0 2.128060 1.576181 1.238061 8 1 0 0.665157 2.605681 1.256312 9 6 0 1.048185 -0.539864 -0.016103 10 1 0 0.678335 -1.038795 -0.912313 11 1 0 2.138361 -0.521641 -0.015013 12 1 0 0.683829 -1.054447 0.872667 13 6 0 1.045252 1.589259 -1.242624 14 1 0 0.685298 1.033722 -2.113242 15 1 0 2.137962 1.545486 -1.226243 16 6 0 0.592893 2.976041 -1.302178 17 7 0 0.222682 4.074615 -1.329819 18 7 0 0.531308 0.880366 0.007295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089697 0.000000 3 H 1.089631 1.788016 0.000000 4 H 1.090436 1.787045 1.789156 0.000000 5 C 2.474329 2.684113 2.699026 3.417431 0.000000 6 H 2.684801 2.432525 3.032570 3.675092 1.089703 7 H 3.417605 3.675136 3.694075 4.239686 1.090437 8 H 2.698882 3.030679 2.464098 3.694478 1.089694 9 C 2.470688 2.686462 3.414455 2.685658 2.470488 10 H 2.691905 3.030889 3.684419 2.444899 3.416189 11 H 3.416027 3.678120 4.240055 3.682831 2.689779 12 H 2.685068 2.438963 3.679450 3.019866 2.686353 13 C 2.491546 3.428498 2.722197 2.705869 2.492366 14 H 2.706900 3.688154 3.070377 2.461331 3.425483 15 H 3.425059 4.234782 3.717138 3.687214 2.709663 16 C 2.942207 3.933140 2.585064 3.283265 2.941820 17 N 3.679780 4.616710 3.006881 4.060810 3.678730 18 N 1.513811 2.124750 2.133537 2.132371 1.513893 6 7 8 9 10 6 H 0.000000 7 H 1.786930 0.000000 8 H 1.787887 1.788934 0.000000 9 C 2.685389 2.686393 3.414703 0.000000 10 H 3.678203 3.682922 4.240909 1.090373 0.000000 11 H 3.027012 2.443596 3.683305 1.090329 1.790048 12 H 2.439377 3.023164 3.680226 1.089707 1.785056 13 C 3.429021 2.706741 2.724384 2.457138 2.674024 14 H 4.234680 3.688774 3.718246 2.646857 2.395331 15 H 3.690072 2.464515 3.075100 2.645890 2.984556 16 C 3.933333 3.281640 2.586167 3.771322 4.034626 17 N 4.616657 4.057911 3.006929 4.868338 5.150621 18 N 2.124725 2.132735 2.134167 1.511543 2.133185 11 12 13 14 15 11 H 0.000000 12 H 1.785363 0.000000 13 C 2.675409 3.405035 0.000000 14 H 2.988831 3.643639 1.093692 0.000000 15 H 2.395848 3.644115 1.093709 1.777330 0.000000 16 C 4.034730 4.580726 1.459911 2.106886 2.107011 17 N 5.150156 5.600971 2.619392 3.174081 3.174196 18 N 2.132777 2.125002 1.526095 2.131645 2.131979 16 17 18 16 C 0.000000 17 N 1.159605 0.000000 18 N 2.471916 3.476542 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4774264 1.7563687 1.7394793 Standard basis: 6-31G(d,p) (6D, 7F) 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9130065993 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000002 -0.000093 0.000230 Rot= 1.000000 0.000094 -0.000004 -0.000003 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=85137506. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.393766410 A.U. after 8 cycles NFock= 8 Conv=0.25D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023647 0.000045467 -0.000058874 2 1 0.000016131 -0.000011717 0.000030209 3 1 -0.000024596 -0.000007394 -0.000001128 4 1 -0.000008972 -0.000018836 -0.000008996 5 6 0.000033454 0.000069121 -0.000034138 6 1 -0.000022652 -0.000021669 0.000005466 7 1 0.000018824 -0.000000221 0.000005717 8 1 0.000008837 0.000013054 0.000016359 9 6 0.000019664 0.000004241 -0.000027503 10 1 0.000009351 -0.000022224 -0.000008845 11 1 0.000018888 -0.000017254 -0.000006910 12 1 0.000010794 -0.000018193 0.000004172 13 6 0.000114606 -0.000009155 -0.000183754 14 1 -0.000016349 0.000049054 0.000074808 15 1 -0.000082140 0.000028072 0.000034011 16 6 0.000019306 -0.000034906 -0.000001529 17 7 -0.000017002 0.000006780 0.000012100 18 7 -0.000074498 -0.000054221 0.000148837 ------------------------------------------------------------------- Cartesian Forces: Max 0.000183754 RMS 0.000046589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000080483 RMS 0.000024127 Search for a local minimum. Step number 5 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.84D-06 DEPred=-2.09D-06 R= 8.80D-01 TightC=F SS= 1.41D+00 RLast= 1.69D-02 DXNew= 8.4853D-01 5.0652D-02 Trust test= 8.80D-01 RLast= 1.69D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00273 0.04654 Eigenvalues --- 0.04836 0.04901 0.05044 0.05332 0.05520 Eigenvalues --- 0.05761 0.05816 0.05859 0.05870 0.05894 Eigenvalues --- 0.05915 0.06207 0.13639 0.14258 0.14502 Eigenvalues --- 0.15996 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16072 0.16338 0.16517 Eigenvalues --- 0.22133 0.25689 0.28514 0.28550 0.30256 Eigenvalues --- 0.31856 0.32557 0.34907 0.37188 0.37223 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37233 Eigenvalues --- 0.37319 0.37467 1.36181 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.10733606D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.90030 0.11152 -0.00821 -0.00361 Iteration 1 RMS(Cart)= 0.00087901 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05923 0.00002 0.00002 0.00003 0.00005 2.05927 R2 2.05910 0.00000 0.00002 -0.00003 0.00000 2.05910 R3 2.06063 0.00002 0.00002 0.00001 0.00003 2.06066 R4 2.86069 0.00004 0.00007 -0.00002 0.00005 2.86074 R5 2.05924 0.00002 0.00002 0.00003 0.00005 2.05929 R6 2.06063 0.00002 0.00002 0.00001 0.00003 2.06066 R7 2.05922 0.00001 0.00002 -0.00002 0.00001 2.05923 R8 2.86084 0.00003 0.00007 -0.00004 0.00003 2.86087 R9 2.06051 0.00002 0.00002 0.00000 0.00002 2.06053 R10 2.06042 0.00002 0.00002 0.00000 0.00002 2.06045 R11 2.05925 0.00001 0.00001 0.00001 0.00002 2.05927 R12 2.85640 0.00007 0.00019 -0.00012 0.00006 2.85646 R13 2.06678 -0.00008 0.00000 -0.00021 -0.00021 2.06657 R14 2.06681 -0.00008 0.00000 -0.00021 -0.00021 2.06660 R15 2.75883 -0.00003 -0.00005 -0.00005 -0.00010 2.75873 R16 2.88390 0.00008 -0.00019 0.00064 0.00045 2.88435 R17 2.19134 0.00001 0.00002 -0.00002 -0.00001 2.19133 A1 1.92437 0.00000 0.00000 -0.00005 -0.00005 1.92432 A2 1.92176 0.00001 -0.00001 -0.00002 -0.00003 1.92173 A3 1.89006 -0.00004 -0.00001 -0.00022 -0.00023 1.88983 A4 1.92523 -0.00001 -0.00002 0.00002 0.00000 1.92523 A5 1.90209 0.00004 0.00003 0.00023 0.00025 1.90235 A6 1.89968 0.00001 0.00001 0.00005 0.00006 1.89975 A7 1.92156 0.00001 -0.00001 -0.00001 -0.00002 1.92155 A8 1.92408 0.00000 0.00000 -0.00005 -0.00005 1.92403 A9 1.88992 -0.00004 -0.00001 -0.00021 -0.00022 1.88970 A10 1.92479 -0.00001 -0.00001 0.00000 -0.00002 1.92477 A11 1.90008 0.00001 0.00001 0.00006 0.00007 1.90016 A12 1.90279 0.00004 0.00002 0.00021 0.00023 1.90302 A13 1.92583 -0.00002 -0.00008 -0.00002 -0.00010 1.92573 A14 1.91865 -0.00002 -0.00005 -0.00003 -0.00009 1.91856 A15 1.90357 0.00002 0.00005 0.00005 0.00010 1.90368 A16 1.91919 -0.00002 -0.00006 -0.00003 -0.00009 1.91911 A17 1.90306 0.00002 0.00005 0.00006 0.00011 1.90318 A18 1.89308 0.00002 0.00010 -0.00004 0.00006 1.89314 A19 1.89696 0.00004 0.00002 0.00036 0.00038 1.89734 A20 1.92629 0.00001 0.00001 0.00002 0.00003 1.92632 A21 1.88094 -0.00002 -0.00006 0.00001 -0.00005 1.88089 A22 1.92645 0.00001 0.00000 -0.00004 -0.00004 1.92640 A23 1.88137 -0.00002 -0.00006 -0.00003 -0.00010 1.88127 A24 1.95014 -0.00003 0.00009 -0.00029 -0.00021 1.94993 A25 1.91318 0.00002 -0.00001 0.00025 0.00024 1.91341 A26 1.91120 0.00000 0.00005 0.00004 0.00009 1.91129 A27 1.92146 0.00000 -0.00004 -0.00004 -0.00008 1.92138 A28 1.91090 0.00001 0.00005 0.00006 0.00011 1.91101 A29 1.92232 -0.00002 -0.00005 -0.00014 -0.00018 1.92214 A30 1.88453 -0.00001 0.00000 -0.00018 -0.00018 1.88435 A31 3.12452 -0.00003 0.00011 -0.00064 -0.00053 3.12399 A32 3.13191 -0.00001 0.00006 -0.00033 -0.00026 3.13164 D1 -1.04209 -0.00001 0.00038 0.00073 0.00111 -1.04098 D2 1.05454 0.00001 0.00047 0.00098 0.00145 1.05599 D3 3.12391 0.00000 0.00047 0.00076 0.00124 3.12515 D4 1.05157 -0.00001 0.00039 0.00067 0.00106 1.05263 D5 -3.13498 0.00001 0.00047 0.00092 0.00140 -3.13359 D6 -1.06561 0.00000 0.00048 0.00070 0.00118 -1.06443 D7 -3.13121 0.00000 0.00039 0.00085 0.00125 -3.12996 D8 -1.03458 0.00002 0.00048 0.00111 0.00158 -1.03299 D9 1.03479 0.00001 0.00048 0.00089 0.00137 1.03616 D10 1.04374 0.00000 -0.00039 -0.00072 -0.00111 1.04262 D11 -1.05308 -0.00001 -0.00048 -0.00096 -0.00144 -1.05452 D12 -3.12278 0.00000 -0.00048 -0.00070 -0.00118 -3.12396 D13 3.13277 0.00000 -0.00040 -0.00082 -0.00122 3.13155 D14 1.03596 -0.00002 -0.00049 -0.00106 -0.00155 1.03441 D15 -1.03375 -0.00001 -0.00049 -0.00080 -0.00129 -1.03504 D16 -1.04989 0.00001 -0.00040 -0.00066 -0.00106 -1.05095 D17 3.13648 -0.00001 -0.00048 -0.00090 -0.00139 3.13510 D18 1.06678 0.00000 -0.00048 -0.00064 -0.00113 1.06565 D19 1.04202 -0.00001 -0.00001 -0.00054 -0.00055 1.04147 D20 3.14004 0.00001 0.00003 -0.00017 -0.00014 3.13990 D21 -1.05013 0.00000 0.00001 -0.00041 -0.00040 -1.05053 D22 -3.13711 -0.00001 -0.00004 -0.00050 -0.00054 -3.13765 D23 -1.03909 0.00001 0.00000 -0.00013 -0.00013 -1.03922 D24 1.05392 -0.00001 -0.00003 -0.00036 -0.00039 1.05353 D25 -1.04737 -0.00001 -0.00003 -0.00051 -0.00054 -1.04791 D26 1.05066 0.00001 0.00001 -0.00015 -0.00013 1.05052 D27 -3.13951 0.00000 -0.00001 -0.00038 -0.00039 -3.13991 D28 -1.06200 0.00002 0.00001 0.00109 0.00110 -1.06090 D29 3.10948 0.00001 0.00008 0.00089 0.00097 3.11045 D30 1.02368 0.00002 0.00005 0.00100 0.00105 1.02473 D31 -3.10655 -0.00001 0.00005 0.00068 0.00073 -3.10582 D32 1.06493 -0.00002 0.00012 0.00048 0.00061 1.06553 D33 -1.02087 -0.00002 0.00009 0.00059 0.00068 -1.02019 D34 1.05708 0.00001 0.00004 0.00094 0.00097 1.05806 D35 -1.05463 0.00000 0.00011 0.00074 0.00085 -1.05378 D36 -3.14043 0.00000 0.00008 0.00085 0.00093 -3.13950 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.003192 0.001800 NO RMS Displacement 0.000879 0.001200 YES Predicted change in Energy=-1.811373D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.982607 0.866988 0.012185 2 1 0 -1.316900 0.340799 0.905977 3 1 0 -1.346318 1.894086 0.020884 4 1 0 -1.333208 0.348909 -0.880991 5 6 0 1.037608 1.581927 1.249557 6 1 0 0.668751 1.041962 2.121273 7 1 0 2.127987 1.575424 1.238523 8 1 0 0.666030 2.606296 1.255610 9 6 0 1.048407 -0.539820 -0.016169 10 1 0 0.678394 -1.039016 -0.912178 11 1 0 2.138592 -0.521441 -0.015483 12 1 0 0.684538 -1.054486 0.872767 13 6 0 1.045137 1.589286 -1.242836 14 1 0 0.684426 1.034252 -2.113321 15 1 0 2.137717 1.545025 -1.226664 16 6 0 0.593459 2.976265 -1.301643 17 7 0 0.223408 4.074918 -1.328130 18 7 0 0.531165 0.880311 0.007314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089721 0.000000 3 H 1.089629 1.788003 0.000000 4 H 1.090453 1.787060 1.789168 0.000000 5 C 2.474570 2.683682 2.700034 3.417650 0.000000 6 H 2.684373 2.431334 3.032862 3.674473 1.089728 7 H 3.417833 3.674525 3.695265 4.239876 1.090454 8 H 2.699871 3.030962 2.466036 3.695648 1.089697 9 C 2.470816 2.687103 3.414671 2.685115 2.470625 10 H 2.691881 3.031629 3.684175 2.444146 3.416354 11 H 3.416195 3.678719 4.240364 3.682391 2.690102 12 H 2.685523 2.440016 3.680239 3.019350 2.686503 13 C 2.491693 3.428605 2.721937 2.706656 2.492415 14 H 2.706427 3.688135 3.068886 2.461540 3.425439 15 H 3.425041 4.234702 3.717085 3.687480 2.709847 16 C 2.942648 3.933031 2.585134 3.285117 2.941100 17 N 3.679909 4.615996 3.006643 4.062774 3.677281 18 N 1.513838 2.124620 2.133744 2.132453 1.513908 6 7 8 9 10 6 H 0.000000 7 H 1.786953 0.000000 8 H 1.787882 1.788941 0.000000 9 C 2.686044 2.685890 3.414921 0.000000 10 H 3.678640 3.682680 4.241198 1.090384 0.000000 11 H 3.028265 2.443253 3.683322 1.090341 1.790007 12 H 2.440105 3.022209 3.680793 1.089720 1.785023 13 C 3.429061 2.707378 2.724016 2.457196 2.674285 14 H 4.234630 3.689389 3.717709 2.647306 2.396084 15 H 3.690477 2.465393 3.074711 2.645463 2.984258 16 C 3.932373 3.281703 2.584896 3.771243 4.035019 17 N 4.614709 4.057413 3.004742 4.868025 5.150956 18 N 2.124591 2.132815 2.134352 1.511576 2.133297 11 12 13 14 15 11 H 0.000000 12 H 1.785329 0.000000 13 C 2.675295 3.405192 0.000000 14 H 2.989265 3.644111 1.093581 0.000000 15 H 2.395254 3.643734 1.093596 1.777388 0.000000 16 C 4.034302 4.580754 1.459858 2.106777 2.106847 17 N 5.149513 5.600658 2.619329 3.174068 3.174151 18 N 2.132897 2.125081 1.526331 2.131731 2.132032 16 17 18 16 C 0.000000 17 N 1.159602 0.000000 18 N 2.471897 3.476153 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4767987 1.7565598 1.7396907 Standard basis: 6-31G(d,p) (6D, 7F) 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9117567284 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000015 0.000047 -0.000272 Rot= 1.000000 -0.000101 0.000024 0.000032 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=85137506. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.393766581 A.U. after 7 cycles NFock= 7 Conv=0.81D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011885 0.000004195 -0.000009365 2 1 0.000002451 -0.000009287 0.000011249 3 1 0.000000797 0.000004262 0.000006345 4 1 0.000005335 -0.000007489 -0.000004899 5 6 0.000008478 0.000013138 0.000011115 6 1 -0.000002616 -0.000008458 0.000005794 7 1 0.000006914 -0.000000989 -0.000007408 8 1 -0.000007718 0.000000681 0.000000602 9 6 0.000004718 -0.000010979 -0.000000095 10 1 0.000004537 -0.000003725 -0.000007978 11 1 0.000009690 0.000000554 -0.000002094 12 1 0.000004285 -0.000009141 0.000003876 13 6 0.000039338 -0.000006137 -0.000060234 14 1 -0.000014908 0.000005224 0.000017664 15 1 -0.000014044 0.000009479 0.000018384 16 6 -0.000013926 -0.000014966 0.000003017 17 7 -0.000010893 0.000019279 -0.000002436 18 7 -0.000010552 0.000014358 0.000016462 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060234 RMS 0.000013365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029304 RMS 0.000007708 Search for a local minimum. Step number 6 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.71D-07 DEPred=-1.81D-07 R= 9.46D-01 Trust test= 9.46D-01 RLast= 6.30D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00229 0.00230 0.00234 0.00344 0.04475 Eigenvalues --- 0.04876 0.05005 0.05053 0.05340 0.05586 Eigenvalues --- 0.05734 0.05805 0.05815 0.05869 0.05893 Eigenvalues --- 0.05908 0.06011 0.12713 0.14352 0.14547 Eigenvalues --- 0.15645 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16052 0.16148 0.17151 Eigenvalues --- 0.21875 0.25753 0.28516 0.28700 0.29796 Eigenvalues --- 0.31855 0.32142 0.33670 0.37194 0.37204 Eigenvalues --- 0.37227 0.37230 0.37230 0.37230 0.37232 Eigenvalues --- 0.37250 0.37350 1.36482 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.30221321D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.93988 0.05082 0.00639 0.00400 -0.00109 Iteration 1 RMS(Cart)= 0.00062046 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05927 0.00001 0.00000 0.00003 0.00003 2.05931 R2 2.05910 0.00001 0.00000 0.00001 0.00001 2.05911 R3 2.06066 0.00001 0.00000 0.00001 0.00002 2.06068 R4 2.86074 0.00001 0.00002 0.00000 0.00001 2.86075 R5 2.05929 0.00001 0.00000 0.00003 0.00003 2.05932 R6 2.06066 0.00001 0.00000 0.00002 0.00002 2.06068 R7 2.05923 0.00000 0.00000 0.00000 0.00001 2.05924 R8 2.86087 0.00001 0.00002 0.00001 0.00003 2.86090 R9 2.06053 0.00001 0.00000 0.00002 0.00002 2.06055 R10 2.06045 0.00001 0.00000 0.00001 0.00002 2.06046 R11 2.05927 0.00001 0.00000 0.00002 0.00002 2.05930 R12 2.85646 0.00003 0.00002 0.00007 0.00009 2.85656 R13 2.06657 -0.00001 0.00001 -0.00008 -0.00007 2.06650 R14 2.06660 -0.00001 0.00001 -0.00008 -0.00007 2.06653 R15 2.75873 0.00001 0.00000 0.00001 0.00001 2.75874 R16 2.88435 0.00002 -0.00004 0.00021 0.00017 2.88452 R17 2.19133 0.00002 0.00000 0.00001 0.00001 2.19134 A1 1.92432 0.00000 0.00000 0.00000 0.00000 1.92432 A2 1.92173 0.00001 0.00000 0.00003 0.00002 1.92175 A3 1.88983 0.00000 0.00001 -0.00007 -0.00006 1.88976 A4 1.92523 0.00001 0.00000 0.00005 0.00005 1.92528 A5 1.90235 -0.00001 -0.00001 0.00002 0.00001 1.90236 A6 1.89975 -0.00001 0.00000 -0.00003 -0.00003 1.89972 A7 1.92155 0.00001 0.00000 0.00002 0.00002 1.92156 A8 1.92403 0.00000 0.00000 0.00000 0.00000 1.92403 A9 1.88970 0.00000 0.00001 -0.00007 -0.00007 1.88963 A10 1.92477 0.00001 0.00000 0.00005 0.00004 1.92482 A11 1.90016 -0.00001 0.00000 -0.00004 -0.00004 1.90012 A12 1.90302 0.00000 0.00000 0.00004 0.00004 1.90306 A13 1.92573 0.00000 -0.00001 -0.00004 -0.00005 1.92568 A14 1.91856 0.00000 0.00000 -0.00003 -0.00003 1.91853 A15 1.90368 0.00000 0.00000 0.00002 0.00002 1.90370 A16 1.91911 0.00000 0.00000 -0.00003 -0.00003 1.91908 A17 1.90318 0.00000 0.00000 0.00003 0.00003 1.90320 A18 1.89314 0.00001 0.00001 0.00005 0.00006 1.89320 A19 1.89734 0.00002 -0.00002 0.00028 0.00025 1.89759 A20 1.92632 0.00000 -0.00001 -0.00002 -0.00003 1.92629 A21 1.88089 -0.00002 0.00000 -0.00012 -0.00012 1.88076 A22 1.92640 0.00001 -0.00001 0.00007 0.00006 1.92646 A23 1.88127 -0.00002 0.00000 -0.00008 -0.00008 1.88119 A24 1.94993 0.00000 0.00005 -0.00013 -0.00007 1.94986 A25 1.91341 0.00000 -0.00001 0.00007 0.00006 1.91347 A26 1.91129 0.00000 -0.00001 0.00004 0.00003 1.91132 A27 1.92138 0.00000 0.00001 -0.00008 -0.00007 1.92131 A28 1.91101 0.00000 -0.00001 0.00004 0.00002 1.91103 A29 1.92214 0.00001 0.00002 0.00000 0.00002 1.92217 A30 1.88435 0.00000 0.00000 -0.00007 -0.00007 1.88428 A31 3.12399 0.00001 0.00003 0.00004 0.00007 3.12406 A32 3.13164 0.00000 0.00001 0.00000 0.00001 3.13165 D1 -1.04098 0.00000 -0.00005 -0.00004 -0.00009 -1.04106 D2 1.05599 0.00000 -0.00007 0.00008 0.00000 1.05599 D3 3.12515 0.00000 -0.00007 -0.00004 -0.00011 3.12504 D4 1.05263 0.00000 -0.00004 -0.00007 -0.00011 1.05252 D5 -3.13359 0.00000 -0.00007 0.00005 -0.00003 -3.13361 D6 -1.06443 -0.00001 -0.00007 -0.00007 -0.00014 -1.06457 D7 -3.12996 0.00000 -0.00005 -0.00001 -0.00006 -3.13002 D8 -1.03299 0.00000 -0.00008 0.00010 0.00003 -1.03297 D9 1.03616 0.00000 -0.00008 -0.00001 -0.00009 1.03608 D10 1.04262 0.00000 0.00004 0.00021 0.00026 1.04288 D11 -1.05452 0.00000 0.00007 0.00009 0.00016 -1.05435 D12 -3.12396 0.00000 0.00007 0.00016 0.00023 -3.12373 D13 3.13155 0.00000 0.00005 0.00017 0.00022 3.13177 D14 1.03441 0.00000 0.00007 0.00005 0.00013 1.03453 D15 -1.03504 0.00000 0.00007 0.00012 0.00019 -1.03485 D16 -1.05095 0.00000 0.00004 0.00023 0.00027 -1.05067 D17 3.13510 0.00000 0.00007 0.00011 0.00018 3.13528 D18 1.06565 0.00000 0.00006 0.00018 0.00024 1.06590 D19 1.04147 0.00000 0.00003 0.00020 0.00024 1.04170 D20 3.13990 0.00000 0.00001 0.00034 0.00035 3.14025 D21 -1.05053 0.00001 0.00002 0.00032 0.00035 -1.05018 D22 -3.13765 0.00000 0.00002 0.00018 0.00021 -3.13745 D23 -1.03922 0.00000 0.00000 0.00032 0.00032 -1.03890 D24 1.05353 0.00000 0.00001 0.00030 0.00032 1.05385 D25 -1.04791 0.00000 0.00003 0.00019 0.00022 -1.04769 D26 1.05052 0.00000 0.00000 0.00033 0.00033 1.05086 D27 -3.13991 0.00000 0.00002 0.00031 0.00033 -3.13958 D28 -1.06090 0.00000 -0.00006 -0.00086 -0.00092 -1.06182 D29 3.11045 0.00000 -0.00007 -0.00090 -0.00097 3.10948 D30 1.02473 0.00000 -0.00006 -0.00090 -0.00097 1.02376 D31 -3.10582 -0.00001 -0.00003 -0.00108 -0.00111 -3.10693 D32 1.06553 -0.00001 -0.00004 -0.00112 -0.00116 1.06437 D33 -1.02019 -0.00001 -0.00003 -0.00113 -0.00116 -1.02135 D34 1.05806 -0.00001 -0.00005 -0.00104 -0.00109 1.05697 D35 -1.05378 -0.00001 -0.00005 -0.00108 -0.00113 -1.05491 D36 -3.13950 -0.00001 -0.00005 -0.00108 -0.00113 -3.14064 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002745 0.001800 NO RMS Displacement 0.000620 0.001200 YES Predicted change in Energy=-3.181456D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.982529 0.867387 0.012215 2 1 0 -1.316936 0.341110 0.905933 3 1 0 -1.346020 1.894569 0.021092 4 1 0 -1.333169 0.349506 -0.881071 5 6 0 1.037879 1.581758 1.249745 6 1 0 0.669058 1.041611 2.121385 7 1 0 2.128267 1.575150 1.238567 8 1 0 0.666355 2.606149 1.256055 9 6 0 1.048234 -0.539909 -0.016262 10 1 0 0.678380 -1.038832 -0.912501 11 1 0 2.138433 -0.521779 -0.015298 12 1 0 0.684055 -1.054782 0.872443 13 6 0 1.045389 1.589350 -1.242755 14 1 0 0.685307 1.033823 -2.113139 15 1 0 2.137953 1.545832 -1.225932 16 6 0 0.592722 2.975987 -1.302126 17 7 0 0.221955 4.074392 -1.329110 18 7 0 0.531253 0.880364 0.007432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089738 0.000000 3 H 1.089637 1.788023 0.000000 4 H 1.090463 1.787098 1.789214 0.000000 5 C 2.474642 2.683760 2.700077 3.417702 0.000000 6 H 2.684529 2.431501 3.033036 3.674597 1.089745 7 H 3.417882 3.674632 3.695260 4.239882 1.090465 8 H 2.699861 3.030912 2.465996 3.695652 1.089701 9 C 2.470889 2.687130 3.414753 2.685150 2.470698 10 H 2.692097 3.031869 3.684378 2.444340 3.416436 11 H 3.416276 3.678697 4.240457 3.682488 2.690059 12 H 2.685559 2.440000 3.680309 3.019275 2.686799 13 C 2.491712 3.428635 2.722004 2.706578 2.492523 14 H 2.706752 3.688310 3.069548 2.461814 3.425424 15 H 3.425011 4.234673 3.716821 3.687656 2.709323 16 C 2.941956 3.932544 2.584395 3.284014 2.941783 17 N 3.678969 4.615301 3.005532 4.061272 3.678240 18 N 1.513844 2.124594 2.133765 2.132443 1.513924 6 7 8 9 10 6 H 0.000000 7 H 1.786987 0.000000 8 H 1.787899 1.788980 0.000000 9 C 2.685985 2.685990 3.415011 0.000000 10 H 3.678695 3.682685 4.241305 1.090395 0.000000 11 H 3.027980 2.443234 3.683379 1.090350 1.789992 12 H 2.440276 3.022638 3.681017 1.089732 1.785024 13 C 3.429152 2.707357 2.724261 2.457242 2.674155 14 H 4.234563 3.689052 3.718069 2.646742 2.395303 15 H 3.690044 2.464693 3.074106 2.645961 2.984809 16 C 3.932947 3.282585 2.585826 3.771269 4.034591 17 N 4.615580 4.058719 3.006045 4.868068 5.150432 18 N 2.124568 2.132809 2.134396 1.511624 2.133363 11 12 13 14 15 11 H 0.000000 12 H 1.785326 0.000000 13 C 2.675493 3.405298 0.000000 14 H 2.988713 3.643621 1.093544 0.000000 15 H 2.395966 3.644200 1.093559 1.777489 0.000000 16 C 4.034788 4.580851 1.459862 2.106732 2.106866 17 N 5.150124 5.600785 2.619339 3.174029 3.174162 18 N 2.132967 2.125178 1.526422 2.131691 2.132023 16 17 18 16 C 0.000000 17 N 1.159608 0.000000 18 N 2.471914 3.476180 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4766146 1.7565272 1.7396621 Standard basis: 6-31G(d,p) (6D, 7F) 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9076260650 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000103 -0.000168 0.000235 Rot= 1.000000 0.000068 -0.000044 -0.000070 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=85137506. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.393766592 A.U. after 7 cycles NFock= 7 Conv=0.45D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008016 -0.000014153 0.000012321 2 1 0.000000365 -0.000005532 -0.000000095 3 1 0.000003086 -0.000004909 0.000003551 4 1 0.000002837 -0.000002794 0.000001383 5 6 0.000000859 -0.000005385 0.000003997 6 1 0.000003048 0.000001822 0.000001574 7 1 -0.000001628 0.000000796 -0.000002728 8 1 -0.000006860 0.000001372 -0.000005413 9 6 0.000003121 -0.000005384 0.000004985 10 1 0.000001224 0.000003385 -0.000001000 11 1 0.000004743 0.000007436 -0.000003406 12 1 0.000004734 0.000002303 0.000001136 13 6 -0.000006131 -0.000001278 0.000005179 14 1 -0.000007094 -0.000002450 -0.000006466 15 1 0.000006112 0.000003292 -0.000000346 16 6 0.000004054 0.000003521 0.000005581 17 7 -0.000008609 0.000005872 -0.000000410 18 7 0.000004157 0.000012086 -0.000019844 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019844 RMS 0.000005766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011167 RMS 0.000003904 Search for a local minimum. Step number 7 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.09D-08 DEPred=-3.18D-08 R= 3.44D-01 Trust test= 3.44D-01 RLast= 3.44D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00290 0.00474 0.04385 Eigenvalues --- 0.04988 0.05011 0.05049 0.05378 0.05472 Eigenvalues --- 0.05776 0.05793 0.05816 0.05869 0.05895 Eigenvalues --- 0.05920 0.05949 0.11560 0.14543 0.14721 Eigenvalues --- 0.15350 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16034 0.16066 0.16173 0.17353 Eigenvalues --- 0.21692 0.25768 0.28528 0.28644 0.29754 Eigenvalues --- 0.31855 0.32379 0.33226 0.37068 0.37201 Eigenvalues --- 0.37227 0.37230 0.37230 0.37230 0.37245 Eigenvalues --- 0.37288 0.37362 1.36361 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.26648997D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.59924 0.41726 -0.01360 -0.00805 0.00514 Iteration 1 RMS(Cart)= 0.00037643 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05931 0.00000 -0.00001 0.00001 0.00000 2.05931 R2 2.05911 0.00000 -0.00001 0.00000 0.00000 2.05911 R3 2.06068 0.00000 0.00000 0.00000 0.00000 2.06068 R4 2.86075 0.00000 0.00001 0.00000 0.00001 2.86076 R5 2.05932 0.00000 -0.00001 0.00001 0.00000 2.05932 R6 2.06068 0.00000 -0.00001 0.00000 0.00000 2.06068 R7 2.05924 0.00000 0.00000 0.00001 0.00001 2.05924 R8 2.86090 0.00000 0.00000 0.00000 0.00000 2.86090 R9 2.06055 0.00000 -0.00001 0.00001 0.00000 2.06055 R10 2.06046 0.00000 0.00000 0.00001 0.00000 2.06047 R11 2.05930 0.00000 -0.00001 0.00001 0.00000 2.05930 R12 2.85656 0.00000 -0.00003 0.00005 0.00002 2.85657 R13 2.06650 0.00001 0.00002 -0.00001 0.00001 2.06651 R14 2.06653 0.00001 0.00002 -0.00001 0.00001 2.06654 R15 2.75874 0.00001 0.00000 0.00002 0.00002 2.75876 R16 2.88452 0.00000 -0.00006 0.00006 0.00000 2.88452 R17 2.19134 0.00001 0.00000 0.00001 0.00000 2.19135 A1 1.92432 0.00000 0.00000 0.00001 0.00001 1.92433 A2 1.92175 0.00000 -0.00001 0.00002 0.00001 1.92176 A3 1.88976 0.00000 0.00001 0.00000 0.00001 1.88978 A4 1.92528 0.00000 -0.00002 0.00003 0.00002 1.92530 A5 1.90236 -0.00001 0.00000 -0.00003 -0.00003 1.90233 A6 1.89972 0.00000 0.00001 -0.00003 -0.00002 1.89970 A7 1.92156 0.00000 -0.00001 0.00002 0.00001 1.92158 A8 1.92403 0.00000 0.00000 0.00001 0.00001 1.92404 A9 1.88963 0.00001 0.00002 0.00001 0.00002 1.88965 A10 1.92482 0.00001 -0.00001 0.00004 0.00002 1.92484 A11 1.90012 0.00000 0.00001 -0.00003 -0.00002 1.90010 A12 1.90306 -0.00001 -0.00001 -0.00004 -0.00005 1.90302 A13 1.92568 0.00000 0.00002 -0.00002 0.00000 1.92568 A14 1.91853 0.00000 0.00002 0.00000 0.00001 1.91855 A15 1.90370 0.00000 -0.00001 0.00000 -0.00001 1.90369 A16 1.91908 0.00000 0.00002 -0.00001 0.00001 1.91909 A17 1.90320 0.00000 -0.00001 0.00000 -0.00002 1.90319 A18 1.89320 0.00000 -0.00003 0.00003 0.00000 1.89320 A19 1.89759 0.00000 -0.00009 0.00013 0.00004 1.89763 A20 1.92629 0.00000 -0.00001 0.00003 0.00002 1.92631 A21 1.88076 0.00000 0.00006 -0.00006 -0.00001 1.88076 A22 1.92646 -0.00001 -0.00004 0.00001 -0.00003 1.92643 A23 1.88119 0.00000 0.00004 -0.00007 -0.00003 1.88116 A24 1.94986 0.00001 0.00005 -0.00004 0.00001 1.94987 A25 1.91347 0.00000 -0.00002 0.00000 -0.00002 1.91346 A26 1.91132 -0.00001 -0.00002 0.00001 -0.00002 1.91131 A27 1.92131 0.00001 0.00004 0.00001 0.00005 1.92136 A28 1.91103 0.00000 -0.00002 0.00001 -0.00001 1.91102 A29 1.92217 0.00000 0.00000 -0.00001 -0.00001 1.92216 A30 1.88428 0.00000 0.00002 -0.00002 0.00000 1.88428 A31 3.12406 0.00000 -0.00006 0.00012 0.00007 3.12413 A32 3.13165 0.00000 -0.00002 0.00006 0.00004 3.13169 D1 -1.04106 0.00000 0.00002 -0.00027 -0.00025 -1.04131 D2 1.05599 0.00000 -0.00003 -0.00026 -0.00029 1.05570 D3 3.12504 0.00000 0.00000 -0.00027 -0.00026 3.12477 D4 1.05252 0.00000 0.00003 -0.00028 -0.00025 1.05227 D5 -3.13361 0.00000 -0.00002 -0.00027 -0.00029 -3.13390 D6 -1.06457 0.00000 0.00001 -0.00028 -0.00026 -1.06483 D7 -3.13002 0.00000 0.00002 -0.00028 -0.00026 -3.13028 D8 -1.03297 0.00000 -0.00003 -0.00026 -0.00029 -1.03326 D9 1.03608 0.00000 0.00000 -0.00027 -0.00027 1.03581 D10 1.04288 -0.00001 -0.00010 0.00007 -0.00002 1.04286 D11 -1.05435 0.00000 -0.00004 0.00006 0.00002 -1.05434 D12 -3.12373 0.00000 -0.00005 0.00008 0.00003 -3.12371 D13 3.13177 0.00000 -0.00009 0.00008 -0.00001 3.13176 D14 1.03453 0.00000 -0.00003 0.00007 0.00003 1.03457 D15 -1.03485 0.00000 -0.00004 0.00009 0.00004 -1.03480 D16 -1.05067 0.00000 -0.00010 0.00008 -0.00002 -1.05069 D17 3.13528 0.00000 -0.00005 0.00007 0.00002 3.13530 D18 1.06590 0.00000 -0.00006 0.00009 0.00003 1.06593 D19 1.04170 0.00000 -0.00010 0.00001 -0.00010 1.04161 D20 3.14025 0.00000 -0.00015 0.00002 -0.00014 3.14011 D21 -1.05018 0.00000 -0.00015 0.00000 -0.00015 -1.05034 D22 -3.13745 0.00000 -0.00009 -0.00002 -0.00011 -3.13756 D23 -1.03890 0.00000 -0.00014 -0.00001 -0.00015 -1.03905 D24 1.05385 -0.00001 -0.00014 -0.00003 -0.00017 1.05369 D25 -1.04769 0.00000 -0.00010 -0.00001 -0.00011 -1.04780 D26 1.05086 0.00000 -0.00015 0.00000 -0.00014 1.05071 D27 -3.13958 -0.00001 -0.00014 -0.00002 -0.00016 -3.13974 D28 -1.06182 0.00000 0.00040 0.00024 0.00064 -1.06118 D29 3.10948 0.00000 0.00039 0.00024 0.00063 3.11011 D30 1.02376 0.00000 0.00041 0.00024 0.00065 1.02441 D31 -3.10693 0.00000 0.00046 0.00015 0.00061 -3.10632 D32 1.06437 0.00000 0.00045 0.00015 0.00060 1.06497 D33 -1.02135 0.00000 0.00046 0.00015 0.00062 -1.02073 D34 1.05697 0.00001 0.00046 0.00021 0.00066 1.05763 D35 -1.05491 0.00001 0.00045 0.00021 0.00066 -1.05426 D36 -3.14064 0.00001 0.00046 0.00021 0.00068 -3.13996 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001815 0.001800 NO RMS Displacement 0.000376 0.001200 YES Predicted change in Energy=-1.392359D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.982608 0.867161 0.012211 2 1 0 -1.316930 0.340671 0.905839 3 1 0 -1.346211 1.894301 0.021288 4 1 0 -1.333182 0.349399 -0.881170 5 6 0 1.037719 1.581897 1.249645 6 1 0 0.668980 1.041780 2.121341 7 1 0 2.128107 1.575434 1.238440 8 1 0 0.666034 2.606234 1.255841 9 6 0 1.048335 -0.539873 -0.016178 10 1 0 0.678428 -1.038950 -0.912311 11 1 0 2.138533 -0.521588 -0.015360 12 1 0 0.684332 -1.054671 0.872644 13 6 0 1.045259 1.589296 -1.242847 14 1 0 0.684706 1.034029 -2.113209 15 1 0 2.137814 1.545337 -1.226286 16 6 0 0.593177 2.976150 -1.301897 17 7 0 0.222916 4.074732 -1.328702 18 7 0 0.531178 0.880348 0.007385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089740 0.000000 3 H 1.089636 1.788030 0.000000 4 H 1.090463 1.787104 1.789224 0.000000 5 C 2.474634 2.683881 2.699921 3.417689 0.000000 6 H 2.684523 2.431633 3.032821 3.674659 1.089747 7 H 3.417869 3.674716 3.695134 4.239862 1.090465 8 H 2.699817 3.031076 2.465785 3.695536 1.089704 9 C 2.470885 2.686997 3.414740 2.685263 2.470694 10 H 2.692032 3.031581 3.684390 2.444393 3.416429 11 H 3.416270 3.678631 4.240436 3.682534 2.690107 12 H 2.685604 2.439904 3.680264 3.019543 2.686727 13 C 2.491765 3.428681 2.722167 2.706499 2.492515 14 H 2.706509 3.688082 3.069327 2.461404 3.425430 15 H 3.425030 4.234671 3.717075 3.687437 2.709573 16 C 2.942416 3.932982 2.585041 3.284462 2.941416 17 N 3.679653 4.616006 3.006478 4.061999 3.677772 18 N 1.513851 2.124612 2.133748 2.132435 1.513923 6 7 8 9 10 6 H 0.000000 7 H 1.786995 0.000000 8 H 1.787908 1.788996 0.000000 9 C 2.685987 2.685981 3.414992 0.000000 10 H 3.678665 3.682703 4.241274 1.090396 0.000000 11 H 3.028069 2.443281 3.683405 1.090352 1.789998 12 H 2.440202 3.022538 3.680950 1.089734 1.785035 13 C 3.429158 2.707312 2.724228 2.457252 2.674229 14 H 4.234587 3.689184 3.717886 2.647061 2.395712 15 H 3.690211 2.464929 3.074507 2.645643 2.984448 16 C 3.932695 3.281969 2.585376 3.771293 4.034857 17 N 4.615254 4.057889 3.005446 4.868122 5.150788 18 N 2.124585 2.132796 2.134364 1.511632 2.133361 11 12 13 14 15 11 H 0.000000 12 H 1.785337 0.000000 13 C 2.675408 3.405310 0.000000 14 H 2.989069 3.643898 1.093550 0.000000 15 H 2.395522 3.643921 1.093565 1.777524 0.000000 16 C 4.034535 4.580879 1.459872 2.106760 2.106857 17 N 5.149817 5.600858 2.619353 3.174048 3.174140 18 N 2.132963 2.125189 1.526424 2.131692 2.132003 16 17 18 16 C 0.000000 17 N 1.159610 0.000000 18 N 2.471932 3.476240 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4766226 1.7564852 1.7396168 Standard basis: 6-31G(d,p) (6D, 7F) 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9060879199 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000082 0.000136 -0.000119 Rot= 1.000000 -0.000029 0.000029 0.000048 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=85137506. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.393766604 A.U. after 6 cycles NFock= 6 Conv=0.65D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001290 -0.000006532 0.000003779 2 1 0.000001595 -0.000002713 -0.000000349 3 1 -0.000000426 -0.000003226 0.000001062 4 1 0.000000386 -0.000003016 0.000003147 5 6 -0.000000524 -0.000003666 0.000003047 6 1 0.000003559 0.000001136 -0.000000682 7 1 -0.000001315 0.000003020 -0.000000408 8 1 -0.000001782 -0.000000934 -0.000000390 9 6 0.000002997 -0.000001345 0.000000063 10 1 0.000002578 0.000002368 -0.000001039 11 1 0.000002585 0.000005192 -0.000001995 12 1 0.000004479 0.000002757 -0.000001255 13 6 -0.000009435 0.000002235 0.000010341 14 1 -0.000001593 -0.000000507 -0.000004366 15 1 0.000002309 0.000004002 -0.000003043 16 6 -0.000004048 -0.000000342 -0.000002190 17 7 -0.000007708 -0.000000476 0.000001730 18 7 0.000005053 0.000002047 -0.000007453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010341 RMS 0.000003511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004663 RMS 0.000001478 Search for a local minimum. Step number 8 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -1.20D-08 DEPred=-1.39D-08 R= 8.59D-01 Trust test= 8.59D-01 RLast= 2.12D-03 DXMaxT set to 5.05D-01 ITU= 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00229 0.00232 0.00315 0.00529 0.04636 Eigenvalues --- 0.04920 0.05013 0.05053 0.05367 0.05618 Eigenvalues --- 0.05789 0.05795 0.05825 0.05869 0.05905 Eigenvalues --- 0.05924 0.05929 0.12738 0.14528 0.14965 Eigenvalues --- 0.15474 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16005 0.16033 0.16084 0.16383 0.16604 Eigenvalues --- 0.21770 0.25656 0.28625 0.28705 0.30392 Eigenvalues --- 0.31856 0.32532 0.33052 0.37196 0.37205 Eigenvalues --- 0.37230 0.37230 0.37230 0.37238 0.37273 Eigenvalues --- 0.37291 0.37402 1.36289 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-4.67421039D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.74712 0.14599 0.08206 0.02358 0.00125 Iteration 1 RMS(Cart)= 0.00006093 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05931 0.00000 -0.00001 0.00000 -0.00001 2.05931 R2 2.05911 0.00000 0.00000 0.00000 0.00000 2.05911 R3 2.06068 0.00000 0.00000 0.00000 0.00000 2.06067 R4 2.86076 0.00000 0.00000 0.00001 0.00000 2.86077 R5 2.05932 0.00000 -0.00001 0.00000 0.00000 2.05932 R6 2.06068 0.00000 0.00000 0.00000 0.00000 2.06068 R7 2.05924 0.00000 0.00000 0.00000 0.00000 2.05924 R8 2.86090 0.00000 0.00000 0.00001 0.00000 2.86090 R9 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R10 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R11 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R12 2.85657 0.00000 -0.00001 0.00000 -0.00001 2.85656 R13 2.06651 0.00000 0.00001 0.00000 0.00001 2.06652 R14 2.06654 0.00000 0.00001 0.00000 0.00001 2.06655 R15 2.75876 0.00000 0.00000 0.00000 0.00000 2.75876 R16 2.88452 0.00000 -0.00003 0.00001 -0.00003 2.88450 R17 2.19135 0.00000 0.00000 0.00000 0.00000 2.19135 A1 1.92433 0.00000 0.00000 0.00000 0.00000 1.92434 A2 1.92176 0.00000 0.00000 0.00000 0.00000 1.92176 A3 1.88978 0.00000 0.00001 0.00001 0.00002 1.88979 A4 1.92530 0.00000 -0.00001 0.00001 0.00000 1.92529 A5 1.90233 0.00000 0.00000 -0.00002 -0.00002 1.90231 A6 1.89970 0.00000 0.00001 0.00000 0.00001 1.89970 A7 1.92158 0.00000 0.00000 0.00000 0.00000 1.92157 A8 1.92404 0.00000 0.00000 0.00000 0.00000 1.92404 A9 1.88965 0.00000 0.00001 0.00001 0.00001 1.88966 A10 1.92484 0.00000 -0.00001 0.00001 0.00000 1.92484 A11 1.90010 0.00000 0.00001 0.00000 0.00001 1.90011 A12 1.90302 0.00000 0.00000 -0.00002 -0.00001 1.90300 A13 1.92568 0.00000 0.00001 0.00001 0.00001 1.92570 A14 1.91855 0.00000 0.00000 0.00001 0.00001 1.91856 A15 1.90369 0.00000 0.00000 -0.00001 -0.00001 1.90368 A16 1.91909 0.00000 0.00000 0.00001 0.00001 1.91910 A17 1.90319 0.00000 0.00000 -0.00001 -0.00001 1.90317 A18 1.89320 0.00000 -0.00001 -0.00001 -0.00002 1.89319 A19 1.89763 0.00000 -0.00005 0.00002 -0.00002 1.89761 A20 1.92631 0.00000 0.00000 -0.00001 -0.00001 1.92630 A21 1.88076 0.00000 0.00002 0.00000 0.00001 1.88077 A22 1.92643 0.00000 0.00000 -0.00001 -0.00001 1.92642 A23 1.88116 0.00000 0.00002 0.00000 0.00002 1.88117 A24 1.94987 0.00000 0.00001 0.00000 0.00002 1.94988 A25 1.91346 0.00000 -0.00001 0.00000 -0.00001 1.91344 A26 1.91131 0.00000 0.00000 -0.00001 -0.00001 1.91130 A27 1.92136 0.00000 0.00000 0.00001 0.00001 1.92137 A28 1.91102 0.00000 0.00000 -0.00001 -0.00001 1.91101 A29 1.92216 0.00000 0.00000 0.00001 0.00002 1.92217 A30 1.88428 0.00000 0.00001 0.00000 0.00001 1.88429 A31 3.12413 0.00000 -0.00001 -0.00001 -0.00002 3.12411 A32 3.13169 0.00000 0.00000 0.00000 0.00000 3.13169 D1 -1.04131 0.00000 0.00005 0.00007 0.00012 -1.04120 D2 1.05570 0.00000 0.00004 0.00005 0.00009 1.05580 D3 3.12477 0.00000 0.00005 0.00005 0.00011 3.12488 D4 1.05227 0.00000 0.00005 0.00007 0.00012 1.05239 D5 -3.13390 0.00000 0.00005 0.00005 0.00010 -3.13380 D6 -1.06483 0.00000 0.00006 0.00005 0.00011 -1.06472 D7 -3.13028 0.00000 0.00005 0.00007 0.00011 -3.13017 D8 -1.03326 0.00000 0.00004 0.00005 0.00009 -1.03318 D9 1.03581 0.00000 0.00005 0.00005 0.00010 1.03590 D10 1.04286 0.00000 0.00000 -0.00003 -0.00003 1.04283 D11 -1.05434 0.00000 0.00001 -0.00002 -0.00001 -1.05434 D12 -3.12371 0.00000 -0.00001 -0.00002 -0.00003 -3.12373 D13 3.13176 0.00000 0.00000 -0.00003 -0.00003 3.13173 D14 1.03457 0.00000 0.00001 -0.00001 0.00000 1.03456 D15 -1.03480 0.00000 0.00000 -0.00002 -0.00002 -1.03482 D16 -1.05069 0.00000 0.00000 -0.00003 -0.00004 -1.05073 D17 3.13530 0.00000 0.00000 -0.00001 -0.00001 3.13529 D18 1.06593 0.00000 -0.00001 -0.00002 -0.00003 1.06590 D19 1.04161 0.00000 0.00001 -0.00003 -0.00002 1.04159 D20 3.14011 0.00000 0.00000 -0.00005 -0.00005 3.14007 D21 -1.05034 0.00000 0.00001 -0.00004 -0.00003 -1.05036 D22 -3.13756 0.00000 0.00002 -0.00004 -0.00002 -3.13758 D23 -1.03905 0.00000 0.00001 -0.00005 -0.00005 -1.03910 D24 1.05369 0.00000 0.00002 -0.00004 -0.00003 1.05366 D25 -1.04780 0.00000 0.00002 -0.00004 -0.00002 -1.04782 D26 1.05071 0.00000 0.00000 -0.00005 -0.00005 1.05067 D27 -3.13974 0.00000 0.00001 -0.00004 -0.00003 -3.13977 D28 -1.06118 0.00000 -0.00009 0.00000 -0.00009 -1.06127 D29 3.11011 0.00000 -0.00008 -0.00001 -0.00009 3.11002 D30 1.02441 0.00000 -0.00009 -0.00001 -0.00009 1.02432 D31 -3.10632 0.00000 -0.00005 -0.00002 -0.00008 -3.10639 D32 1.06497 0.00000 -0.00004 -0.00003 -0.00007 1.06490 D33 -1.02073 0.00000 -0.00005 -0.00003 -0.00008 -1.02080 D34 1.05763 0.00000 -0.00008 -0.00001 -0.00009 1.05755 D35 -1.05426 0.00000 -0.00006 -0.00002 -0.00008 -1.05434 D36 -3.13996 0.00000 -0.00007 -0.00002 -0.00009 -3.14005 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000234 0.001800 YES RMS Displacement 0.000061 0.001200 YES Predicted change in Energy=-8.870706D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0896 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0905 -DE/DX = 0.0 ! ! R4 R(1,18) 1.5139 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0897 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0905 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0897 -DE/DX = 0.0 ! ! R8 R(5,18) 1.5139 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0904 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0904 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0897 -DE/DX = 0.0 ! ! R12 R(9,18) 1.5116 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0935 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0936 -DE/DX = 0.0 ! ! R15 R(13,16) 1.4599 -DE/DX = 0.0 ! ! R16 R(13,18) 1.5264 -DE/DX = 0.0 ! ! R17 R(16,17) 1.1596 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.2561 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.1088 -DE/DX = 0.0 ! ! A3 A(2,1,18) 108.2763 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.3114 -DE/DX = 0.0 ! ! A5 A(3,1,18) 108.9954 -DE/DX = 0.0 ! ! A6 A(4,1,18) 108.8446 -DE/DX = 0.0 ! ! A7 A(6,5,7) 110.0982 -DE/DX = 0.0 ! ! A8 A(6,5,8) 110.2393 -DE/DX = 0.0 ! ! A9 A(6,5,18) 108.269 -DE/DX = 0.0 ! ! A10 A(7,5,8) 110.2852 -DE/DX = 0.0 ! ! A11 A(7,5,18) 108.8678 -DE/DX = 0.0 ! ! A12 A(8,5,18) 109.0348 -DE/DX = 0.0 ! ! A13 A(10,9,11) 110.3336 -DE/DX = 0.0 ! ! A14 A(10,9,12) 109.9246 -DE/DX = 0.0 ! ! A15 A(10,9,18) 109.0732 -DE/DX = 0.0 ! ! A16 A(11,9,12) 109.9555 -DE/DX = 0.0 ! ! A17 A(11,9,18) 109.0445 -DE/DX = 0.0 ! ! A18 A(12,9,18) 108.4724 -DE/DX = 0.0 ! ! A19 A(14,13,15) 108.7262 -DE/DX = 0.0 ! ! A20 A(14,13,16) 110.3696 -DE/DX = 0.0 ! ! A21 A(14,13,18) 107.7594 -DE/DX = 0.0 ! ! A22 A(15,13,16) 110.3764 -DE/DX = 0.0 ! ! A23 A(15,13,18) 107.7824 -DE/DX = 0.0 ! ! A24 A(16,13,18) 111.7191 -DE/DX = 0.0 ! ! A25 A(1,18,5) 109.633 -DE/DX = 0.0 ! ! A26 A(1,18,9) 109.5098 -DE/DX = 0.0 ! ! A27 A(1,18,13) 110.086 -DE/DX = 0.0 ! ! A28 A(5,18,9) 109.4934 -DE/DX = 0.0 ! ! A29 A(5,18,13) 110.1314 -DE/DX = 0.0 ! ! A30 A(9,18,13) 107.9614 -DE/DX = 0.0 ! ! A31 L(13,16,17,3,-1) 178.9995 -DE/DX = 0.0 ! ! A32 L(13,16,17,3,-2) 179.4327 -DE/DX = 0.0 ! ! D1 D(2,1,18,5) -59.6629 -DE/DX = 0.0 ! ! D2 D(2,1,18,9) 60.4874 -DE/DX = 0.0 ! ! D3 D(2,1,18,13) 179.0363 -DE/DX = 0.0 ! ! D4 D(3,1,18,5) 60.2906 -DE/DX = 0.0 ! ! D5 D(3,1,18,9) -179.5591 -DE/DX = 0.0 ! ! D6 D(3,1,18,13) -61.0102 -DE/DX = 0.0 ! ! D7 D(4,1,18,5) -179.3519 -DE/DX = 0.0 ! ! D8 D(4,1,18,9) -59.2016 -DE/DX = 0.0 ! ! D9 D(4,1,18,13) 59.3473 -DE/DX = 0.0 ! ! D10 D(6,5,18,1) 59.7514 -DE/DX = 0.0 ! ! D11 D(6,5,18,9) -60.409 -DE/DX = 0.0 ! ! D12 D(6,5,18,13) -178.9752 -DE/DX = 0.0 ! ! D13 D(7,5,18,1) 179.4367 -DE/DX = 0.0 ! ! D14 D(7,5,18,9) 59.2763 -DE/DX = 0.0 ! ! D15 D(7,5,18,13) -59.2899 -DE/DX = 0.0 ! ! D16 D(8,5,18,1) -60.2002 -DE/DX = 0.0 ! ! D17 D(8,5,18,9) 179.6394 -DE/DX = 0.0 ! ! D18 D(8,5,18,13) 61.0732 -DE/DX = 0.0 ! ! D19 D(10,9,18,1) 59.6796 -DE/DX = 0.0 ! ! D20 D(10,9,18,5) 179.9153 -DE/DX = 0.0 ! ! D21 D(10,9,18,13) -60.1798 -DE/DX = 0.0 ! ! D22 D(11,9,18,1) -179.7688 -DE/DX = 0.0 ! ! D23 D(11,9,18,5) -59.5332 -DE/DX = 0.0 ! ! D24 D(11,9,18,13) 60.3717 -DE/DX = 0.0 ! ! D25 D(12,9,18,1) -60.0343 -DE/DX = 0.0 ! ! D26 D(12,9,18,5) 60.2014 -DE/DX = 0.0 ! ! D27 D(12,9,18,13) -179.8937 -DE/DX = 0.0 ! ! D28 D(14,13,18,1) -60.8014 -DE/DX = 0.0 ! ! D29 D(14,13,18,5) 178.196 -DE/DX = 0.0 ! ! D30 D(14,13,18,9) 58.6941 -DE/DX = 0.0 ! ! D31 D(15,13,18,1) -177.9789 -DE/DX = 0.0 ! ! D32 D(15,13,18,5) 61.0185 -DE/DX = 0.0 ! ! D33 D(15,13,18,9) -58.4834 -DE/DX = 0.0 ! ! D34 D(16,13,18,1) 60.598 -DE/DX = 0.0 ! ! D35 D(16,13,18,5) -60.4046 -DE/DX = 0.0 ! ! D36 D(16,13,18,9) -179.9065 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.982608 0.867161 0.012211 2 1 0 -1.316930 0.340671 0.905839 3 1 0 -1.346211 1.894301 0.021288 4 1 0 -1.333182 0.349399 -0.881170 5 6 0 1.037719 1.581897 1.249645 6 1 0 0.668980 1.041780 2.121341 7 1 0 2.128107 1.575434 1.238440 8 1 0 0.666034 2.606234 1.255841 9 6 0 1.048335 -0.539873 -0.016178 10 1 0 0.678428 -1.038950 -0.912311 11 1 0 2.138533 -0.521588 -0.015360 12 1 0 0.684332 -1.054671 0.872644 13 6 0 1.045259 1.589296 -1.242847 14 1 0 0.684706 1.034029 -2.113209 15 1 0 2.137814 1.545337 -1.226286 16 6 0 0.593177 2.976150 -1.301897 17 7 0 0.222916 4.074732 -1.328702 18 7 0 0.531178 0.880348 0.007385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089740 0.000000 3 H 1.089636 1.788030 0.000000 4 H 1.090463 1.787104 1.789224 0.000000 5 C 2.474634 2.683881 2.699921 3.417689 0.000000 6 H 2.684523 2.431633 3.032821 3.674659 1.089747 7 H 3.417869 3.674716 3.695134 4.239862 1.090465 8 H 2.699817 3.031076 2.465785 3.695536 1.089704 9 C 2.470885 2.686997 3.414740 2.685263 2.470694 10 H 2.692032 3.031581 3.684390 2.444393 3.416429 11 H 3.416270 3.678631 4.240436 3.682534 2.690107 12 H 2.685604 2.439904 3.680264 3.019543 2.686727 13 C 2.491765 3.428681 2.722167 2.706499 2.492515 14 H 2.706509 3.688082 3.069327 2.461404 3.425430 15 H 3.425030 4.234671 3.717075 3.687437 2.709573 16 C 2.942416 3.932982 2.585041 3.284462 2.941416 17 N 3.679653 4.616006 3.006478 4.061999 3.677772 18 N 1.513851 2.124612 2.133748 2.132435 1.513923 6 7 8 9 10 6 H 0.000000 7 H 1.786995 0.000000 8 H 1.787908 1.788996 0.000000 9 C 2.685987 2.685981 3.414992 0.000000 10 H 3.678665 3.682703 4.241274 1.090396 0.000000 11 H 3.028069 2.443281 3.683405 1.090352 1.789998 12 H 2.440202 3.022538 3.680950 1.089734 1.785035 13 C 3.429158 2.707312 2.724228 2.457252 2.674229 14 H 4.234587 3.689184 3.717886 2.647061 2.395712 15 H 3.690211 2.464929 3.074507 2.645643 2.984448 16 C 3.932695 3.281969 2.585376 3.771293 4.034857 17 N 4.615254 4.057889 3.005446 4.868122 5.150788 18 N 2.124585 2.132796 2.134364 1.511632 2.133361 11 12 13 14 15 11 H 0.000000 12 H 1.785337 0.000000 13 C 2.675408 3.405310 0.000000 14 H 2.989069 3.643898 1.093550 0.000000 15 H 2.395522 3.643921 1.093565 1.777524 0.000000 16 C 4.034535 4.580879 1.459872 2.106760 2.106857 17 N 5.149817 5.600858 2.619353 3.174048 3.174140 18 N 2.132963 2.125189 1.526424 2.131692 2.132003 16 17 18 16 C 0.000000 17 N 1.159610 0.000000 18 N 2.471932 3.476240 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4766226 1.7564852 1.7396168 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.66833 -14.51515 -10.47140 -10.42988 -10.42457 Alpha occ. eigenvalues -- -10.42455 -10.40307 -1.21469 -1.07876 -0.97240 Alpha occ. eigenvalues -- -0.94006 -0.93737 -0.83532 -0.74401 -0.72368 Alpha occ. eigenvalues -- -0.71780 -0.66920 -0.65223 -0.61723 -0.60855 Alpha occ. eigenvalues -- -0.60037 -0.59333 -0.59176 -0.59114 -0.52554 Alpha occ. eigenvalues -- -0.50892 -0.50048 Alpha virt. eigenvalues -- -0.18184 -0.14119 -0.12381 -0.08297 -0.07807 Alpha virt. eigenvalues -- -0.07109 -0.06117 -0.04149 -0.03697 -0.03556 Alpha virt. eigenvalues -- -0.02095 -0.02025 -0.01672 0.00410 0.01293 Alpha virt. eigenvalues -- 0.02381 0.03359 0.03897 0.17186 0.27899 Alpha virt. eigenvalues -- 0.27955 0.28842 0.29386 0.34990 0.36062 Alpha virt. eigenvalues -- 0.39363 0.41889 0.44262 0.47142 0.49044 Alpha virt. eigenvalues -- 0.51999 0.52644 0.54751 0.57855 0.58817 Alpha virt. eigenvalues -- 0.60942 0.61922 0.63649 0.64201 0.66896 Alpha virt. eigenvalues -- 0.68196 0.68244 0.69546 0.71481 0.72655 Alpha virt. eigenvalues -- 0.73281 0.74513 0.77624 0.77823 0.80147 Alpha virt. eigenvalues -- 0.81859 0.82384 0.99769 1.02746 1.09796 Alpha virt. eigenvalues -- 1.24667 1.25276 1.26102 1.26322 1.29061 Alpha virt. eigenvalues -- 1.30683 1.34487 1.37107 1.45174 1.52357 Alpha virt. eigenvalues -- 1.55024 1.60002 1.60939 1.61383 1.63381 Alpha virt. eigenvalues -- 1.65755 1.66714 1.68698 1.68959 1.76403 Alpha virt. eigenvalues -- 1.77183 1.81550 1.82002 1.82646 1.83825 Alpha virt. eigenvalues -- 1.86011 1.86806 1.89065 1.89088 1.90520 Alpha virt. eigenvalues -- 1.90880 1.92018 1.94651 1.97167 2.07529 Alpha virt. eigenvalues -- 2.10269 2.11240 2.16829 2.20419 2.21359 Alpha virt. eigenvalues -- 2.31451 2.38785 2.40793 2.43279 2.43649 Alpha virt. eigenvalues -- 2.45529 2.46548 2.47905 2.49424 2.53350 Alpha virt. eigenvalues -- 2.61614 2.65557 2.67038 2.67443 2.71160 Alpha virt. eigenvalues -- 2.71237 2.73166 2.76829 2.80022 2.94406 Alpha virt. eigenvalues -- 2.99815 3.03126 3.03357 3.14997 3.19415 Alpha virt. eigenvalues -- 3.20222 3.21971 3.22348 3.23270 3.29892 Alpha virt. eigenvalues -- 3.31085 3.90476 3.97322 4.09731 4.30696 Alpha virt. eigenvalues -- 4.32280 4.33551 4.54450 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.953216 0.389968 0.387896 0.388598 -0.044262 -0.003295 2 H 0.389968 0.490767 -0.020520 -0.022770 -0.003282 0.003279 3 H 0.387896 -0.020520 0.469231 -0.021626 -0.002694 -0.000364 4 H 0.388598 -0.022770 -0.021626 0.497756 0.003665 0.000030 5 C -0.044262 -0.003282 -0.002694 0.003665 4.953234 0.389936 6 H -0.003295 0.003279 -0.000364 0.000030 0.389936 0.490857 7 H 0.003662 0.000031 0.000029 -0.000188 0.388595 -0.022777 8 H -0.002682 -0.000366 0.002668 0.000029 0.387876 -0.020533 9 C -0.043465 -0.002948 0.003518 -0.002720 -0.043504 -0.002935 10 H -0.002932 -0.000403 0.000025 0.003102 0.003737 0.000032 11 H 0.003738 0.000032 -0.000174 0.000011 -0.002928 -0.000408 12 H -0.003006 0.002968 -0.000006 -0.000381 -0.003018 0.002964 13 C -0.042372 0.003879 -0.006130 -0.001317 -0.042311 0.003877 14 H -0.002923 -0.000046 -0.000260 0.003130 0.003577 -0.000144 15 H 0.003578 -0.000145 0.000103 0.000016 -0.002911 -0.000047 16 C -0.005743 0.000175 0.009695 -0.001199 -0.005703 0.000177 17 N -0.001580 0.000025 0.002225 -0.000019 -0.001584 0.000025 18 N 0.229764 -0.028163 -0.028025 -0.029763 0.229816 -0.028161 7 8 9 10 11 12 1 C 0.003662 -0.002682 -0.043465 -0.002932 0.003738 -0.003006 2 H 0.000031 -0.000366 -0.002948 -0.000403 0.000032 0.002968 3 H 0.000029 0.002668 0.003518 0.000025 -0.000174 -0.000006 4 H -0.000188 0.000029 -0.002720 0.003102 0.000011 -0.000381 5 C 0.388595 0.387876 -0.043504 0.003737 -0.002928 -0.003018 6 H -0.022777 -0.020533 -0.002935 0.000032 -0.000408 0.002964 7 H 0.497685 -0.021634 -0.002733 0.000011 0.003110 -0.000376 8 H -0.021634 0.469173 0.003514 -0.000174 0.000026 -0.000007 9 C -0.002733 0.003514 4.926368 0.389343 0.389374 0.391922 10 H 0.000011 -0.000174 0.389343 0.495969 -0.023086 -0.022262 11 H 0.003110 0.000026 0.389374 -0.023086 0.495944 -0.022228 12 H -0.000376 -0.000007 0.391922 -0.022262 -0.022228 0.488227 13 C -0.001287 -0.006121 -0.045869 -0.003086 -0.003110 0.003613 14 H 0.000016 0.000102 -0.002256 0.003455 -0.000468 -0.000018 15 H 0.003106 -0.000253 -0.002238 -0.000475 0.003458 -0.000017 16 C -0.001209 0.009673 0.004184 0.000129 0.000123 -0.000215 17 N -0.000020 0.002228 -0.000043 0.000001 0.000001 0.000000 18 N -0.029733 -0.027977 0.234970 -0.028734 -0.028758 -0.028030 13 14 15 16 17 18 1 C -0.042372 -0.002923 0.003578 -0.005743 -0.001580 0.229764 2 H 0.003879 -0.000046 -0.000145 0.000175 0.000025 -0.028163 3 H -0.006130 -0.000260 0.000103 0.009695 0.002225 -0.028025 4 H -0.001317 0.003130 0.000016 -0.001199 -0.000019 -0.029763 5 C -0.042311 0.003577 -0.002911 -0.005703 -0.001584 0.229816 6 H 0.003877 -0.000144 -0.000047 0.000177 0.000025 -0.028161 7 H -0.001287 0.000016 0.003106 -0.001209 -0.000020 -0.029733 8 H -0.006121 0.000102 -0.000253 0.009673 0.002228 -0.027977 9 C -0.045869 -0.002256 -0.002238 0.004184 -0.000043 0.234970 10 H -0.003086 0.003455 -0.000475 0.000129 0.000001 -0.028734 11 H -0.003110 -0.000468 0.003458 0.000123 0.000001 -0.028758 12 H 0.003613 -0.000018 -0.000017 -0.000215 0.000000 -0.028030 13 C 5.056448 0.386238 0.386242 0.258823 -0.080169 0.221232 14 H 0.386238 0.471681 -0.020938 -0.029247 -0.000374 -0.031031 15 H 0.386242 -0.020938 0.471638 -0.029258 -0.000376 -0.031016 16 C 0.258823 -0.029247 -0.029258 4.680628 0.792371 -0.037549 17 N -0.080169 -0.000374 -0.000376 0.792371 6.682856 -0.001096 18 N 0.221232 -0.031031 -0.031016 -0.037549 -0.001096 6.853294 Mulliken charges: 1 1 C -0.208163 2 H 0.187519 3 H 0.204410 4 H 0.183647 5 C -0.208238 6 H 0.187487 7 H 0.183713 8 H 0.204455 9 C -0.194482 10 H 0.185346 11 H 0.185342 12 H 0.189872 13 C -0.088581 14 H 0.219508 15 H 0.219530 16 C 0.354144 17 N -0.394472 18 N -0.411039 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.367413 5 C 0.367417 9 C 0.366079 13 C 0.350458 16 C 0.354144 17 N -0.394472 18 N -0.411039 Electronic spatial extent (au): = 1299.7447 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.3345 Y= 1.6469 Z= 0.2408 Tot= 3.7268 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.3310 YY= -46.3521 ZZ= -34.5345 XY= 3.3810 XZ= -1.0805 YZ= 3.5072 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.4082 YY= -8.6129 ZZ= 3.2047 XY= 3.3810 XZ= -1.0805 YZ= 3.5072 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -50.2408 YYY= -242.4351 ZZZ= 36.8037 XYY= -13.0979 XXY= -53.7455 XXZ= 11.0563 XZZ= -14.7177 YZZ= -59.5461 YYZ= 32.3761 XYZ= -1.6889 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -227.2698 YYYY= -1409.2898 ZZZZ= -276.0607 XXXY= -69.4923 XXXZ= 11.5573 YYYX= -73.9065 YYYZ= 232.8702 ZZZX= 11.7703 ZZZY= 141.7117 XXYY= -214.7887 XXZZ= -85.6907 YYZZ= -246.1465 XXYZ= 43.4160 YYXZ= 2.2688 ZZXY= -15.4232 N-N= 3.159060879199D+02 E-N=-1.330071039716D+03 KE= 3.033942487673D+02 1\1\GINC-CX1-7-34-1\FOpt\RB3LYP\6-31G(d,p)\C5H11N2(1+)\SCAN-USER-1\15- Oct-2013\0\\# opt b3lyp/6-31g(d,p) geom=connectivity nosymm\\[N(CH3)3( CH2CN)]+ optimisation\\1,1\C,-0.9826076878,0.867160504,0.0122107897\H, -1.3169302478,0.340671321,0.9058390013\H,-1.3462105242,1.894300776,0.0 212884522\H,-1.3331823453,0.3493989463,-0.881170069\C,1.0377187654,1.5 818966887,1.2496454542\H,0.6689796528,1.0417802927,2.1213413804\H,2.12 81066021,1.5754335242,1.2384395355\H,0.6660342177,2.6062336077,1.25584 10796\C,1.048334554,-0.5398725475,-0.0161783854\H,0.678428076,-1.03895 01381,-0.9123114012\H,2.1385330824,-0.5215880412,-0.0153596293\H,0.684 3324562,-1.054670739,0.8726443394\C,1.0452588801,1.5892964454,-1.24284 74183\H,0.6847058026,1.0340289766,-2.1132094963\H,2.1378141582,1.54533 72465,-1.2262861545\C,0.5931767813,2.9761495749,-1.3018966649\N,0.2229 155961,4.0747321615,-1.3287020732\N,0.5311783301,0.8803479503,0.007385 4097\\Version=ES64L-G09RevD.01\HF=-306.3937666\RMSD=6.469e-09\RMSF=3.5 11e-06\Dipole=0.3663097,-2.1456148,0.6367999\Quadrupole=4.0208674,-6.4 034855,2.3826181,2.513671,-0.8033197,2.6075307\PG=C01 [X(C5H11N2)]\\@ IF I AM NOT FOR MYSELF, WHO WILL BE? BUT IF I AM ONLY FOR MYSELF, WHAT AM I? THOUGH A SEEKER SINCE MY BIRTH, HERE IS ALL I'VE LEARNED ON EARTH, THIS IS THE GIST OF WHAT I KNOW: GIVE ADVICE AND BUY A FOE. PRESSED FOR RULES AND VERITIES, ALL I RECOLLECT ARE THESE: FEED A COLD TO STARVE A FEVER, ARGUE WITH NO TRUE-BELIEVER. THINK-TOO-LONG IS NEVER-ACT, SCRATCH A MYTH AND FIND A FACT. STITCH IN TIME SAVES TWENTY STITCHES, GIVE THE RICH TO PLEASE THEM, RICHES. GIVE TO LOVE YOU HEARTH AND HALL, BUT DO NOT GIVE ADVICE AT ALL. -- HILLEL Job cpu time: 0 days 0 hours 9 minutes 38.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 15 13:51:58 2013.