Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/63993/Gau-7981.inp -scrdir=/home/scan-user-1/run/63993/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 7982. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 19-Oct-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2729251.cx1b/rwf ----------------------------------------------- # opt b3lyp/6-31g(d,p) nosymm geom=connectivity ----------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15/3(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=3/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------ N(CH3)3(CH2CN) opt ------------------ Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C 0.83742 -2.44534 1.2574 H 1.90742 -2.44552 1.2575 H 0.48092 -1.43647 1.25731 H 0.48058 -2.94963 2.13106 C -1.21593 -3.17128 0. H -1.57258 -2.16247 0.00196 H -1.5726 -3.67398 -0.87463 H -1.5726 -3.67737 0.87267 C 0.83739 -4.62323 0. H 0.48052 -5.12769 -0.87353 H 1.90739 -4.62324 -0.00023 H 0.48091 -5.12756 0.87377 C 0.83742 -2.44534 -1.2574 H 0.48061 -1.43658 -1.2575 H 1.90742 -2.4452 -1.25731 N 0.32407 -3.1713 0. C 0.32429 -3.17145 -2.51481 N -0.06223 -3.71839 -3.46195 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(1,16) 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(5,16) 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(9,16) 1.54 estimate D2E/DX2 ! ! R13 R(13,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 1.54 estimate D2E/DX2 ! ! R16 R(13,17) 1.54 estimate D2E/DX2 ! ! R17 R(17,18) 1.16 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(2,1,16) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,16) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,16) 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(6,5,16) 109.4712 estimate D2E/DX2 ! ! A10 A(7,5,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,5,16) 109.4712 estimate D2E/DX2 ! ! A12 A(8,5,16) 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(10,9,16) 109.4712 estimate D2E/DX2 ! ! A16 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A17 A(11,9,16) 109.4712 estimate D2E/DX2 ! ! A18 A(12,9,16) 109.4712 estimate D2E/DX2 ! ! A19 A(14,13,15) 109.4713 estimate D2E/DX2 ! ! A20 A(14,13,16) 109.4712 estimate D2E/DX2 ! ! A21 A(14,13,17) 109.4712 estimate D2E/DX2 ! ! A22 A(15,13,16) 109.4712 estimate D2E/DX2 ! ! A23 A(15,13,17) 109.4712 estimate D2E/DX2 ! ! A24 A(16,13,17) 109.4712 estimate D2E/DX2 ! ! A25 A(1,16,5) 109.4712 estimate D2E/DX2 ! ! A26 A(1,16,9) 109.4712 estimate D2E/DX2 ! ! A27 A(1,16,13) 109.4713 estimate D2E/DX2 ! ! A28 A(5,16,9) 109.4712 estimate D2E/DX2 ! ! A29 A(5,16,13) 109.4712 estimate D2E/DX2 ! ! A30 A(9,16,13) 109.4712 estimate D2E/DX2 ! ! A31 L(13,17,18,7,-1) 180.0 estimate D2E/DX2 ! ! A32 L(13,17,18,7,-2) 180.0 estimate D2E/DX2 ! ! D1 D(2,1,16,5) 179.9889 estimate D2E/DX2 ! ! D2 D(2,1,16,9) 59.9889 estimate D2E/DX2 ! ! D3 D(2,1,16,13) -60.0111 estimate D2E/DX2 ! ! D4 D(3,1,16,5) -60.0111 estimate D2E/DX2 ! ! D5 D(3,1,16,9) 179.9889 estimate D2E/DX2 ! ! D6 D(3,1,16,13) 59.9889 estimate D2E/DX2 ! ! D7 D(4,1,16,5) 59.9889 estimate D2E/DX2 ! ! D8 D(4,1,16,9) -60.0111 estimate D2E/DX2 ! ! D9 D(4,1,16,13) 179.9889 estimate D2E/DX2 ! ! D10 D(6,5,16,1) 59.8889 estimate D2E/DX2 ! ! D11 D(6,5,16,9) 179.8889 estimate D2E/DX2 ! ! D12 D(6,5,16,13) -60.1111 estimate D2E/DX2 ! ! D13 D(7,5,16,1) 179.8889 estimate D2E/DX2 ! ! D14 D(7,5,16,9) -60.1111 estimate D2E/DX2 ! ! D15 D(7,5,16,13) 59.8889 estimate D2E/DX2 ! ! D16 D(8,5,16,1) -60.1111 estimate D2E/DX2 ! ! D17 D(8,5,16,9) 59.8889 estimate D2E/DX2 ! ! D18 D(8,5,16,13) 179.8889 estimate D2E/DX2 ! ! D19 D(10,9,16,1) 179.9866 estimate D2E/DX2 ! ! D20 D(10,9,16,5) 59.9867 estimate D2E/DX2 ! ! D21 D(10,9,16,13) -60.0133 estimate D2E/DX2 ! ! D22 D(11,9,16,1) -60.0133 estimate D2E/DX2 ! ! D23 D(11,9,16,5) 179.9867 estimate D2E/DX2 ! ! D24 D(11,9,16,13) 59.9867 estimate D2E/DX2 ! ! D25 D(12,9,16,1) 59.9867 estimate D2E/DX2 ! ! D26 D(12,9,16,5) -60.0133 estimate D2E/DX2 ! ! D27 D(12,9,16,13) 179.9867 estimate D2E/DX2 ! ! D28 D(14,13,16,1) -60.0103 estimate D2E/DX2 ! ! D29 D(14,13,16,5) 59.9897 estimate D2E/DX2 ! ! D30 D(14,13,16,9) 179.9897 estimate D2E/DX2 ! ! D31 D(15,13,16,1) 59.9897 estimate D2E/DX2 ! ! D32 D(15,13,16,5) 179.9897 estimate D2E/DX2 ! ! D33 D(15,13,16,9) -60.0103 estimate D2E/DX2 ! ! D34 D(17,13,16,1) 179.9897 estimate D2E/DX2 ! ! D35 D(17,13,16,5) -60.0103 estimate D2E/DX2 ! ! D36 D(17,13,16,9) 59.9897 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 95 maximum allowed number of steps= 108. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.837416 -2.445340 1.257405 2 1 0 1.907416 -2.445523 1.257502 3 1 0 0.480921 -1.436474 1.257307 4 1 0 0.480584 -2.949626 2.131056 5 6 0 -1.215926 -3.171277 0.000000 6 1 0 -1.572580 -2.162469 0.001956 7 1 0 -1.572598 -3.673981 -0.874628 8 1 0 -1.572599 -3.677369 0.872672 9 6 0 0.837390 -4.623229 0.000000 10 1 0 0.480525 -5.127695 -0.873534 11 1 0 1.907390 -4.623241 -0.000235 12 1 0 0.480909 -5.127559 0.873769 13 6 0 0.837416 -2.445340 -1.257405 14 1 0 0.480614 -1.436583 -1.257496 15 1 0 1.907416 -2.445196 -1.257314 16 7 0 0.324074 -3.171296 0.000000 17 6 0 0.324287 -3.171448 -2.514810 18 7 0 -0.062225 -3.718386 -3.461946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 H 1.070000 1.747303 1.747303 0.000000 5 C 2.514809 3.444314 2.733067 2.732888 0.000000 6 H 2.732078 3.710376 2.513930 3.060746 1.070000 7 H 3.444313 4.262111 3.710597 3.711386 1.070000 8 H 2.733878 3.711610 3.063740 2.515691 1.070000 9 C 2.514809 2.732887 3.444314 2.733067 2.514810 10 H 3.444314 3.710981 4.262112 3.711003 2.732869 11 H 2.733085 2.514828 3.711026 3.062542 3.444314 12 H 2.732869 3.061943 3.710959 2.514790 2.733086 13 C 2.514810 2.733068 2.732888 3.444315 2.514809 14 H 2.733062 3.062506 2.514803 3.711009 2.732894 15 H 2.732894 2.514816 3.061981 3.710977 3.444314 16 N 1.540000 2.148263 2.148263 2.148263 1.540000 17 C 3.875582 4.154949 4.154941 4.653784 2.948987 18 N 4.970138 5.269996 5.270055 5.671623 3.689908 6 7 8 9 10 6 H 0.000000 7 H 1.747303 0.000000 8 H 1.747303 1.747303 0.000000 9 C 3.444313 2.733878 2.732078 0.000000 10 H 3.711372 2.515671 3.060718 1.070000 0.000000 11 H 4.262111 3.711600 3.710386 1.070000 1.747303 12 H 3.710611 3.063768 2.513951 1.070000 1.747303 13 C 2.733878 2.732078 3.444313 2.514809 2.733085 14 H 2.515698 3.060755 3.711390 3.444314 3.711029 15 H 3.711613 3.710372 4.262111 2.733060 3.062532 16 N 2.148263 2.148263 2.148263 1.540000 2.148263 17 C 3.309117 2.557521 3.915248 2.948764 2.558339 18 N 4.086645 2.996233 4.590405 3.689595 2.996766 11 12 13 14 15 11 H 0.000000 12 H 1.747303 0.000000 13 C 2.732869 3.444314 0.000000 14 H 3.710955 4.262112 1.070000 0.000000 15 H 2.514782 3.710998 1.070000 1.747303 0.000000 16 N 2.148263 2.148263 1.540000 2.148263 2.148263 17 C 3.307114 3.915784 1.540000 2.148263 2.148263 18 N 4.084310 4.591207 2.700000 3.218835 3.218835 16 17 18 16 N 0.000000 17 C 2.514810 0.000000 18 N 3.526131 1.160000 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): 4.4062646 1.7025127 1.6934125 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 312.5790978683 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 160 RedAO= T NBF= 160 NBsUse= 160 1.00D-06 NBFU= 160 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85286665. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -306.385330472 A.U. after 14 cycles Convg = 0.4270D-08 -V/T = 2.0098 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.66946 -14.51254 -10.47443 -10.42569 -10.41946 Alpha occ. eigenvalues -- -10.41945 -10.40445 -1.19925 -1.07380 -0.96295 Alpha occ. eigenvalues -- -0.93807 -0.93541 -0.83777 -0.73309 -0.72158 Alpha occ. eigenvalues -- -0.71624 -0.66492 -0.65262 -0.62004 -0.60975 Alpha occ. eigenvalues -- -0.59954 -0.59698 -0.59292 -0.59256 -0.52229 Alpha occ. eigenvalues -- -0.50656 -0.50021 Alpha virt. eigenvalues -- -0.17797 -0.13408 -0.12083 -0.08635 -0.08137 Alpha virt. eigenvalues -- -0.07946 -0.06131 -0.04157 -0.03684 -0.03522 Alpha virt. eigenvalues -- -0.03023 -0.01724 -0.01651 0.00406 0.00603 Alpha virt. eigenvalues -- 0.02790 0.02881 0.03752 0.17659 0.27224 Alpha virt. eigenvalues -- 0.27276 0.28131 0.29189 0.34492 0.35094 Alpha virt. eigenvalues -- 0.39342 0.42621 0.44914 0.46948 0.48237 Alpha virt. eigenvalues -- 0.52542 0.53077 0.55545 0.57825 0.59223 Alpha virt. eigenvalues -- 0.61706 0.62279 0.63683 0.64621 0.67407 Alpha virt. eigenvalues -- 0.68566 0.68885 0.69441 0.72861 0.73993 Alpha virt. eigenvalues -- 0.74203 0.75817 0.77921 0.79269 0.79804 Alpha virt. eigenvalues -- 0.81180 0.82350 0.99885 1.03630 1.09174 Alpha virt. eigenvalues -- 1.23113 1.23549 1.24822 1.25451 1.27702 Alpha virt. eigenvalues -- 1.29829 1.35080 1.37535 1.44077 1.50813 Alpha virt. eigenvalues -- 1.53737 1.57707 1.58085 1.59198 1.62321 Alpha virt. eigenvalues -- 1.63572 1.63855 1.65428 1.67089 1.74610 Alpha virt. eigenvalues -- 1.77951 1.82624 1.82935 1.84038 1.84244 Alpha virt. eigenvalues -- 1.87734 1.88629 1.89098 1.90669 1.92932 Alpha virt. eigenvalues -- 1.93265 1.94837 1.95196 1.97211 2.07704 Alpha virt. eigenvalues -- 2.11842 2.13416 2.18024 2.21196 2.21959 Alpha virt. eigenvalues -- 2.31207 2.38185 2.40842 2.44171 2.44703 Alpha virt. eigenvalues -- 2.46254 2.49629 2.50697 2.52455 2.53438 Alpha virt. eigenvalues -- 2.60532 2.68919 2.69714 2.70613 2.71787 Alpha virt. eigenvalues -- 2.71823 2.75357 2.75409 2.79606 2.94725 Alpha virt. eigenvalues -- 3.03046 3.07832 3.08303 3.17507 3.23843 Alpha virt. eigenvalues -- 3.24383 3.25349 3.25560 3.26827 3.33108 Alpha virt. eigenvalues -- 3.34683 3.86743 3.94363 4.04447 4.29240 Alpha virt. eigenvalues -- 4.32334 4.33029 4.50909 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.904761 0.391808 0.391806 0.394436 -0.039552 -0.002241 2 H 0.391808 0.492386 -0.024519 -0.023254 0.003345 0.000002 3 H 0.391806 -0.024519 0.492392 -0.023251 -0.002393 0.002692 4 H 0.394436 -0.023254 -0.023251 0.481554 -0.002480 -0.000324 5 C -0.039552 0.003345 -0.002393 -0.002480 4.935427 0.390947 6 H -0.002241 0.000002 0.002692 -0.000324 0.390947 0.494186 7 H 0.003148 -0.000152 0.000015 -0.000008 0.389831 -0.022934 8 H -0.002272 0.000024 -0.000349 0.002444 0.391906 -0.023837 9 C -0.039544 -0.002383 0.003344 -0.002487 -0.040139 0.003293 10 H 0.003148 0.000015 -0.000152 -0.000008 -0.002419 0.000029 11 H -0.002240 0.002686 0.000001 -0.000322 0.003293 -0.000166 12 H -0.002275 -0.000351 0.000025 0.002449 -0.002643 0.000024 13 C -0.039506 -0.002310 -0.002304 0.003085 -0.040665 -0.001170 14 H -0.001586 -0.000352 0.002725 -0.000039 -0.002404 0.002715 15 H -0.001584 0.002725 -0.000353 -0.000039 0.003237 0.000009 16 N 0.233485 -0.027032 -0.027028 -0.025265 0.231623 -0.027929 17 C 0.003327 0.000056 0.000056 -0.000156 -0.006721 -0.000946 18 N -0.000034 0.000001 0.000001 0.000000 -0.001760 -0.000012 7 8 9 10 11 12 1 C 0.003148 -0.002272 -0.039544 0.003148 -0.002240 -0.002275 2 H -0.000152 0.000024 -0.002383 0.000015 0.002686 -0.000351 3 H 0.000015 -0.000349 0.003344 -0.000152 0.000001 0.000025 4 H -0.000008 0.002444 -0.002487 -0.000008 -0.000322 0.002449 5 C 0.389831 0.391906 -0.040139 -0.002419 0.003293 -0.002643 6 H -0.022934 -0.023837 0.003293 0.000029 -0.000166 0.000024 7 H 0.465919 -0.021416 -0.002426 0.002287 0.000029 -0.000293 8 H -0.021416 0.486681 -0.002636 -0.000296 0.000025 0.002690 9 C -0.002426 -0.002636 4.935454 0.389839 0.390955 0.391895 10 H 0.002287 -0.000296 0.389839 0.465911 -0.022930 -0.021421 11 H 0.000029 0.000025 0.390955 -0.022930 0.494143 -0.023834 12 H -0.000293 0.002690 0.391895 -0.021421 -0.023834 0.486684 13 C -0.005348 0.003486 -0.040654 -0.005346 -0.001165 0.003486 14 H -0.000272 -0.000043 0.003238 0.000108 0.000010 -0.000130 15 H 0.000109 -0.000130 -0.002412 -0.000269 0.002718 -0.000043 16 N -0.026612 -0.025928 0.231650 -0.026608 -0.027927 -0.025928 17 C 0.010168 0.000195 -0.006714 0.010146 -0.000954 0.000196 18 N 0.002451 0.000028 -0.001757 0.002446 -0.000012 0.000029 13 14 15 16 17 18 1 C -0.039506 -0.001586 -0.001584 0.233485 0.003327 -0.000034 2 H -0.002310 -0.000352 0.002725 -0.027032 0.000056 0.000001 3 H -0.002304 0.002725 -0.000353 -0.027028 0.000056 0.000001 4 H 0.003085 -0.000039 -0.000039 -0.025265 -0.000156 0.000000 5 C -0.040665 -0.002404 0.003237 0.231623 -0.006721 -0.001760 6 H -0.001170 0.002715 0.000009 -0.027929 -0.000946 -0.000012 7 H -0.005348 -0.000272 0.000109 -0.026612 0.010168 0.002451 8 H 0.003486 -0.000043 -0.000130 -0.025928 0.000195 0.000028 9 C -0.040654 0.003238 -0.002412 0.231650 -0.006714 -0.001757 10 H -0.005346 0.000108 -0.000269 -0.026608 0.010146 0.002446 11 H -0.001165 0.000010 0.002718 -0.027927 -0.000954 -0.000012 12 H 0.003486 -0.000130 -0.000043 -0.025928 0.000196 0.000029 13 C 5.000056 0.388650 0.388656 0.223972 0.270171 -0.063815 14 H 0.388650 0.464371 -0.022321 -0.028318 -0.027265 -0.000170 15 H 0.388656 -0.022321 0.464370 -0.028316 -0.027272 -0.000171 16 N 0.223972 -0.028318 -0.028316 6.841241 -0.035477 -0.000665 17 C 0.270171 -0.027265 -0.027272 -0.035477 4.693346 0.778062 18 N -0.063815 -0.000170 -0.000171 -0.000665 0.778062 6.676565 Mulliken atomic charges: 1 1 C -0.195086 2 H 0.187305 3 H 0.187291 4 H 0.193665 5 C -0.208434 6 H 0.185661 7 H 0.205504 8 H 0.189428 9 C -0.208517 10 H 0.205518 11 H 0.185688 12 H 0.189439 13 C -0.079279 14 H 0.221081 15 H 0.221084 16 N -0.428941 17 C 0.339781 18 N -0.391188 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.373175 5 C 0.372158 9 C 0.372129 13 C 0.362886 16 N -0.428941 17 C 0.339781 18 N -0.391188 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 2965.4586 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.3726 Y= -14.0779 Z= 2.3795 Tot= 14.4734 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.2613 YY= 6.6861 ZZ= -45.3948 XY= -7.1539 XZ= -1.6241 YZ= -10.9360 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.2713 YY= 30.6761 ZZ= -21.4048 XY= -7.1539 XZ= -1.6241 YZ= -10.9360 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -27.8993 YYY= 217.0361 ZZZ= 134.1227 XYY= 14.3925 XXY= 109.2860 XXZ= 28.7952 XZZ= -3.4634 YZZ= 159.8841 YYZ= 76.2392 XYZ= 5.0446 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -193.5438 YYYY= -2032.3810 ZZZZ= -912.9823 XXXY= 89.6673 XXXZ= 3.7625 YYYX= -1.7652 YYYZ= -507.0795 ZZZX= -6.9719 ZZZY= -496.7836 XXYY= -424.9774 XXZZ= -158.2465 YYZZ= -718.8593 XXYZ= -103.1794 YYXZ= -14.7154 ZZXY= 15.3876 N-N= 3.125790978683D+02 E-N=-1.323528160886D+03 KE= 3.034130405931D+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 -0.005630475 -0.008005428 -0.019311118 2 1 0.014718890 -0.001747963 -0.002414694 3 1 -0.006596972 0.013305060 -0.002430460 4 1 -0.006555241 -0.009256253 0.009091284 5 6 0.018840427 -0.000229943 0.000073210 6 1 -0.001730174 0.014971940 0.000239767 7 1 -0.001775355 -0.007295058 -0.012259220 8 1 -0.000847423 -0.007251528 0.012855696 9 6 -0.006548105 0.017743218 0.000064379 10 1 -0.006261268 -0.004116272 -0.012259677 11 1 0.014703257 0.003299896 0.000214481 12 1 -0.006506301 -0.003277519 0.012864097 13 6 -0.026105115 -0.036986395 -0.024663794 14 1 -0.006931795 0.013837381 0.001711830 15 1 0.015334651 -0.001871790 0.001703142 16 7 -0.002431416 -0.003406111 0.003432065 17 6 0.014254375 0.020182130 0.029804068 18 7 0.000068037 0.000104637 0.001284943 ------------------------------------------------------------------- Cartesian Forces: Max 0.036986395 RMS 0.012034528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.039721119 RMS 0.007700783 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 0.04867 0.04867 0.05715 Eigenvalues --- 0.05715 0.05715 0.05715 0.05715 0.05715 Eigenvalues --- 0.05715 0.05972 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 --- 0.22461 0.28519 0.28519 0.28519 0.28519 Eigenvalues --- 0.28519 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 1.27794 RFO step: Lambda=-1.58809677D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04397585 RMS(Int)= 0.00056580 Iteration 2 RMS(Cart)= 0.00092554 RMS(Int)= 0.00012807 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00012807 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01472 0.00000 0.03792 0.03792 2.05993 R2 2.02201 0.01474 0.00000 0.03798 0.03798 2.05998 R3 2.02201 0.01397 0.00000 0.03599 0.03599 2.05800 R4 2.91018 -0.01634 0.00000 -0.05429 -0.05429 2.85589 R5 2.02201 0.01470 0.00000 0.03786 0.03786 2.05987 R6 2.02201 0.01404 0.00000 0.03617 0.03617 2.05817 R7 2.02201 0.01419 0.00000 0.03656 0.03656 2.05857 R8 2.91018 -0.01449 0.00000 -0.04812 -0.04812 2.86206 R9 2.02201 0.01404 0.00000 0.03616 0.03616 2.05817 R10 2.02201 0.01470 0.00000 0.03787 0.03787 2.05987 R11 2.02201 0.01422 0.00000 0.03663 0.03663 2.05864 R12 2.91018 -0.01441 0.00000 -0.04785 -0.04785 2.86233 R13 2.02201 0.01535 0.00000 0.03955 0.03955 2.06156 R14 2.02201 0.01534 0.00000 0.03951 0.03951 2.06152 R15 2.91018 -0.01139 0.00000 -0.03784 -0.03784 2.87234 R16 2.91018 -0.03972 0.00000 -0.13193 -0.13193 2.77825 R17 2.19208 -0.00112 0.00000 -0.00087 -0.00087 2.19122 A1 1.91063 0.00317 0.00000 0.02096 0.02088 1.93152 A2 1.91063 0.00345 0.00000 0.01824 0.01797 1.92860 A3 1.91063 -0.00269 0.00000 -0.01450 -0.01467 1.89597 A4 1.91063 0.00346 0.00000 0.01813 0.01785 1.92848 A5 1.91063 -0.00274 0.00000 -0.01490 -0.01507 1.89556 A6 1.91063 -0.00466 0.00000 -0.02793 -0.02820 1.88243 A7 1.91063 0.00336 0.00000 0.02134 0.02123 1.93187 A8 1.91063 0.00369 0.00000 0.01912 0.01877 1.92941 A9 1.91063 -0.00328 0.00000 -0.01845 -0.01866 1.89197 A10 1.91063 0.00363 0.00000 0.02024 0.01999 1.93063 A11 1.91063 -0.00273 0.00000 -0.01461 -0.01478 1.89585 A12 1.91063 -0.00466 0.00000 -0.02765 -0.02793 1.88270 A13 1.91063 0.00331 0.00000 0.02097 0.02086 1.93149 A14 1.91063 0.00360 0.00000 0.02005 0.01980 1.93044 A15 1.91063 -0.00274 0.00000 -0.01469 -0.01486 1.89578 A16 1.91063 0.00362 0.00000 0.01882 0.01849 1.92912 A17 1.91063 -0.00320 0.00000 -0.01799 -0.01820 1.89244 A18 1.91063 -0.00459 0.00000 -0.02716 -0.02744 1.88319 A19 1.91063 0.00296 0.00000 0.01396 0.01367 1.92430 A20 1.91063 -0.00364 0.00000 -0.02006 -0.02014 1.89049 A21 1.91063 -0.00037 0.00000 0.00202 0.00213 1.91277 A22 1.91063 -0.00359 0.00000 -0.01968 -0.01976 1.89087 A23 1.91063 -0.00037 0.00000 0.00219 0.00231 1.91294 A24 1.91063 0.00500 0.00000 0.02157 0.02169 1.93232 A25 1.91063 0.00034 0.00000 -0.00275 -0.00268 1.90795 A26 1.91063 0.00039 0.00000 -0.00222 -0.00215 1.90848 A27 1.91063 -0.00257 0.00000 -0.02406 -0.02399 1.88664 A28 1.91063 -0.00089 0.00000 0.00241 0.00225 1.91288 A29 1.91063 0.00137 0.00000 0.01321 0.01306 1.92369 A30 1.91063 0.00136 0.00000 0.01340 0.01326 1.92389 A31 3.14159 -0.00122 0.00000 -0.01888 -0.01888 3.12272 A32 3.14159 0.00069 0.00000 0.01062 0.01062 3.15221 D1 3.14140 -0.00059 0.00000 -0.00355 -0.00354 3.13786 D2 1.04700 0.00005 0.00000 -0.00345 -0.00335 1.04366 D3 -1.04739 -0.00028 0.00000 -0.00378 -0.00372 -1.05111 D4 -1.04739 -0.00003 0.00000 0.00412 0.00400 -1.04339 D5 3.14140 0.00061 0.00000 0.00421 0.00420 -3.13759 D6 1.04700 0.00028 0.00000 0.00388 0.00383 1.05083 D7 1.04700 -0.00032 0.00000 0.00009 0.00004 1.04705 D8 -1.04739 0.00032 0.00000 0.00019 0.00024 -1.04715 D9 3.14140 -0.00001 0.00000 -0.00014 -0.00013 3.14127 D10 1.04526 -0.00097 0.00000 -0.00814 -0.00809 1.03717 D11 3.13965 -0.00083 0.00000 -0.01106 -0.01099 3.12866 D12 -1.04914 0.00113 0.00000 0.01492 0.01500 -1.03414 D13 3.13965 -0.00054 0.00000 -0.00224 -0.00230 3.13736 D14 -1.04914 -0.00040 0.00000 -0.00517 -0.00520 -1.05434 D15 1.04526 0.00156 0.00000 0.02081 0.02079 1.06604 D16 -1.04914 -0.00062 0.00000 -0.00333 -0.00337 -1.05251 D17 1.04526 -0.00048 0.00000 -0.00625 -0.00627 1.03899 D18 3.13965 0.00148 0.00000 0.01973 0.01971 -3.12382 D19 3.14136 0.00054 0.00000 0.00283 0.00289 -3.13894 D20 1.04696 0.00043 0.00000 0.00608 0.00611 1.05308 D21 -1.04743 -0.00153 0.00000 -0.01978 -0.01975 -1.06718 D22 -1.04743 0.00095 0.00000 0.00850 0.00846 -1.03897 D23 3.14136 0.00084 0.00000 0.01176 0.01169 -3.13014 D24 1.04696 -0.00112 0.00000 -0.01411 -0.01418 1.03279 D25 1.04696 0.00062 0.00000 0.00391 0.00395 1.05091 D26 -1.04743 0.00051 0.00000 0.00716 0.00717 -1.04026 D27 3.14136 -0.00145 0.00000 -0.01871 -0.01869 3.12267 D28 -1.04738 0.00041 0.00000 0.00365 0.00354 -1.04384 D29 1.04702 0.00010 0.00000 -0.00635 -0.00655 1.04046 D30 3.14141 0.00067 0.00000 0.01290 0.01287 -3.12890 D31 1.04702 -0.00039 0.00000 -0.00358 -0.00347 1.04354 D32 3.14141 -0.00071 0.00000 -0.01359 -0.01357 3.12785 D33 -1.04738 -0.00013 0.00000 0.00566 0.00586 -1.04152 D34 3.14141 0.00003 0.00000 0.00026 0.00026 -3.14151 D35 -1.04738 -0.00029 0.00000 -0.00975 -0.00983 -1.05721 D36 1.04702 0.00029 0.00000 0.00950 0.00959 1.05661 Item Value Threshold Converged? Maximum Force 0.039721 0.000450 NO RMS Force 0.007701 0.000300 NO Maximum Displacement 0.141066 0.001800 NO RMS Displacement 0.044203 0.001200 NO Predicted change in Energy=-8.380425D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.829602 -2.456165 1.206011 2 1 0 1.919371 -2.467669 1.183307 3 1 0 0.455066 -1.432696 1.182659 4 1 0 0.460982 -2.977026 2.088533 5 6 0 -1.200846 -3.184347 0.006374 6 1 0 -1.543561 -2.149589 0.005969 7 1 0 -1.560345 -3.709080 -0.877728 8 1 0 -1.524656 -3.693995 0.913065 9 6 0 0.819990 -4.613816 0.006252 10 1 0 0.443791 -5.127808 -0.877212 11 1 0 1.909823 -4.592844 0.004239 12 1 0 0.448681 -5.089021 0.913485 13 6 0 0.824667 -2.463433 -1.247813 14 1 0 0.453273 -1.437964 -1.223158 15 1 0 1.915274 -2.470808 -1.223247 16 7 0 0.313574 -3.186424 -0.012341 17 6 0 0.354340 -3.128841 -2.471522 18 7 0 -0.028596 -3.670507 -3.422572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090067 0.000000 3 H 1.090097 1.793142 0.000000 4 H 1.089046 1.790469 1.790419 0.000000 5 C 2.468217 3.410946 2.682157 2.672085 0.000000 6 H 2.676937 3.671403 2.427559 3.006646 1.090036 7 H 3.409342 4.230531 3.672737 3.663382 1.089138 8 H 2.675924 3.665819 3.017524 2.416304 1.089349 9 C 2.468800 2.683290 3.411250 2.672800 2.475309 10 H 3.409742 3.674154 4.230489 3.663577 2.694920 11 H 2.678905 2.430362 3.673081 3.009034 3.414694 12 H 2.676304 3.017818 3.666225 2.416901 2.677979 13 C 2.453840 2.666222 2.665748 3.395180 2.489057 14 H 2.660681 3.000135 2.405823 3.651858 2.701428 15 H 2.660864 2.406559 2.999711 3.652274 3.425100 16 N 1.511272 2.127150 2.126876 2.116423 1.514536 17 C 3.768637 4.030415 4.029900 4.563828 2.926031 18 N 4.861575 5.143492 5.142944 5.576098 3.656254 6 7 8 9 10 6 H 0.000000 7 H 1.792544 0.000000 8 H 1.791193 1.791212 0.000000 9 C 3.414496 2.695544 2.676890 0.000000 10 H 3.687732 2.455474 3.022531 1.089138 0.000000 11 H 4.230291 3.687950 3.664634 1.090037 1.792315 12 H 3.665089 3.024709 2.416641 1.089386 1.791123 13 C 2.697957 2.716041 3.420964 2.489346 2.716856 14 H 2.450410 3.054823 3.683114 3.425195 3.706037 15 H 3.684792 3.705756 4.230028 2.702554 3.056902 16 N 2.127043 2.129233 2.119691 1.514678 2.129303 17 C 3.270921 2.557904 3.912218 2.925978 2.558456 18 N 4.045145 2.970517 4.586555 3.656058 2.970813 11 12 13 14 15 11 H 0.000000 12 H 1.791049 0.000000 13 C 2.698072 3.421445 0.000000 14 H 3.685283 4.230305 1.090930 0.000000 15 H 2.451487 3.683960 1.090909 1.790032 0.000000 16 N 2.127512 2.120208 1.519975 2.131363 2.131630 17 C 3.269898 3.912733 1.470184 2.104107 2.104214 18 N 4.043663 4.587086 2.629575 3.170783 3.170953 16 17 18 16 N 0.000000 17 C 2.460194 0.000000 18 N 3.461371 1.159542 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): 4.4888472 1.7660571 1.7502032 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 316.3616132466 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 160 RedAO= T NBF= 160 NBsUse= 160 1.00D-06 NBFU= 160 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85286505. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -306.393491003 A.U. after 13 cycles Convg = 0.2989D-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 -0.000501478 -0.000739749 -0.002030593 2 1 0.000144475 0.000505646 0.001145935 3 1 0.000425265 0.000308597 0.001124666 4 1 0.000675005 0.000959775 0.001159600 5 6 0.002159182 -0.000004639 -0.000306402 6 1 -0.001096919 -0.000176741 0.000078395 7 1 -0.001088170 0.000065822 0.000150841 8 1 -0.000997996 0.000191419 -0.000119074 9 6 -0.000732014 0.002076822 -0.000329985 10 1 0.000424920 -0.001021765 0.000151159 11 1 0.000199858 -0.001059944 0.000087766 12 1 0.000504533 -0.000866996 -0.000144113 13 6 -0.004607864 -0.006534810 -0.008561827 14 1 0.001135853 0.001905599 0.001238750 15 1 0.001399707 0.001700548 0.001208703 16 7 -0.000064821 -0.000205161 0.002340432 17 6 0.002019419 0.002886982 0.002841246 18 7 0.000001047 0.000008593 -0.000035499 ------------------------------------------------------------------- Cartesian Forces: Max 0.008561827 RMS 0.001941038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004290619 RMS 0.001014148 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.16D-03 DEPred=-8.38D-03 R= 9.74D-01 SS= 1.41D+00 RLast= 2.35D-01 DXNew= 5.0454D-01 7.0591D-01 Trust test= 9.74D-01 RLast= 2.35D-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 0.04560 Eigenvalues --- 0.04781 0.04867 0.04871 0.04886 0.05660 Eigenvalues --- 0.05874 0.05891 0.05893 0.05965 0.05966 Eigenvalues --- 0.05971 0.06109 0.14265 0.14486 0.15945 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16922 Eigenvalues --- 0.22105 0.27078 0.28519 0.28519 0.28519 Eigenvalues --- 0.30235 0.36877 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37933 1.27794 RFO step: Lambda=-5.34188862D-04 EMin= 2.29999346D-03 Quartic linear search produced a step of 0.00864. Iteration 1 RMS(Cart)= 0.01481186 RMS(Int)= 0.00011245 Iteration 2 RMS(Cart)= 0.00014630 RMS(Int)= 0.00004145 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05993 0.00011 0.00033 0.00126 0.00159 2.06151 R2 2.05998 0.00012 0.00033 0.00128 0.00161 2.06159 R3 2.05800 0.00025 0.00031 0.00158 0.00189 2.05989 R4 2.85589 0.00188 -0.00047 0.00530 0.00483 2.86072 R5 2.05987 0.00018 0.00033 0.00143 0.00176 2.06163 R6 2.05817 0.00021 0.00031 0.00146 0.00177 2.05995 R7 2.05857 0.00011 0.00032 0.00120 0.00152 2.06009 R8 2.86206 0.00102 -0.00042 0.00241 0.00200 2.86406 R9 2.05817 0.00021 0.00031 0.00148 0.00179 2.05996 R10 2.05987 0.00018 0.00033 0.00143 0.00176 2.06163 R11 2.05864 0.00009 0.00032 0.00116 0.00147 2.06012 R12 2.86233 0.00095 -0.00041 0.00217 0.00175 2.86408 R13 2.06156 0.00143 0.00034 0.00486 0.00520 2.06676 R14 2.06152 0.00142 0.00034 0.00482 0.00516 2.06668 R15 2.87234 0.00265 -0.00033 0.00843 0.00811 2.88044 R16 2.77825 -0.00429 -0.00114 -0.01842 -0.01956 2.75869 R17 2.19122 0.00003 -0.00001 0.00000 -0.00001 2.19121 A1 1.93152 -0.00120 0.00018 -0.00696 -0.00681 1.92471 A2 1.92860 -0.00152 0.00016 -0.00911 -0.00901 1.91960 A3 1.89597 0.00127 -0.00013 0.00765 0.00748 1.90345 A4 1.92848 -0.00150 0.00015 -0.00912 -0.00901 1.91947 A5 1.89556 0.00123 -0.00013 0.00736 0.00719 1.90275 A6 1.88243 0.00191 -0.00024 0.01128 0.01099 1.89342 A7 1.93187 -0.00111 0.00018 -0.00608 -0.00593 1.92594 A8 1.92941 -0.00112 0.00016 -0.00717 -0.00703 1.92238 A9 1.89197 0.00119 -0.00016 0.00696 0.00677 1.89874 A10 1.93063 -0.00105 0.00017 -0.00596 -0.00581 1.92481 A11 1.89585 0.00119 -0.00013 0.00739 0.00723 1.90308 A12 1.88270 0.00105 -0.00024 0.00574 0.00548 1.88818 A13 1.93149 -0.00109 0.00018 -0.00591 -0.00576 1.92573 A14 1.93044 -0.00106 0.00017 -0.00604 -0.00590 1.92454 A15 1.89578 0.00123 -0.00013 0.00765 0.00750 1.90327 A16 1.92912 -0.00110 0.00016 -0.00711 -0.00697 1.92215 A17 1.89244 0.00115 -0.00016 0.00669 0.00650 1.89894 A18 1.88319 0.00103 -0.00024 0.00559 0.00533 1.88852 A19 1.92430 -0.00101 0.00012 -0.02116 -0.02129 1.90301 A20 1.89049 -0.00100 -0.00017 -0.00876 -0.00906 1.88143 A21 1.91277 -0.00031 0.00002 0.00824 0.00823 1.92099 A22 1.89087 -0.00097 -0.00017 -0.00851 -0.00882 1.88206 A23 1.91294 -0.00032 0.00002 0.00827 0.00826 1.92120 A24 1.93232 0.00358 0.00019 0.02136 0.02152 1.95384 A25 1.90795 0.00012 -0.00002 0.00139 0.00136 1.90931 A26 1.90848 0.00012 -0.00002 0.00147 0.00144 1.90993 A27 1.88664 -0.00028 -0.00021 -0.00408 -0.00428 1.88236 A28 1.91288 -0.00005 0.00002 0.00129 0.00130 1.91419 A29 1.92369 0.00003 0.00011 -0.00012 -0.00001 1.92369 A30 1.92389 0.00004 0.00011 0.00002 0.00013 1.92402 A31 3.12272 0.00005 -0.00016 0.00062 0.00046 3.12317 A32 3.15221 -0.00002 0.00009 -0.00028 -0.00019 3.15203 D1 3.13786 0.00004 -0.00003 0.00013 0.00011 3.13796 D2 1.04366 -0.00005 -0.00003 -0.00317 -0.00320 1.04046 D3 -1.05111 -0.00001 -0.00003 -0.00162 -0.00165 -1.05276 D4 -1.04339 0.00005 0.00003 0.00056 0.00059 -1.04280 D5 -3.13759 -0.00004 0.00004 -0.00275 -0.00271 -3.14030 D6 1.05083 0.00000 0.00003 -0.00120 -0.00117 1.04966 D7 1.04705 0.00004 0.00000 0.00025 0.00025 1.04730 D8 -1.04715 -0.00005 0.00000 -0.00305 -0.00305 -1.05020 D9 3.14127 -0.00001 0.00000 -0.00150 -0.00150 3.13976 D10 1.03717 -0.00018 -0.00007 0.00082 0.00075 1.03792 D11 3.12866 0.00002 -0.00009 0.00425 0.00415 3.13281 D12 -1.03414 0.00006 0.00013 0.00503 0.00516 -1.02898 D13 3.13736 -0.00012 -0.00002 0.00188 0.00186 3.13921 D14 -1.05434 0.00007 -0.00004 0.00530 0.00526 -1.04908 D15 1.06604 0.00012 0.00018 0.00608 0.00626 1.07231 D16 -1.05251 -0.00010 -0.00003 0.00222 0.00219 -1.05032 D17 1.03899 0.00010 -0.00005 0.00564 0.00559 1.04458 D18 -3.12382 0.00014 0.00017 0.00643 0.00660 -3.11722 D19 -3.13894 0.00012 0.00002 -0.00001 0.00002 -3.13892 D20 1.05308 -0.00008 0.00005 -0.00338 -0.00333 1.04975 D21 -1.06718 -0.00011 -0.00017 -0.00409 -0.00426 -1.07144 D22 -1.03897 0.00019 0.00007 0.00125 0.00132 -1.03765 D23 -3.13014 -0.00001 0.00010 -0.00213 -0.00203 -3.13217 D24 1.03279 -0.00005 -0.00012 -0.00283 -0.00295 1.02983 D25 1.05091 0.00010 0.00003 -0.00032 -0.00028 1.05063 D26 -1.04026 -0.00010 0.00006 -0.00369 -0.00364 -1.04389 D27 3.12267 -0.00013 -0.00016 -0.00440 -0.00456 3.11811 D28 -1.04384 0.00117 0.00003 0.02061 0.02057 -1.02326 D29 1.04046 0.00117 -0.00006 0.01975 0.01963 1.06009 D30 -3.12890 0.00116 0.00011 0.02129 0.02134 -3.10756 D31 1.04354 -0.00115 -0.00003 -0.01455 -0.01452 1.02902 D32 3.12785 -0.00115 -0.00012 -0.01541 -0.01546 3.11238 D33 -1.04152 -0.00116 0.00005 -0.01387 -0.01375 -1.05527 D34 -3.14151 0.00001 0.00000 0.00313 0.00314 -3.13838 D35 -1.05721 0.00002 -0.00008 0.00228 0.00219 -1.05502 D36 1.05661 0.00001 0.00008 0.00382 0.00390 1.06051 Item Value Threshold Converged? Maximum Force 0.004291 0.000450 NO RMS Force 0.001014 0.000300 NO Maximum Displacement 0.058455 0.001800 NO RMS Displacement 0.014762 0.001200 NO Predicted change in Energy=-2.682754D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.831883 -2.452191 1.199833 2 1 0 1.922578 -2.460659 1.180130 3 1 0 0.461272 -1.426379 1.176916 4 1 0 0.471514 -2.958443 2.095403 5 6 0 -1.205637 -3.189875 0.009508 6 1 0 -1.555354 -2.156513 0.001300 7 1 0 -1.575222 -3.722090 -0.867089 8 1 0 -1.533256 -3.689868 0.921158 9 6 0 0.817917 -4.620279 0.010523 10 1 0 0.440737 -5.146648 -0.866378 11 1 0 1.908761 -4.605404 0.003711 12 1 0 0.454850 -5.096045 0.921726 13 6 0 0.819501 -2.471872 -1.255615 14 1 0 0.459818 -1.439841 -1.214647 15 1 0 1.912470 -2.470456 -1.217319 16 7 0 0.309788 -3.192583 -0.012977 17 6 0 0.361962 -3.113312 -2.484572 18 7 0 -0.013151 -3.639574 -3.447309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090906 0.000000 3 H 1.090947 1.790296 0.000000 4 H 1.090047 1.786365 1.786321 0.000000 5 C 2.472356 3.418749 2.692832 2.686513 0.000000 6 H 2.687528 3.684855 2.445802 3.022672 1.090966 7 H 3.417450 4.244634 3.687215 3.680848 1.090077 8 H 2.683913 3.677066 3.027695 2.435762 1.090152 9 C 2.472905 2.692993 3.418868 2.688572 2.478069 10 H 3.417941 3.687625 4.244510 3.682571 2.703087 11 H 2.688252 2.446238 3.684811 3.025448 3.420999 12 H 2.685044 3.027582 3.678533 2.438675 2.687534 13 C 2.455558 2.673903 2.671814 3.403993 2.493442 14 H 2.644428 2.986084 2.391601 3.641801 2.708305 15 H 2.647759 2.397491 2.988049 3.645355 3.427137 16 N 1.513827 2.135488 2.135010 2.127497 1.515594 17 C 3.772631 4.036275 4.032629 4.583901 2.946806 18 N 4.870307 5.152677 5.148472 5.605399 3.684269 6 7 8 9 10 6 H 0.000000 7 H 1.790399 0.000000 8 H 1.788241 1.789029 0.000000 9 C 3.420912 2.702602 2.687552 0.000000 10 H 3.698398 2.468493 3.035480 1.090084 0.000000 11 H 4.242306 3.698199 3.677961 1.090967 1.790278 12 H 3.678172 3.034601 2.435138 1.090166 1.788876 13 C 2.705406 2.729230 3.428895 2.493744 2.729357 14 H 2.460297 3.077474 3.687360 3.427019 3.723180 15 H 3.689092 3.721995 4.234747 2.706913 3.074274 16 N 2.133635 2.136152 2.125256 1.515606 2.136307 17 C 3.281939 2.596064 3.939957 2.950312 2.599848 18 N 4.058419 3.017352 4.625662 3.689046 3.022994 11 12 13 14 15 11 H 0.000000 12 H 1.788110 0.000000 13 C 2.706353 3.429295 0.000000 14 H 3.688444 4.234612 1.093682 0.000000 15 H 2.459457 3.686989 1.093641 1.781116 0.000000 16 N 2.133789 2.125530 1.524264 2.130404 2.130845 17 C 3.287929 3.942426 1.459836 2.103043 2.103156 18 N 4.066462 4.629125 2.619229 3.169748 3.169812 16 17 18 16 N 0.000000 17 C 2.473416 0.000000 18 N 3.478322 1.159537 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): 4.4682665 1.7531633 1.7367084 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.7123064705 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 160 RedAO= T NBF= 160 NBsUse= 160 1.00D-06 NBFU= 160 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85286665. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -306.393748176 A.U. after 11 cycles Convg = 0.5081D-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 -0.000085707 -0.000122197 -0.000486940 2 1 -0.000349837 -0.000062466 -0.000004508 3 1 0.000042649 -0.000361787 0.000010883 4 1 0.000068747 0.000082512 -0.000271941 5 6 0.000561776 -0.000005020 -0.000027616 6 1 0.000102321 -0.000355204 -0.000008258 7 1 0.000178144 0.000175139 0.000165971 8 1 0.000005902 0.000122342 -0.000299524 9 6 -0.000196179 0.000571824 -0.000054999 10 1 0.000092211 0.000224245 0.000155160 11 1 -0.000367054 -0.000033194 -0.000008503 12 1 0.000123844 0.000031749 -0.000303406 13 6 0.000089674 0.000169250 -0.001134116 14 1 0.000506388 0.000082730 0.000343034 15 1 -0.000093066 0.000503112 0.000351219 16 7 -0.000236992 -0.000360918 0.001464275 17 6 -0.000407296 -0.000624715 0.000301578 18 7 -0.000035525 -0.000037403 -0.000192308 ------------------------------------------------------------------- Cartesian Forces: Max 0.001464275 RMS 0.000361419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001220255 RMS 0.000281459 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 Update second derivatives using D2CorX and points 1 2 3 DE= -2.57D-04 DEPred=-2.68D-04 R= 9.59D-01 SS= 1.41D+00 RLast= 7.04D-02 DXNew= 8.4853D-01 2.1128D-01 Trust test= 9.59D-01 RLast= 7.04D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00231 0.04514 Eigenvalues --- 0.04771 0.04867 0.04870 0.04918 0.05494 Eigenvalues --- 0.05520 0.05801 0.05816 0.05832 0.05867 Eigenvalues --- 0.05907 0.05916 0.14247 0.14553 0.15717 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16040 0.16715 Eigenvalues --- 0.23965 0.26671 0.28519 0.28519 0.29019 Eigenvalues --- 0.32770 0.36975 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37238 0.38275 1.27802 RFO step: Lambda=-3.46530703D-05 EMin= 2.29966472D-03 Quartic linear search produced a step of -0.03615. Iteration 1 RMS(Cart)= 0.00548879 RMS(Int)= 0.00001633 Iteration 2 RMS(Cart)= 0.00001841 RMS(Int)= 0.00000163 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000163 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06151 -0.00035 -0.00006 -0.00066 -0.00072 2.06079 R2 2.06159 -0.00035 -0.00006 -0.00067 -0.00073 2.06086 R3 2.05989 -0.00029 -0.00007 -0.00047 -0.00054 2.05935 R4 2.86072 -0.00094 -0.00017 -0.00283 -0.00300 2.85772 R5 2.06163 -0.00037 -0.00006 -0.00069 -0.00076 2.06087 R6 2.05995 -0.00028 -0.00006 -0.00047 -0.00053 2.05941 R7 2.06009 -0.00031 -0.00005 -0.00057 -0.00063 2.05946 R8 2.86406 -0.00085 -0.00007 -0.00278 -0.00285 2.86121 R9 2.05996 -0.00027 -0.00006 -0.00043 -0.00050 2.05946 R10 2.06163 -0.00037 -0.00006 -0.00070 -0.00076 2.06087 R11 2.06012 -0.00031 -0.00005 -0.00057 -0.00062 2.05950 R12 2.86408 -0.00087 -0.00006 -0.00286 -0.00293 2.86115 R13 2.06676 -0.00008 -0.00019 0.00038 0.00019 2.06695 R14 2.06668 -0.00008 -0.00019 0.00038 0.00019 2.06687 R15 2.88044 0.00033 -0.00029 0.00180 0.00151 2.88195 R16 2.75869 0.00034 0.00071 -0.00102 -0.00032 2.75837 R17 2.19121 0.00019 0.00000 0.00014 0.00014 2.19135 A1 1.92471 0.00008 0.00025 0.00027 0.00052 1.92522 A2 1.91960 0.00004 0.00033 -0.00076 -0.00043 1.91916 A3 1.90345 -0.00003 -0.00027 0.00060 0.00033 1.90378 A4 1.91947 0.00004 0.00033 -0.00081 -0.00049 1.91898 A5 1.90275 -0.00003 -0.00026 0.00056 0.00030 1.90305 A6 1.89342 -0.00010 -0.00040 0.00018 -0.00022 1.89320 A7 1.92594 0.00002 0.00021 -0.00089 -0.00067 1.92526 A8 1.92238 -0.00004 0.00025 -0.00044 -0.00019 1.92219 A9 1.89874 0.00002 -0.00024 0.00068 0.00044 1.89918 A10 1.92481 0.00001 0.00021 -0.00041 -0.00020 1.92462 A11 1.90308 -0.00017 -0.00026 -0.00060 -0.00086 1.90222 A12 1.88818 0.00017 -0.00020 0.00172 0.00152 1.88970 A13 1.92573 0.00002 0.00021 -0.00085 -0.00064 1.92510 A14 1.92454 0.00000 0.00021 -0.00050 -0.00029 1.92425 A15 1.90327 -0.00019 -0.00027 -0.00068 -0.00095 1.90233 A16 1.92215 -0.00006 0.00025 -0.00051 -0.00026 1.92190 A17 1.89894 0.00004 -0.00024 0.00080 0.00057 1.89951 A18 1.88852 0.00019 -0.00019 0.00180 0.00160 1.89012 A19 1.90301 -0.00032 0.00077 -0.00619 -0.00541 1.89760 A20 1.88143 0.00012 0.00033 -0.00095 -0.00062 1.88080 A21 1.92099 0.00067 -0.00030 0.00531 0.00502 1.92601 A22 1.88206 0.00009 0.00032 -0.00125 -0.00093 1.88113 A23 1.92120 0.00066 -0.00030 0.00498 0.00468 1.92588 A24 1.95384 -0.00122 -0.00078 -0.00232 -0.00310 1.95074 A25 1.90931 0.00003 -0.00005 0.00171 0.00166 1.91097 A26 1.90993 0.00006 -0.00005 0.00187 0.00182 1.91175 A27 1.88236 0.00019 0.00015 0.00202 0.00218 1.88454 A28 1.91419 0.00003 -0.00005 -0.00088 -0.00094 1.91325 A29 1.92369 -0.00013 0.00000 -0.00219 -0.00219 1.92150 A30 1.92402 -0.00017 0.00000 -0.00242 -0.00243 1.92159 A31 3.12317 0.00012 -0.00002 0.00230 0.00228 3.12545 A32 3.15203 -0.00007 0.00001 -0.00137 -0.00136 3.15067 D1 3.13796 0.00002 0.00000 0.00221 0.00221 3.14017 D2 1.04046 -0.00007 0.00012 0.00110 0.00122 1.04167 D3 -1.05276 -0.00001 0.00006 0.00175 0.00181 -1.05095 D4 -1.04280 0.00007 -0.00002 0.00324 0.00321 -1.03959 D5 -3.14030 -0.00001 0.00010 0.00212 0.00222 -3.13808 D6 1.04966 0.00004 0.00004 0.00277 0.00282 1.05248 D7 1.04730 0.00004 -0.00001 0.00268 0.00267 1.04997 D8 -1.05020 -0.00004 0.00011 0.00157 0.00168 -1.04852 D9 3.13976 0.00001 0.00005 0.00222 0.00227 -3.14115 D10 1.03792 0.00005 -0.00003 -0.00669 -0.00671 1.03121 D11 3.13281 0.00015 -0.00015 -0.00388 -0.00403 3.12879 D12 -1.02898 -0.00012 -0.00019 -0.00889 -0.00907 -1.03806 D13 3.13921 -0.00002 -0.00007 -0.00771 -0.00778 3.13143 D14 -1.04908 0.00008 -0.00019 -0.00491 -0.00510 -1.05418 D15 1.07231 -0.00019 -0.00023 -0.00991 -0.01014 1.06217 D16 -1.05032 -0.00001 -0.00008 -0.00754 -0.00762 -1.05794 D17 1.04458 0.00009 -0.00020 -0.00473 -0.00493 1.03964 D18 -3.11722 -0.00019 -0.00024 -0.00974 -0.00998 -3.12720 D19 -3.13892 0.00001 0.00000 0.00762 0.00762 -3.13130 D20 1.04975 -0.00007 0.00012 0.00492 0.00504 1.05478 D21 -1.07144 0.00018 0.00015 0.00978 0.00994 -1.06150 D22 -1.03765 -0.00005 -0.00005 0.00667 0.00662 -1.03102 D23 -3.13217 -0.00014 0.00007 0.00397 0.00404 -3.12813 D24 1.02983 0.00012 0.00011 0.00883 0.00894 1.03877 D25 1.05063 0.00001 0.00001 0.00756 0.00757 1.05820 D26 -1.04389 -0.00007 0.00013 0.00486 0.00499 -1.03890 D27 3.11811 0.00018 0.00016 0.00972 0.00989 3.12799 D28 -1.02326 0.00014 -0.00074 0.00142 0.00068 -1.02258 D29 1.06009 0.00021 -0.00071 0.00345 0.00274 1.06283 D30 -3.10756 0.00005 -0.00077 -0.00067 -0.00144 -3.10900 D31 1.02902 -0.00013 0.00052 -0.00702 -0.00650 1.02252 D32 3.11238 -0.00006 0.00056 -0.00500 -0.00444 3.10794 D33 -1.05527 -0.00022 0.00050 -0.00912 -0.00862 -1.06389 D34 -3.13838 -0.00002 -0.00011 -0.00311 -0.00322 3.14159 D35 -1.05502 0.00006 -0.00008 -0.00108 -0.00116 -1.05618 D36 1.06051 -0.00010 -0.00014 -0.00520 -0.00534 1.05517 Item Value Threshold Converged? Maximum Force 0.001220 0.000450 NO RMS Force 0.000281 0.000300 YES Maximum Displacement 0.021736 0.001800 NO RMS Displacement 0.005490 0.001200 NO Predicted change in Energy=-1.770516D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.832780 -2.451864 1.200227 2 1 0 1.923080 -2.458990 1.179335 3 1 0 0.460520 -1.427015 1.179422 4 1 0 0.474539 -2.959474 2.095532 5 6 0 -1.203601 -3.188605 0.009603 6 1 0 -1.553677 -2.155756 0.007949 7 1 0 -1.571197 -3.714005 -0.871579 8 1 0 -1.533724 -3.695132 0.916332 9 6 0 0.816729 -4.617825 0.009081 10 1 0 0.443933 -5.139085 -0.872406 11 1 0 1.907210 -4.604413 0.007742 12 1 0 0.448898 -5.098600 0.915339 13 6 0 0.818444 -2.472270 -1.256516 14 1 0 0.459493 -1.439870 -1.215672 15 1 0 1.911413 -2.465854 -1.215901 16 7 0 0.310342 -3.191104 -0.011156 17 6 0 0.359921 -3.121092 -2.481023 18 7 0 -0.014673 -3.651076 -3.442008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090524 0.000000 3 H 1.090561 1.789987 0.000000 4 H 1.089760 1.785546 1.785465 0.000000 5 C 2.471279 3.417126 2.690906 2.686961 0.000000 6 H 2.684098 3.681295 2.441394 3.019541 1.090565 7 H 3.415331 4.241613 3.683043 3.682133 1.089795 8 H 2.688243 3.680586 3.031597 2.442299 1.089821 9 C 2.471938 2.693340 3.417287 2.687099 2.474753 10 H 3.415870 3.685163 4.241431 3.682431 2.701237 11 H 2.685124 2.444529 3.682608 3.019476 3.417844 12 H 2.689561 3.034872 3.681088 2.443229 2.683131 13 C 2.456870 2.674653 2.674783 3.404683 2.490956 14 H 2.645759 2.986093 2.395129 3.643281 2.706521 15 H 2.646001 2.395275 2.986947 3.643331 3.424550 16 N 1.512239 2.134054 2.133551 2.125735 1.514088 17 C 3.771348 4.034856 4.034709 4.580842 2.941492 18 N 4.868945 5.150997 5.150715 5.601963 3.679816 6 7 8 9 10 6 H 0.000000 7 H 1.789418 0.000000 8 H 1.787523 1.788403 0.000000 9 C 3.417690 2.700859 2.683113 0.000000 10 H 3.696717 2.468116 3.032443 1.089820 0.000000 11 H 4.239535 3.696666 3.673193 1.090564 1.789333 12 H 3.673417 3.031660 2.429097 1.089839 1.788211 13 C 2.706661 2.720380 3.427733 2.491013 2.720238 14 H 2.462234 3.068190 3.688436 3.424476 3.715139 15 H 3.687928 3.715509 4.233971 2.707378 3.068818 16 N 2.132340 2.133997 2.124819 1.514058 2.134064 17 C 3.284617 2.582842 3.931595 2.941004 2.582054 18 N 4.062846 3.005633 4.615689 3.679109 3.004553 11 12 13 14 15 11 H 0.000000 12 H 1.787352 0.000000 13 C 2.707358 3.427992 0.000000 14 H 3.688761 4.234102 1.093784 0.000000 15 H 2.463890 3.689510 1.093741 1.777839 0.000000 16 N 2.132554 2.125119 1.525061 2.130710 2.130921 17 C 3.284554 3.931124 1.459668 2.106545 2.106417 18 N 4.062420 4.614834 2.619168 3.173458 3.173343 16 17 18 16 N 0.000000 17 C 2.471356 0.000000 18 N 3.476773 1.159610 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): 4.4776783 1.7562328 1.7395559 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9148470945 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 160 RedAO= T NBF= 160 NBsUse= 160 1.00D-06 NBFU= 160 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85286519. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -306.393765236 A.U. after 9 cycles Convg = 0.7210D-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 -0.000050662 -0.000062384 -0.000185356 2 1 -0.000087149 -0.000028846 -0.000004052 3 1 0.000009271 -0.000086747 -0.000010363 4 1 -0.000000930 -0.000000569 -0.000064415 5 6 0.000019852 0.000056045 -0.000000335 6 1 0.000012299 -0.000083012 -0.000006556 7 1 -0.000002004 0.000011092 0.000104677 8 1 0.000001011 0.000041793 -0.000061955 9 6 0.000043129 0.000030724 0.000013134 10 1 0.000024683 0.000001933 0.000114849 11 1 -0.000074583 -0.000017614 -0.000013453 12 1 0.000046241 0.000012754 -0.000063276 13 6 0.000333413 0.000459103 -0.000132013 14 1 0.000067894 -0.000097551 -0.000032180 15 1 -0.000115464 0.000036997 -0.000037257 16 7 -0.000154887 -0.000246373 0.000578731 17 6 -0.000048176 0.000003312 -0.000222992 18 7 -0.000023939 -0.000030657 0.000022811 ------------------------------------------------------------------- Cartesian Forces: Max 0.000578731 RMS 0.000133464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000573339 RMS 0.000086470 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.71D-05 DEPred=-1.77D-05 R= 9.64D-01 SS= 1.41D+00 RLast= 3.75D-02 DXNew= 8.4853D-01 1.1263D-01 Trust test= 9.64D-01 RLast= 3.75D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00258 0.04640 Eigenvalues --- 0.04767 0.04867 0.04897 0.05099 0.05268 Eigenvalues --- 0.05541 0.05813 0.05820 0.05862 0.05868 Eigenvalues --- 0.05897 0.05910 0.14262 0.14531 0.15672 Eigenvalues --- 0.15974 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16114 0.16585 Eigenvalues --- 0.23651 0.25539 0.28125 0.28519 0.28733 Eigenvalues --- 0.33236 0.37075 0.37224 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37269 0.37585 1.27796 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.34212295D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.96344 0.03656 Iteration 1 RMS(Cart)= 0.00321468 RMS(Int)= 0.00000540 Iteration 2 RMS(Cart)= 0.00000605 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06079 -0.00009 0.00003 -0.00033 -0.00030 2.06049 R2 2.06086 -0.00008 0.00003 -0.00032 -0.00029 2.06057 R3 2.05935 -0.00005 0.00002 -0.00021 -0.00019 2.05915 R4 2.85772 -0.00034 0.00011 -0.00161 -0.00150 2.85622 R5 2.06087 -0.00008 0.00003 -0.00032 -0.00029 2.06058 R6 2.05941 -0.00009 0.00002 -0.00030 -0.00028 2.05913 R7 2.05946 -0.00007 0.00002 -0.00028 -0.00026 2.05921 R8 2.86121 -0.00003 0.00010 -0.00053 -0.00043 2.86078 R9 2.05946 -0.00010 0.00002 -0.00034 -0.00032 2.05914 R10 2.06087 -0.00008 0.00003 -0.00031 -0.00028 2.06059 R11 2.05950 -0.00007 0.00002 -0.00027 -0.00025 2.05925 R12 2.86115 -0.00001 0.00011 -0.00049 -0.00038 2.86077 R13 2.06695 -0.00012 -0.00001 -0.00027 -0.00027 2.06668 R14 2.06687 -0.00011 -0.00001 -0.00026 -0.00026 2.06661 R15 2.88195 0.00057 -0.00006 0.00215 0.00210 2.88405 R16 2.75837 0.00020 0.00001 0.00060 0.00061 2.75898 R17 2.19135 0.00000 -0.00001 0.00002 0.00002 2.19136 A1 1.92522 0.00003 -0.00002 0.00039 0.00037 1.92559 A2 1.91916 0.00002 0.00002 0.00000 0.00002 1.91918 A3 1.90378 -0.00001 -0.00001 0.00000 -0.00001 1.90377 A4 1.91898 0.00003 0.00002 0.00002 0.00004 1.91902 A5 1.90305 -0.00002 -0.00001 -0.00003 -0.00004 1.90301 A6 1.89320 -0.00005 0.00001 -0.00040 -0.00039 1.89280 A7 1.92526 -0.00002 0.00002 -0.00010 -0.00008 1.92519 A8 1.92219 -0.00002 0.00001 -0.00017 -0.00016 1.92203 A9 1.89918 0.00001 -0.00002 0.00017 0.00015 1.89933 A10 1.92462 -0.00004 0.00001 -0.00033 -0.00033 1.92429 A11 1.90222 0.00004 0.00003 0.00015 0.00018 1.90240 A12 1.88970 0.00002 -0.00006 0.00031 0.00025 1.88995 A13 1.92510 -0.00002 0.00002 -0.00014 -0.00011 1.92498 A14 1.92425 -0.00004 0.00001 -0.00036 -0.00035 1.92390 A15 1.90233 0.00006 0.00003 0.00024 0.00027 1.90260 A16 1.92190 -0.00002 0.00001 -0.00022 -0.00021 1.92169 A17 1.89951 0.00001 -0.00002 0.00020 0.00018 1.89969 A18 1.89012 0.00002 -0.00006 0.00030 0.00024 1.89036 A19 1.89760 -0.00005 0.00020 -0.00119 -0.00099 1.89661 A20 1.88080 0.00004 0.00002 0.00007 0.00009 1.88089 A21 1.92601 -0.00004 -0.00018 0.00041 0.00023 1.92624 A22 1.88113 0.00006 0.00003 0.00027 0.00030 1.88143 A23 1.92588 -0.00002 -0.00017 0.00076 0.00059 1.92647 A24 1.95074 0.00001 0.00011 -0.00037 -0.00026 1.95048 A25 1.91097 -0.00001 -0.00006 -0.00021 -0.00027 1.91069 A26 1.91175 -0.00003 -0.00007 -0.00020 -0.00027 1.91148 A27 1.88454 -0.00002 -0.00008 -0.00007 -0.00015 1.88439 A28 1.91325 0.00002 0.00003 0.00029 0.00032 1.91357 A29 1.92150 0.00000 0.00008 -0.00009 -0.00001 1.92149 A30 1.92159 0.00004 0.00009 0.00028 0.00037 1.92196 A31 3.12545 -0.00009 -0.00008 -0.00136 -0.00144 3.12401 A32 3.15067 0.00005 0.00005 0.00085 0.00090 3.15157 D1 3.14017 -0.00001 -0.00008 -0.00123 -0.00131 3.13886 D2 1.04167 -0.00001 -0.00004 -0.00133 -0.00137 1.04030 D3 -1.05095 -0.00003 -0.00007 -0.00150 -0.00157 -1.05252 D4 -1.03959 0.00001 -0.00012 -0.00077 -0.00089 -1.04047 D5 -3.13808 0.00001 -0.00008 -0.00087 -0.00095 -3.13903 D6 1.05248 -0.00001 -0.00010 -0.00104 -0.00115 1.05133 D7 1.04997 0.00000 -0.00010 -0.00100 -0.00110 1.04888 D8 -1.04852 0.00000 -0.00006 -0.00110 -0.00116 -1.04968 D9 -3.14115 -0.00002 -0.00008 -0.00127 -0.00135 3.14068 D10 1.03121 0.00001 0.00025 0.00439 0.00464 1.03585 D11 3.12879 -0.00003 0.00015 0.00419 0.00434 3.13312 D12 -1.03806 0.00004 0.00033 0.00467 0.00500 -1.03306 D13 3.13143 0.00002 0.00028 0.00446 0.00474 3.13617 D14 -1.05418 -0.00001 0.00019 0.00426 0.00444 -1.04973 D15 1.06217 0.00005 0.00037 0.00473 0.00510 1.06727 D16 -1.05794 0.00001 0.00028 0.00432 0.00460 -1.05334 D17 1.03964 -0.00002 0.00018 0.00412 0.00430 1.04394 D18 -3.12720 0.00004 0.00036 0.00459 0.00496 -3.12224 D19 -3.13130 -0.00002 -0.00028 -0.00454 -0.00482 -3.13612 D20 1.05478 0.00000 -0.00018 -0.00433 -0.00451 1.05027 D21 -1.06150 -0.00004 -0.00036 -0.00458 -0.00495 -1.06645 D22 -1.03102 -0.00001 -0.00024 -0.00444 -0.00468 -1.03571 D23 -3.12813 0.00001 -0.00015 -0.00423 -0.00438 -3.13251 D24 1.03877 -0.00002 -0.00033 -0.00449 -0.00481 1.03396 D25 1.05820 -0.00002 -0.00028 -0.00441 -0.00469 1.05351 D26 -1.03890 0.00001 -0.00018 -0.00420 -0.00438 -1.04329 D27 3.12799 -0.00003 -0.00036 -0.00445 -0.00482 3.12318 D28 -1.02258 0.00001 -0.00002 0.00408 0.00406 -1.01852 D29 1.06283 -0.00002 -0.00010 0.00373 0.00363 1.06646 D30 -3.10900 0.00003 0.00005 0.00421 0.00426 -3.10474 D31 1.02252 0.00000 0.00024 0.00286 0.00310 1.02562 D32 3.10794 -0.00003 0.00016 0.00251 0.00267 3.11061 D33 -1.06389 0.00003 0.00032 0.00299 0.00330 -1.06059 D34 3.14159 0.00002 0.00012 0.00376 0.00387 -3.13772 D35 -1.05618 0.00000 0.00004 0.00340 0.00345 -1.05274 D36 1.05517 0.00005 0.00020 0.00388 0.00408 1.05925 Item Value Threshold Converged? Maximum Force 0.000573 0.000450 NO RMS Force 0.000086 0.000300 YES Maximum Displacement 0.011336 0.001800 NO RMS Displacement 0.003215 0.001200 NO Predicted change in Energy=-2.064377D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.831437 -2.452548 1.200206 2 1 0 1.921603 -2.460497 1.181041 3 1 0 0.459654 -1.427710 1.178519 4 1 0 0.471413 -2.959834 2.094856 5 6 0 -1.203085 -3.189341 0.008664 6 1 0 -1.553500 -2.156790 0.001950 7 1 0 -1.570073 -3.718916 -0.870082 8 1 0 -1.533953 -3.691639 0.917310 9 6 0 0.817651 -4.617863 0.010033 10 1 0 0.442153 -5.141061 -0.868947 11 1 0 1.907970 -4.604188 0.004940 12 1 0 0.453301 -5.097334 0.918227 13 6 0 0.819875 -2.471736 -1.256688 14 1 0 0.463949 -1.438516 -1.213985 15 1 0 1.912746 -2.467408 -1.216967 16 7 0 0.310645 -3.191590 -0.011017 17 6 0 0.358226 -3.117924 -2.481798 18 7 0 -0.019581 -3.647135 -3.441963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090363 0.000000 3 H 1.090406 1.789958 0.000000 4 H 1.089657 1.785342 1.785276 0.000000 5 C 2.470206 3.416045 2.690094 2.684923 0.000000 6 H 2.685371 3.682233 2.443085 3.020829 1.090412 7 H 3.414240 4.240581 3.683230 3.678957 1.089644 8 H 2.685228 3.677790 3.027883 2.437960 1.089685 9 C 2.470889 2.691506 3.416226 2.686155 2.474682 10 H 3.414826 3.684651 4.240448 3.680045 2.699300 11 H 2.686473 2.445161 3.683058 3.022473 3.417670 12 H 2.686520 3.029504 3.678849 2.440019 2.685398 13 C 2.456997 2.675155 2.673945 3.404778 2.491674 14 H 2.644168 2.984183 2.392532 3.641825 2.709107 15 H 2.648052 2.398035 2.988445 3.645284 3.425166 16 N 1.511446 2.133234 2.132715 2.124678 1.513860 17 C 3.771447 4.036428 4.032993 4.580782 2.940271 18 N 4.868368 5.152521 5.148239 5.600876 3.676558 6 7 8 9 10 6 H 0.000000 7 H 1.789121 0.000000 8 H 1.787184 1.787964 0.000000 9 C 3.417500 2.698877 2.685346 0.000000 10 H 3.694180 2.464052 3.032578 1.089652 0.000000 11 H 4.239285 3.694070 3.675867 1.090417 1.789003 12 H 3.676087 3.031853 2.434165 1.089706 1.787744 13 C 2.704860 2.723376 3.428547 2.492078 2.723659 14 H 2.462624 3.075019 3.689253 3.425138 3.718651 15 H 3.687425 3.717073 4.234810 2.707253 3.071186 16 N 2.132139 2.133815 2.124708 1.513854 2.133958 17 C 3.278335 2.584020 3.932356 2.944506 2.588709 18 N 4.053957 3.003956 4.615036 3.682329 3.010884 11 12 13 14 15 11 H 0.000000 12 H 1.786994 0.000000 13 C 2.706106 3.429053 0.000000 14 H 3.686794 4.234783 1.093640 0.000000 15 H 2.461485 3.688569 1.093601 1.776975 0.000000 16 N 2.132401 2.125020 1.526172 2.131642 2.132013 17 C 3.285507 3.935388 1.459991 2.106879 2.107012 18 N 4.063563 4.619302 2.619480 3.174222 3.174310 16 17 18 16 N 0.000000 17 C 2.472337 0.000000 18 N 3.476774 1.159620 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): 4.4771584 1.7562056 1.7394219 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9081109745 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 160 RedAO= T NBF= 160 NBsUse= 160 1.00D-06 NBFU= 160 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85286519. SCF Done: E(RB3LYP) = -306.393766611 A.U. after 8 cycles Convg = 0.4736D-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 0.000016070 0.000013106 -0.000032849 2 1 0.000026217 0.000020269 0.000021977 3 1 0.000007380 0.000023189 0.000031341 4 1 0.000015188 0.000008119 0.000034265 5 6 -0.000030681 0.000009449 -0.000057334 6 1 -0.000010189 0.000020489 0.000009120 7 1 -0.000026125 0.000008455 0.000001082 8 1 0.000013877 -0.000027676 0.000027272 9 6 0.000025326 0.000008505 -0.000087440 10 1 0.000007855 -0.000017621 -0.000022161 11 1 0.000023007 0.000002378 0.000005833 12 1 -0.000028010 -0.000002163 0.000020949 13 6 0.000097803 0.000149759 -0.000080787 14 1 -0.000074832 -0.000057828 -0.000003177 15 1 -0.000033574 -0.000079984 -0.000004639 16 7 -0.000065682 -0.000078030 0.000062236 17 6 0.000036301 -0.000011951 0.000059564 18 7 0.000000071 0.000011535 0.000014747 ------------------------------------------------------------------- Cartesian Forces: Max 0.000149759 RMS 0.000042859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000098008 RMS 0.000028035 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.38D-06 DEPred=-2.06D-06 R= 6.66D-01 SS= 1.41D+00 RLast= 2.33D-02 DXNew= 8.4853D-01 6.9770D-02 Trust test= 6.66D-01 RLast= 2.33D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00229 0.00230 0.00230 0.00329 0.04501 Eigenvalues --- 0.04782 0.04866 0.04901 0.05142 0.05510 Eigenvalues --- 0.05740 0.05817 0.05839 0.05871 0.05890 Eigenvalues --- 0.05902 0.05946 0.14282 0.14446 0.15120 Eigenvalues --- 0.15995 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16070 0.16302 0.16698 Eigenvalues --- 0.21923 0.25530 0.28361 0.28564 0.29520 Eigenvalues --- 0.33450 0.36670 0.37218 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37236 Eigenvalues --- 0.37254 0.37952 1.27815 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.75428935D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.75077 0.25172 -0.00249 Iteration 1 RMS(Cart)= 0.00195965 RMS(Int)= 0.00000162 Iteration 2 RMS(Cart)= 0.00000224 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06049 0.00002 0.00007 -0.00005 0.00002 2.06051 R2 2.06057 0.00002 0.00007 -0.00006 0.00002 2.06059 R3 2.05915 0.00002 0.00005 -0.00003 0.00002 2.05918 R4 2.85622 0.00010 0.00037 -0.00023 0.00013 2.85635 R5 2.06058 0.00002 0.00007 -0.00005 0.00002 2.06060 R6 2.05913 0.00000 0.00007 -0.00009 -0.00002 2.05911 R7 2.05921 0.00003 0.00006 -0.00003 0.00004 2.05924 R8 2.86078 0.00005 0.00010 0.00004 0.00014 2.86092 R9 2.05914 0.00002 0.00008 -0.00006 0.00001 2.05916 R10 2.06059 0.00002 0.00007 -0.00005 0.00002 2.06061 R11 2.05925 0.00003 0.00006 -0.00002 0.00004 2.05929 R12 2.86077 0.00002 0.00009 -0.00004 0.00004 2.86081 R13 2.06668 -0.00003 0.00007 -0.00017 -0.00010 2.06658 R14 2.06661 -0.00003 0.00007 -0.00017 -0.00010 2.06651 R15 2.88405 0.00002 -0.00052 0.00080 0.00028 2.88433 R16 2.75898 -0.00007 -0.00015 0.00005 -0.00010 2.75888 R17 2.19136 -0.00002 0.00000 -0.00001 -0.00001 2.19135 A1 1.92559 -0.00003 -0.00009 -0.00004 -0.00013 1.92546 A2 1.91918 -0.00003 -0.00001 -0.00013 -0.00014 1.91904 A3 1.90377 0.00003 0.00000 0.00012 0.00013 1.90390 A4 1.91902 -0.00003 -0.00001 -0.00012 -0.00013 1.91889 A5 1.90301 0.00004 0.00001 0.00015 0.00016 1.90317 A6 1.89280 0.00004 0.00010 0.00003 0.00013 1.89293 A7 1.92519 -0.00002 0.00002 -0.00003 -0.00002 1.92517 A8 1.92203 0.00001 0.00004 -0.00005 -0.00001 1.92202 A9 1.89933 0.00000 -0.00004 0.00005 0.00002 1.89935 A10 1.92429 0.00000 0.00008 -0.00012 -0.00004 1.92425 A11 1.90240 0.00005 -0.00005 0.00031 0.00026 1.90267 A12 1.88995 -0.00004 -0.00006 -0.00015 -0.00021 1.88974 A13 1.92498 -0.00001 0.00003 -0.00002 0.00000 1.92499 A14 1.92390 0.00000 0.00009 -0.00012 -0.00004 1.92386 A15 1.90260 0.00002 -0.00007 0.00024 0.00017 1.90276 A16 1.92169 0.00001 0.00005 -0.00004 0.00001 1.92170 A17 1.89969 0.00000 -0.00004 0.00007 0.00002 1.89971 A18 1.89036 -0.00003 -0.00006 -0.00012 -0.00017 1.89019 A19 1.89661 0.00008 0.00023 0.00045 0.00068 1.89729 A20 1.88089 -0.00003 -0.00002 0.00002 0.00000 1.88089 A21 1.92624 0.00003 -0.00004 0.00006 0.00001 1.92625 A22 1.88143 -0.00004 -0.00008 -0.00006 -0.00013 1.88130 A23 1.92647 0.00001 -0.00014 -0.00013 -0.00027 1.92620 A24 1.95048 -0.00005 0.00006 -0.00032 -0.00026 1.95022 A25 1.91069 -0.00001 0.00007 0.00000 0.00008 1.91077 A26 1.91148 0.00002 0.00007 0.00003 0.00010 1.91158 A27 1.88439 -0.00001 0.00004 -0.00021 -0.00016 1.88423 A28 1.91357 0.00001 -0.00008 0.00027 0.00018 1.91375 A29 1.92149 0.00002 0.00000 0.00008 0.00007 1.92156 A30 1.92196 -0.00004 -0.00010 -0.00017 -0.00027 1.92169 A31 3.12401 -0.00001 0.00036 -0.00065 -0.00028 3.12373 A32 3.15157 0.00000 -0.00023 0.00031 0.00009 3.15166 D1 3.13886 0.00001 0.00033 0.00043 0.00077 3.13962 D2 1.04030 -0.00002 0.00034 0.00009 0.00043 1.04074 D3 -1.05252 0.00002 0.00040 0.00041 0.00080 -1.05172 D4 -1.04047 0.00001 0.00023 0.00055 0.00078 -1.03970 D5 -3.13903 -0.00002 0.00024 0.00020 0.00045 -3.13858 D6 1.05133 0.00002 0.00029 0.00052 0.00081 1.05214 D7 1.04888 0.00001 0.00028 0.00050 0.00078 1.04966 D8 -1.04968 -0.00002 0.00029 0.00016 0.00045 -1.04923 D9 3.14068 0.00002 0.00034 0.00048 0.00082 3.14150 D10 1.03585 -0.00002 -0.00117 -0.00001 -0.00118 1.03466 D11 3.13312 0.00001 -0.00109 0.00019 -0.00090 3.13222 D12 -1.03306 -0.00002 -0.00127 0.00020 -0.00107 -1.03413 D13 3.13617 -0.00001 -0.00120 0.00017 -0.00103 3.13514 D14 -1.04973 0.00002 -0.00112 0.00037 -0.00075 -1.05048 D15 1.06727 -0.00001 -0.00130 0.00037 -0.00092 1.06635 D16 -1.05334 -0.00001 -0.00117 0.00011 -0.00106 -1.05439 D17 1.04394 0.00002 -0.00108 0.00031 -0.00078 1.04317 D18 -3.12224 -0.00001 -0.00126 0.00031 -0.00095 -3.12319 D19 -3.13612 0.00001 0.00122 0.00062 0.00184 -3.13428 D20 1.05027 0.00000 0.00114 0.00043 0.00157 1.05184 D21 -1.06645 0.00000 0.00126 0.00028 0.00153 -1.06492 D22 -1.03571 0.00002 0.00118 0.00077 0.00196 -1.03375 D23 -3.13251 0.00001 0.00110 0.00059 0.00169 -3.13082 D24 1.03396 0.00000 0.00122 0.00043 0.00165 1.03561 D25 1.05351 0.00002 0.00119 0.00070 0.00188 1.05540 D26 -1.04329 0.00000 0.00110 0.00051 0.00162 -1.04167 D27 3.12318 0.00000 0.00122 0.00036 0.00158 3.12476 D28 -1.01852 -0.00004 -0.00101 -0.00251 -0.00352 -1.02204 D29 1.06646 -0.00004 -0.00090 -0.00258 -0.00348 1.06298 D30 -3.10474 -0.00004 -0.00107 -0.00232 -0.00338 -3.10812 D31 1.02562 0.00003 -0.00079 -0.00200 -0.00279 1.02283 D32 3.11061 0.00003 -0.00068 -0.00208 -0.00275 3.10786 D33 -1.06059 0.00003 -0.00084 -0.00181 -0.00265 -1.06324 D34 -3.13772 -0.00002 -0.00097 -0.00240 -0.00337 -3.14109 D35 -1.05274 -0.00002 -0.00086 -0.00247 -0.00333 -1.05607 D36 1.05925 -0.00003 -0.00103 -0.00220 -0.00323 1.05602 Item Value Threshold Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.007517 0.001800 NO RMS Displacement 0.001960 0.001200 NO Predicted change in Energy=-4.072483D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.832073 -2.452759 1.200144 2 1 0 1.922237 -2.460389 1.180049 3 1 0 0.460116 -1.427955 1.179457 4 1 0 0.473092 -2.960479 2.094980 5 6 0 -1.203534 -3.188580 0.009474 6 1 0 -1.553591 -2.155884 0.004387 7 1 0 -1.571439 -3.716867 -0.869652 8 1 0 -1.533906 -3.691958 0.917726 9 6 0 0.817028 -4.617761 0.009080 10 1 0 0.442375 -5.140153 -0.870749 11 1 0 1.907365 -4.604272 0.005168 12 1 0 0.451600 -5.097972 0.916474 13 6 0 0.819254 -2.471233 -1.256778 14 1 0 0.460768 -1.438905 -1.215360 15 1 0 1.912024 -2.464930 -1.216012 16 7 0 0.310257 -3.191364 -0.010992 17 6 0 0.360313 -3.119690 -2.481643 18 7 0 -0.015603 -3.650880 -3.441452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090376 0.000000 3 H 1.090415 1.789893 0.000000 4 H 1.089669 1.785276 1.785212 0.000000 5 C 2.470389 3.416277 2.690055 2.685599 0.000000 6 H 2.685025 3.681885 2.442475 3.020827 1.090425 7 H 3.414512 4.240965 3.683094 3.679847 1.089635 8 H 2.685746 3.678383 3.028257 2.439064 1.089705 9 C 2.471051 2.692008 3.416436 2.686235 2.474920 10 H 3.415047 3.684684 4.240763 3.680689 2.700452 11 H 2.685745 2.444749 3.682727 3.021011 3.417879 12 H 2.687449 3.031351 3.679438 2.440946 2.684753 13 C 2.457025 2.674848 2.674444 3.404919 2.491918 14 H 2.645832 2.986186 2.394842 3.643308 2.707672 15 H 2.646555 2.396087 2.986910 3.644004 3.425228 16 N 1.511516 2.133397 2.132895 2.124839 1.513932 17 C 3.771328 4.035130 4.034302 4.580781 2.942113 18 N 4.868106 5.150802 5.149806 5.600675 3.678830 6 7 8 9 10 6 H 0.000000 7 H 1.789114 0.000000 8 H 1.787204 1.787946 0.000000 9 C 3.417703 2.699732 2.685077 0.000000 10 H 3.695348 2.466007 3.033413 1.089659 0.000000 11 H 4.239436 3.695251 3.675245 1.090427 1.789021 12 H 3.675401 3.031565 2.432923 1.089727 1.787744 13 C 2.705619 2.723396 3.428702 2.491984 2.722901 14 H 2.461602 3.072213 3.688500 3.425099 3.717302 15 H 3.687189 3.717771 4.234722 2.708237 3.071790 16 N 2.132225 2.134064 2.124629 1.513878 2.134107 17 C 3.282117 2.585885 3.933353 2.942194 2.585340 18 N 4.058845 3.006515 4.616206 3.678900 3.006026 11 12 13 14 15 11 H 0.000000 12 H 1.787028 0.000000 13 C 2.706723 3.428987 0.000000 14 H 3.688073 4.234806 1.093586 0.000000 15 H 2.463349 3.689613 1.093548 1.777322 0.000000 16 N 2.132445 2.124929 1.526319 2.131730 2.132003 17 C 3.283533 3.933082 1.459938 2.106800 2.106737 18 N 4.060290 4.615612 2.619418 3.174153 3.174083 16 17 18 16 N 0.000000 17 C 2.472198 0.000000 18 N 3.476405 1.159615 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): 4.4765785 1.7563850 1.7396298 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9069466871 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 160 RedAO= T NBF= 160 NBsUse= 160 1.00D-06 NBFU= 160 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85286519. SCF Done: E(RB3LYP) = -306.393766939 A.U. after 8 cycles Convg = 0.4331D-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 -0.000002858 0.000000072 -0.000006983 2 1 0.000014587 0.000003019 0.000005906 3 1 -0.000000517 0.000017042 0.000005138 4 1 0.000000805 -0.000001401 0.000021101 5 6 0.000010132 0.000005936 -0.000022140 6 1 0.000001210 0.000012092 0.000006878 7 1 0.000002813 -0.000010590 -0.000017798 8 1 0.000000942 -0.000016253 0.000015575 9 6 0.000000826 -0.000005068 -0.000007917 10 1 -0.000004408 -0.000001982 -0.000007669 11 1 0.000015759 0.000007181 -0.000002275 12 1 -0.000005014 -0.000005074 0.000015700 13 6 0.000037326 0.000052812 -0.000046523 14 1 -0.000032379 -0.000014116 0.000010934 15 1 -0.000005892 -0.000033614 0.000007196 16 7 -0.000008616 -0.000028738 -0.000001075 17 6 -0.000026538 0.000009697 0.000026513 18 7 0.000001822 0.000008984 -0.000002560 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052812 RMS 0.000016691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000039424 RMS 0.000011933 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -3.28D-07 DEPred=-4.07D-07 R= 8.05D-01 Trust test= 8.05D-01 RLast= 1.15D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00252 0.00464 0.04407 Eigenvalues --- 0.04754 0.04867 0.05011 0.05168 0.05346 Eigenvalues --- 0.05755 0.05795 0.05824 0.05837 0.05870 Eigenvalues --- 0.05903 0.05926 0.13469 0.14558 0.14804 Eigenvalues --- 0.15917 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16078 0.16199 0.16920 Eigenvalues --- 0.21695 0.25325 0.28377 0.28676 0.29533 Eigenvalues --- 0.33115 0.36575 0.37218 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37248 Eigenvalues --- 0.37273 0.37974 1.27804 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-3.56939059D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.71611 0.19668 0.08216 0.00506 Iteration 1 RMS(Cart)= 0.00092243 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06051 0.00001 0.00002 0.00000 0.00003 2.06054 R2 2.06059 0.00002 0.00002 0.00001 0.00003 2.06062 R3 2.05918 0.00002 0.00001 0.00002 0.00003 2.05921 R4 2.85635 0.00003 0.00011 -0.00001 0.00010 2.85645 R5 2.06060 0.00001 0.00002 0.00000 0.00003 2.06063 R6 2.05911 0.00002 0.00003 -0.00001 0.00003 2.05914 R7 2.05924 0.00002 0.00002 0.00003 0.00004 2.05928 R8 2.86092 -0.00001 0.00001 -0.00002 -0.00001 2.86091 R9 2.05916 0.00001 0.00003 -0.00001 0.00001 2.05917 R10 2.06061 0.00001 0.00002 0.00001 0.00003 2.06064 R11 2.05929 0.00002 0.00001 0.00003 0.00004 2.05933 R12 2.86081 0.00001 0.00004 -0.00002 0.00002 2.86083 R13 2.06658 0.00000 0.00005 -0.00009 -0.00004 2.06654 R14 2.06651 0.00000 0.00005 -0.00009 -0.00004 2.06647 R15 2.88433 0.00001 -0.00027 0.00038 0.00011 2.88444 R16 2.75888 -0.00002 -0.00002 -0.00004 -0.00006 2.75882 R17 2.19135 0.00000 0.00000 0.00000 0.00000 2.19135 A1 1.92546 -0.00001 0.00000 -0.00008 -0.00008 1.92538 A2 1.91904 -0.00001 0.00004 -0.00011 -0.00007 1.91897 A3 1.90390 0.00001 -0.00004 0.00010 0.00006 1.90396 A4 1.91889 -0.00001 0.00004 -0.00010 -0.00007 1.91882 A5 1.90317 0.00000 -0.00004 0.00010 0.00006 1.90322 A6 1.89293 0.00002 0.00000 0.00011 0.00011 1.89304 A7 1.92517 0.00001 0.00001 0.00002 0.00004 1.92521 A8 1.92202 0.00001 0.00002 0.00001 0.00003 1.92205 A9 1.89935 -0.00001 -0.00002 0.00001 -0.00001 1.89934 A10 1.92425 0.00001 0.00004 -0.00003 0.00001 1.92425 A11 1.90267 -0.00001 -0.00009 0.00009 0.00001 1.90267 A12 1.88974 0.00000 0.00003 -0.00010 -0.00007 1.88967 A13 1.92499 0.00000 0.00001 0.00002 0.00003 1.92502 A14 1.92386 0.00000 0.00004 -0.00004 0.00000 1.92386 A15 1.90276 0.00000 -0.00007 0.00012 0.00005 1.90282 A16 1.92170 0.00000 0.00002 0.00000 0.00001 1.92172 A17 1.89971 -0.00001 -0.00002 0.00000 -0.00002 1.89969 A18 1.89019 -0.00001 0.00002 -0.00009 -0.00007 1.89012 A19 1.89729 0.00004 -0.00008 0.00051 0.00043 1.89772 A20 1.88089 -0.00003 0.00000 -0.00015 -0.00016 1.88074 A21 1.92625 0.00000 -0.00005 -0.00004 -0.00008 1.92616 A22 1.88130 -0.00002 0.00002 -0.00010 -0.00008 1.88121 A23 1.92620 0.00002 0.00000 0.00005 0.00005 1.92625 A24 1.95022 -0.00001 0.00011 -0.00026 -0.00015 1.95008 A25 1.91077 0.00001 -0.00001 0.00009 0.00008 1.91085 A26 1.91158 -0.00001 -0.00001 0.00008 0.00006 1.91164 A27 1.88423 0.00000 0.00005 -0.00011 -0.00006 1.88416 A28 1.91375 0.00000 -0.00008 0.00012 0.00004 1.91380 A29 1.92156 -0.00002 -0.00001 -0.00013 -0.00014 1.92142 A30 1.92169 0.00002 0.00006 -0.00003 0.00002 1.92171 A31 3.12373 0.00001 0.00019 -0.00007 0.00013 3.12386 A32 3.15166 -0.00001 -0.00010 0.00003 -0.00006 3.15159 D1 3.13962 0.00001 -0.00011 -0.00002 -0.00013 3.13949 D2 1.04074 0.00000 -0.00001 -0.00026 -0.00027 1.04047 D3 -1.05172 -0.00001 -0.00010 -0.00020 -0.00030 -1.05202 D4 -1.03970 0.00000 -0.00016 0.00000 -0.00016 -1.03985 D5 -3.13858 0.00000 -0.00005 -0.00024 -0.00030 -3.13888 D6 1.05214 -0.00001 -0.00014 -0.00018 -0.00032 1.05182 D7 1.04966 0.00000 -0.00014 0.00000 -0.00014 1.04952 D8 -1.04923 0.00000 -0.00004 -0.00025 -0.00028 -1.04951 D9 3.14150 -0.00001 -0.00013 -0.00018 -0.00031 3.14119 D10 1.03466 0.00000 -0.00004 -0.00095 -0.00099 1.03367 D11 3.13222 0.00000 -0.00010 -0.00074 -0.00084 3.13139 D12 -1.03413 0.00000 -0.00009 -0.00079 -0.00087 -1.03500 D13 3.13514 0.00000 -0.00008 -0.00087 -0.00095 3.13419 D14 -1.05048 0.00000 -0.00015 -0.00065 -0.00080 -1.05128 D15 1.06635 0.00000 -0.00013 -0.00070 -0.00083 1.06551 D16 -1.05439 -0.00001 -0.00006 -0.00091 -0.00098 -1.05537 D17 1.04317 -0.00001 -0.00013 -0.00070 -0.00083 1.04234 D18 -3.12319 0.00000 -0.00011 -0.00075 -0.00086 -3.12405 D19 -3.13428 0.00000 -0.00014 0.00037 0.00023 -3.13405 D20 1.05184 -0.00001 -0.00008 0.00015 0.00007 1.05191 D21 -1.06492 0.00000 -0.00005 0.00026 0.00021 -1.06471 D22 -1.03375 0.00000 -0.00018 0.00047 0.00029 -1.03346 D23 -3.13082 -0.00001 -0.00012 0.00024 0.00013 -3.13069 D24 1.03561 0.00001 -0.00009 0.00035 0.00026 1.03587 D25 1.05540 0.00000 -0.00016 0.00041 0.00025 1.05564 D26 -1.04167 -0.00001 -0.00010 0.00018 0.00008 -1.04159 D27 3.12476 0.00000 -0.00008 0.00030 0.00022 3.12498 D28 -1.02204 -0.00001 0.00064 0.00067 0.00131 -1.02073 D29 1.06298 0.00000 0.00066 0.00063 0.00128 1.06427 D30 -3.10812 -0.00001 0.00060 0.00067 0.00126 -3.10686 D31 1.02283 0.00001 0.00055 0.00114 0.00169 1.02452 D32 3.10786 0.00002 0.00057 0.00109 0.00167 3.10952 D33 -1.06324 0.00001 0.00051 0.00113 0.00164 -1.06160 D34 -3.14109 0.00001 0.00063 0.00097 0.00161 -3.13948 D35 -1.05607 0.00002 0.00065 0.00093 0.00158 -1.05449 D36 1.05602 0.00001 0.00059 0.00097 0.00156 1.05757 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.004193 0.001800 NO RMS Displacement 0.000922 0.001200 YES Predicted change in Energy=-9.605027D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.831878 -2.452480 1.200138 2 1 0 1.922064 -2.460127 1.180468 3 1 0 0.460015 -1.427632 1.179016 4 1 0 0.472615 -2.959804 2.095107 5 6 0 -1.203371 -3.188867 0.008987 6 1 0 -1.553509 -2.156181 0.004497 7 1 0 -1.570939 -3.716617 -0.870621 8 1 0 -1.533942 -3.692916 0.916819 9 6 0 0.817396 -4.617829 0.009483 10 1 0 0.443201 -5.140430 -0.870424 11 1 0 1.907747 -4.604153 0.006069 12 1 0 0.451614 -5.097932 0.916819 13 6 0 0.819583 -2.471471 -1.256816 14 1 0 0.461945 -1.438892 -1.214851 15 1 0 1.912359 -2.466523 -1.216590 16 7 0 0.310421 -3.191500 -0.010963 17 6 0 0.359175 -3.119114 -2.481523 18 7 0 -0.017822 -3.649564 -3.441313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090391 0.000000 3 H 1.090432 1.789871 0.000000 4 H 1.089687 1.785258 1.785199 0.000000 5 C 2.470495 3.416398 2.690310 2.685758 0.000000 6 H 2.684664 3.681698 2.442244 3.020205 1.090438 7 H 3.414617 4.241085 3.683101 3.680274 1.089649 8 H 2.686272 3.678758 3.029212 2.439690 1.089726 9 C 2.471155 2.692057 3.416561 2.686587 2.474961 10 H 3.415168 3.684728 4.240915 3.681083 2.700585 11 H 2.685702 2.444640 3.682665 3.021187 3.417909 12 H 2.687618 3.031460 3.679664 2.441392 2.684710 13 C 2.457058 2.675060 2.674353 3.405032 2.491838 14 H 2.645067 2.985368 2.393894 3.642679 2.708037 15 H 2.647303 2.397086 2.987897 3.644658 3.425141 16 N 1.511567 2.133496 2.132993 2.124976 1.513926 17 C 3.771270 4.035723 4.033711 4.580807 2.940928 18 N 4.868067 5.151580 5.149054 5.600737 3.677274 6 7 8 9 10 6 H 0.000000 7 H 1.789160 0.000000 8 H 1.787252 1.787979 0.000000 9 C 3.417737 2.700168 2.684681 0.000000 10 H 3.695683 2.466577 3.032924 1.089666 0.000000 11 H 4.239441 3.695614 3.674921 1.090442 1.789058 12 H 3.675153 3.032111 2.432387 1.089750 1.787769 13 C 2.705897 2.722890 3.428658 2.492061 2.722922 14 H 2.462390 3.072318 3.688930 3.425051 3.717574 15 H 3.687764 3.716960 4.234674 2.707455 3.070510 16 N 2.132219 2.134075 2.124588 1.513888 2.134158 17 C 3.281142 2.584058 3.932158 2.942995 2.586197 18 N 4.057356 3.004185 4.614523 3.680098 3.007439 11 12 13 14 15 11 H 0.000000 12 H 1.787067 0.000000 13 C 2.706901 3.429051 0.000000 14 H 3.687799 4.234701 1.093565 0.000000 15 H 2.462596 3.689109 1.093527 1.777563 0.000000 16 N 2.132447 2.124900 1.526380 2.131651 2.131978 17 C 3.285046 3.933572 1.459906 2.106695 2.106729 18 N 4.062450 4.616434 2.619386 3.174017 3.174047 16 17 18 16 N 0.000000 17 C 2.472100 0.000000 18 N 3.476330 1.159613 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): 4.4764880 1.7564456 1.7396968 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9072330973 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 160 RedAO= T NBF= 160 NBsUse= 160 1.00D-06 NBFU= 160 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85286519. SCF Done: E(RB3LYP) = -306.393767007 A.U. after 7 cycles Convg = 0.7453D-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 -0.000003423 -0.000008182 0.000003458 2 1 0.000006730 -0.000002251 -0.000005717 3 1 -0.000004183 0.000001945 -0.000002458 4 1 -0.000001412 -0.000007962 0.000004472 5 6 0.000002583 -0.000004811 0.000016438 6 1 0.000001118 0.000002569 0.000002712 7 1 0.000005504 -0.000008359 -0.000001296 8 1 -0.000003248 -0.000001528 0.000006482 9 6 -0.000001530 0.000005603 0.000008136 10 1 -0.000007724 0.000003757 -0.000009025 11 1 0.000004725 0.000004495 -0.000003136 12 1 0.000004522 -0.000005187 0.000001224 13 6 0.000000192 0.000005311 -0.000007692 14 1 -0.000007271 0.000004897 0.000005196 15 1 0.000002391 -0.000000012 0.000003404 16 7 0.000001654 0.000005956 -0.000010247 17 6 0.000001330 -0.000000436 -0.000008185 18 7 -0.000001957 0.000004194 -0.000003764 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016438 RMS 0.000005394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000020933 RMS 0.000005438 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -6.73D-08 DEPred=-9.61D-08 R= 7.01D-01 Trust test= 7.01D-01 RLast= 5.41D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00317 0.00498 0.04623 Eigenvalues --- 0.04659 0.04867 0.05019 0.05160 0.05347 Eigenvalues --- 0.05787 0.05801 0.05834 0.05837 0.05869 Eigenvalues --- 0.05913 0.05936 0.12526 0.14536 0.15007 Eigenvalues --- 0.15870 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16037 0.16107 0.16244 0.17006 Eigenvalues --- 0.21650 0.25645 0.28405 0.28676 0.30168 Eigenvalues --- 0.32928 0.36680 0.37217 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37242 0.37256 Eigenvalues --- 0.37282 0.37581 1.27818 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-6.28173329D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.75425 0.21078 0.03272 -0.00438 0.00664 Iteration 1 RMS(Cart)= 0.00029235 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06054 0.00001 0.00000 0.00002 0.00002 2.06056 R2 2.06062 0.00000 0.00000 0.00002 0.00001 2.06063 R3 2.05921 0.00001 -0.00001 0.00002 0.00002 2.05923 R4 2.85645 -0.00001 -0.00001 0.00000 0.00000 2.85644 R5 2.06063 0.00000 0.00000 0.00001 0.00001 2.06064 R6 2.05914 0.00000 0.00000 0.00001 0.00001 2.05915 R7 2.05928 0.00001 -0.00001 0.00002 0.00001 2.05930 R8 2.86091 0.00000 0.00002 -0.00004 -0.00002 2.86089 R9 2.05917 0.00001 0.00000 0.00002 0.00002 2.05919 R10 2.06064 0.00000 0.00000 0.00001 0.00001 2.06065 R11 2.05933 0.00000 -0.00001 0.00002 0.00001 2.05934 R12 2.86083 -0.00001 0.00001 -0.00004 -0.00002 2.86081 R13 2.06654 0.00000 0.00001 0.00000 0.00001 2.06655 R14 2.06647 0.00000 0.00001 0.00000 0.00001 2.06647 R15 2.88444 0.00001 -0.00005 0.00008 0.00002 2.88446 R16 2.75882 0.00001 0.00002 0.00000 0.00002 2.75884 R17 2.19135 0.00000 0.00000 0.00000 0.00000 2.19135 A1 1.92538 0.00001 0.00002 -0.00001 0.00001 1.92539 A2 1.91897 0.00000 0.00003 -0.00001 0.00002 1.91899 A3 1.90396 -0.00001 -0.00002 0.00000 -0.00003 1.90393 A4 1.91882 0.00000 0.00002 -0.00001 0.00002 1.91884 A5 1.90322 -0.00001 -0.00002 0.00000 -0.00002 1.90320 A6 1.89304 0.00000 -0.00003 0.00004 0.00001 1.89305 A7 1.92521 0.00001 0.00000 0.00004 0.00003 1.92524 A8 1.92205 0.00000 -0.00001 0.00001 0.00000 1.92205 A9 1.89934 0.00000 0.00000 -0.00002 -0.00002 1.89932 A10 1.92425 0.00000 0.00000 0.00001 0.00001 1.92426 A11 1.90267 -0.00001 -0.00001 -0.00006 -0.00006 1.90261 A12 1.88967 0.00001 0.00001 0.00002 0.00003 1.88971 A13 1.92502 0.00001 0.00000 0.00003 0.00003 1.92505 A14 1.92386 0.00000 0.00000 0.00001 0.00001 1.92387 A15 1.90282 -0.00001 -0.00001 -0.00005 -0.00007 1.90275 A16 1.92172 0.00000 0.00000 0.00001 0.00001 1.92172 A17 1.89969 0.00000 0.00000 -0.00002 -0.00002 1.89967 A18 1.89012 0.00001 0.00001 0.00002 0.00003 1.89015 A19 1.89772 0.00000 -0.00009 0.00014 0.00005 1.89777 A20 1.88074 -0.00001 0.00004 -0.00009 -0.00005 1.88069 A21 1.92616 0.00000 -0.00001 0.00003 0.00002 1.92618 A22 1.88121 -0.00001 0.00003 -0.00010 -0.00007 1.88114 A23 1.92625 -0.00001 -0.00004 0.00003 -0.00001 1.92624 A24 1.95008 0.00002 0.00007 -0.00001 0.00006 1.95013 A25 1.91085 0.00000 -0.00003 0.00001 -0.00002 1.91083 A26 1.91164 0.00000 -0.00003 0.00002 -0.00001 1.91163 A27 1.88416 0.00000 0.00001 -0.00001 0.00000 1.88417 A28 1.91380 0.00000 -0.00001 -0.00002 -0.00003 1.91376 A29 1.92142 0.00001 0.00005 0.00000 0.00005 1.92147 A30 1.92171 0.00000 0.00002 -0.00001 0.00001 1.92172 A31 3.12386 0.00001 -0.00003 0.00017 0.00014 3.12399 A32 3.15159 0.00000 0.00002 -0.00008 -0.00006 3.15154 D1 3.13949 0.00000 -0.00001 0.00000 0.00000 3.13949 D2 1.04047 0.00000 0.00005 0.00001 0.00006 1.04053 D3 -1.05202 0.00000 0.00004 0.00001 0.00005 -1.05197 D4 -1.03985 0.00000 -0.00001 -0.00001 -0.00002 -1.03987 D5 -3.13888 0.00000 0.00004 -0.00001 0.00004 -3.13884 D6 1.05182 0.00000 0.00003 -0.00001 0.00003 1.05185 D7 1.04952 0.00000 -0.00001 0.00000 -0.00001 1.04951 D8 -1.04951 0.00000 0.00004 0.00000 0.00005 -1.04946 D9 3.14119 0.00000 0.00003 0.00000 0.00004 3.14123 D10 1.03367 0.00000 0.00032 0.00021 0.00053 1.03421 D11 3.13139 0.00000 0.00025 0.00023 0.00048 3.13187 D12 -1.03500 0.00000 0.00030 0.00021 0.00051 -1.03449 D13 3.13419 0.00000 0.00031 0.00021 0.00052 3.13471 D14 -1.05128 0.00000 0.00025 0.00022 0.00047 -1.05081 D15 1.06551 0.00000 0.00029 0.00021 0.00050 1.06601 D16 -1.05537 0.00000 0.00032 0.00020 0.00052 -1.05485 D17 1.04234 0.00000 0.00025 0.00021 0.00047 1.04281 D18 -3.12405 0.00000 0.00030 0.00020 0.00050 -3.12355 D19 -3.13405 0.00000 -0.00016 -0.00015 -0.00031 -3.13436 D20 1.05191 0.00000 -0.00010 -0.00016 -0.00026 1.05165 D21 -1.06471 0.00000 -0.00016 -0.00015 -0.00031 -1.06502 D22 -1.03346 0.00000 -0.00017 -0.00015 -0.00032 -1.03379 D23 -3.13069 0.00000 -0.00011 -0.00017 -0.00027 -3.13097 D24 1.03587 0.00000 -0.00017 -0.00015 -0.00032 1.03555 D25 1.05564 0.00000 -0.00017 -0.00014 -0.00031 1.05533 D26 -1.04159 0.00000 -0.00010 -0.00015 -0.00025 -1.04184 D27 3.12498 0.00000 -0.00016 -0.00014 -0.00030 3.12467 D28 -1.02073 0.00000 -0.00021 -0.00010 -0.00032 -1.02105 D29 1.06427 0.00000 -0.00022 -0.00009 -0.00031 1.06396 D30 -3.10686 0.00000 -0.00019 -0.00012 -0.00031 -3.10717 D31 1.02452 0.00000 -0.00028 -0.00004 -0.00032 1.02420 D32 3.10952 0.00000 -0.00029 -0.00003 -0.00031 3.10921 D33 -1.06160 0.00000 -0.00026 -0.00005 -0.00031 -1.06192 D34 -3.13948 0.00000 -0.00026 -0.00008 -0.00034 -3.13983 D35 -1.05449 0.00000 -0.00027 -0.00006 -0.00034 -1.05482 D36 1.05757 0.00000 -0.00024 -0.00009 -0.00034 1.05724 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001212 0.001800 YES RMS Displacement 0.000292 0.001200 YES Predicted change in Energy=-1.366537D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0904 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0904 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0897 -DE/DX = 0.0 ! ! R4 R(1,16) 1.5116 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0904 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0896 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0897 -DE/DX = 0.0 ! ! R8 R(5,16) 1.5139 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0897 -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(9,16) 1.5139 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0936 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0935 -DE/DX = 0.0 ! ! R15 R(13,16) 1.5264 -DE/DX = 0.0 ! ! R16 R(13,17) 1.4599 -DE/DX = 0.0 ! ! R17 R(17,18) 1.1596 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.3163 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.9489 -DE/DX = 0.0 ! ! A3 A(2,1,16) 109.0886 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.9404 -DE/DX = 0.0 ! ! A5 A(3,1,16) 109.0467 -DE/DX = 0.0 ! ! A6 A(4,1,16) 108.463 -DE/DX = 0.0 ! ! A7 A(6,5,7) 110.3064 -DE/DX = 0.0 ! ! A8 A(6,5,8) 110.1253 -DE/DX = 0.0 ! ! A9 A(6,5,16) 108.824 -DE/DX = 0.0 ! ! A10 A(7,5,8) 110.2516 -DE/DX = 0.0 ! ! A11 A(7,5,16) 109.0151 -DE/DX = 0.0 ! ! A12 A(8,5,16) 108.2703 -DE/DX = 0.0 ! ! A13 A(10,9,11) 110.2955 -DE/DX = 0.0 ! ! A14 A(10,9,12) 110.2291 -DE/DX = 0.0 ! ! A15 A(10,9,16) 109.0233 -DE/DX = 0.0 ! ! A16 A(11,9,12) 110.1062 -DE/DX = 0.0 ! ! A17 A(11,9,16) 108.8442 -DE/DX = 0.0 ! ! A18 A(12,9,16) 108.2957 -DE/DX = 0.0 ! ! A19 A(14,13,15) 108.7313 -DE/DX = 0.0 ! ! A20 A(14,13,16) 107.7583 -DE/DX = 0.0 ! ! A21 A(14,13,17) 110.361 -DE/DX = 0.0 ! ! A22 A(15,13,16) 107.7856 -DE/DX = 0.0 ! ! A23 A(15,13,17) 110.3661 -DE/DX = 0.0 ! ! A24 A(16,13,17) 111.7312 -DE/DX = 0.0 ! ! A25 A(1,16,5) 109.4837 -DE/DX = 0.0 ! ! A26 A(1,16,9) 109.529 -DE/DX = 0.0 ! ! A27 A(1,16,13) 107.9546 -DE/DX = 0.0 ! ! A28 A(5,16,9) 109.6525 -DE/DX = 0.0 ! ! A29 A(5,16,13) 110.0891 -DE/DX = 0.0 ! ! A30 A(9,16,13) 110.1058 -DE/DX = 0.0 ! ! A31 L(13,17,18,7,-1) 178.9838 -DE/DX = 0.0 ! ! A32 L(13,17,18,7,-2) 180.573 -DE/DX = 0.0 ! ! D1 D(2,1,16,5) 179.8798 -DE/DX = 0.0 ! ! D2 D(2,1,16,9) 59.6144 -DE/DX = 0.0 ! ! D3 D(2,1,16,13) -60.2761 -DE/DX = 0.0 ! ! D4 D(3,1,16,5) -59.5791 -DE/DX = 0.0 ! ! D5 D(3,1,16,9) -179.8445 -DE/DX = 0.0 ! ! D6 D(3,1,16,13) 60.265 -DE/DX = 0.0 ! ! D7 D(4,1,16,5) 60.133 -DE/DX = 0.0 ! ! D8 D(4,1,16,9) -60.1324 -DE/DX = 0.0 ! ! D9 D(4,1,16,13) 179.9771 -DE/DX = 0.0 ! ! D10 D(6,5,16,1) 59.2252 -DE/DX = 0.0 ! ! D11 D(6,5,16,9) 179.4152 -DE/DX = 0.0 ! ! D12 D(6,5,16,13) -59.3013 -DE/DX = 0.0 ! ! D13 D(7,5,16,1) 179.576 -DE/DX = 0.0 ! ! D14 D(7,5,16,9) -60.234 -DE/DX = 0.0 ! ! D15 D(7,5,16,13) 61.0495 -DE/DX = 0.0 ! ! D16 D(8,5,16,1) -60.4682 -DE/DX = 0.0 ! ! D17 D(8,5,16,9) 59.7218 -DE/DX = 0.0 ! ! D18 D(8,5,16,13) -178.9948 -DE/DX = 0.0 ! ! D19 D(10,9,16,1) -179.5677 -DE/DX = 0.0 ! ! D20 D(10,9,16,5) 60.2699 -DE/DX = 0.0 ! ! D21 D(10,9,16,13) -61.0034 -DE/DX = 0.0 ! ! D22 D(11,9,16,1) -59.2131 -DE/DX = 0.0 ! ! D23 D(11,9,16,5) -179.3755 -DE/DX = 0.0 ! ! D24 D(11,9,16,13) 59.3511 -DE/DX = 0.0 ! ! D25 D(12,9,16,1) 60.4838 -DE/DX = 0.0 ! ! D26 D(12,9,16,5) -59.6786 -DE/DX = 0.0 ! ! D27 D(12,9,16,13) 179.048 -DE/DX = 0.0 ! ! D28 D(14,13,16,1) -58.4836 -DE/DX = 0.0 ! ! D29 D(14,13,16,5) 60.9779 -DE/DX = 0.0 ! ! D30 D(14,13,16,9) -178.0098 -DE/DX = 0.0 ! ! D31 D(15,13,16,1) 58.7009 -DE/DX = 0.0 ! ! D32 D(15,13,16,5) 178.1625 -DE/DX = 0.0 ! ! D33 D(15,13,16,9) -60.8253 -DE/DX = 0.0 ! ! D34 D(17,13,16,1) -179.8792 -DE/DX = 0.0 ! ! D35 D(17,13,16,5) -60.4177 -DE/DX = 0.0 ! ! D36 D(17,13,16,9) 60.5946 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.831878 -2.452480 1.200138 2 1 0 1.922064 -2.460127 1.180468 3 1 0 0.460015 -1.427632 1.179016 4 1 0 0.472615 -2.959804 2.095107 5 6 0 -1.203371 -3.188867 0.008987 6 1 0 -1.553509 -2.156181 0.004497 7 1 0 -1.570939 -3.716617 -0.870621 8 1 0 -1.533942 -3.692916 0.916819 9 6 0 0.817396 -4.617829 0.009483 10 1 0 0.443201 -5.140430 -0.870424 11 1 0 1.907747 -4.604153 0.006069 12 1 0 0.451614 -5.097932 0.916819 13 6 0 0.819583 -2.471471 -1.256816 14 1 0 0.461945 -1.438892 -1.214851 15 1 0 1.912359 -2.466523 -1.216590 16 7 0 0.310421 -3.191500 -0.010963 17 6 0 0.359175 -3.119114 -2.481523 18 7 0 -0.017822 -3.649564 -3.441313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090391 0.000000 3 H 1.090432 1.789871 0.000000 4 H 1.089687 1.785258 1.785199 0.000000 5 C 2.470495 3.416398 2.690310 2.685758 0.000000 6 H 2.684664 3.681698 2.442244 3.020205 1.090438 7 H 3.414617 4.241085 3.683101 3.680274 1.089649 8 H 2.686272 3.678758 3.029212 2.439690 1.089726 9 C 2.471155 2.692057 3.416561 2.686587 2.474961 10 H 3.415168 3.684728 4.240915 3.681083 2.700585 11 H 2.685702 2.444640 3.682665 3.021187 3.417909 12 H 2.687618 3.031460 3.679664 2.441392 2.684710 13 C 2.457058 2.675060 2.674353 3.405032 2.491838 14 H 2.645067 2.985368 2.393894 3.642679 2.708037 15 H 2.647303 2.397086 2.987897 3.644658 3.425141 16 N 1.511567 2.133496 2.132993 2.124976 1.513926 17 C 3.771270 4.035723 4.033711 4.580807 2.940928 18 N 4.868067 5.151580 5.149054 5.600737 3.677274 6 7 8 9 10 6 H 0.000000 7 H 1.789160 0.000000 8 H 1.787252 1.787979 0.000000 9 C 3.417737 2.700168 2.684681 0.000000 10 H 3.695683 2.466577 3.032924 1.089666 0.000000 11 H 4.239441 3.695614 3.674921 1.090442 1.789058 12 H 3.675153 3.032111 2.432387 1.089750 1.787769 13 C 2.705897 2.722890 3.428658 2.492061 2.722922 14 H 2.462390 3.072318 3.688930 3.425051 3.717574 15 H 3.687764 3.716960 4.234674 2.707455 3.070510 16 N 2.132219 2.134075 2.124588 1.513888 2.134158 17 C 3.281142 2.584058 3.932158 2.942995 2.586197 18 N 4.057356 3.004185 4.614523 3.680098 3.007439 11 12 13 14 15 11 H 0.000000 12 H 1.787067 0.000000 13 C 2.706901 3.429051 0.000000 14 H 3.687799 4.234701 1.093565 0.000000 15 H 2.462596 3.689109 1.093527 1.777563 0.000000 16 N 2.132447 2.124900 1.526380 2.131651 2.131978 17 C 3.285046 3.933572 1.459906 2.106695 2.106729 18 N 4.062450 4.616434 2.619386 3.174017 3.174047 16 17 18 16 N 0.000000 17 C 2.472100 0.000000 18 N 3.476330 1.159613 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): 4.4764880 1.7564456 1.7396968 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.66834 -14.51515 -10.47139 -10.42987 -10.42458 Alpha occ. eigenvalues -- -10.42455 -10.40307 -1.21470 -1.07876 -0.97238 Alpha occ. eigenvalues -- -0.94007 -0.93740 -0.83532 -0.74401 -0.72367 Alpha occ. eigenvalues -- -0.71781 -0.66919 -0.65223 -0.61724 -0.60855 Alpha occ. eigenvalues -- -0.60037 -0.59333 -0.59178 -0.59115 -0.52554 Alpha occ. eigenvalues -- -0.50892 -0.50047 Alpha virt. eigenvalues -- -0.18183 -0.14118 -0.12382 -0.08298 -0.07810 Alpha virt. eigenvalues -- -0.07107 -0.06116 -0.04147 -0.03693 -0.03556 Alpha virt. eigenvalues -- -0.02098 -0.02024 -0.01671 0.00410 0.01292 Alpha virt. eigenvalues -- 0.02381 0.03357 0.03897 0.17192 0.27893 Alpha virt. eigenvalues -- 0.27957 0.28842 0.29389 0.34991 0.36064 Alpha virt. eigenvalues -- 0.39366 0.41887 0.44264 0.47142 0.49045 Alpha virt. eigenvalues -- 0.51999 0.52644 0.54754 0.57854 0.58820 Alpha virt. eigenvalues -- 0.60940 0.61913 0.63649 0.64203 0.66894 Alpha virt. eigenvalues -- 0.68197 0.68243 0.69548 0.71478 0.72654 Alpha virt. eigenvalues -- 0.73283 0.74515 0.77623 0.77824 0.80150 Alpha virt. eigenvalues -- 0.81859 0.82387 0.99769 1.02747 1.09790 Alpha virt. eigenvalues -- 1.24654 1.25276 1.26104 1.26322 1.29065 Alpha virt. eigenvalues -- 1.30692 1.34488 1.37103 1.45173 1.52361 Alpha virt. eigenvalues -- 1.55029 1.60009 1.60939 1.61386 1.63373 Alpha virt. eigenvalues -- 1.65761 1.66707 1.68706 1.68962 1.76400 Alpha virt. eigenvalues -- 1.77189 1.81552 1.82010 1.82643 1.83823 Alpha virt. eigenvalues -- 1.86022 1.86799 1.89066 1.89085 1.90512 Alpha virt. eigenvalues -- 1.90872 1.92022 1.94659 1.97166 2.07532 Alpha virt. eigenvalues -- 2.10275 2.11234 2.16828 2.20423 2.21353 Alpha virt. eigenvalues -- 2.31456 2.38780 2.40797 2.43291 2.43644 Alpha virt. eigenvalues -- 2.45525 2.46546 2.47907 2.49420 2.53354 Alpha virt. eigenvalues -- 2.61615 2.65555 2.67037 2.67449 2.71157 Alpha virt. eigenvalues -- 2.71240 2.73174 2.76834 2.80021 2.94405 Alpha virt. eigenvalues -- 2.99814 3.03125 3.03360 3.15006 3.19415 Alpha virt. eigenvalues -- 3.20222 3.21976 3.22344 3.23271 3.29888 Alpha virt. eigenvalues -- 3.31090 3.90478 3.97327 4.09729 4.30691 Alpha virt. eigenvalues -- 4.32287 4.33550 4.54455 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.926323 0.389350 0.389357 0.391931 -0.043539 -0.002732 2 H 0.389350 0.495916 -0.023101 -0.022239 0.003738 0.000011 3 H 0.389357 -0.023101 0.496034 -0.022245 -0.002942 0.003115 4 H 0.391931 -0.022239 -0.022245 0.488257 -0.003014 -0.000379 5 C -0.043539 0.003738 -0.002942 -0.003014 4.953261 0.388606 6 H -0.002732 0.000011 0.003115 -0.000379 0.388606 0.497777 7 H 0.003517 -0.000174 0.000026 -0.000007 0.387881 -0.021627 8 H -0.002942 0.000032 -0.000406 0.002969 0.389949 -0.022758 9 C -0.043454 -0.002928 0.003737 -0.003000 -0.044209 0.003664 10 H 0.003514 0.000025 -0.000174 -0.000007 -0.002690 0.000029 11 H -0.002721 0.003104 0.000011 -0.000379 0.003663 -0.000188 12 H -0.002939 -0.000403 0.000032 0.002962 -0.003282 0.000030 13 C -0.045910 -0.003083 -0.003117 0.003616 -0.042366 -0.001293 14 H -0.002249 -0.000473 0.003468 -0.000017 -0.002926 0.003122 15 H -0.002248 0.003446 -0.000469 -0.000018 0.003579 0.000016 16 N 0.234992 -0.028720 -0.028745 -0.028047 0.229757 -0.029783 17 C 0.004183 0.000127 0.000125 -0.000216 -0.005734 -0.001214 18 N -0.000043 0.000001 0.000001 0.000000 -0.001592 -0.000020 7 8 9 10 11 12 1 C 0.003517 -0.002942 -0.043454 0.003514 -0.002721 -0.002939 2 H -0.000174 0.000032 -0.002928 0.000025 0.003104 -0.000403 3 H 0.000026 -0.000406 0.003737 -0.000174 0.000011 0.000032 4 H -0.000007 0.002969 -0.003000 -0.000007 -0.000379 0.002962 5 C 0.387881 0.389949 -0.044209 -0.002690 0.003663 -0.003282 6 H -0.021627 -0.022758 0.003664 0.000029 -0.000188 0.000030 7 H 0.469150 -0.020524 -0.002677 0.002662 0.000029 -0.000365 8 H -0.020524 0.490797 -0.003285 -0.000364 0.000030 0.003274 9 C -0.002677 -0.003285 4.953174 0.387889 0.388591 0.389958 10 H 0.002662 -0.000364 0.387889 0.469200 -0.021634 -0.020542 11 H 0.000029 0.000030 0.388591 -0.021634 0.497731 -0.022762 12 H -0.000365 0.003274 0.389958 -0.020542 -0.022762 0.490719 13 C -0.006139 0.003880 -0.042334 -0.006116 -0.001318 0.003875 14 H -0.000255 -0.000047 0.003579 0.000103 0.000015 -0.000144 15 H 0.000103 -0.000144 -0.002916 -0.000259 0.003124 -0.000046 16 N -0.028002 -0.028169 0.229823 -0.027990 -0.029751 -0.028141 17 C 0.009703 0.000178 -0.005721 0.009668 -0.001196 0.000175 18 N 0.002236 0.000025 -0.001575 0.002218 -0.000019 0.000025 13 14 15 16 17 18 1 C -0.045910 -0.002249 -0.002248 0.234992 0.004183 -0.000043 2 H -0.003083 -0.000473 0.003446 -0.028720 0.000127 0.000001 3 H -0.003117 0.003468 -0.000469 -0.028745 0.000125 0.000001 4 H 0.003616 -0.000017 -0.000018 -0.028047 -0.000216 0.000000 5 C -0.042366 -0.002926 0.003579 0.229757 -0.005734 -0.001592 6 H -0.001293 0.003122 0.000016 -0.029783 -0.001214 -0.000020 7 H -0.006139 -0.000255 0.000103 -0.028002 0.009703 0.002236 8 H 0.003880 -0.000047 -0.000144 -0.028169 0.000178 0.000025 9 C -0.042334 0.003579 -0.002916 0.229823 -0.005721 -0.001575 10 H -0.006116 0.000103 -0.000259 -0.027990 0.009668 0.002218 11 H -0.001318 0.000015 0.003124 -0.029751 -0.001196 -0.000019 12 H 0.003875 -0.000144 -0.000046 -0.028141 0.000175 0.000025 13 C 5.056493 0.386265 0.386218 0.221288 0.258803 -0.080169 14 H 0.386265 0.471732 -0.020929 -0.031044 -0.029290 -0.000375 15 H 0.386218 -0.020929 0.471623 -0.031010 -0.029231 -0.000372 16 N 0.221288 -0.031044 -0.031010 6.853213 -0.037558 -0.001098 17 C 0.258803 -0.029290 -0.029231 -0.037558 4.680769 0.792305 18 N -0.080169 -0.000375 -0.000372 -0.001098 0.792305 6.682911 Mulliken atomic charges: 1 1 C -0.194393 2 H 0.185370 3 H 0.185292 4 H 0.189834 5 C -0.208138 6 H 0.183624 7 H 0.204463 8 H 0.187503 9 C -0.208317 10 H 0.204467 11 H 0.183668 12 H 0.187574 13 C -0.088592 14 H 0.219465 15 H 0.219535 16 N -0.411017 17 C 0.354123 18 N -0.394461 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.366103 5 C 0.367453 9 C 0.367392 13 C 0.350408 16 N -0.411017 17 C 0.354123 18 N -0.394461 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 2939.6788 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2894 Y= -14.2051 Z= 2.2746 Tot= 14.5671 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.5829 YY= 7.2980 ZZ= -45.6453 XY= -6.8428 XZ= -1.5529 YZ= -10.4289 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.6062 YY= 31.2747 ZZ= -21.6685 XY= -6.8428 XZ= -1.5529 YZ= -10.4289 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -27.9060 YYY= 214.5191 ZZZ= 132.4701 XYY= 12.3379 XXY= 109.9068 XXZ= 28.4611 XZZ= -4.8302 YZZ= 158.7388 YYZ= 73.4531 XYZ= 4.5768 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -192.2893 YYYY= -2019.5478 ZZZZ= -895.7331 XXXY= 89.4748 XXXZ= 8.1741 YYYX= 11.3093 YYYZ= -485.0543 ZZZX= -1.2981 ZZZY= -481.9856 XXYY= -425.6107 XXZZ= -155.6613 YYZZ= -704.9874 XXYZ= -99.7147 YYXZ= -10.7259 ZZXY= 19.8866 N-N= 3.159072330973D+02 E-N=-1.330073388064D+03 KE= 3.033944208762D+02 1\1\GINC-CX1-15-36-2\FOpt\RB3LYP\6-31G(d,p)\C5H11N2(1+)\SCAN-USER-1\19 -Oct-2012\0\\# opt b3lyp/6-31g(d,p) nosymm geom=connectivity\\N(CH3)3( CH2CN) opt\\1,1\C,0.8318777425,-2.4524795857,1.2001380796\H,1.92206407 08,-2.4601272669,1.1804679421\H,0.4600148709,-1.4276315729,1.179015774 1\H,0.4726146799,-2.9598039955,2.0951071965\C,-1.2033711412,-3.1888665 139,0.0089868521\H,-1.5535086406,-2.1561811835,0.0044968179\H,-1.57093 8698,-3.7166169706,-0.8706207024\H,-1.5339423078,-3.6929161883,0.91681 88641\C,0.8173961814,-4.617828784,0.0094830544\H,0.4432006161,-5.14042 96771,-0.8704242874\H,1.9077471806,-4.6041532551,0.0060685435\H,0.4516 144999,-5.0979320984,0.9168192283\C,0.8195828225,-2.4714707817,-1.2568 156971\H,0.4619448536,-1.4388924288,-1.2148508902\H,1.9123587639,-2.46 65233901,-1.2165902976\N,0.3104212005,-3.191499715,-0.0109632977\C,0.3 591754491,-3.1191144444,-2.4815226211\N,-0.0178218443,-3.649564308,-3. 4413134492\\Version=EM64L-G09RevC.01\HF=-306.393767\RMSD=7.453e-09\RMS F=5.394e-06\Dipole=0.3795088,0.5321649,2.1715825\Quadrupole=-7.1419702 ,23.2519948,-16.1100246,-5.0874495,-1.1545301,-7.7536665\PG=C01 [X(C5H 11N2)]\\@ THE ONLY EXISTING THINGS ARE ATOMS AND EMPTY SPACE; ALL ELSE IS MERE OPINION. -- DEMOCRITUS OF ABDERA D. 370 B.C. EXPERIMENTS ARE THE ONLY MEANS OF KNOWLEDGE AT OUR DISPOSAL THE REST IS POETRY, IMAGINATION. -- MAX PLANCK Job cpu time: 0 days 0 hours 16 minutes 23.9 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 19 06:34:57 2012.