Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/63989/Gau-7033.inp -scrdir=/home/scan-user-1/run/63989/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 7034. 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.2729247.cx1b/rwf ----------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity nosymm ----------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15/3(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) Optimisation --------------------------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: N -0.49401 0.20958 0. C -0.004 0.90254 -1.20025 H -0.36225 1.91078 -1.20123 H 1.06599 0.90422 -1.19927 H -0.35908 0.39701 -2.0739 C -0.004 0.90254 1.20025 H -0.36031 1.91147 1.20004 H -0.36102 0.39838 2.0739 H 1.066 0.90216 1.20046 C -0.00403 -1.17635 0. H -0.36046 -1.68067 0.8738 H -0.36094 -1.68084 -0.8735 H 1.06597 -1.17637 -0.00029 C -1.96401 0.2096 0. H -2.32068 -0.2946 -0.87377 H -2.32067 1.21841 0.00023 C -2.47735 -0.51665 1.25724 N -2.86403 -1.06369 2.20425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.47 estimate D2E/DX2 ! ! R2 R(1,6) 1.47 estimate D2E/DX2 ! ! R3 R(1,10) 1.47 estimate D2E/DX2 ! ! R4 R(1,14) 1.47 estimate D2E/DX2 ! ! R5 R(2,3) 1.07 estimate D2E/DX2 ! ! R6 R(2,4) 1.07 estimate D2E/DX2 ! ! R7 R(2,5) 1.07 estimate D2E/DX2 ! ! R8 R(6,7) 1.07 estimate D2E/DX2 ! ! R9 R(6,8) 1.07 estimate D2E/DX2 ! ! R10 R(6,9) 1.07 estimate D2E/DX2 ! ! R11 R(10,11) 1.07 estimate D2E/DX2 ! ! R12 R(10,12) 1.07 estimate D2E/DX2 ! ! R13 R(10,13) 1.07 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! R16 R(14,17) 1.54 estimate D2E/DX2 ! ! R17 R(17,18) 1.16 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.4713 estimate D2E/DX2 ! ! A2 A(2,1,10) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,14) 109.4712 estimate D2E/DX2 ! ! A4 A(6,1,10) 109.4712 estimate D2E/DX2 ! ! A5 A(6,1,14) 109.4712 estimate D2E/DX2 ! ! A6 A(10,1,14) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,4) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,4) 109.4713 estimate D2E/DX2 ! ! A11 A(3,2,5) 109.4712 estimate D2E/DX2 ! ! A12 A(4,2,5) 109.4712 estimate D2E/DX2 ! ! A13 A(1,6,7) 109.4712 estimate D2E/DX2 ! ! A14 A(1,6,8) 109.4712 estimate D2E/DX2 ! ! A15 A(1,6,9) 109.4712 estimate D2E/DX2 ! ! A16 A(7,6,8) 109.4713 estimate D2E/DX2 ! ! A17 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A18 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A19 A(1,10,11) 109.4712 estimate D2E/DX2 ! ! A20 A(1,10,12) 109.4712 estimate D2E/DX2 ! ! A21 A(1,10,13) 109.4712 estimate D2E/DX2 ! ! A22 A(11,10,12) 109.4713 estimate D2E/DX2 ! ! A23 A(11,10,13) 109.4712 estimate D2E/DX2 ! ! A24 A(12,10,13) 109.4712 estimate D2E/DX2 ! ! A25 A(1,14,15) 109.4712 estimate D2E/DX2 ! ! A26 A(1,14,16) 109.4712 estimate D2E/DX2 ! ! A27 A(1,14,17) 109.4712 estimate D2E/DX2 ! ! A28 A(15,14,16) 109.4712 estimate D2E/DX2 ! ! A29 A(15,14,17) 109.4713 estimate D2E/DX2 ! ! A30 A(16,14,17) 109.4712 estimate D2E/DX2 ! ! A31 L(14,17,18,8,-1) 180.0 estimate D2E/DX2 ! ! A32 L(14,17,18,8,-2) 180.0 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -60.1111 estimate D2E/DX2 ! ! D2 D(6,1,2,4) 59.8889 estimate D2E/DX2 ! ! D3 D(6,1,2,5) 179.8889 estimate D2E/DX2 ! ! D4 D(10,1,2,3) 179.8889 estimate D2E/DX2 ! ! D5 D(10,1,2,4) -60.1111 estimate D2E/DX2 ! ! D6 D(10,1,2,5) 59.8889 estimate D2E/DX2 ! ! D7 D(14,1,2,3) 59.8889 estimate D2E/DX2 ! ! D8 D(14,1,2,4) 179.8889 estimate D2E/DX2 ! ! D9 D(14,1,2,5) -60.1111 estimate D2E/DX2 ! ! D10 D(2,1,6,7) 59.9761 estimate D2E/DX2 ! ! D11 D(2,1,6,8) 179.9761 estimate D2E/DX2 ! ! D12 D(2,1,6,9) -60.0239 estimate D2E/DX2 ! ! D13 D(10,1,6,7) 179.9761 estimate D2E/DX2 ! ! D14 D(10,1,6,8) -60.0239 estimate D2E/DX2 ! ! D15 D(10,1,6,9) 59.9761 estimate D2E/DX2 ! ! D16 D(14,1,6,7) -60.0239 estimate D2E/DX2 ! ! D17 D(14,1,6,8) 59.9761 estimate D2E/DX2 ! ! D18 D(14,1,6,9) 179.9761 estimate D2E/DX2 ! ! D19 D(2,1,10,11) 179.9834 estimate D2E/DX2 ! ! D20 D(2,1,10,12) -60.0166 estimate D2E/DX2 ! ! D21 D(2,1,10,13) 59.9834 estimate D2E/DX2 ! ! D22 D(6,1,10,11) 59.9833 estimate D2E/DX2 ! ! D23 D(6,1,10,12) 179.9834 estimate D2E/DX2 ! ! D24 D(6,1,10,13) -60.0166 estimate D2E/DX2 ! ! D25 D(14,1,10,11) -60.0166 estimate D2E/DX2 ! ! D26 D(14,1,10,12) 59.9834 estimate D2E/DX2 ! ! D27 D(14,1,10,13) 179.9834 estimate D2E/DX2 ! ! D28 D(2,1,14,15) 59.9869 estimate D2E/DX2 ! ! D29 D(2,1,14,16) -60.0131 estimate D2E/DX2 ! ! D30 D(2,1,14,17) 179.9869 estimate D2E/DX2 ! ! D31 D(6,1,14,15) 179.9869 estimate D2E/DX2 ! ! D32 D(6,1,14,16) 59.9869 estimate D2E/DX2 ! ! D33 D(6,1,14,17) -60.0131 estimate D2E/DX2 ! ! D34 D(10,1,14,15) -60.0131 estimate D2E/DX2 ! ! D35 D(10,1,14,16) 179.9869 estimate D2E/DX2 ! ! D36 D(10,1,14,17) 59.9869 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 7 0 -0.494012 0.209581 0.000000 2 6 0 -0.004003 0.902539 -1.200250 3 1 0 -0.362254 1.910783 -1.201229 4 1 0 1.065995 0.904220 -1.199272 5 1 0 -0.359078 0.397012 -2.073900 6 6 0 -0.004003 0.902539 1.200250 7 1 0 -0.360314 1.911471 1.200040 8 1 0 -0.361020 0.398383 2.073901 9 1 0 1.065996 0.902162 1.200461 10 6 0 -0.004029 -1.176354 0.000000 11 1 0 -0.360462 -1.680668 0.873798 12 1 0 -0.360941 -1.680837 -0.873505 13 1 0 1.065971 -1.176368 -0.000293 14 6 0 -1.964012 0.209599 0.000000 15 1 0 -2.320685 -0.294600 -0.873767 16 1 0 -2.320666 1.218409 0.000231 17 6 0 -2.477354 -0.516645 1.257239 18 7 0 -2.864027 -1.063686 2.204250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.470000 0.000000 3 H 2.086720 1.070000 0.000000 4 H 2.086720 1.070000 1.747303 0.000000 5 H 2.086720 1.070000 1.747303 1.747303 0.000000 6 C 1.470000 2.400500 2.629068 2.627281 3.331921 7 H 2.086720 2.627983 2.401270 2.967425 3.607252 8 H 2.086720 3.331922 3.607469 3.606370 4.147802 9 H 2.086720 2.628367 2.970746 2.399734 3.606585 10 C 1.470000 2.400500 3.331920 2.629067 2.627281 11 H 2.086720 3.331921 4.147802 3.607499 3.606339 12 H 2.086720 2.628307 3.606541 2.970655 2.399669 13 H 2.086720 2.628040 3.607294 2.401332 2.967514 14 C 1.470000 2.400500 2.627281 3.331920 2.629068 15 H 2.086720 2.628068 2.967557 3.607315 2.401364 16 H 2.086720 2.628280 2.399638 3.606521 2.970613 17 C 2.457987 3.764412 4.050940 4.539672 4.051956 18 N 3.478059 4.861728 5.167554 5.558929 5.168267 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 H 1.070000 1.747303 1.747303 0.000000 10 C 2.400500 3.331921 2.628366 2.627982 0.000000 11 H 2.628040 3.606923 2.400563 2.968586 1.070000 12 H 3.331921 4.147802 3.606988 3.606850 1.070000 13 H 2.628308 3.606915 2.969583 2.400436 1.070000 14 C 2.400500 2.628366 2.627982 3.331921 2.400500 15 H 3.331921 3.607003 3.606835 4.147803 2.628280 16 H 2.628069 2.400595 2.968630 3.606945 3.331922 17 C 2.852156 3.221936 2.446034 3.817272 2.851877 18 N 3.613003 4.016039 2.901669 4.507464 3.612617 11 12 13 14 15 11 H 0.000000 12 H 1.747303 0.000000 13 H 1.747303 1.747303 0.000000 14 C 2.628308 2.628040 3.331922 0.000000 15 H 2.969451 2.400469 3.606925 1.070000 0.000000 16 H 3.606961 3.606878 4.147803 1.070000 1.747303 17 C 2.446059 3.220965 3.817299 1.540000 2.148263 18 N 2.901483 4.014834 4.507504 2.700000 3.218836 16 17 18 16 H 0.000000 17 C 2.148263 0.000000 18 N 3.218835 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): 4.7786722 1.7906693 1.7811985 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 321.3595852108 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=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) = -306.382288786 A.U. after 14 cycles Convg = 0.3527D-08 -V/T = 2.0082 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.67138 -14.51549 -10.47420 -10.42512 -10.41824 Alpha occ. eigenvalues -- -10.41823 -10.40685 -1.24839 -1.07749 -0.97958 Alpha occ. eigenvalues -- -0.95785 -0.95538 -0.84075 -0.75024 -0.74120 Alpha occ. eigenvalues -- -0.73363 -0.67433 -0.66117 -0.62578 -0.61430 Alpha occ. eigenvalues -- -0.60816 -0.59885 -0.59870 -0.59550 -0.52501 Alpha occ. eigenvalues -- -0.50954 -0.50323 Alpha virt. eigenvalues -- -0.17150 -0.13788 -0.11940 -0.07720 -0.07314 Alpha virt. eigenvalues -- -0.06920 -0.05284 -0.03720 -0.03106 -0.02863 Alpha virt. eigenvalues -- -0.02755 -0.01993 -0.01334 0.01346 0.01690 Alpha virt. eigenvalues -- 0.03119 0.03140 0.04084 0.18196 0.27886 Alpha virt. eigenvalues -- 0.28061 0.29265 0.29693 0.34624 0.37985 Alpha virt. eigenvalues -- 0.38577 0.41704 0.44431 0.48786 0.50030 Alpha virt. eigenvalues -- 0.52331 0.52950 0.55490 0.58052 0.58949 Alpha virt. eigenvalues -- 0.60901 0.61994 0.63749 0.65090 0.67734 Alpha virt. eigenvalues -- 0.68439 0.68658 0.70093 0.71834 0.72763 Alpha virt. eigenvalues -- 0.73346 0.75630 0.77977 0.79244 0.79842 Alpha virt. eigenvalues -- 0.81451 0.81974 0.98871 1.02157 1.11340 Alpha virt. eigenvalues -- 1.26673 1.26847 1.27672 1.27867 1.30153 Alpha virt. eigenvalues -- 1.32345 1.35717 1.39381 1.45651 1.50742 Alpha virt. eigenvalues -- 1.57586 1.62936 1.63100 1.63709 1.64161 Alpha virt. eigenvalues -- 1.67528 1.69184 1.70080 1.71713 1.75885 Alpha virt. eigenvalues -- 1.78215 1.82356 1.83335 1.83802 1.84526 Alpha virt. eigenvalues -- 1.89355 1.89510 1.91204 1.91863 1.92229 Alpha virt. eigenvalues -- 1.94007 1.95963 1.97097 1.97482 2.08346 Alpha virt. eigenvalues -- 2.10039 2.11375 2.18146 2.22701 2.23513 Alpha virt. eigenvalues -- 2.32407 2.41691 2.44191 2.45720 2.46539 Alpha virt. eigenvalues -- 2.47988 2.50499 2.51200 2.53077 2.53794 Alpha virt. eigenvalues -- 2.60688 2.68735 2.69696 2.70808 2.75953 Alpha virt. eigenvalues -- 2.75981 2.80138 2.80186 2.84644 2.95923 Alpha virt. eigenvalues -- 3.03352 3.07872 3.08188 3.17191 3.22853 Alpha virt. eigenvalues -- 3.23384 3.25799 3.26091 3.27541 3.35517 Alpha virt. eigenvalues -- 3.37798 3.91546 4.00632 4.06740 4.33400 Alpha virt. eigenvalues -- 4.34307 4.34900 4.53364 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.785475 0.249193 -0.030044 -0.028172 -0.030045 0.243763 2 C 0.249193 4.923912 0.393153 0.396389 0.393170 -0.049607 3 H -0.030044 0.393153 0.494247 -0.022370 -0.023753 -0.003649 4 H -0.028172 0.396389 -0.022370 0.482240 -0.022373 -0.003751 5 H -0.030045 0.393170 -0.023753 -0.022373 0.494218 0.004585 6 C 0.243763 -0.049607 -0.003649 -0.003751 0.004585 4.963569 7 H -0.031363 -0.003347 0.003396 -0.000488 0.000023 0.392288 8 H -0.029181 0.004177 0.000046 0.000015 -0.000226 0.391155 9 H -0.028947 -0.003524 -0.000520 0.003142 0.000057 0.393468 10 C 0.243764 -0.049587 0.004586 -0.003754 -0.003649 -0.050564 11 H -0.029184 0.004177 -0.000226 0.000013 0.000048 -0.003624 12 H -0.031367 -0.003371 0.000023 -0.000483 0.003405 0.004489 13 H -0.028954 -0.003499 0.000058 0.003130 -0.000526 -0.003995 14 C 0.233870 -0.050843 -0.003373 0.004238 -0.003381 -0.051102 15 H -0.031772 -0.002582 -0.000522 -0.000031 0.003496 0.004388 16 H -0.031761 -0.002604 0.003507 -0.000031 -0.000516 -0.003584 17 C -0.037235 0.004522 0.000108 -0.000229 0.000104 -0.009609 18 N -0.000477 -0.000061 0.000001 0.000000 0.000001 -0.002463 7 8 9 10 11 12 1 N -0.031363 -0.029181 -0.028947 0.243764 -0.029184 -0.031367 2 C -0.003347 0.004177 -0.003524 -0.049587 0.004177 -0.003371 3 H 0.003396 0.000046 -0.000520 0.004586 -0.000226 0.000023 4 H -0.000488 0.000015 0.003142 -0.003754 0.000013 -0.000483 5 H 0.000023 -0.000226 0.000057 -0.003649 0.000048 0.003405 6 C 0.392288 0.391155 0.393468 -0.050564 -0.003624 0.004489 7 H 0.495942 -0.021907 -0.022949 0.004490 0.000064 -0.000249 8 H -0.021907 0.464348 -0.020234 -0.003631 0.002726 0.000064 9 H -0.022949 -0.020234 0.487991 -0.003992 -0.000439 0.000057 10 C 0.004490 -0.003631 -0.003992 4.963656 0.391154 0.392292 11 H 0.000064 0.002726 -0.000439 0.391154 0.464315 -0.021898 12 H -0.000249 0.000064 0.000057 0.392292 -0.021898 0.495893 13 H 0.000056 -0.000438 0.003453 0.393464 -0.020234 -0.022949 14 C -0.001665 -0.008027 0.004817 -0.051076 -0.008027 -0.001655 15 H 0.000036 0.000160 -0.000195 -0.003589 -0.000373 0.003399 16 H 0.003401 -0.000374 -0.000037 0.004388 0.000160 0.000036 17 C -0.001423 0.012826 0.000241 -0.009611 0.012817 -0.001429 18 N -0.000014 0.002913 0.000038 -0.002465 0.002913 -0.000014 13 14 15 16 17 18 1 N -0.028954 0.233870 -0.031772 -0.031761 -0.037235 -0.000477 2 C -0.003499 -0.050843 -0.002582 -0.002604 0.004522 -0.000061 3 H 0.000058 -0.003373 -0.000522 0.003507 0.000108 0.000001 4 H 0.003130 0.004238 -0.000031 -0.000031 -0.000229 0.000000 5 H -0.000526 -0.003381 0.003496 -0.000516 0.000104 0.000001 6 C -0.003995 -0.051102 0.004388 -0.003584 -0.009609 -0.002463 7 H 0.000056 -0.001665 0.000036 0.003401 -0.001423 -0.000014 8 H -0.000438 -0.008027 0.000160 -0.000374 0.012826 0.002913 9 H 0.003453 0.004817 -0.000195 -0.000037 0.000241 0.000038 10 C 0.393464 -0.051076 -0.003589 0.004388 -0.009611 -0.002465 11 H -0.020234 -0.008027 -0.000373 0.000160 0.012817 0.002913 12 H -0.022949 -0.001655 0.003399 0.000036 -0.001429 -0.000014 13 H 0.487994 0.004815 -0.000037 -0.000195 0.000242 0.000038 14 C 0.004815 5.033789 0.391113 0.391109 0.261553 -0.064385 15 H -0.000037 0.391113 0.464418 -0.020991 -0.027061 -0.000187 16 H -0.000195 0.391109 -0.020991 0.464422 -0.027051 -0.000187 17 C 0.000242 0.261553 -0.027061 -0.027051 4.712026 0.773958 18 N 0.000038 -0.064385 -0.000187 -0.000187 0.773958 6.682672 Mulliken atomic charges: 1 1 N -0.387563 2 C -0.199668 3 H 0.185333 4 H 0.192517 5 H 0.185361 6 C -0.215757 7 H 0.183709 8 H 0.205587 9 H 0.187573 10 C -0.215876 11 H 0.205618 12 H 0.183756 13 H 0.187576 14 C -0.081770 15 H 0.220330 16 H 0.220309 17 C 0.335250 18 N -0.392285 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.387563 2 C 0.363543 6 C 0.361112 10 C 0.361074 14 C 0.358868 17 C 0.335250 18 N -0.392285 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 1004.7402 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2978 Y= 2.2618 Z= -2.1729 Tot= 3.3944 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.9590 YY= -36.0126 ZZ= -40.5161 XY= -4.0698 XZ= 6.5749 YZ= 2.8095 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2036 YY= 2.1500 ZZ= -2.3536 XY= -4.0698 XZ= 6.5749 YZ= 2.8095 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 128.1841 YYY= 9.5231 ZZZ= -67.4805 XYY= 42.8589 XXY= 13.4922 XXZ= -37.1233 XZZ= 55.8798 YZZ= 11.0611 YYZ= -21.2271 XYZ= -8.4784 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -672.6922 YYYY= -224.7868 ZZZZ= -411.0717 XXXY= -90.2848 XXXZ= 202.8116 YYYX= -69.6410 YYYZ= 52.2671 ZZZX= 189.3467 ZZZY= 66.1393 XXYY= -156.7982 XXZZ= -219.9442 YYZZ= -107.9846 XXYZ= 40.6015 YYXZ= 59.2916 ZZXY= -37.0238 N-N= 3.213595852108D+02 E-N=-1.341052933915D+03 KE= 3.039032517482D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.005075969 -0.001067144 0.001828948 2 6 0.000395961 0.005875249 -0.010253330 3 1 -0.004716183 0.014328253 0.000075024 4 1 0.014092055 -0.000400008 0.000745371 5 1 -0.004671822 -0.007218951 -0.012351523 6 6 0.005714213 0.006592596 0.011392443 7 1 -0.004904998 0.014205554 -0.000275263 8 1 -0.004192358 -0.006513546 0.011628497 9 1 0.014376588 -0.000232662 -0.000903200 10 6 0.005749351 -0.013176745 -0.000023854 11 1 -0.004263392 -0.006822899 0.011466743 12 1 -0.004904379 -0.006917088 -0.012380700 13 1 0.014378314 0.000941853 -0.000254509 14 6 -0.026640049 -0.024617568 0.042709893 15 1 -0.005763158 -0.007890200 -0.012372000 16 1 -0.005739131 0.014660982 0.000636331 17 6 0.005091180 0.017562253 -0.030475023 18 7 0.000921840 0.000690073 -0.001193848 ------------------------------------------------------------------- Cartesian Forces: Max 0.042709893 RMS 0.011703346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.036464392 RMS 0.009269188 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 --- 0.00766 0.00766 0.00766 0.00766 0.04867 Eigenvalues --- 0.04867 0.05172 0.05172 0.05172 0.06065 Eigenvalues --- 0.06065 0.06065 0.06065 0.06065 0.06065 Eigenvalues --- 0.06065 0.06318 0.14614 0.14614 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 --- 0.22465 0.28519 0.35740 0.35740 0.35740 Eigenvalues --- 0.35740 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=-2.07826787D-02 EMin= 7.65814473D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06520499 RMS(Int)= 0.00082848 Iteration 2 RMS(Cart)= 0.00135527 RMS(Int)= 0.00009332 Iteration 3 RMS(Cart)= 0.00000107 RMS(Int)= 0.00009331 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009331 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77790 0.02542 0.00000 0.06721 0.06721 2.84511 R2 2.77790 0.02812 0.00000 0.07436 0.07436 2.85226 R3 2.77790 0.02814 0.00000 0.07441 0.07441 2.85231 R4 2.77790 0.03213 0.00000 0.08495 0.08495 2.86285 R5 2.02201 0.01508 0.00000 0.03837 0.03837 2.06038 R6 2.02201 0.01409 0.00000 0.03585 0.03585 2.05785 R7 2.02201 0.01504 0.00000 0.03827 0.03827 2.06028 R8 2.02201 0.01503 0.00000 0.03823 0.03823 2.06023 R9 2.02201 0.01396 0.00000 0.03552 0.03552 2.05753 R10 2.02201 0.01438 0.00000 0.03658 0.03658 2.05858 R11 2.02201 0.01400 0.00000 0.03561 0.03561 2.05762 R12 2.02201 0.01501 0.00000 0.03818 0.03818 2.06018 R13 2.02201 0.01438 0.00000 0.03658 0.03658 2.05859 R14 2.02201 0.01574 0.00000 0.04005 0.04005 2.06205 R15 2.02201 0.01574 0.00000 0.04003 0.04003 2.06204 R16 2.91018 -0.03646 0.00000 -0.11918 -0.11918 2.79100 R17 2.19208 -0.00161 0.00000 -0.00124 -0.00124 2.19085 A1 1.91063 0.00028 0.00000 -0.00548 -0.00534 1.90529 A2 1.91063 0.00034 0.00000 -0.00500 -0.00486 1.90577 A3 1.91063 -0.00364 0.00000 -0.03125 -0.03110 1.87953 A4 1.91063 -0.00121 0.00000 0.00221 0.00186 1.91249 A5 1.91063 0.00213 0.00000 0.01978 0.01948 1.93012 A6 1.91063 0.00210 0.00000 0.01974 0.01945 1.93008 A7 1.91063 0.00037 0.00000 0.00264 0.00263 1.91327 A8 1.91063 -0.00142 0.00000 -0.00907 -0.00907 1.90156 A9 1.91063 0.00041 0.00000 0.00291 0.00290 1.91353 A10 1.91063 0.00029 0.00000 0.00033 0.00033 1.91096 A11 1.91063 0.00006 0.00000 0.00277 0.00275 1.91339 A12 1.91063 0.00029 0.00000 0.00042 0.00042 1.91105 A13 1.91063 -0.00014 0.00000 -0.00062 -0.00064 1.91000 A14 1.91063 0.00093 0.00000 0.00617 0.00617 1.91680 A15 1.91063 -0.00149 0.00000 -0.00939 -0.00939 1.90124 A16 1.91063 0.00003 0.00000 0.00250 0.00249 1.91312 A17 1.91063 0.00043 0.00000 0.00031 0.00029 1.91092 A18 1.91063 0.00023 0.00000 0.00103 0.00104 1.91167 A19 1.91063 0.00088 0.00000 0.00586 0.00586 1.91649 A20 1.91063 -0.00004 0.00000 -0.00010 -0.00012 1.91052 A21 1.91063 -0.00155 0.00000 -0.00966 -0.00967 1.90097 A22 1.91063 -0.00001 0.00000 0.00215 0.00214 1.91277 A23 1.91063 0.00029 0.00000 0.00133 0.00135 1.91198 A24 1.91063 0.00043 0.00000 0.00042 0.00040 1.91104 A25 1.91063 -0.00145 0.00000 -0.00603 -0.00614 1.90449 A26 1.91063 -0.00147 0.00000 -0.00606 -0.00617 1.90447 A27 1.91063 0.01303 0.00000 0.05445 0.05430 1.96494 A28 1.91063 -0.00007 0.00000 -0.00579 -0.00586 1.90477 A29 1.91063 -0.00504 0.00000 -0.01852 -0.01866 1.89197 A30 1.91063 -0.00499 0.00000 -0.01805 -0.01819 1.89244 A31 3.14159 -0.00078 0.00000 -0.01120 -0.01120 3.13039 A32 3.14159 0.00045 0.00000 0.00645 0.00645 3.14804 D1 -1.04914 -0.00027 0.00000 0.00182 0.00172 -1.04742 D2 1.04526 -0.00056 0.00000 -0.00171 -0.00181 1.04345 D3 3.13965 -0.00082 0.00000 -0.00497 -0.00508 3.13458 D4 3.13965 0.00084 0.00000 0.00553 0.00563 -3.13790 D5 -1.04914 0.00055 0.00000 0.00200 0.00210 -1.04703 D6 1.04526 0.00029 0.00000 -0.00126 -0.00116 1.04410 D7 1.04526 0.00028 0.00000 0.00355 0.00356 1.04882 D8 3.13965 0.00000 0.00000 0.00003 0.00003 3.13968 D9 -1.04914 -0.00027 0.00000 -0.00323 -0.00323 -1.05237 D10 1.04678 -0.00119 0.00000 -0.00841 -0.00844 1.03834 D11 3.14118 -0.00067 0.00000 -0.00195 -0.00198 3.13920 D12 -1.04761 -0.00072 0.00000 -0.00267 -0.00271 -1.05033 D13 3.14118 -0.00135 0.00000 -0.01653 -0.01651 3.12467 D14 -1.04761 -0.00083 0.00000 -0.01008 -0.01005 -1.05766 D15 1.04678 -0.00089 0.00000 -0.01079 -0.01078 1.03600 D16 -1.04761 0.00179 0.00000 0.02111 0.02113 -1.02649 D17 1.04678 0.00231 0.00000 0.02757 0.02759 1.07437 D18 3.14118 0.00226 0.00000 0.02685 0.02685 -3.11516 D19 3.14130 0.00066 0.00000 0.00215 0.00218 -3.13970 D20 -1.04749 0.00116 0.00000 0.00831 0.00834 -1.03915 D21 1.04691 0.00072 0.00000 0.00285 0.00289 1.04980 D22 1.04691 0.00086 0.00000 0.01057 0.01054 1.05745 D23 3.14130 0.00136 0.00000 0.01673 0.01670 -3.12518 D24 -1.04749 0.00092 0.00000 0.01127 0.01126 -1.03623 D25 -1.04749 -0.00230 0.00000 -0.02710 -0.02712 -1.07460 D26 1.04691 -0.00180 0.00000 -0.02094 -0.02095 1.02596 D27 3.14130 -0.00224 0.00000 -0.02640 -0.02640 3.11490 D28 1.04697 -0.00092 0.00000 -0.00732 -0.00734 1.03963 D29 -1.04743 0.00095 0.00000 0.00718 0.00720 -1.04023 D30 3.14136 -0.00001 0.00000 -0.00035 -0.00036 3.14101 D31 3.14136 -0.00151 0.00000 -0.02105 -0.02126 3.12010 D32 1.04697 0.00037 0.00000 -0.00656 -0.00672 1.04025 D33 -1.04743 -0.00059 0.00000 -0.01409 -0.01428 -1.06170 D34 -1.04743 -0.00039 0.00000 0.00586 0.00602 -1.04140 D35 3.14136 0.00148 0.00000 0.02035 0.02056 -3.12126 D36 1.04697 0.00052 0.00000 0.01282 0.01301 1.05998 Item Value Threshold Converged? Maximum Force 0.036464 0.000450 NO RMS Force 0.009269 0.000300 NO Maximum Displacement 0.262511 0.001800 NO RMS Displacement 0.064580 0.001200 NO Predicted change in Energy=-1.107318D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.486478 0.195489 0.024311 2 6 0 -0.027280 0.912476 -1.217383 3 1 0 -0.403159 1.935909 -1.209380 4 1 0 1.061452 0.925414 -1.236103 5 1 0 -0.400202 0.392238 -2.099955 6 6 0 0.043579 0.918447 1.238606 7 1 0 -0.326527 1.943931 1.240517 8 1 0 -0.284517 0.409790 2.143648 9 1 0 1.132187 0.925047 1.198828 10 6 0 0.043256 -1.217755 0.005819 11 1 0 -0.284838 -1.746480 0.899344 12 1 0 -0.327221 -1.733018 -0.880628 13 1 0 1.131856 -1.186567 -0.020181 14 6 0 -2.001433 0.196552 0.022817 15 1 0 -2.358314 -0.311841 -0.874328 16 1 0 -2.358078 1.227780 0.015375 17 6 0 -2.570240 -0.485697 1.202788 18 7 0 -3.002942 -1.024178 2.133857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.505568 0.000000 3 H 2.134947 1.090304 0.000000 4 H 2.125446 1.088970 1.779578 0.000000 5 H 2.135101 1.090253 1.782149 1.779592 0.000000 6 C 1.509352 2.457018 2.688389 2.675873 3.408787 7 H 2.135835 2.682297 2.451108 3.016207 3.684010 8 H 2.139697 3.408136 3.685907 3.674264 4.245216 9 H 2.128808 2.680037 3.029620 2.435959 3.676149 10 C 1.509377 2.457455 3.409046 2.678109 2.687567 11 H 2.139529 3.408360 4.245080 3.675819 3.685541 12 H 2.136216 2.683656 3.684409 3.020271 2.451284 13 H 2.128629 2.680088 3.676999 2.438009 3.027422 14 C 1.514955 2.438836 2.664236 3.390779 2.666157 15 H 2.137453 2.655251 2.997878 3.654651 2.414971 16 H 2.137426 2.655509 2.413127 3.653876 3.001005 17 C 2.488952 3.778724 4.047094 4.596586 4.048202 18 N 3.502907 4.882212 5.167032 5.628217 5.167751 6 7 8 9 10 6 C 0.000000 7 H 1.090229 0.000000 8 H 1.088798 1.780731 0.000000 9 H 1.089355 1.779806 1.779108 0.000000 10 C 2.466399 3.414305 2.706779 2.683401 0.000000 11 H 2.706436 3.706383 2.489536 3.038866 1.088844 12 H 3.414516 4.244905 3.706710 3.676863 1.090201 13 H 2.683277 3.676446 3.039181 2.438216 1.089357 14 C 2.486232 2.709508 2.737004 3.425388 2.486223 15 H 3.427418 3.699897 3.732233 4.243992 2.713463 16 H 2.712921 2.478113 3.081932 3.697859 3.427410 17 C 2.967314 3.307380 2.629000 3.962093 2.966312 18 N 3.722439 4.095232 3.073465 4.666160 3.720932 11 12 13 14 15 11 H 0.000000 12 H 1.780528 0.000000 13 H 1.779340 1.779855 0.000000 14 C 2.736854 2.709694 3.425254 0.000000 15 H 3.082759 2.478936 3.698107 1.091191 0.000000 16 H 3.731748 3.700477 4.243816 1.091184 1.778203 17 C 2.627682 3.305687 3.961361 1.476935 2.095126 18 N 3.071454 4.092561 4.665062 2.636227 3.157871 16 17 18 16 H 0.000000 17 C 2.095463 0.000000 18 N 3.158342 1.159345 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): 4.4915614 1.7399265 1.7236993 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 315.6334540076 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) = -306.393099084 A.U. after 13 cycles Convg = 0.3889D-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 7 0.002115627 0.000186508 -0.000386358 2 6 0.001330613 0.002950406 -0.005154210 3 1 -0.000503625 0.000059291 0.001239519 4 1 0.000576801 -0.000490427 0.000845436 5 1 -0.000517319 -0.001098426 0.000569745 6 6 0.000920611 0.002701694 0.004500048 7 1 -0.000870695 0.000082316 -0.001277119 8 1 -0.001304169 -0.001666429 -0.000345682 9 1 0.000325330 -0.000772842 -0.001485284 10 6 0.000967820 -0.005258721 -0.000034390 11 1 -0.001290822 0.001108906 0.001245281 12 1 -0.000860107 0.001063592 -0.000721144 13 1 0.000301701 0.001693349 -0.000051415 14 6 -0.011740435 -0.006761928 0.011701960 15 1 0.002107095 0.000626031 -0.002974428 16 1 0.002120388 0.002253907 -0.002000050 17 6 0.006566379 0.003559098 -0.006076650 18 7 -0.000245194 -0.000236325 0.000404741 ------------------------------------------------------------------- Cartesian Forces: Max 0.011740435 RMS 0.003231828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008495096 RMS 0.001613653 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= -1.08D-02 DEPred=-1.11D-02 R= 9.76D-01 SS= 1.41D+00 RLast= 2.55D-01 DXNew= 5.0454D-01 7.6555D-01 Trust test= 9.76D-01 RLast= 2.55D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00766 0.00766 0.00766 0.00766 0.04867 Eigenvalues --- 0.04867 0.05039 0.05262 0.05362 0.05743 Eigenvalues --- 0.06034 0.06035 0.06039 0.06116 0.06122 Eigenvalues --- 0.06123 0.06310 0.14456 0.14799 0.15624 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16048 Eigenvalues --- 0.22880 0.26828 0.35523 0.35740 0.35740 Eigenvalues --- 0.36320 0.37131 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.38607 1.27805 RFO step: Lambda=-1.24011522D-03 EMin= 7.65813771D-03 Quartic linear search produced a step of 0.06527. Iteration 1 RMS(Cart)= 0.01726469 RMS(Int)= 0.00018254 Iteration 2 RMS(Cart)= 0.00019185 RMS(Int)= 0.00008889 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00008889 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84511 0.00301 0.00439 0.00877 0.01316 2.85827 R2 2.85226 0.00096 0.00485 0.00266 0.00752 2.85978 R3 2.85231 0.00099 0.00486 0.00275 0.00761 2.85992 R4 2.86285 0.00119 0.00555 0.00331 0.00886 2.87171 R5 2.06038 0.00024 0.00250 0.00060 0.00310 2.06348 R6 2.05785 0.00055 0.00234 0.00149 0.00383 2.06168 R7 2.06028 0.00024 0.00250 0.00059 0.00309 2.06337 R8 2.06023 0.00037 0.00250 0.00096 0.00346 2.06369 R9 2.05753 0.00088 0.00232 0.00243 0.00475 2.06228 R10 2.05858 0.00038 0.00239 0.00098 0.00337 2.06195 R11 2.05762 0.00087 0.00232 0.00239 0.00472 2.06233 R12 2.06018 0.00038 0.00249 0.00098 0.00348 2.06366 R13 2.05859 0.00035 0.00239 0.00092 0.00330 2.06189 R14 2.06205 0.00146 0.00261 0.00408 0.00669 2.06874 R15 2.06204 0.00145 0.00261 0.00404 0.00665 2.06869 R16 2.79100 -0.00850 -0.00778 -0.03128 -0.03906 2.75194 R17 2.19085 0.00053 -0.00008 0.00044 0.00036 2.19121 A1 1.90529 0.00024 -0.00035 0.00780 0.00746 1.91276 A2 1.90577 0.00019 -0.00032 0.00769 0.00738 1.91315 A3 1.87953 0.00059 -0.00203 0.00657 0.00460 1.88413 A4 1.91249 0.00035 0.00012 0.00032 0.00030 1.91279 A5 1.93012 -0.00071 0.00127 -0.01129 -0.01007 1.92004 A6 1.93008 -0.00063 0.00127 -0.01053 -0.00932 1.92077 A7 1.91327 -0.00140 0.00017 -0.00918 -0.00905 1.90422 A8 1.90156 -0.00091 -0.00059 -0.00618 -0.00681 1.89475 A9 1.91353 -0.00140 0.00019 -0.00915 -0.00900 1.90453 A10 1.91096 0.00112 0.00002 0.00717 0.00715 1.91812 A11 1.91339 0.00146 0.00018 0.01004 0.01018 1.92356 A12 1.91105 0.00112 0.00003 0.00725 0.00724 1.91829 A13 1.91000 -0.00142 -0.00004 -0.00937 -0.00947 1.90052 A14 1.91680 -0.00218 0.00040 -0.01470 -0.01438 1.90242 A15 1.90124 -0.00168 -0.00061 -0.01079 -0.01147 1.88977 A16 1.91312 0.00176 0.00016 0.01110 0.01118 1.92430 A17 1.91092 0.00159 0.00002 0.01109 0.01105 1.92198 A18 1.91167 0.00191 0.00007 0.01259 0.01257 1.92424 A19 1.91649 -0.00212 0.00038 -0.01425 -0.01395 1.90255 A20 1.91052 -0.00142 -0.00001 -0.00939 -0.00946 1.90106 A21 1.90097 -0.00172 -0.00063 -0.01113 -0.01183 1.88914 A22 1.91277 0.00174 0.00014 0.01108 0.01114 1.92391 A23 1.91198 0.00190 0.00009 0.01252 0.01251 1.92449 A24 1.91104 0.00161 0.00003 0.01109 0.01105 1.92209 A25 1.90449 -0.00255 -0.00040 -0.02040 -0.02108 1.88341 A26 1.90447 -0.00258 -0.00040 -0.02080 -0.02149 1.88298 A27 1.96494 -0.00475 0.00354 -0.01899 -0.01553 1.94940 A28 1.90477 0.00153 -0.00038 0.00044 -0.00046 1.90431 A29 1.89197 0.00430 -0.00122 0.03063 0.02933 1.92131 A30 1.89244 0.00428 -0.00119 0.03011 0.02883 1.92128 A31 3.13039 0.00009 -0.00073 0.00205 0.00132 3.13172 A32 3.14804 -0.00004 0.00042 -0.00086 -0.00044 3.14760 D1 -1.04742 0.00038 0.00011 0.00601 0.00611 -1.04131 D2 1.04345 0.00035 -0.00012 0.00548 0.00536 1.04880 D3 3.13458 0.00033 -0.00033 0.00507 0.00473 3.13931 D4 -3.13790 -0.00029 0.00037 -0.00368 -0.00331 -3.14120 D5 -1.04703 -0.00033 0.00014 -0.00421 -0.00406 -1.05110 D6 1.04410 -0.00035 -0.00008 -0.00462 -0.00469 1.03941 D7 1.04882 0.00001 0.00023 0.00073 0.00097 1.04979 D8 3.13968 -0.00002 0.00000 0.00021 0.00021 3.13989 D9 -1.05237 -0.00005 -0.00021 -0.00020 -0.00041 -1.05279 D10 1.03834 0.00000 -0.00055 -0.00272 -0.00329 1.03505 D11 3.13920 -0.00008 -0.00013 -0.00403 -0.00418 3.13502 D12 -1.05033 -0.00008 -0.00018 -0.00414 -0.00432 -1.05465 D13 3.12467 0.00058 -0.00108 0.01158 0.01050 3.13517 D14 -1.05766 0.00051 -0.00066 0.01027 0.00961 -1.04805 D15 1.03600 0.00050 -0.00070 0.01016 0.00947 1.04547 D16 -1.02649 -0.00045 0.00138 -0.00881 -0.00743 -1.03391 D17 1.07437 -0.00052 0.00180 -0.01012 -0.00832 1.06605 D18 -3.11516 -0.00053 0.00175 -0.01023 -0.00846 -3.12361 D19 -3.13970 0.00008 0.00014 0.00508 0.00524 -3.13447 D20 -1.03915 0.00002 0.00054 0.00401 0.00457 -1.03458 D21 1.04980 0.00009 0.00019 0.00520 0.00539 1.05519 D22 1.05745 -0.00053 0.00069 -0.00929 -0.00861 1.04884 D23 -3.12518 -0.00059 0.00109 -0.01036 -0.00928 -3.13446 D24 -1.03623 -0.00052 0.00073 -0.00917 -0.00845 -1.04469 D25 -1.07460 0.00055 -0.00177 0.01155 0.00978 -1.06483 D26 1.02596 0.00049 -0.00137 0.01048 0.00911 1.03507 D27 3.11490 0.00056 -0.00172 0.01167 0.00993 3.12484 D28 1.03963 -0.00059 -0.00048 -0.01172 -0.01207 1.02756 D29 -1.04023 0.00058 0.00047 0.01208 0.01243 -1.02780 D30 3.14101 0.00002 -0.00002 0.00065 0.00063 -3.14155 D31 3.12010 -0.00036 -0.00139 -0.00475 -0.00606 3.11405 D32 1.04025 0.00081 -0.00044 0.01905 0.01844 1.05869 D33 -1.06170 0.00025 -0.00093 0.00762 0.00664 -1.05506 D34 -1.04140 -0.00082 0.00039 -0.01899 -0.01842 -1.05983 D35 -3.12126 0.00035 0.00134 0.00481 0.00607 -3.11519 D36 1.05998 -0.00021 0.00085 -0.00662 -0.00573 1.05425 Item Value Threshold Converged? Maximum Force 0.008495 0.000450 NO RMS Force 0.001614 0.000300 NO Maximum Displacement 0.098489 0.001800 NO RMS Displacement 0.017295 0.001200 NO Predicted change in Energy=-6.596121D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.486089 0.196813 0.021490 2 6 0 -0.025405 0.917309 -1.226072 3 1 0 -0.405476 1.940825 -1.208586 4 1 0 1.065477 0.926436 -1.239022 5 1 0 -0.403287 0.389521 -2.104062 6 6 0 0.034817 0.918096 1.245654 7 1 0 -0.342463 1.942896 1.239492 8 1 0 -0.308497 0.394490 2.139487 9 1 0 1.125160 0.919258 1.204005 10 6 0 0.035126 -1.223954 0.009398 11 1 0 -0.308801 -1.736409 0.909469 12 1 0 -0.341068 -1.731608 -0.881287 13 1 0 1.125425 -1.187568 -0.011503 14 6 0 -2.005721 0.194296 0.026767 15 1 0 -2.344735 -0.309079 -0.884342 16 1 0 -2.343734 1.235337 0.007968 17 6 0 -2.538804 -0.483374 1.200348 18 7 0 -2.950824 -1.025745 2.138751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.512533 0.000000 3 H 2.135688 1.091946 0.000000 4 H 2.128050 1.090996 1.787068 0.000000 5 H 2.135876 1.091889 1.791207 1.787132 0.000000 6 C 1.513331 2.472460 2.695019 2.689971 3.419346 7 H 2.133767 2.689119 2.448890 3.026304 3.687279 8 H 2.134602 3.417670 3.689193 3.685796 4.244610 9 H 2.125181 2.688695 3.034311 2.443767 3.682402 10 C 1.513404 2.472864 3.419568 2.691533 2.694851 11 H 2.134780 3.418050 4.244708 3.687193 3.689156 12 H 2.134209 2.689848 3.687552 3.028455 2.449131 13 H 2.124753 2.688883 3.682867 2.445283 3.033640 14 C 1.519644 2.452347 2.671562 3.401545 2.673264 15 H 2.128620 2.645770 2.987964 3.644426 2.396869 16 H 2.128276 2.645496 2.394694 3.643229 2.990219 17 C 2.462925 3.763855 4.028746 4.574815 4.030075 18 N 3.471651 4.863699 5.146261 5.599199 5.147270 6 7 8 9 10 6 C 0.000000 7 H 1.092059 0.000000 8 H 1.091313 1.791286 0.000000 9 H 1.091138 1.789695 1.790496 0.000000 10 C 2.473199 3.418281 2.697169 2.684888 0.000000 11 H 2.697682 3.694229 2.460422 3.032419 1.091340 12 H 3.418494 4.242603 3.694107 3.677684 1.092041 13 H 2.683969 3.676885 3.030808 2.432320 1.091105 14 C 2.484627 2.700876 2.717395 3.422554 2.485316 15 H 3.421273 3.686618 3.712791 4.232042 2.701760 16 H 2.700003 2.454053 3.064733 3.682884 3.421563 17 C 2.930818 3.272954 2.574276 3.923266 2.931201 18 N 3.672900 4.052782 2.999827 4.611988 3.672782 11 12 13 14 15 11 H 0.000000 12 H 1.791053 0.000000 13 H 1.790648 1.789721 0.000000 14 C 2.717779 2.702728 3.422731 0.000000 15 H 3.065951 2.457292 3.684508 1.094731 0.000000 16 H 3.712806 3.688389 4.231538 1.094702 1.783659 17 C 2.574416 3.274345 3.923142 1.456265 2.100946 18 N 2.999410 4.053356 4.611462 2.615759 3.165445 16 17 18 16 H 0.000000 17 C 2.100903 0.000000 18 N 3.165642 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): 4.4847136 1.7613911 1.7453017 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 316.1998046703 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) = -306.393694649 A.U. after 12 cycles Convg = 0.4185D-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 7 0.002005031 0.000359351 -0.000636423 2 6 0.000434323 0.000413640 -0.000731307 3 1 0.000314027 -0.000973137 0.000220796 4 1 -0.000883034 -0.000098569 0.000152976 5 1 0.000297473 0.000293187 0.000949797 6 6 0.000786394 0.000651282 0.000934270 7 1 0.000382258 -0.000958471 -0.000083650 8 1 0.000430466 0.000552693 -0.000906002 9 1 -0.000942613 0.000091586 0.000129699 10 6 0.000791728 -0.001138498 -0.000090417 11 1 0.000394983 0.000523882 -0.000933588 12 1 0.000384271 0.000555475 0.000788017 13 1 -0.000939233 -0.000153512 -0.000001973 14 6 -0.002213114 0.000912817 -0.001547983 15 1 0.000176456 0.001010708 0.000224490 16 1 0.000178948 -0.000689445 -0.000775168 17 6 -0.001749823 -0.001257529 0.002120904 18 7 0.000151458 -0.000095459 0.000185561 ------------------------------------------------------------------- Cartesian Forces: Max 0.002213114 RMS 0.000843362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003452199 RMS 0.000648177 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= -5.96D-04 DEPred=-6.60D-04 R= 9.03D-01 SS= 1.41D+00 RLast= 9.87D-02 DXNew= 8.4853D-01 2.9600D-01 Trust test= 9.03D-01 RLast= 9.87D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00766 0.00766 0.00766 0.00766 0.04848 Eigenvalues --- 0.04867 0.05180 0.05332 0.05337 0.05887 Eigenvalues --- 0.06044 0.06138 0.06159 0.06164 0.06198 Eigenvalues --- 0.06237 0.06242 0.14483 0.14716 0.14913 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16014 0.16133 Eigenvalues --- 0.23543 0.28483 0.35259 0.35740 0.35879 Eigenvalues --- 0.36907 0.37221 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37933 0.41356 1.27798 RFO step: Lambda=-1.02026068D-04 EMin= 7.65732153D-03 Quartic linear search produced a step of -0.09462. Iteration 1 RMS(Cart)= 0.00460656 RMS(Int)= 0.00000985 Iteration 2 RMS(Cart)= 0.00001040 RMS(Int)= 0.00000493 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000493 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85827 -0.00061 -0.00125 0.00048 -0.00076 2.85751 R2 2.85978 0.00045 -0.00071 0.00227 0.00155 2.86133 R3 2.85992 0.00042 -0.00072 0.00221 0.00149 2.86141 R4 2.87171 0.00345 -0.00084 0.01002 0.00918 2.88089 R5 2.06348 -0.00101 -0.00029 -0.00197 -0.00227 2.06121 R6 2.06168 -0.00089 -0.00036 -0.00156 -0.00192 2.05976 R7 2.06337 -0.00101 -0.00029 -0.00196 -0.00225 2.06112 R8 2.06369 -0.00103 -0.00033 -0.00196 -0.00229 2.06140 R9 2.06228 -0.00114 -0.00045 -0.00203 -0.00248 2.05981 R10 2.06195 -0.00095 -0.00032 -0.00177 -0.00209 2.05987 R11 2.06233 -0.00114 -0.00045 -0.00204 -0.00248 2.05985 R12 2.06366 -0.00103 -0.00033 -0.00196 -0.00229 2.06137 R13 2.06189 -0.00094 -0.00031 -0.00177 -0.00208 2.05981 R14 2.06874 -0.00071 -0.00063 -0.00068 -0.00131 2.06743 R15 2.06869 -0.00070 -0.00063 -0.00067 -0.00130 2.06739 R16 2.75194 0.00308 0.00370 0.00364 0.00734 2.75928 R17 2.19121 0.00014 -0.00003 0.00016 0.00012 2.19133 A1 1.91276 -0.00018 -0.00071 -0.00183 -0.00253 1.91022 A2 1.91315 -0.00017 -0.00070 -0.00185 -0.00255 1.91060 A3 1.88413 0.00001 -0.00043 0.00059 0.00016 1.88429 A4 1.91279 0.00003 -0.00003 0.00041 0.00038 1.91317 A5 1.92004 0.00016 0.00095 0.00134 0.00229 1.92233 A6 1.92077 0.00015 0.00088 0.00131 0.00219 1.92296 A7 1.90422 -0.00025 0.00086 -0.00278 -0.00192 1.90229 A8 1.89475 -0.00016 0.00064 -0.00207 -0.00142 1.89333 A9 1.90453 -0.00026 0.00085 -0.00280 -0.00194 1.90259 A10 1.91812 0.00019 -0.00068 0.00204 0.00137 1.91948 A11 1.92356 0.00028 -0.00096 0.00337 0.00241 1.92597 A12 1.91829 0.00019 -0.00068 0.00207 0.00139 1.91968 A13 1.90052 -0.00014 0.00090 -0.00236 -0.00146 1.89906 A14 1.90242 0.00008 0.00136 -0.00166 -0.00029 1.90213 A15 1.88977 0.00018 0.00109 -0.00084 0.00025 1.89002 A16 1.92430 0.00004 -0.00106 0.00206 0.00101 1.92530 A17 1.92198 -0.00006 -0.00105 0.00107 0.00003 1.92201 A18 1.92424 -0.00010 -0.00119 0.00159 0.00041 1.92465 A19 1.90255 0.00004 0.00132 -0.00182 -0.00050 1.90205 A20 1.90106 -0.00014 0.00090 -0.00236 -0.00146 1.89959 A21 1.88914 0.00018 0.00112 -0.00088 0.00025 1.88939 A22 1.92391 0.00005 -0.00105 0.00205 0.00100 1.92491 A23 1.92449 -0.00008 -0.00118 0.00172 0.00055 1.92504 A24 1.92209 -0.00006 -0.00105 0.00115 0.00011 1.92219 A25 1.88341 -0.00016 0.00200 -0.00481 -0.00280 1.88061 A26 1.88298 -0.00016 0.00203 -0.00479 -0.00274 1.88023 A27 1.94940 0.00085 0.00147 0.00226 0.00374 1.95314 A28 1.90431 -0.00050 0.00004 -0.00721 -0.00714 1.89717 A29 1.92131 -0.00004 -0.00278 0.00683 0.00406 1.92537 A30 1.92128 -0.00002 -0.00273 0.00701 0.00429 1.92557 A31 3.13172 -0.00043 -0.00013 -0.00779 -0.00791 3.12380 A32 3.14760 0.00022 0.00004 0.00402 0.00406 3.15166 D1 -1.04131 -0.00007 -0.00058 0.00004 -0.00054 -1.04184 D2 1.04880 -0.00009 -0.00051 -0.00034 -0.00084 1.04796 D3 3.13931 -0.00011 -0.00045 -0.00069 -0.00114 3.13817 D4 -3.14120 0.00011 0.00031 0.00182 0.00213 -3.13907 D5 -1.05110 0.00009 0.00038 0.00144 0.00182 -1.04927 D6 1.03941 0.00008 0.00044 0.00109 0.00153 1.04094 D7 1.04979 0.00003 -0.00009 0.00095 0.00086 1.05065 D8 3.13989 0.00001 -0.00002 0.00058 0.00056 3.14045 D9 -1.05279 -0.00001 0.00004 0.00022 0.00026 -1.05253 D10 1.03505 0.00009 0.00031 0.00155 0.00187 1.03692 D11 3.13502 0.00010 0.00040 0.00165 0.00205 3.13706 D12 -1.05465 0.00014 0.00041 0.00212 0.00252 -1.05212 D13 3.13517 -0.00022 -0.00099 -0.00160 -0.00259 3.13258 D14 -1.04805 -0.00020 -0.00091 -0.00150 -0.00241 -1.05046 D15 1.04547 -0.00017 -0.00090 -0.00104 -0.00193 1.04354 D16 -1.03391 0.00008 0.00070 0.00113 0.00183 -1.03208 D17 1.06605 0.00010 0.00079 0.00123 0.00201 1.06806 D18 -3.12361 0.00013 0.00080 0.00169 0.00249 -3.12112 D19 -3.13447 -0.00009 -0.00050 -0.00011 -0.00061 -3.13508 D20 -1.03458 -0.00008 -0.00043 -0.00013 -0.00057 -1.03514 D21 1.05519 -0.00012 -0.00051 -0.00062 -0.00113 1.05406 D22 1.04884 0.00022 0.00081 0.00302 0.00384 1.05268 D23 -3.13446 0.00023 0.00088 0.00301 0.00388 -3.13057 D24 -1.04469 0.00019 0.00080 0.00252 0.00332 -1.04137 D25 -1.06483 -0.00009 -0.00093 0.00028 -0.00065 -1.06548 D26 1.03507 -0.00008 -0.00086 0.00026 -0.00060 1.03446 D27 3.12484 -0.00013 -0.00094 -0.00023 -0.00117 3.12366 D28 1.02756 -0.00038 0.00114 -0.00716 -0.00602 1.02154 D29 -1.02780 0.00038 -0.00118 0.00648 0.00531 -1.02250 D30 -3.14155 -0.00001 -0.00006 -0.00046 -0.00052 3.14112 D31 3.11405 -0.00049 0.00057 -0.00824 -0.00767 3.10638 D32 1.05869 0.00026 -0.00174 0.00540 0.00366 1.06235 D33 -1.05506 -0.00013 -0.00063 -0.00154 -0.00216 -1.05723 D34 -1.05983 -0.00026 0.00174 -0.00604 -0.00430 -1.06413 D35 -3.11519 0.00050 -0.00057 0.00760 0.00703 -3.10816 D36 1.05425 0.00011 0.00054 0.00067 0.00121 1.05545 Item Value Threshold Converged? Maximum Force 0.003452 0.000450 NO RMS Force 0.000648 0.000300 NO Maximum Displacement 0.022439 0.001800 NO RMS Displacement 0.004606 0.001200 NO Predicted change in Energy=-5.756032D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.486226 0.196203 0.022662 2 6 0 -0.025027 0.916241 -1.224485 3 1 0 -0.404646 1.938609 -1.205026 4 1 0 1.064866 0.923836 -1.235959 5 1 0 -0.403445 0.387734 -2.100325 6 6 0 0.038026 0.919374 1.245300 7 1 0 -0.339799 1.942671 1.237589 8 1 0 -0.302451 0.397050 2.139368 9 1 0 1.127148 0.921402 1.200748 10 6 0 0.038151 -1.224219 0.008422 11 1 0 -0.304256 -1.737544 0.906983 12 1 0 -0.337641 -1.729507 -0.882293 13 1 0 1.127265 -1.185892 -0.013332 14 6 0 -2.010716 0.193908 0.027589 15 1 0 -2.346479 -0.304156 -0.886803 16 1 0 -2.345517 1.235146 0.003033 17 6 0 -2.550678 -0.484938 1.202169 18 7 0 -2.957473 -1.028378 2.142312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.512130 0.000000 3 H 2.133039 1.090746 0.000000 4 H 2.125903 1.089979 1.786109 0.000000 5 H 2.133217 1.090696 1.790748 1.786190 0.000000 6 C 1.514153 2.470592 2.690520 2.685342 3.416247 7 H 2.132520 2.685972 2.443479 3.021514 3.682873 8 H 2.134140 3.414971 3.683995 3.679658 4.240906 9 H 2.125270 2.685011 3.028011 2.437504 3.677581 10 C 1.514191 2.470956 3.416433 2.686404 2.690765 11 H 2.134131 3.415217 4.240845 3.680984 3.683823 12 H 2.132927 2.686039 3.682896 3.021975 2.443489 13 H 2.124814 2.685820 3.678232 2.439192 3.029011 14 C 1.524500 2.456098 2.672599 3.404196 2.673744 15 H 2.130265 2.644342 2.983619 3.642410 2.393059 16 H 2.129965 2.644461 2.391913 3.641802 2.985610 17 C 2.473287 3.772382 4.034058 4.582714 4.034679 18 N 3.478444 4.869919 5.150205 5.603843 5.150573 6 7 8 9 10 6 C 0.000000 7 H 1.090848 0.000000 8 H 1.090002 1.789845 0.000000 9 H 1.090034 1.787815 1.788772 0.000000 10 C 2.474845 3.418025 2.699158 2.685376 0.000000 11 H 2.700154 3.695206 2.464806 3.034009 1.090027 12 H 3.418237 4.240141 3.695121 3.675865 1.090830 13 H 2.683792 3.674913 3.030497 2.432011 1.090005 14 C 2.491279 2.704485 2.723793 3.428081 2.491849 15 H 3.424727 3.686196 3.718528 4.233904 2.708211 16 H 2.706329 2.459191 3.072531 3.686781 3.424964 17 C 2.945393 3.283676 2.590515 3.937537 2.945099 18 N 3.683936 4.061758 3.013469 4.623020 3.683152 11 12 13 14 15 11 H 0.000000 12 H 1.789606 0.000000 13 H 1.789009 1.787893 0.000000 14 C 2.723206 2.706767 3.428184 0.000000 15 H 3.072938 2.463143 3.688808 1.094036 0.000000 16 H 3.717628 3.688432 4.233427 1.094016 1.777993 17 C 2.588932 3.285037 3.936501 1.460147 2.106700 18 N 3.011397 4.062430 4.621330 2.619616 3.173854 16 17 18 16 H 0.000000 17 C 2.106824 0.000000 18 N 3.174043 1.159603 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): 4.4768668 1.7546431 1.7379440 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 315.8566978461 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) = -306.393752873 A.U. after 11 cycles Convg = 0.3130D-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 7 0.001097246 -0.000028749 0.000042792 2 6 -0.000254748 -0.000027687 0.000040019 3 1 0.000151152 -0.000189882 -0.000097802 4 1 -0.000233998 -0.000000406 -0.000015919 5 1 0.000141822 0.000178338 0.000117681 6 6 -0.000167988 -0.000011748 0.000084214 7 1 0.000110446 -0.000208194 0.000055139 8 1 0.000109394 0.000166105 -0.000141459 9 1 -0.000215161 0.000011496 0.000053401 10 6 -0.000158777 -0.000074138 0.000065519 11 1 0.000101957 0.000038466 -0.000217695 12 1 0.000115936 0.000057260 0.000207620 13 1 -0.000219768 -0.000053311 0.000028501 14 6 -0.001040908 0.000238987 -0.000420108 15 1 0.000053414 0.000142183 0.000248820 16 1 0.000053654 -0.000287560 0.000001884 17 6 0.000389779 0.000058539 -0.000065416 18 7 -0.000033450 -0.000009700 0.000012811 ------------------------------------------------------------------- Cartesian Forces: Max 0.001097246 RMS 0.000255339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000645528 RMS 0.000143809 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= -5.82D-05 DEPred=-5.76D-05 R= 1.01D+00 SS= 1.41D+00 RLast= 2.74D-02 DXNew= 8.4853D-01 8.2117D-02 Trust test= 1.01D+00 RLast= 2.74D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00764 0.00766 0.00766 0.00766 0.04836 Eigenvalues --- 0.04867 0.05187 0.05336 0.05466 0.05858 Eigenvalues --- 0.06091 0.06167 0.06169 0.06215 0.06241 Eigenvalues --- 0.06245 0.06410 0.14485 0.14770 0.15218 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16094 0.16167 Eigenvalues --- 0.22988 0.28758 0.35328 0.35739 0.35780 Eigenvalues --- 0.36547 0.37187 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37582 0.39140 1.27791 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-3.50281158D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.01432 -0.01432 Iteration 1 RMS(Cart)= 0.00159273 RMS(Int)= 0.00000126 Iteration 2 RMS(Cart)= 0.00000178 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85751 -0.00011 -0.00001 -0.00024 -0.00025 2.85727 R2 2.86133 -0.00004 0.00002 0.00012 0.00014 2.86148 R3 2.86141 -0.00003 0.00002 0.00013 0.00016 2.86156 R4 2.88089 0.00057 0.00013 0.00228 0.00241 2.88330 R5 2.06121 -0.00023 -0.00003 -0.00068 -0.00071 2.06050 R6 2.05976 -0.00024 -0.00003 -0.00069 -0.00071 2.05905 R7 2.06112 -0.00023 -0.00003 -0.00068 -0.00071 2.06040 R8 2.06140 -0.00023 -0.00003 -0.00070 -0.00073 2.06068 R9 2.05981 -0.00023 -0.00004 -0.00070 -0.00073 2.05907 R10 2.05987 -0.00022 -0.00003 -0.00064 -0.00067 2.05920 R11 2.05985 -0.00023 -0.00004 -0.00071 -0.00074 2.05911 R12 2.06137 -0.00023 -0.00003 -0.00070 -0.00073 2.06064 R13 2.05981 -0.00022 -0.00003 -0.00065 -0.00068 2.05913 R14 2.06743 -0.00029 -0.00002 -0.00079 -0.00081 2.06662 R15 2.06739 -0.00029 -0.00002 -0.00079 -0.00081 2.06658 R16 2.75928 -0.00019 0.00011 -0.00053 -0.00043 2.75885 R17 2.19133 0.00003 0.00000 0.00003 0.00003 2.19136 A1 1.91022 0.00005 -0.00004 0.00072 0.00068 1.91091 A2 1.91060 0.00004 -0.00004 0.00071 0.00068 1.91128 A3 1.88429 -0.00001 0.00000 -0.00028 -0.00028 1.88401 A4 1.91317 0.00001 0.00001 0.00026 0.00026 1.91343 A5 1.92233 -0.00005 0.00003 -0.00074 -0.00070 1.92163 A6 1.92296 -0.00004 0.00003 -0.00066 -0.00063 1.92232 A7 1.90229 0.00015 -0.00003 0.00089 0.00086 1.90315 A8 1.89333 -0.00003 -0.00002 -0.00041 -0.00044 1.89290 A9 1.90259 0.00014 -0.00003 0.00086 0.00083 1.90342 A10 1.91948 -0.00007 0.00002 -0.00051 -0.00049 1.91900 A11 1.92597 -0.00011 0.00003 -0.00029 -0.00025 1.92572 A12 1.91968 -0.00007 0.00002 -0.00051 -0.00049 1.91919 A13 1.89906 0.00007 -0.00002 0.00036 0.00034 1.89940 A14 1.90213 0.00010 0.00000 0.00062 0.00062 1.90275 A15 1.89002 0.00003 0.00000 0.00015 0.00016 1.89018 A16 1.92530 -0.00008 0.00001 -0.00035 -0.00033 1.92497 A17 1.92201 -0.00005 0.00000 -0.00033 -0.00033 1.92168 A18 1.92465 -0.00007 0.00001 -0.00043 -0.00042 1.92423 A19 1.90205 0.00010 -0.00001 0.00063 0.00062 1.90267 A20 1.89959 0.00007 -0.00002 0.00035 0.00033 1.89992 A21 1.88939 0.00003 0.00000 0.00014 0.00015 1.88953 A22 1.92491 -0.00008 0.00001 -0.00035 -0.00033 1.92458 A23 1.92504 -0.00007 0.00001 -0.00042 -0.00041 1.92463 A24 1.92219 -0.00005 0.00000 -0.00033 -0.00033 1.92187 A25 1.88061 0.00016 -0.00004 0.00074 0.00070 1.88132 A26 1.88023 0.00016 -0.00004 0.00072 0.00068 1.88091 A27 1.95314 -0.00065 0.00005 -0.00277 -0.00272 1.95043 A28 1.89717 -0.00004 -0.00010 -0.00009 -0.00020 1.89697 A29 1.92537 0.00019 0.00006 0.00076 0.00081 1.92618 A30 1.92557 0.00018 0.00006 0.00070 0.00076 1.92632 A31 3.12380 0.00004 -0.00011 0.00042 0.00030 3.12410 A32 3.15166 -0.00001 0.00006 0.00008 0.00013 3.15180 D1 -1.04184 0.00006 -0.00001 0.00141 0.00140 -1.04044 D2 1.04796 0.00004 -0.00001 0.00107 0.00106 1.04902 D3 3.13817 0.00002 -0.00002 0.00071 0.00069 3.13886 D4 -3.13907 -0.00001 0.00003 0.00021 0.00025 -3.13883 D5 -1.04927 -0.00003 0.00003 -0.00013 -0.00010 -1.04937 D6 1.04094 -0.00005 0.00002 -0.00049 -0.00047 1.04047 D7 1.05065 0.00002 0.00001 0.00077 0.00078 1.05143 D8 3.14045 0.00000 0.00001 0.00043 0.00044 3.14089 D9 -1.05253 -0.00002 0.00000 0.00007 0.00007 -1.05246 D10 1.03692 -0.00004 0.00003 -0.00076 -0.00073 1.03618 D11 3.13706 -0.00003 0.00003 -0.00060 -0.00057 3.13650 D12 -1.05212 -0.00004 0.00004 -0.00066 -0.00062 -1.05275 D13 3.13258 0.00005 -0.00004 0.00072 0.00068 3.13326 D14 -1.05046 0.00006 -0.00003 0.00088 0.00085 -1.04961 D15 1.04354 0.00005 -0.00003 0.00082 0.00079 1.04433 D16 -1.03208 -0.00002 0.00003 -0.00042 -0.00039 -1.03247 D17 1.06806 -0.00002 0.00003 -0.00025 -0.00022 1.06784 D18 -3.12112 -0.00002 0.00004 -0.00031 -0.00028 -3.12140 D19 -3.13508 0.00004 -0.00001 0.00153 0.00152 -3.13356 D20 -1.03514 0.00005 -0.00001 0.00169 0.00169 -1.03346 D21 1.05406 0.00004 -0.00002 0.00158 0.00157 1.05562 D22 1.05268 -0.00005 0.00005 0.00005 0.00010 1.05278 D23 -3.13057 -0.00004 0.00006 0.00021 0.00027 -3.13030 D24 -1.04137 -0.00005 0.00005 0.00010 0.00015 -1.04122 D25 -1.06548 0.00002 -0.00001 0.00122 0.00121 -1.06426 D26 1.03446 0.00003 -0.00001 0.00139 0.00138 1.03584 D27 3.12366 0.00003 -0.00002 0.00127 0.00126 3.12492 D28 1.02154 0.00006 -0.00009 0.00039 0.00030 1.02184 D29 -1.02250 -0.00006 0.00008 -0.00027 -0.00019 -1.02269 D30 3.14112 0.00000 -0.00001 0.00010 0.00010 3.14122 D31 3.10638 0.00008 -0.00011 0.00067 0.00056 3.10694 D32 1.06235 -0.00004 0.00005 0.00001 0.00006 1.06241 D33 -1.05723 0.00002 -0.00003 0.00038 0.00035 -1.05687 D34 -1.06413 0.00004 -0.00006 0.00008 0.00002 -1.06411 D35 -3.10816 -0.00008 0.00010 -0.00058 -0.00048 -3.10864 D36 1.05545 -0.00002 0.00002 -0.00021 -0.00019 1.05526 Item Value Threshold Converged? Maximum Force 0.000646 0.000450 NO RMS Force 0.000144 0.000300 YES Maximum Displacement 0.009316 0.001800 NO RMS Displacement 0.001593 0.001200 NO Predicted change in Energy=-3.652792D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.485879 0.196431 0.022231 2 6 0 -0.024745 0.916382 -1.224833 3 1 0 -0.403142 1.938811 -1.205828 4 1 0 1.064775 0.923336 -1.236146 5 1 0 -0.402719 0.388692 -2.100888 6 6 0 0.037245 0.919453 1.245532 7 1 0 -0.340154 1.942498 1.237867 8 1 0 -0.303604 0.397610 2.139266 9 1 0 1.126060 0.921558 1.202180 10 6 0 0.037424 -1.224481 0.008534 11 1 0 -0.306154 -1.738017 0.906052 12 1 0 -0.337123 -1.729440 -0.882420 13 1 0 1.126244 -1.187181 -0.011695 14 6 0 -2.011646 0.194360 0.026832 15 1 0 -2.347884 -0.303641 -0.886909 16 1 0 -2.346862 1.235017 0.002403 17 6 0 -2.548193 -0.484900 1.202455 18 7 0 -2.952543 -1.028948 2.143321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.512000 0.000000 3 H 2.133275 1.090369 0.000000 4 H 2.125190 1.089601 1.785186 0.000000 5 H 2.133427 1.090318 1.789972 1.785263 0.000000 6 C 1.514228 2.471144 2.691133 2.685993 3.416694 7 H 2.132547 2.686501 2.444509 3.022127 3.683138 8 H 2.134370 3.415267 3.684408 3.679981 4.241321 9 H 2.125191 2.686033 3.028492 2.439096 3.678501 10 C 1.514273 2.471509 3.416897 2.686596 2.691786 11 H 2.134369 3.415508 4.241286 3.681203 3.684277 12 H 2.132956 2.686113 3.683072 3.021202 2.444474 13 H 2.124729 2.687277 3.679239 2.440767 3.030813 14 C 1.525775 2.456778 2.673919 3.404539 2.674621 15 H 2.131588 2.645681 2.985352 3.643307 2.395148 16 H 2.131270 2.645726 2.394410 3.642859 2.986601 17 C 2.471898 3.771354 4.034284 4.580768 4.034636 18 N 3.476350 4.868344 5.150130 5.600987 5.150205 6 7 8 9 10 6 C 0.000000 7 H 1.090463 0.000000 8 H 1.089615 1.789004 0.000000 9 H 1.089680 1.787002 1.787902 0.000000 10 C 2.475200 3.418125 2.699537 2.686150 0.000000 11 H 2.700984 3.695598 2.466115 3.035171 1.089634 12 H 3.418327 4.240136 3.695409 3.676173 1.090444 13 H 2.684110 3.675135 3.030291 2.433161 1.089646 14 C 2.491775 2.704899 2.724169 3.428624 2.492415 15 H 3.425215 3.686569 3.718678 4.234819 2.709143 16 H 2.707197 2.460443 3.072839 3.687670 3.425491 17 C 2.942541 3.281608 2.587395 3.934242 2.942421 18 N 3.679826 4.058807 3.008647 4.617924 3.679056 11 12 13 14 15 11 H 0.000000 12 H 1.788760 0.000000 13 H 1.788139 1.787078 0.000000 14 C 2.723199 2.707725 3.428774 0.000000 15 H 3.072589 2.464971 3.690014 1.093610 0.000000 16 H 3.717526 3.689169 4.234349 1.093587 1.777173 17 C 2.585517 3.283963 3.933045 1.459920 2.106756 18 N 3.006159 4.060323 4.615803 2.619407 3.173952 16 17 18 16 H 0.000000 17 C 2.106839 0.000000 18 N 3.174258 1.159619 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): 4.4752505 1.7562261 1.7394169 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 315.8878145252 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) = -306.393756713 A.U. after 8 cycles Convg = 0.6644D-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 7 0.000411893 0.000019166 -0.000030031 2 6 -0.000076258 -0.000123556 0.000205349 3 1 0.000002885 0.000025266 -0.000002254 4 1 0.000049714 0.000012454 -0.000034640 5 1 -0.000002613 -0.000011535 -0.000023541 6 6 -0.000114193 -0.000063940 -0.000133811 7 1 -0.000006454 0.000027675 -0.000001734 8 1 -0.000004902 -0.000015755 0.000013369 9 1 0.000038451 -0.000006649 -0.000006269 10 6 -0.000115101 0.000144897 -0.000005977 11 1 -0.000011610 -0.000003696 0.000022670 12 1 -0.000003658 -0.000012361 -0.000024996 13 1 0.000037880 0.000006507 0.000012838 14 6 -0.000321861 0.000039685 -0.000058458 15 1 0.000058277 -0.000042961 0.000033488 16 1 0.000061269 -0.000005548 0.000045503 17 6 -0.000007718 -0.000004092 -0.000000848 18 7 0.000003998 0.000014442 -0.000010660 ------------------------------------------------------------------- Cartesian Forces: Max 0.000411893 RMS 0.000089835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000201606 RMS 0.000043006 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= -3.84D-06 DEPred=-3.65D-06 R= 1.05D+00 SS= 1.41D+00 RLast= 7.01D-03 DXNew= 8.4853D-01 2.1025D-02 Trust test= 1.05D+00 RLast= 7.01D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00755 0.00766 0.00766 0.00767 0.04802 Eigenvalues --- 0.04868 0.05158 0.05339 0.05445 0.05873 Eigenvalues --- 0.06125 0.06162 0.06165 0.06215 0.06238 Eigenvalues --- 0.06243 0.06418 0.14485 0.14769 0.14987 Eigenvalues --- 0.15654 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16008 0.16090 0.16291 Eigenvalues --- 0.22138 0.27935 0.33818 0.35497 0.35741 Eigenvalues --- 0.37149 0.37207 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37387 Eigenvalues --- 0.38642 0.42174 1.27811 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-3.00408578D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.05281 -0.04782 -0.00498 Iteration 1 RMS(Cart)= 0.00035259 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85727 -0.00017 -0.00002 -0.00050 -0.00052 2.85675 R2 2.86148 -0.00016 0.00002 -0.00044 -0.00043 2.86105 R3 2.86156 -0.00016 0.00002 -0.00044 -0.00042 2.86114 R4 2.88330 0.00020 0.00017 0.00073 0.00091 2.88420 R5 2.06050 0.00003 -0.00005 0.00005 0.00000 2.06050 R6 2.05905 0.00005 -0.00005 0.00011 0.00006 2.05911 R7 2.06040 0.00003 -0.00005 0.00005 0.00000 2.06040 R8 2.06068 0.00003 -0.00005 0.00005 0.00000 2.06068 R9 2.05907 0.00002 -0.00005 0.00003 -0.00002 2.05905 R10 2.05920 0.00004 -0.00005 0.00009 0.00004 2.05924 R11 2.05911 0.00002 -0.00005 0.00003 -0.00002 2.05909 R12 2.06064 0.00003 -0.00005 0.00006 0.00001 2.06065 R13 2.05913 0.00004 -0.00005 0.00009 0.00004 2.05918 R14 2.06662 -0.00003 -0.00005 -0.00010 -0.00015 2.06648 R15 2.06658 -0.00003 -0.00005 -0.00010 -0.00015 2.06644 R16 2.75885 -0.00001 0.00001 -0.00004 -0.00002 2.75882 R17 2.19136 -0.00001 0.00000 -0.00001 -0.00001 2.19135 A1 1.91091 0.00000 0.00002 0.00008 0.00010 1.91101 A2 1.91128 0.00000 0.00002 0.00008 0.00011 1.91139 A3 1.88401 0.00000 -0.00001 -0.00005 -0.00006 1.88394 A4 1.91343 0.00001 0.00002 0.00018 0.00019 1.91362 A5 1.92163 -0.00001 -0.00003 -0.00014 -0.00017 1.92147 A6 1.92232 -0.00001 -0.00002 -0.00015 -0.00017 1.92215 A7 1.90315 0.00000 0.00004 -0.00002 0.00001 1.90317 A8 1.89290 0.00006 -0.00003 0.00038 0.00035 1.89325 A9 1.90342 0.00000 0.00003 -0.00001 0.00003 1.90344 A10 1.91900 -0.00002 -0.00002 -0.00014 -0.00015 1.91884 A11 1.92572 0.00000 0.00000 -0.00007 -0.00007 1.92565 A12 1.91919 -0.00002 -0.00002 -0.00014 -0.00016 1.91903 A13 1.89940 0.00001 0.00001 0.00007 0.00008 1.89948 A14 1.90275 -0.00001 0.00003 -0.00002 0.00001 1.90276 A15 1.89018 -0.00001 0.00001 -0.00011 -0.00010 1.89008 A16 1.92497 0.00000 -0.00001 0.00007 0.00006 1.92503 A17 1.92168 0.00000 -0.00002 0.00001 0.00000 1.92167 A18 1.92423 0.00000 -0.00002 -0.00003 -0.00005 1.92419 A19 1.90267 -0.00001 0.00003 -0.00003 0.00000 1.90267 A20 1.89992 0.00001 0.00001 0.00006 0.00007 1.89999 A21 1.88953 -0.00001 0.00001 -0.00010 -0.00009 1.88944 A22 1.92458 0.00001 -0.00001 0.00008 0.00007 1.92464 A23 1.92463 0.00000 -0.00002 -0.00003 -0.00005 1.92459 A24 1.92187 0.00000 -0.00002 0.00002 0.00000 1.92187 A25 1.88132 -0.00006 0.00002 -0.00035 -0.00033 1.88099 A26 1.88091 -0.00006 0.00002 -0.00036 -0.00034 1.88057 A27 1.95043 0.00000 -0.00012 -0.00011 -0.00023 1.95019 A28 1.89697 0.00008 -0.00005 0.00072 0.00068 1.89765 A29 1.92618 0.00002 0.00006 0.00003 0.00009 1.92628 A30 1.92632 0.00002 0.00006 0.00007 0.00013 1.92646 A31 3.12410 -0.00001 -0.00002 -0.00029 -0.00032 3.12379 A32 3.15180 0.00000 0.00003 0.00000 0.00003 3.15182 D1 -1.04044 0.00001 0.00007 0.00043 0.00050 -1.03994 D2 1.04902 0.00001 0.00005 0.00048 0.00053 1.04955 D3 3.13886 0.00002 0.00003 0.00053 0.00056 3.13942 D4 -3.13883 -0.00001 0.00002 0.00012 0.00014 -3.13869 D5 -1.04937 -0.00001 0.00000 0.00017 0.00017 -1.04920 D6 1.04047 0.00000 -0.00002 0.00022 0.00020 1.04067 D7 1.05143 0.00000 0.00005 0.00028 0.00032 1.05175 D8 3.14089 0.00000 0.00003 0.00033 0.00035 3.14124 D9 -1.05246 0.00001 0.00000 0.00038 0.00038 -1.05207 D10 1.03618 0.00000 -0.00003 0.00000 -0.00003 1.03615 D11 3.13650 0.00000 -0.00002 0.00011 0.00009 3.13659 D12 -1.05275 0.00000 -0.00002 0.00000 -0.00002 -1.05276 D13 3.13326 0.00001 0.00002 0.00026 0.00028 3.13354 D14 -1.04961 0.00001 0.00003 0.00037 0.00040 -1.04921 D15 1.04433 0.00001 0.00003 0.00026 0.00029 1.04462 D16 -1.03247 0.00000 -0.00001 0.00010 0.00009 -1.03238 D17 1.06784 0.00000 0.00000 0.00021 0.00021 1.06805 D18 -3.12140 0.00000 0.00000 0.00010 0.00010 -3.12130 D19 -3.13356 0.00000 0.00008 0.00054 0.00061 -3.13295 D20 -1.03346 0.00001 0.00009 0.00065 0.00074 -1.03272 D21 1.05562 0.00001 0.00008 0.00065 0.00073 1.05635 D22 1.05278 -0.00001 0.00002 0.00028 0.00031 1.05309 D23 -3.13030 0.00000 0.00003 0.00040 0.00043 -3.12987 D24 -1.04122 0.00000 0.00002 0.00040 0.00042 -1.04080 D25 -1.06426 0.00000 0.00006 0.00044 0.00050 -1.06376 D26 1.03584 0.00001 0.00007 0.00055 0.00062 1.03646 D27 3.12492 0.00001 0.00006 0.00055 0.00061 3.12553 D28 1.02184 0.00002 -0.00001 0.00041 0.00039 1.02223 D29 -1.02269 -0.00001 0.00002 -0.00007 -0.00006 -1.02274 D30 3.14122 0.00000 0.00000 0.00014 0.00015 3.14136 D31 3.10694 0.00002 -0.00001 0.00039 0.00038 3.10731 D32 1.06241 -0.00002 0.00002 -0.00009 -0.00007 1.06234 D33 -1.05687 0.00000 0.00001 0.00012 0.00013 -1.05674 D34 -1.06411 0.00002 -0.00002 0.00042 0.00040 -1.06371 D35 -3.10864 -0.00001 0.00001 -0.00006 -0.00005 -3.10869 D36 1.05526 0.00000 0.00000 0.00016 0.00015 1.05542 Item Value Threshold Converged? Maximum Force 0.000202 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.001185 0.001800 YES RMS Displacement 0.000353 0.001200 YES Predicted change in Energy=-3.206300D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.512 -DE/DX = -0.0002 ! ! R2 R(1,6) 1.5142 -DE/DX = -0.0002 ! ! R3 R(1,10) 1.5143 -DE/DX = -0.0002 ! ! R4 R(1,14) 1.5258 -DE/DX = 0.0002 ! ! R5 R(2,3) 1.0904 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0896 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0903 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0905 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0896 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0897 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0896 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0904 -DE/DX = 0.0 ! ! R13 R(10,13) 1.0896 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0936 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0936 -DE/DX = 0.0 ! ! R16 R(14,17) 1.4599 -DE/DX = 0.0 ! ! R17 R(17,18) 1.1596 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.4869 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.5084 -DE/DX = 0.0 ! ! A3 A(2,1,14) 107.9457 -DE/DX = 0.0 ! ! A4 A(6,1,10) 109.6313 -DE/DX = 0.0 ! ! A5 A(6,1,14) 110.1014 -DE/DX = 0.0 ! ! A6 A(10,1,14) 110.141 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.0427 -DE/DX = 0.0 ! ! A8 A(1,2,4) 108.4552 -DE/DX = 0.0001 ! ! A9 A(1,2,5) 109.0577 -DE/DX = 0.0 ! ! A10 A(3,2,4) 109.9504 -DE/DX = 0.0 ! ! A11 A(3,2,5) 110.3358 -DE/DX = 0.0 ! ! A12 A(4,2,5) 109.9613 -DE/DX = 0.0 ! ! A13 A(1,6,7) 108.8276 -DE/DX = 0.0 ! ! A14 A(1,6,8) 109.0196 -DE/DX = 0.0 ! ! A15 A(1,6,9) 108.2992 -DE/DX = 0.0 ! ! A16 A(7,6,8) 110.2928 -DE/DX = 0.0 ! ! A17 A(7,6,9) 110.1039 -DE/DX = 0.0 ! ! A18 A(8,6,9) 110.2505 -DE/DX = 0.0 ! ! A19 A(1,10,11) 109.0151 -DE/DX = 0.0 ! ! A20 A(1,10,12) 108.8575 -DE/DX = 0.0 ! ! A21 A(1,10,13) 108.2622 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.2703 -DE/DX = 0.0 ! ! A23 A(11,10,13) 110.2734 -DE/DX = 0.0 ! ! A24 A(12,10,13) 110.1149 -DE/DX = 0.0 ! ! A25 A(1,14,15) 107.7915 -DE/DX = -0.0001 ! ! A26 A(1,14,16) 107.7683 -DE/DX = -0.0001 ! ! A27 A(1,14,17) 111.7511 -DE/DX = 0.0 ! ! A28 A(15,14,16) 108.6886 -DE/DX = 0.0001 ! ! A29 A(15,14,17) 110.3621 -DE/DX = 0.0 ! ! A30 A(16,14,17) 110.3703 -DE/DX = 0.0 ! ! A31 L(14,17,18,8,-1) 178.998 -DE/DX = 0.0 ! ! A32 L(14,17,18,8,-2) 180.5846 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -59.613 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) 60.1041 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 179.8432 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) -179.8417 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) -60.1245 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) 59.6145 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) 60.2425 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 179.9597 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) -60.3013 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 59.3688 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) 179.708 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) -60.3179 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) 179.5224 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) -60.1384 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) 59.8357 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) -59.1562 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 61.183 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -178.8429 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -179.5398 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -59.2127 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 60.4828 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 60.3197 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) -179.3532 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -59.6577 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -60.9778 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 59.3493 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 179.0448 -DE/DX = 0.0 ! ! D28 D(2,1,14,15) 58.5471 -DE/DX = 0.0 ! ! D29 D(2,1,14,16) -58.5956 -DE/DX = 0.0 ! ! D30 D(2,1,14,17) 179.9784 -DE/DX = 0.0 ! ! D31 D(6,1,14,15) 178.0144 -DE/DX = 0.0 ! ! D32 D(6,1,14,16) 60.8716 -DE/DX = 0.0 ! ! D33 D(6,1,14,17) -60.5544 -DE/DX = 0.0 ! ! D34 D(10,1,14,15) -60.9691 -DE/DX = 0.0 ! ! D35 D(10,1,14,16) -178.1119 -DE/DX = 0.0 ! ! D36 D(10,1,14,17) 60.4622 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.485879 0.196431 0.022231 2 6 0 -0.024745 0.916382 -1.224833 3 1 0 -0.403142 1.938811 -1.205828 4 1 0 1.064775 0.923336 -1.236146 5 1 0 -0.402719 0.388692 -2.100888 6 6 0 0.037245 0.919453 1.245532 7 1 0 -0.340154 1.942498 1.237867 8 1 0 -0.303604 0.397610 2.139266 9 1 0 1.126060 0.921558 1.202180 10 6 0 0.037424 -1.224481 0.008534 11 1 0 -0.306154 -1.738017 0.906052 12 1 0 -0.337123 -1.729440 -0.882420 13 1 0 1.126244 -1.187181 -0.011695 14 6 0 -2.011646 0.194360 0.026832 15 1 0 -2.347884 -0.303641 -0.886909 16 1 0 -2.346862 1.235017 0.002403 17 6 0 -2.548193 -0.484900 1.202455 18 7 0 -2.952543 -1.028948 2.143321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.512000 0.000000 3 H 2.133275 1.090369 0.000000 4 H 2.125190 1.089601 1.785186 0.000000 5 H 2.133427 1.090318 1.789972 1.785263 0.000000 6 C 1.514228 2.471144 2.691133 2.685993 3.416694 7 H 2.132547 2.686501 2.444509 3.022127 3.683138 8 H 2.134370 3.415267 3.684408 3.679981 4.241321 9 H 2.125191 2.686033 3.028492 2.439096 3.678501 10 C 1.514273 2.471509 3.416897 2.686596 2.691786 11 H 2.134369 3.415508 4.241286 3.681203 3.684277 12 H 2.132956 2.686113 3.683072 3.021202 2.444474 13 H 2.124729 2.687277 3.679239 2.440767 3.030813 14 C 1.525775 2.456778 2.673919 3.404539 2.674621 15 H 2.131588 2.645681 2.985352 3.643307 2.395148 16 H 2.131270 2.645726 2.394410 3.642859 2.986601 17 C 2.471898 3.771354 4.034284 4.580768 4.034636 18 N 3.476350 4.868344 5.150130 5.600987 5.150205 6 7 8 9 10 6 C 0.000000 7 H 1.090463 0.000000 8 H 1.089615 1.789004 0.000000 9 H 1.089680 1.787002 1.787902 0.000000 10 C 2.475200 3.418125 2.699537 2.686150 0.000000 11 H 2.700984 3.695598 2.466115 3.035171 1.089634 12 H 3.418327 4.240136 3.695409 3.676173 1.090444 13 H 2.684110 3.675135 3.030291 2.433161 1.089646 14 C 2.491775 2.704899 2.724169 3.428624 2.492415 15 H 3.425215 3.686569 3.718678 4.234819 2.709143 16 H 2.707197 2.460443 3.072839 3.687670 3.425491 17 C 2.942541 3.281608 2.587395 3.934242 2.942421 18 N 3.679826 4.058807 3.008647 4.617924 3.679056 11 12 13 14 15 11 H 0.000000 12 H 1.788760 0.000000 13 H 1.788139 1.787078 0.000000 14 C 2.723199 2.707725 3.428774 0.000000 15 H 3.072589 2.464971 3.690014 1.093610 0.000000 16 H 3.717526 3.689169 4.234349 1.093587 1.777173 17 C 2.585517 3.283963 3.933045 1.459920 2.106756 18 N 3.006159 4.060323 4.615803 2.619407 3.173952 16 17 18 16 H 0.000000 17 C 2.106839 0.000000 18 N 3.174258 1.159619 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): 4.4752505 1.7562261 1.7394169 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.66833 -14.51511 -10.47135 -10.42989 -10.42459 Alpha occ. eigenvalues -- -10.42458 -10.40304 -1.21463 -1.07871 -0.97237 Alpha occ. eigenvalues -- -0.94003 -0.93734 -0.83537 -0.74402 -0.72364 Alpha occ. eigenvalues -- -0.71780 -0.66911 -0.65214 -0.61724 -0.60854 Alpha occ. eigenvalues -- -0.60046 -0.59338 -0.59178 -0.59113 -0.52551 Alpha occ. eigenvalues -- -0.50889 -0.50043 Alpha virt. eigenvalues -- -0.18175 -0.14117 -0.12378 -0.08307 -0.07819 Alpha virt. eigenvalues -- -0.07117 -0.06119 -0.04146 -0.03698 -0.03560 Alpha virt. eigenvalues -- -0.02094 -0.02032 -0.01666 0.00400 0.01318 Alpha virt. eigenvalues -- 0.02381 0.03358 0.03898 0.17190 0.27894 Alpha virt. eigenvalues -- 0.27949 0.28837 0.29385 0.34985 0.36064 Alpha virt. eigenvalues -- 0.39367 0.41888 0.44266 0.47135 0.49050 Alpha virt. eigenvalues -- 0.52002 0.52636 0.54748 0.57866 0.58823 Alpha virt. eigenvalues -- 0.60947 0.61914 0.63643 0.64201 0.66901 Alpha virt. eigenvalues -- 0.68204 0.68242 0.69540 0.71480 0.72658 Alpha virt. eigenvalues -- 0.73283 0.74513 0.77622 0.77822 0.80146 Alpha virt. eigenvalues -- 0.81857 0.82385 0.99771 1.02749 1.09794 Alpha virt. eigenvalues -- 1.24646 1.25276 1.26117 1.26316 1.29053 Alpha virt. eigenvalues -- 1.30677 1.34488 1.37098 1.45172 1.52352 Alpha virt. eigenvalues -- 1.55044 1.60018 1.60918 1.61357 1.63369 Alpha virt. eigenvalues -- 1.65736 1.66692 1.68692 1.68952 1.76404 Alpha virt. eigenvalues -- 1.77188 1.81548 1.81995 1.82649 1.83824 Alpha virt. eigenvalues -- 1.86017 1.86807 1.89069 1.89088 1.90510 Alpha virt. eigenvalues -- 1.90884 1.92016 1.94659 1.97176 2.07532 Alpha virt. eigenvalues -- 2.10282 2.11242 2.16832 2.20412 2.21352 Alpha virt. eigenvalues -- 2.31465 2.38784 2.40792 2.43285 2.43647 Alpha virt. eigenvalues -- 2.45514 2.46545 2.47905 2.49420 2.53362 Alpha virt. eigenvalues -- 2.61620 2.65556 2.67045 2.67450 2.71134 Alpha virt. eigenvalues -- 2.71232 2.73170 2.76838 2.80014 2.94406 Alpha virt. eigenvalues -- 2.99818 3.03144 3.03364 3.15006 3.19424 Alpha virt. eigenvalues -- 3.20226 3.21980 3.22352 3.23274 3.29893 Alpha virt. eigenvalues -- 3.31084 3.90473 3.97313 4.09729 4.30675 Alpha virt. eigenvalues -- 4.32272 4.33550 4.54454 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.853385 0.234919 -0.028739 -0.028027 -0.028726 0.229775 2 C 0.234919 4.926212 0.389351 0.391932 0.389365 -0.043483 3 H -0.028739 0.389351 0.495994 -0.022248 -0.023097 -0.002920 4 H -0.028027 0.391932 -0.022248 0.488245 -0.022232 -0.003015 5 H -0.028726 0.389365 -0.023097 -0.022232 0.495903 0.003734 6 C 0.229775 -0.043483 -0.002920 -0.003015 0.003734 4.953129 7 H -0.029756 -0.002722 0.003101 -0.000377 0.000010 0.388582 8 H -0.027981 0.003513 0.000025 -0.000007 -0.000173 0.387911 9 H -0.028118 -0.002943 -0.000406 0.002970 0.000033 0.389957 10 C 0.229772 -0.043421 0.003733 -0.003001 -0.002927 -0.044203 11 H -0.027979 0.003510 -0.000173 -0.000007 0.000025 -0.002691 12 H -0.029723 -0.002722 0.000011 -0.000378 0.003103 0.003658 13 H -0.028156 -0.002935 0.000032 0.002960 -0.000404 -0.003271 14 C 0.221284 -0.045911 -0.003100 0.003614 -0.003094 -0.042338 15 H -0.031044 -0.002256 -0.000473 -0.000017 0.003460 0.003584 16 H -0.031058 -0.002261 0.003464 -0.000017 -0.000472 -0.002945 17 C -0.037586 0.004188 0.000127 -0.000216 0.000125 -0.005701 18 N -0.001096 -0.000043 0.000001 0.000000 0.000001 -0.001567 7 8 9 10 11 12 1 N -0.029756 -0.027981 -0.028118 0.229772 -0.027979 -0.029723 2 C -0.002722 0.003513 -0.002943 -0.043421 0.003510 -0.002722 3 H 0.003101 0.000025 -0.000406 0.003733 -0.000173 0.000011 4 H -0.000377 -0.000007 0.002970 -0.003001 -0.000007 -0.000378 5 H 0.000010 -0.000173 0.000033 -0.002927 0.000025 0.003103 6 C 0.388582 0.387911 0.389957 -0.044203 -0.002691 0.003658 7 H 0.497782 -0.021638 -0.022772 0.003661 0.000029 -0.000188 8 H -0.021638 0.469190 -0.020536 -0.002678 0.002666 0.000030 9 H -0.022772 -0.020536 0.490725 -0.003281 -0.000360 0.000029 10 C 0.003661 -0.002678 -0.003281 4.953131 0.387874 0.388579 11 H 0.000029 0.002666 -0.000360 0.387874 0.469139 -0.021653 12 H -0.000188 0.000030 0.000029 0.388579 -0.021653 0.497673 13 H 0.000031 -0.000367 0.003265 0.389964 -0.020507 -0.022771 14 C -0.001300 -0.006107 0.003874 -0.042298 -0.006116 -0.001291 15 H 0.000016 0.000101 -0.000144 -0.002916 -0.000256 0.003110 16 H 0.003134 -0.000256 -0.000046 0.003579 0.000103 0.000015 17 C -0.001214 0.009638 0.000177 -0.005721 0.009683 -0.001200 18 N -0.000020 0.002210 0.000025 -0.001581 0.002227 -0.000019 13 14 15 16 17 18 1 N -0.028156 0.221284 -0.031044 -0.031058 -0.037586 -0.001096 2 C -0.002935 -0.045911 -0.002256 -0.002261 0.004188 -0.000043 3 H 0.000032 -0.003100 -0.000473 0.003464 0.000127 0.000001 4 H 0.002960 0.003614 -0.000017 -0.000017 -0.000216 0.000000 5 H -0.000404 -0.003094 0.003460 -0.000472 0.000125 0.000001 6 C -0.003271 -0.042338 0.003584 -0.002945 -0.005701 -0.001567 7 H 0.000031 -0.001300 0.000016 0.003134 -0.001214 -0.000020 8 H -0.000367 -0.006107 0.000101 -0.000256 0.009638 0.002210 9 H 0.003265 0.003874 -0.000144 -0.000046 0.000177 0.000025 10 C 0.389964 -0.042298 -0.002916 0.003579 -0.005721 -0.001581 11 H -0.020507 -0.006116 -0.000256 0.000103 0.009683 0.002227 12 H -0.022771 -0.001291 0.003110 0.000015 -0.001200 -0.000019 13 H 0.490747 0.003875 -0.000047 -0.000145 0.000176 0.000025 14 C 0.003875 5.056405 0.386255 0.386234 0.258782 -0.080199 15 H -0.000047 0.386255 0.471740 -0.020972 -0.029256 -0.000377 16 H -0.000145 0.386234 -0.020972 0.471821 -0.029235 -0.000372 17 C 0.000176 0.258782 -0.029256 -0.029235 4.680683 0.792451 18 N 0.000025 -0.080199 -0.000377 -0.000372 0.792451 6.682789 Mulliken atomic charges: 1 1 N -0.411144 2 C -0.194294 3 H 0.185317 4 H 0.189820 5 H 0.185365 6 C -0.208195 7 H 0.183639 8 H 0.204458 9 H 0.187552 10 C -0.208266 11 H 0.204488 12 H 0.183738 13 H 0.187528 14 C -0.088569 15 H 0.219492 16 H 0.219428 17 C 0.354098 18 N -0.394454 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.411144 2 C 0.366207 6 C 0.367454 10 C 0.367487 14 C 0.350351 17 C 0.354098 18 N -0.394454 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 1030.5426 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2345 Y= 2.1826 Z= -2.0353 Tot= 3.2296 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.0893 YY= -35.7445 ZZ= -40.1073 XY= -4.1324 XZ= 6.7038 YZ= 2.7457 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1090 YY= 2.2359 ZZ= -2.1269 XY= -4.1324 XZ= 6.7038 YZ= 2.7457 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 131.0565 YYY= 8.9174 ZZZ= -65.4925 XYY= 43.2829 XXY= 13.8018 XXZ= -37.6873 XZZ= 56.2577 YZZ= 10.4069 YYZ= -20.5938 XYZ= -8.3933 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -711.4529 YYYY= -228.4267 ZZZZ= -402.2748 XXXY= -91.2141 XXXZ= 205.4378 YYYX= -68.6164 YYYZ= 48.1875 ZZZX= 186.8512 ZZZY= 60.8873 XXYY= -163.4985 XXZZ= -226.4415 YYZZ= -106.8823 XXYZ= 40.2404 YYXZ= 58.4852 ZZXY= -35.7831 N-N= 3.158878145252D+02 E-N=-1.330034850365D+03 KE= 3.033938278186D+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) geom=connectivity nosymm\\N(CH3)3( CH2CN) Optimisation\\1,1\N,-0.4858791024,0.1964307981,0.0222305127\C,- 0.0247446953,0.9163824861,-1.2248330926\H,-0.4031416214,1.9388109786,- 1.2058278845\H,1.0647753518,0.9233363962,-1.2361456895\H,-0.4027192876 ,0.3886922709,-2.1008875167\C,0.0372446526,0.9194529613,1.2455317116\H ,-0.3401537914,1.9424976972,1.237866572\H,-0.3036044917,0.3976095755,2 .1392661279\H,1.1260602859,0.921557572,1.2021798257\C,0.0374241805,-1. 2244808147,0.0085339074\H,-0.3061537529,-1.7380169894,0.9060516757\H,- 0.3371225644,-1.7294401743,-0.8824195324\H,1.1262437845,-1.1871812932, -0.0116952544\C,-2.0116459502,0.1943599464,0.0268316403\H,-2.347883646 7,-0.3036414094,-0.8869087761\H,-2.3468624114,1.2350167689,0.002402864 4\C,-2.5481926102,-0.4848998085,1.202454966\N,-2.9525431496,-1.0289475 317,2.1433208024\\Version=EM64L-G09RevC.01\HF=-306.3937567\RMSD=6.644e -09\RMSF=8.984e-05\Dipole=1.3902746,0.8969598,-1.5523122\Quadrupole=-0 .0810201,1.6623284,-1.5813083,-3.0723613,4.9841354,2.0413835\PG=C01 [X (C5H11N2)]\\@ THE BEST WAY TO CONVINCE A FOOL THAT HE IS WRONG IS TO LET HIM HAVE HIS OWN WAY. JOSH BILLINGS Job cpu time: 0 days 0 hours 12 minutes 43.1 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 19 06:26:07 2012.