Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/69647/Gau-20197.inp -scrdir=/home/scan-user-1/run/69647/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 20199. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 21-Jan-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3658475.cx1b/rwf ---------------------------------------------------------------------- # opt=tight freq b3lyp/6-31g(d,p) nosymm geom=connectivity integral=gr id=ultrafine ---------------------------------------------------------------------- 1/7=10,14=-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=-5,75=-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; 1/7=10,14=-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=-5,75=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/7=10,14=-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; --- CN1 --- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C 3.40735 -2.88395 1.26768 H 4.49773 -2.88481 1.25321 H 3.03052 -1.8616 1.28384 H 3.04398 -3.43347 2.13577 C 1.38702 -3.59826 0.03005 H 1.01815 -2.5731 0.04821 H 1.03643 -4.11089 -0.86629 H 1.05798 -4.13335 0.92054 C 3.42504 -4.99451 -0.0166 H 3.05521 -5.48755 -0.91611 H 4.51514 -4.97056 -0.01857 H 3.06612 -5.51896 0.86865 N 2.90067 -3.57727 0.02089 C 3.40724 -2.85465 -1.22459 H 4.50008 -2.89244 -1.21139 H 3.04737 -3.40444 -2.09872 C 2.94692 -1.47 -1.27032 N 2.57014 -0.37342 -1.28655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 estimate D2E/DX2 ! ! R2 R(1,3) 1.0897 estimate D2E/DX2 ! ! R3 R(1,4) 1.0898 estimate D2E/DX2 ! ! R4 R(1,13) 1.5139 estimate D2E/DX2 ! ! R5 R(5,6) 1.0897 estimate D2E/DX2 ! ! R6 R(5,7) 1.0905 estimate D2E/DX2 ! ! R7 R(5,8) 1.0898 estimate D2E/DX2 ! ! R8 R(5,13) 1.5138 estimate D2E/DX2 ! ! R9 R(9,10) 1.0904 estimate D2E/DX2 ! ! R10 R(9,11) 1.0904 estimate D2E/DX2 ! ! R11 R(9,12) 1.0897 estimate D2E/DX2 ! ! R12 R(9,13) 1.5116 estimate D2E/DX2 ! ! R13 R(13,14) 1.5264 estimate D2E/DX2 ! ! R14 R(14,15) 1.0936 estimate D2E/DX2 ! ! R15 R(14,16) 1.0936 estimate D2E/DX2 ! ! R16 R(14,17) 1.4599 estimate D2E/DX2 ! ! R17 R(17,18) 1.1596 estimate D2E/DX2 ! ! A1 A(2,1,3) 110.2862 estimate D2E/DX2 ! ! A2 A(2,1,4) 110.0959 estimate D2E/DX2 ! ! A3 A(2,1,13) 108.8666 estimate D2E/DX2 ! ! A4 A(3,1,4) 110.2412 estimate D2E/DX2 ! ! A5 A(3,1,13) 109.0341 estimate D2E/DX2 ! ! A6 A(4,1,13) 108.2701 estimate D2E/DX2 ! ! A7 A(6,5,7) 110.3119 estimate D2E/DX2 ! ! A8 A(6,5,8) 110.2508 estimate D2E/DX2 ! ! A9 A(6,5,13) 108.9979 estimate D2E/DX2 ! ! A10 A(7,5,8) 110.1074 estimate D2E/DX2 ! ! A11 A(7,5,13) 108.8453 estimate D2E/DX2 ! ! A12 A(8,5,13) 108.2796 estimate D2E/DX2 ! ! A13 A(10,9,11) 110.3361 estimate D2E/DX2 ! ! A14 A(10,9,12) 109.9268 estimate D2E/DX2 ! ! A15 A(10,9,13) 109.071 estimate D2E/DX2 ! ! A16 A(11,9,12) 109.9576 estimate D2E/DX2 ! ! A17 A(11,9,13) 109.042 estimate D2E/DX2 ! ! A18 A(12,9,13) 108.4701 estimate D2E/DX2 ! ! A19 A(1,13,5) 109.6343 estimate D2E/DX2 ! ! A20 A(1,13,9) 109.4937 estimate D2E/DX2 ! ! A21 A(1,13,14) 110.127 estimate D2E/DX2 ! ! A22 A(5,13,9) 109.5122 estimate D2E/DX2 ! ! A23 A(5,13,14) 110.0796 estimate D2E/DX2 ! ! A24 A(9,13,14) 107.9684 estimate D2E/DX2 ! ! A25 A(13,14,15) 107.7838 estimate D2E/DX2 ! ! A26 A(13,14,16) 107.7584 estimate D2E/DX2 ! ! A27 A(13,14,17) 111.7107 estimate D2E/DX2 ! ! A28 A(15,14,16) 108.7319 estimate D2E/DX2 ! ! A29 A(15,14,17) 110.3809 estimate D2E/DX2 ! ! A30 A(16,14,17) 110.3677 estimate D2E/DX2 ! ! A31 L(14,17,18,3,-1) 178.9973 estimate D2E/DX2 ! ! A32 L(14,17,18,3,-2) 180.5634 estimate D2E/DX2 ! ! D1 D(2,1,13,5) 179.433 estimate D2E/DX2 ! ! D2 D(2,1,13,9) 59.2687 estimate D2E/DX2 ! ! D3 D(2,1,13,14) -59.3036 estimate D2E/DX2 ! ! D4 D(3,1,13,5) -60.2038 estimate D2E/DX2 ! ! D5 D(3,1,13,9) 179.6319 estimate D2E/DX2 ! ! D6 D(3,1,13,14) 61.0596 estimate D2E/DX2 ! ! D7 D(4,1,13,5) 59.7504 estimate D2E/DX2 ! ! D8 D(4,1,13,9) -60.4139 estimate D2E/DX2 ! ! D9 D(4,1,13,14) -178.9861 estimate D2E/DX2 ! ! D10 D(6,5,13,1) 60.3416 estimate D2E/DX2 ! ! D11 D(6,5,13,9) -179.5054 estimate D2E/DX2 ! ! D12 D(6,5,13,14) -60.9504 estimate D2E/DX2 ! ! D13 D(7,5,13,1) -179.2984 estimate D2E/DX2 ! ! D14 D(7,5,13,9) -59.1454 estimate D2E/DX2 ! ! D15 D(7,5,13,14) 59.4096 estimate D2E/DX2 ! ! D16 D(8,5,13,1) -59.6088 estimate D2E/DX2 ! ! D17 D(8,5,13,9) 60.5442 estimate D2E/DX2 ! ! D18 D(8,5,13,14) 179.0993 estimate D2E/DX2 ! ! D19 D(10,9,13,1) 179.9322 estimate D2E/DX2 ! ! D20 D(10,9,13,5) 59.6933 estimate D2E/DX2 ! ! D21 D(10,9,13,14) -60.164 estimate D2E/DX2 ! ! D22 D(11,9,13,1) -59.516 estimate D2E/DX2 ! ! D23 D(11,9,13,5) -179.7549 estimate D2E/DX2 ! ! D24 D(11,9,13,14) 60.3878 estimate D2E/DX2 ! ! D25 D(12,9,13,1) 60.2183 estimate D2E/DX2 ! ! D26 D(12,9,13,5) -60.0206 estimate D2E/DX2 ! ! D27 D(12,9,13,14) -179.8779 estimate D2E/DX2 ! ! D28 D(1,13,14,15) 60.9833 estimate D2E/DX2 ! ! D29 D(1,13,14,16) 178.1676 estimate D2E/DX2 ! ! D30 D(1,13,14,17) -60.4412 estimate D2E/DX2 ! ! D31 D(5,13,14,15) -178.0196 estimate D2E/DX2 ! ! D32 D(5,13,14,16) -60.8353 estimate D2E/DX2 ! ! D33 D(5,13,14,17) 60.556 estimate D2E/DX2 ! ! D34 D(9,13,14,15) -58.5207 estimate D2E/DX2 ! ! D35 D(9,13,14,16) 58.6637 estimate D2E/DX2 ! ! D36 D(9,13,14,17) -179.9451 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 3.407354 -2.883952 1.267684 2 1 0 4.497728 -2.884807 1.253209 3 1 0 3.030524 -1.861601 1.283836 4 1 0 3.043980 -3.433472 2.135765 5 6 0 1.387021 -3.598264 0.030051 6 1 0 1.018153 -2.573101 0.048206 7 1 0 1.036429 -4.110888 -0.866290 8 1 0 1.057985 -4.133351 0.920544 9 6 0 3.425041 -4.994513 -0.016598 10 1 0 3.055210 -5.487553 -0.916107 11 1 0 4.515136 -4.970559 -0.018571 12 1 0 3.066121 -5.518957 0.868654 13 7 0 2.900670 -3.577273 0.020892 14 6 0 3.407239 -2.854650 -1.224594 15 1 0 4.500079 -2.892440 -1.211387 16 1 0 3.047371 -3.404436 -2.098722 17 6 0 2.946916 -1.470003 -1.270316 18 7 0 2.570142 -0.373416 -1.286553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090470 0.000000 3 H 1.089708 1.789015 0.000000 4 H 1.089760 1.786987 1.787944 0.000000 5 C 2.474616 3.417841 2.699829 2.684530 0.000000 6 H 2.700377 3.695488 2.466303 3.033499 1.089657 7 H 3.417675 4.239828 3.695774 3.674437 1.090470 8 H 2.683475 3.674420 3.030468 2.431207 1.089753 9 C 2.470660 2.685875 3.414954 2.686024 2.470873 10 H 3.416385 3.682537 4.241213 3.678763 2.692115 11 H 2.689900 2.442967 3.683199 3.027887 3.416235 12 H 2.686804 3.022603 3.681018 2.440350 2.685460 13 N 1.513907 2.132770 2.134343 2.124595 1.513822 14 C 2.492450 2.707320 2.724019 3.429141 2.491661 15 H 2.709227 2.464609 3.073818 3.690036 3.424980 16 H 3.425373 3.689037 3.717838 4.234588 2.706660 17 C 2.941547 3.282509 2.585349 3.932686 2.941721 18 N 3.678021 4.058702 3.005586 4.615271 3.678704 6 7 8 9 10 6 H 0.000000 7 H 1.789253 0.000000 8 H 1.787999 1.787105 0.000000 9 C 3.414754 2.684816 2.687525 0.000000 10 H 3.684227 2.444006 3.032500 1.090404 0.000000 11 H 4.240419 3.682263 3.678960 1.090360 1.790038 12 H 3.680404 3.018665 2.440329 1.089741 1.785071 13 N 2.133771 2.132424 2.124637 1.511602 2.133312 14 C 2.721584 2.706890 3.428657 2.457353 2.674185 15 H 3.716498 3.687896 4.234737 2.646118 2.984870 16 H 3.068899 2.462083 3.688488 2.646926 2.395416 17 C 2.583690 3.284429 3.932092 3.771284 4.034588 18 N 3.004807 4.061723 4.614651 4.868077 5.150429 11 12 13 14 15 11 H 0.000000 12 H 1.785372 0.000000 13 N 2.132910 2.125138 0.000000 14 C 2.675630 3.405375 1.526444 0.000000 15 H 2.396167 3.644365 2.132045 1.093573 0.000000 16 H 2.988997 3.643744 2.131703 1.093558 1.777601 17 C 4.034857 4.580768 2.471830 1.459875 2.106921 18 N 5.150195 5.600670 3.476113 2.619369 3.174238 16 17 18 16 H 0.000000 17 C 2.106746 0.000000 18 N 3.174027 1.159623 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): 4.4768576 1.7565873 1.7397496 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 315.9110956932 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=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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=85541725. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -306.393761726 A.U. after 13 cycles Convg = 0.5386D-08 -V/T = 2.0099 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.66833 -14.51517 -10.47141 -10.42987 -10.42456 Alpha occ. eigenvalues -- -10.42455 -10.40308 -1.21469 -1.07877 -0.97240 Alpha occ. eigenvalues -- -0.94006 -0.93737 -0.83531 -0.74400 -0.72368 Alpha occ. eigenvalues -- -0.71780 -0.66920 -0.65224 -0.61723 -0.60854 Alpha occ. eigenvalues -- -0.60035 -0.59333 -0.59176 -0.59113 -0.52555 Alpha occ. eigenvalues -- -0.50893 -0.50048 Alpha virt. eigenvalues -- -0.18184 -0.14120 -0.12382 -0.08296 -0.07806 Alpha virt. eigenvalues -- -0.07107 -0.06117 -0.04150 -0.03694 -0.03556 Alpha virt. eigenvalues -- -0.02096 -0.02023 -0.01674 0.00414 0.01288 Alpha virt. eigenvalues -- 0.02380 0.03358 0.03896 0.17188 0.27898 Alpha virt. eigenvalues -- 0.27959 0.28844 0.29389 0.34992 0.36061 Alpha virt. eigenvalues -- 0.39366 0.41893 0.44262 0.47143 0.49040 Alpha virt. eigenvalues -- 0.51998 0.52644 0.54753 0.57851 0.58815 Alpha virt. eigenvalues -- 0.60938 0.61922 0.63652 0.64201 0.66894 Alpha virt. eigenvalues -- 0.68192 0.68246 0.69548 0.71481 0.72656 Alpha virt. eigenvalues -- 0.73279 0.74515 0.77623 0.77826 0.80149 Alpha virt. eigenvalues -- 0.81859 0.82382 0.99766 1.02745 1.09798 Alpha virt. eigenvalues -- 1.24666 1.25276 1.26098 1.26324 1.29062 Alpha virt. eigenvalues -- 1.30690 1.34488 1.37111 1.45173 1.52357 Alpha virt. eigenvalues -- 1.55024 1.60004 1.60938 1.61386 1.63384 Alpha virt. eigenvalues -- 1.65755 1.66715 1.68699 1.68961 1.76402 Alpha virt. eigenvalues -- 1.77185 1.81549 1.82006 1.82646 1.83825 Alpha virt. eigenvalues -- 1.86009 1.86804 1.89064 1.89088 1.90519 Alpha virt. eigenvalues -- 1.90874 1.92017 1.94648 1.97165 2.07530 Alpha virt. eigenvalues -- 2.10268 2.11239 2.16832 2.20418 2.21360 Alpha virt. eigenvalues -- 2.31447 2.38784 2.40795 2.43283 2.43649 Alpha virt. eigenvalues -- 2.45528 2.46545 2.47901 2.49427 2.53346 Alpha virt. eigenvalues -- 2.61611 2.65556 2.67035 2.67442 2.71163 Alpha virt. eigenvalues -- 2.71234 2.73165 2.76825 2.80023 2.94405 Alpha virt. eigenvalues -- 2.99814 3.03126 3.03354 3.14994 3.19414 Alpha virt. eigenvalues -- 3.20221 3.21969 3.22346 3.23269 3.29889 Alpha virt. eigenvalues -- 3.31084 3.90478 3.97323 4.09730 4.30698 Alpha virt. eigenvalues -- 4.32283 4.33553 4.54451 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.953249 0.388590 0.387879 0.389941 -0.044266 -0.002693 2 H 0.388590 0.497704 -0.021635 -0.022776 0.003663 0.000029 3 H 0.387879 -0.021635 0.469175 -0.020531 -0.002678 0.002663 4 H 0.389941 -0.022776 -0.020531 0.490840 -0.003300 -0.000363 5 C -0.044266 0.003663 -0.002678 -0.003300 4.953304 0.387883 6 H -0.002693 0.000029 0.002663 -0.000363 0.387883 0.469190 7 H 0.003666 -0.000188 0.000029 0.000030 0.388594 -0.021625 8 H -0.003285 0.000031 -0.000366 0.003282 0.389959 -0.020518 9 C -0.043523 -0.002735 0.003515 -0.002936 -0.043494 0.003518 10 H 0.003738 0.000011 -0.000174 0.000032 -0.002936 0.000024 11 H -0.002931 0.003112 0.000026 -0.000408 0.003740 -0.000174 12 H -0.003017 -0.000376 -0.000007 0.002964 -0.003002 -0.000006 13 N 0.229808 -0.029729 -0.027981 -0.028159 0.229797 -0.028023 14 C -0.042316 -0.001293 -0.006122 0.003877 -0.042396 -0.006144 15 H -0.002912 0.003109 -0.000254 -0.000047 0.003578 0.000104 16 H 0.003577 0.000015 0.000103 -0.000144 -0.002920 -0.000260 17 C -0.005712 -0.001206 0.009675 0.000177 -0.005754 0.009721 18 N -0.001584 -0.000019 0.002227 0.000025 -0.001590 0.002234 7 8 9 10 11 12 1 C 0.003666 -0.003285 -0.043523 0.003738 -0.002931 -0.003017 2 H -0.000188 0.000031 -0.002735 0.000011 0.003112 -0.000376 3 H 0.000029 -0.000366 0.003515 -0.000174 0.000026 -0.000007 4 H 0.000030 0.003282 -0.002936 0.000032 -0.000408 0.002964 5 C 0.388594 0.389959 -0.043494 -0.002936 0.003740 -0.003002 6 H -0.021625 -0.020518 0.003518 0.000024 -0.000174 -0.000006 7 H 0.497765 -0.022770 -0.002720 0.003106 0.000012 -0.000382 8 H -0.022770 0.490780 -0.002949 -0.000401 0.000031 0.002967 9 C -0.002720 -0.002949 4.926282 0.389346 0.389373 0.391928 10 H 0.003106 -0.000401 0.389346 0.495999 -0.023083 -0.022266 11 H 0.000012 0.000031 0.389373 -0.023083 0.495959 -0.022230 12 H -0.000382 0.002967 0.391928 -0.022266 -0.022230 0.488251 13 N -0.029760 -0.028155 0.234949 -0.028728 -0.028756 -0.028030 14 C -0.001316 0.003880 -0.045874 -0.003089 -0.003109 0.003613 15 H 0.000015 -0.000145 -0.002233 -0.000474 0.003454 -0.000017 16 H 0.003126 -0.000046 -0.002257 0.003458 -0.000467 -0.000018 17 C -0.001199 0.000175 0.004182 0.000129 0.000123 -0.000215 18 N -0.000019 0.000025 -0.000043 0.000001 0.000001 0.000000 13 14 15 16 17 18 1 C 0.229808 -0.042316 -0.002912 0.003577 -0.005712 -0.001584 2 H -0.029729 -0.001293 0.003109 0.000015 -0.001206 -0.000019 3 H -0.027981 -0.006122 -0.000254 0.000103 0.009675 0.002227 4 H -0.028159 0.003877 -0.000047 -0.000144 0.000177 0.000025 5 C 0.229797 -0.042396 0.003578 -0.002920 -0.005754 -0.001590 6 H -0.028023 -0.006144 0.000104 -0.000260 0.009721 0.002234 7 H -0.029760 -0.001316 0.000015 0.003126 -0.001199 -0.000019 8 H -0.028155 0.003880 -0.000145 -0.000046 0.000175 0.000025 9 C 0.234949 -0.045874 -0.002233 -0.002257 0.004182 -0.000043 10 H -0.028728 -0.003089 -0.000474 0.003458 0.000129 0.000001 11 H -0.028756 -0.003109 0.003454 -0.000467 0.000123 0.000001 12 H -0.028030 0.003613 -0.000017 -0.000018 -0.000215 0.000000 13 N 6.853399 0.221215 -0.031007 -0.031029 -0.037545 -0.001095 14 C 0.221215 5.056415 0.386234 0.386241 0.258834 -0.080158 15 H -0.031007 0.386234 0.471625 -0.020933 -0.029248 -0.000375 16 H -0.031029 0.386241 -0.020933 0.471678 -0.029258 -0.000374 17 C -0.037545 0.258834 -0.029248 -0.029258 4.680729 0.792255 18 N -0.001095 -0.080158 -0.000375 -0.000374 0.792255 6.682978 Mulliken atomic charges: 1 1 C -0.208208 2 H 0.183693 3 H 0.204456 4 H 0.187495 5 C -0.208181 6 H 0.204437 7 H 0.183635 8 H 0.187504 9 C -0.194328 10 H 0.185307 11 H 0.185326 12 H 0.189844 13 N -0.411171 14 C -0.088493 15 H 0.219524 16 H 0.219509 17 C 0.354138 18 N -0.394489 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.367436 5 C 0.367396 9 C 0.366150 13 N -0.411171 14 C 0.350540 17 C 0.354138 18 N -0.394489 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 4080.8290 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 14.7311 Y= -19.7605 Z= 0.2809 Tot= 24.6488 Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.5001 YY= 34.3480 ZZ= -34.4650 XY= -58.2752 XZ= -0.3850 YZ= 2.1468 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.0391 YY= 30.8869 ZZ= -37.9261 XY= -58.2752 XZ= -0.3850 YZ= 2.1468 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -159.2887 YYY= 50.1108 ZZZ= 34.6218 XYY= 104.4768 XXY= -74.9042 XXZ= 7.0191 XZZ= -96.2172 YZZ= 94.4017 YYZ= 6.2270 XYZ= 8.0070 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1457.5219 YYYY= -1299.8303 ZZZZ= -270.3006 XXXY= 340.3106 XXXZ= 70.0511 YYYX= 125.9951 YYYZ= -10.9986 ZZZX= 92.4101 ZZZY= -17.8531 XXYY= -75.5406 XXZZ= -347.2241 YYZZ= -400.7330 XXYZ= 21.4345 YYXZ= 10.6667 ZZXY= 273.8599 N-N= 3.159110956932D+02 E-N=-1.330080987880D+03 KE= 3.033942199582D+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 -0.000003589 0.000008739 0.000014519 2 1 -0.000011596 0.000000364 -0.000018384 3 1 0.000015824 -0.000026083 -0.000014068 4 1 0.000014425 0.000019959 -0.000000575 5 6 0.000031485 -0.000024934 0.000033541 6 1 -0.000069908 -0.000023727 -0.000013417 7 1 -0.000031265 0.000027650 0.000010781 8 1 -0.000027390 0.000005856 -0.000020486 9 6 -0.000021529 0.000007896 -0.000019102 10 1 0.000017825 0.000015048 0.000002595 11 1 0.000011995 -0.000058053 -0.000003858 12 1 0.000021639 0.000043333 0.000001518 13 7 0.000030122 -0.000012699 -0.000007798 14 6 0.000007836 -0.000044259 0.000047504 15 1 -0.000030756 0.000018194 0.000010568 16 1 0.000018122 0.000020400 0.000000029 17 6 0.000020539 0.000054442 -0.000027057 18 7 0.000006221 -0.000032125 0.000003691 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069908 RMS 0.000025092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000097319 RMS 0.000028405 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.04558 Eigenvalues --- 0.04745 0.04872 0.04872 0.04902 0.05522 Eigenvalues --- 0.05787 0.05812 0.05817 0.05869 0.05895 Eigenvalues --- 0.05896 0.06262 0.14255 0.14510 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 --- 0.22525 0.29754 0.30961 0.30969 0.31190 Eigenvalues --- 0.34403 0.34405 0.34758 0.34758 0.34766 Eigenvalues --- 0.34771 0.34840 0.34841 0.34843 0.34846 Eigenvalues --- 0.34852 0.36980 1.28041 RFO step: Lambda=-5.02274729D-07 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00083736 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06069 -0.00001 0.00000 -0.00003 -0.00003 2.06066 R2 2.05925 -0.00003 0.00000 -0.00009 -0.00009 2.05916 R3 2.05935 -0.00002 0.00000 -0.00004 -0.00004 2.05930 R4 2.86087 -0.00001 0.00000 -0.00003 -0.00003 2.86084 R5 2.05915 0.00000 0.00000 0.00000 0.00000 2.05916 R6 2.06069 -0.00001 0.00000 -0.00003 -0.00003 2.06066 R7 2.05933 -0.00001 0.00000 -0.00003 -0.00003 2.05930 R8 2.86071 0.00010 0.00000 0.00031 0.00031 2.86102 R9 2.06056 -0.00001 0.00000 -0.00004 -0.00004 2.06052 R10 2.06048 0.00001 0.00000 0.00003 0.00003 2.06051 R11 2.05931 -0.00003 0.00000 -0.00008 -0.00008 2.05924 R12 2.85651 0.00000 0.00000 0.00001 0.00001 2.85652 R13 2.88456 -0.00001 0.00000 -0.00004 -0.00004 2.88452 R14 2.06655 -0.00003 0.00000 -0.00009 -0.00009 2.06646 R15 2.06653 -0.00002 0.00000 -0.00005 -0.00005 2.06648 R16 2.75876 0.00001 0.00000 0.00004 0.00004 2.75880 R17 2.19137 -0.00003 0.00000 -0.00003 -0.00003 2.19134 A1 1.92486 0.00001 0.00000 -0.00009 -0.00009 1.92477 A2 1.92154 0.00000 0.00000 0.00005 0.00005 1.92159 A3 1.90008 -0.00003 0.00000 -0.00022 -0.00022 1.89986 A4 1.92407 0.00000 0.00000 0.00007 0.00007 1.92414 A5 1.90300 -0.00002 0.00000 -0.00012 -0.00012 1.90288 A6 1.88967 0.00004 0.00000 0.00031 0.00031 1.88998 A7 1.92531 -0.00007 0.00000 -0.00047 -0.00047 1.92484 A8 1.92424 -0.00005 0.00000 -0.00022 -0.00022 1.92402 A9 1.90237 0.00010 0.00000 0.00062 0.00062 1.90299 A10 1.92174 -0.00003 0.00000 -0.00023 -0.00023 1.92150 A11 1.89971 0.00003 0.00000 0.00013 0.00013 1.89984 A12 1.88984 0.00003 0.00000 0.00020 0.00020 1.89003 A13 1.92573 -0.00003 0.00000 -0.00016 -0.00016 1.92556 A14 1.91858 0.00003 0.00000 0.00018 0.00018 1.91876 A15 1.90365 -0.00001 0.00000 -0.00004 -0.00004 1.90361 A16 1.91912 -0.00002 0.00000 -0.00020 -0.00020 1.91892 A17 1.90314 0.00009 0.00000 0.00057 0.00057 1.90371 A18 1.89316 -0.00005 0.00000 -0.00035 -0.00035 1.89282 A19 1.91348 0.00002 0.00000 0.00024 0.00024 1.91372 A20 1.91103 0.00002 0.00000 0.00002 0.00002 1.91104 A21 1.92208 -0.00005 0.00000 -0.00041 -0.00041 1.92167 A22 1.91135 -0.00003 0.00000 -0.00016 -0.00016 1.91119 A23 1.92125 0.00004 0.00000 0.00036 0.00036 1.92161 A24 1.88440 0.00001 0.00000 -0.00006 -0.00006 1.88434 A25 1.88118 -0.00002 0.00000 -0.00018 -0.00018 1.88100 A26 1.88074 0.00003 0.00000 0.00027 0.00027 1.88101 A27 1.94972 0.00006 0.00000 0.00025 0.00025 1.94997 A28 1.89773 0.00000 0.00000 -0.00002 -0.00002 1.89770 A29 1.92651 -0.00003 0.00000 -0.00031 -0.00031 1.92620 A30 1.92628 -0.00003 0.00000 0.00000 0.00000 1.92628 A31 3.12409 -0.00001 0.00000 -0.00015 -0.00015 3.12394 A32 3.15143 0.00001 0.00000 0.00020 0.00020 3.15163 D1 3.13170 -0.00001 0.00000 -0.00017 -0.00017 3.13153 D2 1.03443 0.00001 0.00000 -0.00013 -0.00013 1.03430 D3 -1.03504 0.00002 0.00000 0.00018 0.00018 -1.03487 D4 -1.05076 -0.00003 0.00000 -0.00048 -0.00048 -1.05123 D5 3.13517 -0.00001 0.00000 -0.00044 -0.00044 3.13472 D6 1.06569 0.00000 0.00000 -0.00014 -0.00014 1.06555 D7 1.04284 -0.00001 0.00000 -0.00028 -0.00028 1.04256 D8 -1.05442 0.00000 0.00000 -0.00025 -0.00025 -1.05467 D9 -3.12390 0.00001 0.00000 0.00006 0.00006 -3.12384 D10 1.05316 -0.00001 0.00000 -0.00100 -0.00100 1.05216 D11 -3.13296 0.00001 0.00000 -0.00092 -0.00092 -3.13388 D12 -1.06378 0.00001 0.00000 -0.00087 -0.00087 -1.06466 D13 -3.12935 -0.00002 0.00000 -0.00112 -0.00112 -3.13046 D14 -1.03228 0.00000 0.00000 -0.00104 -0.00104 -1.03333 D15 1.03689 0.00001 0.00000 -0.00099 -0.00099 1.03590 D16 -1.04037 -0.00002 0.00000 -0.00121 -0.00121 -1.04158 D17 1.05670 -0.00001 0.00000 -0.00114 -0.00114 1.05556 D18 3.12587 0.00000 0.00000 -0.00109 -0.00109 3.12479 D19 3.14041 0.00001 0.00000 -0.00127 -0.00127 3.13914 D20 1.04184 0.00000 0.00000 -0.00148 -0.00148 1.04037 D21 -1.05006 -0.00003 0.00000 -0.00179 -0.00179 -1.05185 D22 -1.03875 0.00002 0.00000 -0.00115 -0.00115 -1.03990 D23 -3.13732 0.00001 0.00000 -0.00136 -0.00136 -3.13867 D24 1.05397 -0.00002 0.00000 -0.00167 -0.00167 1.05230 D25 1.05101 0.00001 0.00000 -0.00126 -0.00126 1.04975 D26 -1.04756 0.00000 0.00000 -0.00147 -0.00147 -1.04902 D27 -3.13946 -0.00003 0.00000 -0.00178 -0.00178 -3.14124 D28 1.06436 -0.00001 0.00000 -0.00074 -0.00074 1.06362 D29 3.10961 -0.00001 0.00000 -0.00073 -0.00073 3.10888 D30 -1.05490 0.00001 0.00000 -0.00040 -0.00040 -1.05530 D31 -3.10703 0.00001 0.00000 -0.00048 -0.00048 -3.10750 D32 -1.06178 0.00000 0.00000 -0.00046 -0.00046 -1.06224 D33 1.05690 0.00002 0.00000 -0.00013 -0.00013 1.05677 D34 -1.02138 -0.00001 0.00000 -0.00049 -0.00049 -1.02187 D35 1.02387 -0.00001 0.00000 -0.00048 -0.00048 1.02340 D36 -3.14063 0.00001 0.00000 -0.00015 -0.00015 -3.14078 Item Value Threshold Converged? Maximum Force 0.000097 0.000015 NO RMS Force 0.000028 0.000010 NO Maximum Displacement 0.002678 0.000060 NO RMS Displacement 0.000837 0.000040 NO Predicted change in Energy=-2.511352D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.407418 -2.883860 1.267580 2 1 0 4.497770 -2.884914 1.252766 3 1 0 3.030877 -1.861446 1.283404 4 1 0 3.044169 -3.432974 2.135941 5 6 0 1.386733 -3.598516 0.030062 6 1 0 1.017055 -2.573661 0.049203 7 1 0 1.036099 -4.110201 -0.866778 8 1 0 1.057591 -4.134665 0.919856 9 6 0 3.424948 -4.994485 -0.016615 10 1 0 3.053896 -5.487929 -0.915372 11 1 0 4.515068 -4.971097 -0.019988 12 1 0 3.067102 -5.518201 0.869453 13 7 0 2.900544 -3.577253 0.020923 14 6 0 3.407517 -2.854528 -1.224311 15 1 0 4.500310 -2.891996 -1.210324 16 1 0 3.048473 -3.404297 -2.098757 17 6 0 2.947240 -1.469860 -1.270466 18 7 0 2.570288 -0.373351 -1.286875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090453 0.000000 3 H 1.089662 1.788910 0.000000 4 H 1.089737 1.786987 1.787931 0.000000 5 C 2.474946 3.418010 2.700276 2.685000 0.000000 6 H 2.700833 3.696055 2.466978 3.033494 1.089659 7 H 3.417975 4.239925 3.695852 3.675228 1.090452 8 H 2.684607 3.675261 3.032087 2.432638 1.089735 9 C 2.470668 2.685622 3.414861 2.686411 2.470876 10 H 3.416347 3.682564 4.241052 3.678782 2.691311 11 H 2.690962 2.443841 3.683962 3.029421 3.416572 12 H 2.685903 3.021249 3.680289 2.439813 2.685779 13 N 1.513891 2.132581 2.134206 2.124792 1.513989 14 C 2.492063 2.706563 2.723362 3.428981 2.492094 15 H 2.708225 2.463101 3.072449 3.689240 3.425214 16 H 3.425189 3.688215 3.717487 4.234797 2.707576 17 C 2.941570 3.282259 2.585070 3.932788 2.942403 18 N 3.678136 4.058684 3.005479 4.615358 3.679241 6 7 8 9 10 6 H 0.000000 7 H 1.788949 0.000000 8 H 1.787851 1.786930 0.000000 9 C 3.415065 2.685393 2.687126 0.000000 10 H 3.684031 2.443768 3.030613 1.090381 0.000000 11 H 4.241295 3.682584 3.679276 1.090376 1.789931 12 H 3.680464 3.020254 2.440256 1.089701 1.785130 13 N 2.134368 2.132652 2.124915 1.511607 2.133272 14 C 2.723055 2.707059 3.429045 2.457285 2.674937 15 H 3.717635 3.688198 4.234880 2.646092 2.986298 16 H 3.070887 2.462869 3.689047 2.646837 2.396237 17 C 2.585637 3.284331 3.933124 3.771383 4.035139 18 N 3.006494 4.061314 4.615777 4.868151 5.150806 11 12 13 14 15 11 H 0.000000 12 H 1.785227 0.000000 13 N 2.133345 2.124859 0.000000 14 C 2.675243 3.405126 1.526421 0.000000 15 H 2.395783 3.643694 2.131853 1.093525 0.000000 16 H 2.987816 3.644064 2.131863 1.093533 1.777525 17 C 4.034903 4.580686 2.472038 1.459894 2.106683 18 N 5.150383 5.600541 3.476262 2.619372 3.174023 16 17 18 16 H 0.000000 17 C 2.106742 0.000000 18 N 3.174028 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): 4.4763726 1.7563729 1.7396473 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 315.9013238618 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=85541725. SCF Done: E(RB3LYP) = -306.393761946 A.U. after 7 cycles Convg = 0.7310D-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 -0.000004119 0.000007926 0.000001340 2 1 0.000001456 -0.000002762 0.000001152 3 1 0.000000567 0.000002047 0.000000662 4 1 -0.000002115 0.000002475 -0.000001475 5 6 0.000027759 -0.000017975 0.000004602 6 1 0.000012009 0.000009808 -0.000006445 7 1 0.000002874 0.000002468 -0.000009421 8 1 0.000010118 -0.000002251 0.000006177 9 6 -0.000043617 -0.000012833 -0.000001758 10 1 0.000005969 0.000003696 -0.000003308 11 1 0.000001299 0.000004837 0.000001000 12 1 0.000007108 -0.000001896 0.000004263 13 7 -0.000000766 0.000011944 -0.000019056 14 6 -0.000002097 -0.000004374 0.000018815 15 1 0.000002133 -0.000001269 0.000001873 16 1 -0.000001442 0.000001096 0.000000007 17 6 -0.000021070 -0.000004450 0.000003419 18 7 0.000003936 0.000001512 -0.000001846 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043617 RMS 0.000009980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000052687 RMS 0.000008682 Search for a local minimum. Step number 2 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -2.20D-07 DEPred=-2.51D-07 R= 8.76D-01 Trust test= 8.76D-01 RLast= 5.91D-03 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00202 0.00230 0.00230 0.00247 0.04577 Eigenvalues --- 0.04759 0.04871 0.04875 0.05095 0.05620 Eigenvalues --- 0.05723 0.05797 0.05834 0.05875 0.05894 Eigenvalues --- 0.06019 0.06259 0.13455 0.14468 0.15815 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.17222 Eigenvalues --- 0.22833 0.29674 0.30961 0.31188 0.33374 Eigenvalues --- 0.34403 0.34466 0.34739 0.34760 0.34769 Eigenvalues --- 0.34784 0.34822 0.34841 0.34845 0.34846 Eigenvalues --- 0.35223 0.36967 1.28022 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.47603136D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.88991 0.11009 Iteration 1 RMS(Cart)= 0.00071721 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06066 0.00000 0.00000 0.00000 0.00000 2.06066 R2 2.05916 0.00000 0.00001 -0.00002 -0.00001 2.05916 R3 2.05930 0.00000 0.00000 -0.00001 -0.00001 2.05929 R4 2.86084 0.00000 0.00000 0.00001 0.00001 2.86085 R5 2.05916 0.00001 0.00000 0.00001 0.00001 2.05917 R6 2.06066 0.00001 0.00000 0.00001 0.00001 2.06067 R7 2.05930 0.00000 0.00000 0.00000 0.00000 2.05931 R8 2.86102 -0.00005 -0.00003 -0.00008 -0.00011 2.86091 R9 2.06052 0.00000 0.00000 -0.00001 -0.00001 2.06051 R10 2.06051 0.00000 0.00000 0.00001 0.00001 2.06052 R11 2.05924 0.00000 0.00001 -0.00001 0.00000 2.05923 R12 2.85652 0.00000 0.00000 -0.00001 -0.00001 2.85651 R13 2.88452 -0.00003 0.00000 -0.00009 -0.00009 2.88443 R14 2.06646 0.00000 0.00001 -0.00002 -0.00001 2.06646 R15 2.06648 0.00000 0.00001 -0.00001 -0.00001 2.06647 R16 2.75880 0.00000 0.00000 0.00001 0.00001 2.75881 R17 2.19134 0.00000 0.00000 -0.00001 0.00000 2.19134 A1 1.92477 0.00000 0.00001 -0.00001 0.00000 1.92477 A2 1.92159 0.00000 -0.00001 0.00001 0.00001 1.92160 A3 1.89986 0.00000 0.00002 -0.00005 -0.00003 1.89983 A4 1.92414 0.00000 -0.00001 0.00001 0.00000 1.92414 A5 1.90288 0.00000 0.00001 -0.00002 0.00000 1.90288 A6 1.88998 0.00000 -0.00003 0.00006 0.00003 1.89001 A7 1.92484 0.00001 0.00005 -0.00010 -0.00005 1.92479 A8 1.92402 0.00002 0.00002 0.00003 0.00006 1.92408 A9 1.90299 -0.00002 -0.00007 0.00002 -0.00005 1.90294 A10 1.92150 0.00001 0.00003 0.00004 0.00006 1.92157 A11 1.89984 0.00000 -0.00001 0.00002 0.00000 1.89984 A12 1.89003 -0.00001 -0.00002 0.00000 -0.00002 1.89001 A13 1.92556 0.00000 0.00002 -0.00006 -0.00004 1.92552 A14 1.91876 0.00000 -0.00002 0.00011 0.00009 1.91885 A15 1.90361 0.00000 0.00000 0.00000 0.00000 1.90361 A16 1.91892 0.00000 0.00002 -0.00008 -0.00005 1.91887 A17 1.90371 -0.00001 -0.00006 0.00005 -0.00001 1.90370 A18 1.89282 0.00001 0.00004 -0.00002 0.00002 1.89283 A19 1.91372 0.00000 -0.00003 0.00003 0.00000 1.91372 A20 1.91104 0.00001 0.00000 0.00011 0.00011 1.91115 A21 1.92167 0.00000 0.00004 -0.00009 -0.00004 1.92163 A22 1.91119 -0.00001 0.00002 -0.00014 -0.00012 1.91107 A23 1.92161 0.00000 -0.00004 0.00000 -0.00004 1.92157 A24 1.88434 0.00001 0.00001 0.00009 0.00010 1.88444 A25 1.88100 0.00000 0.00002 -0.00001 0.00001 1.88101 A26 1.88101 0.00000 -0.00003 0.00004 0.00001 1.88102 A27 1.94997 -0.00001 -0.00003 0.00000 -0.00003 1.94994 A28 1.89770 0.00000 0.00000 0.00002 0.00002 1.89772 A29 1.92620 0.00001 0.00003 0.00002 0.00005 1.92625 A30 1.92628 0.00000 0.00000 -0.00006 -0.00006 1.92622 A31 3.12394 0.00000 0.00002 0.00004 0.00006 3.12400 A32 3.15163 -0.00001 -0.00002 -0.00012 -0.00014 3.15149 D1 3.13153 0.00000 0.00002 -0.00060 -0.00058 3.13094 D2 1.03430 0.00000 0.00001 -0.00052 -0.00051 1.03380 D3 -1.03487 -0.00001 -0.00002 -0.00064 -0.00066 -1.03553 D4 -1.05123 0.00000 0.00005 -0.00066 -0.00061 -1.05184 D5 3.13472 0.00001 0.00005 -0.00058 -0.00053 3.13420 D6 1.06555 -0.00001 0.00001 -0.00070 -0.00068 1.06487 D7 1.04256 0.00000 0.00003 -0.00062 -0.00059 1.04197 D8 -1.05467 0.00001 0.00003 -0.00054 -0.00051 -1.05518 D9 -3.12384 -0.00001 -0.00001 -0.00066 -0.00067 -3.12451 D10 1.05216 0.00000 0.00011 -0.00017 -0.00006 1.05210 D11 -3.13388 0.00000 0.00010 -0.00010 0.00000 -3.13388 D12 -1.06466 0.00000 0.00010 -0.00008 0.00002 -1.06464 D13 -3.13046 -0.00001 0.00012 -0.00027 -0.00015 -3.13061 D14 -1.03333 0.00000 0.00011 -0.00021 -0.00009 -1.03342 D15 1.03590 0.00000 0.00011 -0.00018 -0.00007 1.03583 D16 -1.04158 0.00000 0.00013 -0.00022 -0.00008 -1.04166 D17 1.05556 0.00000 0.00013 -0.00015 -0.00003 1.05553 D18 3.12479 0.00000 0.00012 -0.00013 -0.00001 3.12478 D19 3.13914 0.00000 0.00014 -0.00019 -0.00005 3.13908 D20 1.04037 0.00000 0.00016 -0.00021 -0.00005 1.04032 D21 -1.05185 0.00001 0.00020 -0.00018 0.00001 -1.05184 D22 -1.03990 0.00000 0.00013 -0.00024 -0.00011 -1.04001 D23 -3.13867 0.00000 0.00015 -0.00026 -0.00011 -3.13878 D24 1.05230 0.00000 0.00018 -0.00023 -0.00004 1.05225 D25 1.04975 0.00000 0.00014 -0.00031 -0.00018 1.04957 D26 -1.04902 -0.00001 0.00016 -0.00033 -0.00017 -1.04919 D27 -3.14124 0.00000 0.00020 -0.00030 -0.00011 -3.14135 D28 1.06362 0.00000 0.00008 -0.00122 -0.00113 1.06248 D29 3.10888 0.00001 0.00008 -0.00118 -0.00110 3.10779 D30 -1.05530 0.00000 0.00004 -0.00123 -0.00118 -1.05648 D31 -3.10750 0.00000 0.00005 -0.00124 -0.00119 -3.10869 D32 -1.06224 0.00000 0.00005 -0.00120 -0.00115 -1.06339 D33 1.05677 -0.00001 0.00001 -0.00125 -0.00123 1.05554 D34 -1.02187 -0.00001 0.00005 -0.00135 -0.00130 -1.02317 D35 1.02340 -0.00001 0.00005 -0.00131 -0.00126 1.02214 D36 -3.14078 -0.00001 0.00002 -0.00136 -0.00134 3.14106 Item Value Threshold Converged? Maximum Force 0.000053 0.000015 NO RMS Force 0.000009 0.000010 YES Maximum Displacement 0.003271 0.000060 NO RMS Displacement 0.000717 0.000040 NO Predicted change in Energy=-3.400171D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.407680 -2.884038 1.267720 2 1 0 4.498034 -2.885818 1.253191 3 1 0 3.031817 -1.861374 1.283317 4 1 0 3.043835 -3.432796 2.136050 5 6 0 1.386952 -3.598241 0.030096 6 1 0 1.017496 -2.573301 0.049385 7 1 0 1.036239 -4.109652 -0.866875 8 1 0 1.057727 -4.134494 0.919799 9 6 0 3.424701 -4.994606 -0.016752 10 1 0 3.053483 -5.487826 -0.915558 11 1 0 4.514831 -4.971514 -0.020216 12 1 0 3.066844 -5.518315 0.869312 13 7 0 2.900707 -3.577233 0.020988 14 6 0 3.407747 -2.854398 -1.224096 15 1 0 4.500560 -2.890963 -1.209518 16 1 0 3.049604 -3.404627 -2.098618 17 6 0 2.946285 -1.470137 -1.270808 18 7 0 2.568557 -0.373904 -1.287714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090453 0.000000 3 H 1.089659 1.788906 0.000000 4 H 1.089732 1.786987 1.787922 0.000000 5 C 2.474902 3.417944 2.700528 2.684711 0.000000 6 H 2.700717 3.696074 2.467168 3.032977 1.089666 7 H 3.417946 4.239867 3.695999 3.675069 1.090458 8 H 2.684579 3.675058 3.032532 2.432338 1.089737 9 C 2.470760 2.685477 3.414920 2.686794 2.470719 10 H 3.416413 3.682478 4.241070 3.679070 2.691119 11 H 2.691119 2.443763 3.683952 3.030011 3.416437 12 H 2.685948 3.020879 3.680468 2.440193 2.685705 13 N 1.513896 2.132565 2.134206 2.124814 1.513929 14 C 2.491993 2.706781 2.722965 3.428930 2.491970 15 H 2.707609 2.462716 3.071072 3.688964 3.425120 16 H 3.425123 3.688054 3.717449 4.234766 2.708011 17 C 2.942129 3.283694 2.585330 3.932967 2.941547 18 N 3.679014 4.060639 3.006223 4.615720 3.678201 6 7 8 9 10 6 H 0.000000 7 H 1.788926 0.000000 8 H 1.787894 1.786976 0.000000 9 C 3.414927 2.685256 2.686910 0.000000 10 H 3.683859 2.443565 3.030361 1.090377 0.000000 11 H 4.241182 3.682423 3.679103 1.090380 1.789903 12 H 3.680383 3.020271 2.440095 1.089698 1.785181 13 N 2.134284 2.132607 2.124847 1.511601 2.133266 14 C 2.722879 2.706903 3.428925 2.457327 2.675004 15 H 3.717187 3.688378 4.234792 2.646787 2.987331 16 H 3.071560 2.463309 3.689326 2.646299 2.395698 17 C 2.584589 3.283059 3.932456 3.771395 4.034789 18 N 3.005157 4.059669 4.614949 4.868184 5.150326 11 12 13 14 15 11 H 0.000000 12 H 1.785194 0.000000 13 N 2.133334 2.124866 0.000000 14 C 2.675284 3.405147 1.526374 0.000000 15 H 2.396526 3.644182 2.131817 1.093522 0.000000 16 H 2.986936 3.643705 2.131829 1.093530 1.777534 17 C 4.035339 4.580655 2.471977 1.459900 2.106721 18 N 5.150976 5.600537 3.476254 2.619377 3.174010 16 17 18 16 H 0.000000 17 C 2.106703 0.000000 18 N 3.173996 1.159608 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): 4.4766852 1.7563945 1.7396936 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 315.9056764263 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=85541725. SCF Done: E(RB3LYP) = -306.393761964 A.U. after 7 cycles Convg = 0.4682D-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 0.000004978 -0.000000345 -0.000005758 2 1 0.000001417 -0.000001741 0.000002349 3 1 -0.000005513 0.000005126 0.000000087 4 1 -0.000002244 -0.000000331 0.000000665 5 6 -0.000001704 -0.000004816 0.000006997 6 1 0.000003577 -0.000000700 0.000000717 7 1 0.000001414 0.000000276 -0.000003780 8 1 0.000003464 -0.000001523 0.000000262 9 6 -0.000005409 -0.000001488 0.000003516 10 1 -0.000000781 0.000001165 0.000000469 11 1 0.000002244 0.000005144 -0.000000905 12 1 0.000001794 -0.000002470 0.000002641 13 7 -0.000010064 0.000002777 -0.000011268 14 6 -0.000002359 -0.000004151 0.000005655 15 1 0.000004147 -0.000000916 -0.000003225 16 1 -0.000001977 -0.000000897 -0.000002264 17 6 0.000008515 0.000001734 0.000004836 18 7 -0.000001499 0.000003156 -0.000000992 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011268 RMS 0.000003816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000008347 RMS 0.000002901 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.81D-08 DEPred=-3.40D-08 R= 5.33D-01 Trust test= 5.33D-01 RLast= 4.09D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 Eigenvalues --- 0.00174 0.00230 0.00233 0.00456 0.04589 Eigenvalues --- 0.04751 0.04850 0.04875 0.05131 0.05531 Eigenvalues --- 0.05794 0.05828 0.05836 0.05869 0.05910 Eigenvalues --- 0.06010 0.06263 0.12414 0.14623 0.15827 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16168 0.17405 Eigenvalues --- 0.22834 0.29424 0.30965 0.31190 0.32607 Eigenvalues --- 0.34406 0.34474 0.34716 0.34760 0.34769 Eigenvalues --- 0.34784 0.34835 0.34842 0.34845 0.34913 Eigenvalues --- 0.35142 0.36954 1.28061 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.77062386D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.66691 0.30972 0.02338 Iteration 1 RMS(Cart)= 0.00036674 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06066 0.00000 0.00000 0.00000 0.00000 2.06066 R2 2.05916 0.00001 0.00000 0.00001 0.00001 2.05917 R3 2.05929 0.00000 0.00000 0.00000 0.00000 2.05930 R4 2.86085 0.00000 0.00000 0.00000 0.00000 2.86085 R5 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R6 2.06067 0.00000 0.00000 0.00001 0.00001 2.06067 R7 2.05931 0.00000 0.00000 0.00000 0.00000 2.05931 R8 2.86091 -0.00001 0.00003 -0.00007 -0.00004 2.86087 R9 2.06051 0.00000 0.00000 -0.00001 0.00000 2.06051 R10 2.06052 0.00000 0.00000 0.00001 0.00001 2.06053 R11 2.05923 0.00000 0.00000 0.00000 0.00000 2.05924 R12 2.85651 0.00000 0.00000 -0.00001 -0.00001 2.85650 R13 2.88443 0.00000 0.00003 -0.00006 -0.00002 2.88440 R14 2.06646 0.00000 0.00000 0.00000 0.00001 2.06646 R15 2.06647 0.00000 0.00000 0.00000 0.00000 2.06648 R16 2.75881 0.00000 0.00000 0.00001 0.00001 2.75882 R17 2.19134 0.00000 0.00000 0.00000 0.00000 2.19134 A1 1.92477 0.00000 0.00000 0.00002 0.00002 1.92479 A2 1.92160 0.00000 0.00000 0.00000 0.00000 1.92160 A3 1.89983 0.00000 0.00001 0.00000 0.00001 1.89984 A4 1.92414 0.00000 0.00000 -0.00001 -0.00001 1.92413 A5 1.90288 0.00000 0.00000 -0.00001 -0.00001 1.90287 A6 1.89001 0.00000 -0.00002 0.00001 -0.00001 1.89000 A7 1.92479 0.00000 0.00003 -0.00003 0.00000 1.92478 A8 1.92408 0.00000 -0.00001 0.00004 0.00003 1.92411 A9 1.90294 0.00000 0.00000 -0.00003 -0.00003 1.90291 A10 1.92157 0.00000 -0.00002 0.00005 0.00003 1.92160 A11 1.89984 0.00000 0.00000 0.00000 -0.00001 1.89984 A12 1.89001 0.00000 0.00000 -0.00003 -0.00002 1.88999 A13 1.92552 0.00000 0.00002 -0.00002 -0.00001 1.92551 A14 1.91885 0.00000 -0.00003 0.00007 0.00003 1.91888 A15 1.90361 0.00000 0.00000 0.00000 0.00000 1.90361 A16 1.91887 0.00000 0.00002 -0.00003 -0.00001 1.91886 A17 1.90370 -0.00001 -0.00001 -0.00003 -0.00004 1.90366 A18 1.89283 0.00000 0.00000 0.00003 0.00003 1.89286 A19 1.91372 0.00000 -0.00001 -0.00001 -0.00001 1.91371 A20 1.91115 0.00000 -0.00004 0.00005 0.00002 1.91117 A21 1.92163 0.00000 0.00002 -0.00005 -0.00003 1.92160 A22 1.91107 0.00000 0.00004 -0.00008 -0.00003 1.91104 A23 1.92157 0.00001 0.00001 0.00003 0.00004 1.92161 A24 1.88444 0.00000 -0.00003 0.00005 0.00002 1.88446 A25 1.88101 0.00000 0.00000 0.00000 0.00000 1.88101 A26 1.88102 0.00000 -0.00001 0.00002 0.00001 1.88103 A27 1.94994 0.00000 0.00000 -0.00001 0.00000 1.94994 A28 1.89772 0.00000 -0.00001 0.00000 0.00000 1.89772 A29 1.92625 0.00000 -0.00001 -0.00001 -0.00002 1.92623 A30 1.92622 0.00000 0.00002 -0.00001 0.00001 1.92623 A31 3.12400 0.00000 -0.00002 0.00005 0.00004 3.12404 A32 3.15149 0.00000 0.00004 -0.00006 -0.00002 3.15147 D1 3.13094 0.00000 0.00020 -0.00045 -0.00025 3.13069 D2 1.03380 0.00000 0.00017 -0.00038 -0.00021 1.03359 D3 -1.03553 0.00000 0.00022 -0.00044 -0.00023 -1.03576 D4 -1.05184 0.00000 0.00021 -0.00044 -0.00023 -1.05207 D5 3.13420 0.00000 0.00019 -0.00037 -0.00019 3.13401 D6 1.06487 0.00000 0.00023 -0.00043 -0.00020 1.06467 D7 1.04197 0.00000 0.00020 -0.00046 -0.00025 1.04171 D8 -1.05518 0.00000 0.00018 -0.00039 -0.00021 -1.05540 D9 -3.12451 0.00000 0.00022 -0.00045 -0.00023 -3.12474 D10 1.05210 0.00000 0.00004 -0.00030 -0.00025 1.05185 D11 -3.13388 0.00000 0.00002 -0.00029 -0.00026 -3.13415 D12 -1.06464 0.00000 0.00001 -0.00025 -0.00024 -1.06488 D13 -3.13061 0.00000 0.00008 -0.00036 -0.00028 -3.13089 D14 -1.03342 0.00000 0.00005 -0.00034 -0.00029 -1.03371 D15 1.03583 0.00000 0.00005 -0.00031 -0.00026 1.03557 D16 -1.04166 0.00000 0.00006 -0.00032 -0.00026 -1.04192 D17 1.05553 0.00000 0.00004 -0.00030 -0.00027 1.05527 D18 3.12478 0.00000 0.00003 -0.00027 -0.00024 3.12454 D19 3.13908 0.00000 0.00005 -0.00027 -0.00022 3.13886 D20 1.04032 0.00000 0.00005 -0.00024 -0.00019 1.04013 D21 -1.05184 0.00000 0.00004 -0.00027 -0.00023 -1.05207 D22 -1.04001 0.00000 0.00006 -0.00032 -0.00025 -1.04027 D23 -3.13878 0.00000 0.00007 -0.00029 -0.00023 -3.13900 D24 1.05225 0.00000 0.00005 -0.00032 -0.00026 1.05199 D25 1.04957 0.00000 0.00009 -0.00036 -0.00027 1.04930 D26 -1.04919 0.00000 0.00009 -0.00034 -0.00025 -1.04944 D27 -3.14135 0.00000 0.00008 -0.00036 -0.00028 3.14155 D28 1.06248 0.00000 0.00039 0.00021 0.00061 1.06309 D29 3.10779 0.00000 0.00038 0.00023 0.00061 3.10839 D30 -1.05648 0.00001 0.00040 0.00023 0.00063 -1.05585 D31 -3.10869 0.00000 0.00041 0.00019 0.00060 -3.10809 D32 -1.06339 0.00000 0.00039 0.00021 0.00060 -1.06279 D33 1.05554 0.00001 0.00041 0.00021 0.00062 1.05616 D34 -1.02317 0.00000 0.00044 0.00015 0.00059 -1.02258 D35 1.02214 0.00000 0.00043 0.00016 0.00059 1.02273 D36 3.14106 0.00001 0.00045 0.00016 0.00061 -3.14151 Item Value Threshold Converged? Maximum Force 0.000008 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.001569 0.000060 NO RMS Displacement 0.000367 0.000040 NO Predicted change in Energy=-1.232583D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.407521 -2.883888 1.267615 2 1 0 4.497879 -2.885732 1.253219 3 1 0 3.031693 -1.861203 1.283004 4 1 0 3.043540 -3.432485 2.135990 5 6 0 1.386914 -3.598471 0.030073 6 1 0 1.017348 -2.573575 0.049547 7 1 0 1.036260 -4.109755 -0.866999 8 1 0 1.057802 -4.134932 0.919693 9 6 0 3.424781 -4.994574 -0.016680 10 1 0 3.053441 -5.487973 -0.915336 11 1 0 4.514910 -4.971318 -0.020394 12 1 0 3.067214 -5.518196 0.869556 13 7 0 2.900644 -3.577257 0.020941 14 6 0 3.407618 -2.854446 -1.224169 15 1 0 4.500425 -2.891414 -1.209886 16 1 0 3.049043 -3.404414 -2.098681 17 6 0 2.946679 -1.469995 -1.270550 18 7 0 2.569387 -0.373608 -1.287241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090454 0.000000 3 H 1.089665 1.788924 0.000000 4 H 1.089732 1.786988 1.787919 0.000000 5 C 2.474873 3.417922 2.700599 2.684557 0.000000 6 H 2.700539 3.695993 2.467078 3.032561 1.089665 7 H 3.417924 4.239854 3.695977 3.675024 1.090462 8 H 2.684649 3.675034 3.032835 2.432275 1.089738 9 C 2.470770 2.685405 3.414925 2.686904 2.470667 10 H 3.416416 3.682484 4.241065 3.679091 2.690971 11 H 2.691215 2.443778 3.683965 3.030334 3.416375 12 H 2.685858 3.020573 3.680462 2.440205 2.685793 13 N 1.513896 2.132575 2.134202 2.124808 1.513907 14 C 2.491957 2.706862 2.722823 3.428899 2.491975 15 H 2.707860 2.463113 3.071320 3.689194 3.425110 16 H 3.425113 3.688278 3.717202 4.234767 2.707752 17 C 2.941726 3.283283 2.584745 3.932590 2.941921 18 N 3.678486 4.060023 3.005465 4.615198 3.678763 6 7 8 9 10 6 H 0.000000 7 H 1.788928 0.000000 8 H 1.787912 1.786999 0.000000 9 C 3.414873 2.685327 2.686703 0.000000 10 H 3.683801 2.443530 3.029955 1.090375 0.000000 11 H 4.241109 3.682396 3.678982 1.090384 1.789901 12 H 3.680375 3.020613 2.440014 1.089701 1.785201 13 N 2.134245 2.132585 2.124812 1.511596 2.133259 14 C 2.722981 2.706789 3.428910 2.457331 2.675123 15 H 3.717394 3.688138 4.234749 2.646514 2.987078 16 H 3.071312 2.462893 3.689075 2.646605 2.396151 17 C 2.585123 3.283425 3.932799 3.771396 4.035061 18 N 3.005940 4.060280 4.615518 4.868198 5.150664 11 12 13 14 15 11 H 0.000000 12 H 1.785192 0.000000 13 N 2.133300 2.124885 0.000000 14 C 2.675130 3.405161 1.526360 0.000000 15 H 2.396060 3.643920 2.131810 1.093525 0.000000 16 H 2.987178 3.644013 2.131829 1.093532 1.777536 17 C 4.035034 4.580667 2.471967 1.459904 2.106713 18 N 5.150621 5.600570 3.476267 2.619382 3.173994 16 17 18 16 H 0.000000 17 C 2.106716 0.000000 18 N 3.174002 1.159609 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): 4.4767797 1.7563936 1.7396914 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 315.9066698373 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=85541725. SCF Done: E(RB3LYP) = -306.393761973 A.U. after 7 cycles Convg = 0.2303D-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 0.000003930 -0.000002282 0.000001683 2 1 0.000000502 -0.000000194 0.000000797 3 1 -0.000002044 -0.000000007 0.000001628 4 1 -0.000000327 -0.000001576 0.000000925 5 6 -0.000004122 0.000004709 -0.000000103 6 1 -0.000000911 0.000000085 0.000000688 7 1 -0.000000282 -0.000000492 0.000000992 8 1 -0.000000909 0.000001085 -0.000001317 9 6 0.000007833 0.000001382 0.000001330 10 1 -0.000001341 -0.000000016 -0.000000170 11 1 0.000000457 0.000000432 0.000000353 12 1 -0.000001292 -0.000000798 -0.000000290 13 7 -0.000002736 0.000000263 -0.000001790 14 6 -0.000000491 -0.000002422 0.000001358 15 1 0.000001974 0.000000648 -0.000001719 16 1 0.000000198 -0.000001220 -0.000001428 17 6 0.000001093 -0.000000955 -0.000003078 18 7 -0.000001533 0.000001357 0.000000142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007833 RMS 0.000001902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000006354 RMS 0.000002039 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= -8.56D-09 DEPred=-1.23D-08 R= 6.94D-01 Trust test= 6.94D-01 RLast= 2.22D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 Eigenvalues --- 0.00183 0.00230 0.00248 0.00524 0.04580 Eigenvalues --- 0.04758 0.04866 0.04899 0.05214 0.05621 Eigenvalues --- 0.05798 0.05829 0.05833 0.05858 0.05896 Eigenvalues --- 0.06007 0.06270 0.14483 0.14594 0.15805 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16075 0.16115 0.17474 Eigenvalues --- 0.22885 0.29416 0.31016 0.31206 0.33069 Eigenvalues --- 0.34411 0.34426 0.34700 0.34759 0.34769 Eigenvalues --- 0.34787 0.34837 0.34842 0.34861 0.34905 Eigenvalues --- 0.35069 0.36945 1.28054 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-9.20842460D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.64491 0.22908 0.10452 0.02150 Iteration 1 RMS(Cart)= 0.00010058 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06066 0.00000 0.00000 0.00000 0.00000 2.06066 R2 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R3 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R4 2.86085 0.00000 0.00000 0.00001 0.00001 2.86085 R5 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R6 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R7 2.05931 0.00000 0.00000 0.00000 0.00000 2.05930 R8 2.86087 0.00001 0.00002 -0.00001 0.00002 2.86088 R9 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R10 2.06053 0.00000 0.00000 0.00000 0.00000 2.06053 R11 2.05924 0.00000 0.00000 0.00000 0.00000 2.05924 R12 2.85650 0.00000 0.00000 0.00000 0.00000 2.85651 R13 2.88440 0.00000 0.00002 -0.00001 0.00001 2.88442 R14 2.06646 0.00000 0.00000 0.00001 0.00001 2.06647 R15 2.06648 0.00000 0.00000 0.00000 0.00000 2.06648 R16 2.75882 0.00000 0.00000 0.00000 0.00000 2.75882 R17 2.19134 0.00000 0.00000 0.00000 0.00000 2.19134 A1 1.92479 0.00000 0.00000 0.00002 0.00001 1.92480 A2 1.92160 0.00000 0.00000 0.00000 -0.00001 1.92159 A3 1.89984 0.00000 0.00000 0.00001 0.00001 1.89986 A4 1.92413 0.00000 0.00000 -0.00001 -0.00001 1.92412 A5 1.90287 0.00000 0.00001 0.00000 0.00001 1.90287 A6 1.89000 0.00000 -0.00001 -0.00001 -0.00002 1.88998 A7 1.92478 0.00000 0.00002 -0.00001 0.00001 1.92479 A8 1.92411 0.00000 -0.00001 0.00001 -0.00001 1.92410 A9 1.90291 0.00000 0.00000 0.00000 0.00000 1.90291 A10 1.92160 0.00000 -0.00001 0.00001 -0.00001 1.92159 A11 1.89984 0.00000 0.00000 0.00000 0.00000 1.89984 A12 1.88999 0.00000 0.00001 0.00000 0.00000 1.88999 A13 1.92551 0.00000 0.00001 0.00000 0.00001 1.92552 A14 1.91888 0.00000 -0.00003 0.00001 -0.00001 1.91887 A15 1.90361 0.00000 0.00000 -0.00001 -0.00001 1.90361 A16 1.91886 0.00000 0.00001 0.00000 0.00001 1.91887 A17 1.90366 0.00000 0.00000 -0.00001 -0.00001 1.90365 A18 1.89286 0.00000 -0.00001 0.00001 0.00000 1.89287 A19 1.91371 0.00000 0.00000 -0.00001 -0.00001 1.91370 A20 1.91117 0.00000 -0.00002 -0.00001 -0.00003 1.91113 A21 1.92160 0.00001 0.00002 0.00001 0.00004 1.92164 A22 1.91104 0.00001 0.00003 0.00000 0.00003 1.91107 A23 1.92161 0.00000 -0.00002 0.00001 0.00000 1.92161 A24 1.88446 0.00000 -0.00002 -0.00001 -0.00003 1.88443 A25 1.88101 0.00000 0.00000 0.00001 0.00002 1.88103 A26 1.88103 0.00000 -0.00001 0.00000 -0.00001 1.88102 A27 1.94994 0.00000 0.00000 0.00001 0.00001 1.94995 A28 1.89772 0.00000 0.00000 -0.00001 -0.00001 1.89771 A29 1.92623 0.00000 0.00001 0.00000 0.00000 1.92624 A30 1.92623 0.00000 0.00000 -0.00001 -0.00001 1.92622 A31 3.12404 0.00000 -0.00002 0.00001 -0.00001 3.12403 A32 3.15147 0.00000 0.00002 0.00002 0.00004 3.15151 D1 3.13069 0.00000 0.00017 0.00001 0.00018 3.13088 D2 1.03359 0.00000 0.00014 0.00002 0.00016 1.03375 D3 -1.03576 0.00000 0.00016 0.00003 0.00019 -1.03556 D4 -1.05207 0.00000 0.00017 0.00004 0.00021 -1.05186 D5 3.13401 0.00000 0.00014 0.00005 0.00019 3.13420 D6 1.06467 0.00000 0.00016 0.00006 0.00022 1.06489 D7 1.04171 0.00000 0.00017 0.00002 0.00019 1.04190 D8 -1.05540 0.00000 0.00015 0.00003 0.00017 -1.05522 D9 -3.12474 0.00000 0.00017 0.00004 0.00020 -3.12454 D10 1.05185 0.00000 0.00012 -0.00008 0.00004 1.05189 D11 -3.13415 0.00000 0.00011 -0.00010 0.00002 -3.13413 D12 -1.06488 0.00000 0.00010 -0.00010 0.00000 -1.06487 D13 -3.13089 0.00000 0.00014 -0.00009 0.00005 -3.13084 D14 -1.03371 0.00000 0.00014 -0.00011 0.00003 -1.03368 D15 1.03557 0.00000 0.00012 -0.00011 0.00002 1.03558 D16 -1.04192 0.00000 0.00013 -0.00008 0.00005 -1.04187 D17 1.05527 0.00000 0.00012 -0.00010 0.00002 1.05529 D18 3.12454 0.00000 0.00011 -0.00010 0.00001 3.12455 D19 3.13886 0.00000 0.00011 -0.00007 0.00004 3.13891 D20 1.04013 0.00000 0.00011 -0.00006 0.00005 1.04018 D21 -1.05207 0.00000 0.00012 -0.00007 0.00005 -1.05201 D22 -1.04027 0.00000 0.00013 -0.00008 0.00005 -1.04022 D23 -3.13900 0.00000 0.00012 -0.00007 0.00005 -3.13895 D24 1.05199 0.00000 0.00014 -0.00008 0.00006 1.05205 D25 1.04930 0.00000 0.00015 -0.00009 0.00006 1.04936 D26 -1.04944 0.00000 0.00014 -0.00007 0.00007 -1.04937 D27 3.14155 0.00000 0.00015 -0.00008 0.00007 -3.14157 D28 1.06309 0.00000 -0.00006 -0.00005 -0.00010 1.06299 D29 3.10839 0.00000 -0.00006 -0.00005 -0.00011 3.10828 D30 -1.05585 0.00000 -0.00007 -0.00006 -0.00012 -1.05597 D31 -3.10809 0.00000 -0.00005 -0.00004 -0.00009 -3.10818 D32 -1.06279 0.00000 -0.00006 -0.00004 -0.00010 -1.06288 D33 1.05616 0.00000 -0.00006 -0.00005 -0.00011 1.05605 D34 -1.02258 0.00000 -0.00004 -0.00003 -0.00007 -1.02264 D35 1.02273 0.00000 -0.00004 -0.00003 -0.00008 1.02265 D36 -3.14151 0.00000 -0.00005 -0.00004 -0.00009 3.14159 Item Value Threshold Converged? Maximum Force 0.000006 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000356 0.000060 NO RMS Displacement 0.000101 0.000040 NO Predicted change in Energy=-1.864589D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.407543 -2.883935 1.267654 2 1 0 4.497901 -2.885649 1.253186 3 1 0 3.031583 -1.861298 1.283186 4 1 0 3.043688 -3.432674 2.135995 5 6 0 1.386908 -3.598399 0.030080 6 1 0 1.017384 -2.573487 0.049545 7 1 0 1.036236 -4.109686 -0.866981 8 1 0 1.057771 -4.134832 0.919706 9 6 0 3.424776 -4.994565 -0.016683 10 1 0 3.053474 -5.487931 -0.915374 11 1 0 4.514906 -4.971310 -0.020339 12 1 0 3.067151 -5.518218 0.869512 13 7 0 2.900647 -3.577244 0.020950 14 6 0 3.407647 -2.854454 -1.224169 15 1 0 4.500458 -2.891374 -1.209857 16 1 0 3.049127 -3.404479 -2.098670 17 6 0 2.946643 -1.470028 -1.270641 18 7 0 2.569259 -0.373673 -1.287396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090455 0.000000 3 H 1.089667 1.788933 0.000000 4 H 1.089734 1.786987 1.787918 0.000000 5 C 2.474876 3.417934 2.700509 2.684634 0.000000 6 H 2.700561 3.695970 2.466999 3.032719 1.089665 7 H 3.417927 4.239870 3.695927 3.675061 1.090461 8 H 2.684630 3.675073 3.032657 2.432335 1.089737 9 C 2.470744 2.685460 3.414912 2.686775 2.470704 10 H 3.416397 3.682512 4.241063 3.678999 2.691033 11 H 2.691154 2.443795 3.683964 3.030125 3.416401 12 H 2.685857 3.020707 3.680415 2.440087 2.685808 13 N 1.513899 2.132587 2.134210 2.124800 1.513915 14 C 2.491997 2.706828 2.722978 3.428922 2.491983 15 H 2.707873 2.463051 3.071468 3.689161 3.425131 16 H 3.425137 3.688235 3.717347 4.234763 2.707795 17 C 2.941853 3.283304 2.585022 3.932755 2.941872 18 N 3.678643 4.060079 3.005772 4.615428 3.678662 6 7 8 9 10 6 H 0.000000 7 H 1.788933 0.000000 8 H 1.787906 1.786994 0.000000 9 C 3.414901 2.685357 2.686761 0.000000 10 H 3.683845 2.443593 3.030054 1.090376 0.000000 11 H 4.241120 3.682437 3.679017 1.090384 1.789908 12 H 3.680398 3.020593 2.440058 1.089702 1.785195 13 N 2.134251 2.132591 2.124820 1.511598 2.133257 14 C 2.722985 2.706803 3.428919 2.457314 2.675070 15 H 3.717385 3.688181 4.234776 2.646539 2.987071 16 H 3.071377 2.462946 3.689107 2.646537 2.396035 17 C 2.585064 3.283351 3.932765 3.771391 4.034994 18 N 3.005813 4.060136 4.615432 4.868190 5.150583 11 12 13 14 15 11 H 0.000000 12 H 1.785200 0.000000 13 N 2.133297 2.124891 0.000000 14 C 2.675128 3.405155 1.526367 0.000000 15 H 2.396100 3.643962 2.131830 1.093528 0.000000 16 H 2.987127 3.643943 2.131827 1.093534 1.777534 17 C 4.035056 4.580679 2.471980 1.459904 2.106718 18 N 5.150655 5.600580 3.476271 2.619383 3.174013 16 17 18 16 H 0.000000 17 C 2.106713 0.000000 18 N 3.173992 1.159609 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): 4.4767092 1.7563892 1.7396779 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 315.9056900538 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=85541725. SCF Done: E(RB3LYP) = -306.393761974 A.U. after 5 cycles Convg = 0.9384D-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 0.000000758 0.000000949 0.000000341 2 1 -0.000000341 -0.000000286 -0.000000027 3 1 -0.000000014 0.000000019 -0.000000111 4 1 -0.000000348 0.000000035 0.000000201 5 6 -0.000000386 0.000001047 0.000000255 6 1 -0.000000240 -0.000000178 -0.000000356 7 1 -0.000000204 0.000000010 0.000000238 8 1 -0.000000099 0.000000137 -0.000000199 9 6 0.000001670 -0.000000709 -0.000000245 10 1 -0.000000022 -0.000000291 0.000000096 11 1 -0.000000068 -0.000000281 0.000000145 12 1 -0.000000152 0.000000147 -0.000000330 13 7 0.000000032 0.000000680 -0.000001628 14 6 -0.000000454 -0.000000973 0.000001525 15 1 -0.000000078 -0.000000077 0.000000042 16 1 0.000000064 -0.000000109 -0.000000276 17 6 -0.000000353 -0.000000140 0.000000150 18 7 0.000000236 0.000000022 0.000000179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001670 RMS 0.000000515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000002174 RMS 0.000000408 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= -1.78D-09 DEPred=-1.86D-09 R= 9.53D-01 Trust test= 9.53D-01 RLast= 6.79D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 Eigenvalues --- 0.00184 0.00230 0.00278 0.00528 0.04676 Eigenvalues --- 0.04758 0.04869 0.04930 0.05229 0.05629 Eigenvalues --- 0.05772 0.05810 0.05841 0.05847 0.05896 Eigenvalues --- 0.06023 0.06278 0.13830 0.14607 0.15717 Eigenvalues --- 0.15966 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16107 0.16139 0.17440 Eigenvalues --- 0.23199 0.29671 0.30892 0.31308 0.32908 Eigenvalues --- 0.34372 0.34431 0.34715 0.34758 0.34777 Eigenvalues --- 0.34790 0.34816 0.34837 0.34878 0.34899 Eigenvalues --- 0.35051 0.36947 1.28042 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-3.41170345D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.75208 0.15363 0.05837 0.02876 0.00717 Iteration 1 RMS(Cart)= 0.00001993 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06066 0.00000 0.00000 0.00000 0.00000 2.06066 R2 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R3 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R4 2.86085 0.00000 0.00000 0.00000 0.00000 2.86086 R5 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R6 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R7 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R8 2.86088 0.00000 0.00000 0.00000 0.00000 2.86089 R9 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R10 2.06053 0.00000 0.00000 0.00000 0.00000 2.06053 R11 2.05924 0.00000 0.00000 0.00000 0.00000 2.05924 R12 2.85651 0.00000 0.00000 0.00000 0.00000 2.85651 R13 2.88442 0.00000 0.00000 -0.00001 0.00000 2.88441 R14 2.06647 0.00000 0.00000 0.00000 0.00000 2.06647 R15 2.06648 0.00000 0.00000 0.00000 0.00000 2.06648 R16 2.75882 0.00000 0.00000 0.00000 0.00000 2.75882 R17 2.19134 0.00000 0.00000 0.00000 0.00000 2.19134 A1 1.92480 0.00000 0.00000 0.00001 0.00000 1.92480 A2 1.92159 0.00000 0.00000 0.00000 0.00000 1.92159 A3 1.89986 0.00000 0.00000 0.00000 0.00000 1.89985 A4 1.92412 0.00000 0.00000 0.00000 0.00000 1.92412 A5 1.90287 0.00000 0.00000 0.00000 0.00000 1.90287 A6 1.88998 0.00000 0.00000 0.00000 0.00000 1.88998 A7 1.92479 0.00000 0.00000 0.00000 0.00000 1.92479 A8 1.92410 0.00000 0.00000 0.00000 0.00000 1.92410 A9 1.90291 0.00000 0.00000 0.00000 0.00000 1.90291 A10 1.92159 0.00000 0.00000 0.00000 0.00000 1.92159 A11 1.89984 0.00000 0.00000 0.00000 0.00000 1.89984 A12 1.88999 0.00000 0.00000 0.00000 0.00000 1.88999 A13 1.92552 0.00000 0.00000 0.00000 0.00000 1.92552 A14 1.91887 0.00000 0.00000 0.00000 0.00000 1.91887 A15 1.90361 0.00000 0.00000 0.00000 0.00000 1.90361 A16 1.91887 0.00000 0.00000 0.00000 0.00000 1.91887 A17 1.90365 0.00000 0.00000 0.00000 0.00000 1.90365 A18 1.89287 0.00000 0.00000 0.00000 0.00000 1.89287 A19 1.91370 0.00000 0.00000 0.00000 0.00000 1.91370 A20 1.91113 0.00000 0.00000 0.00000 0.00000 1.91113 A21 1.92164 0.00000 0.00000 0.00000 0.00000 1.92164 A22 1.91107 0.00000 0.00000 0.00001 0.00001 1.91108 A23 1.92161 0.00000 0.00000 0.00000 0.00000 1.92160 A24 1.88443 0.00000 0.00000 0.00000 0.00000 1.88443 A25 1.88103 0.00000 0.00000 0.00000 0.00000 1.88103 A26 1.88102 0.00000 0.00000 0.00000 0.00000 1.88102 A27 1.94995 0.00000 0.00000 0.00000 0.00000 1.94994 A28 1.89771 0.00000 0.00000 0.00000 0.00000 1.89771 A29 1.92624 0.00000 0.00000 0.00000 0.00000 1.92624 A30 1.92622 0.00000 0.00000 0.00000 0.00000 1.92622 A31 3.12403 0.00000 0.00000 -0.00001 -0.00001 3.12402 A32 3.15151 0.00000 0.00000 0.00000 0.00000 3.15150 D1 3.13088 0.00000 0.00000 -0.00002 -0.00002 3.13085 D2 1.03375 0.00000 0.00000 -0.00003 -0.00003 1.03372 D3 -1.03556 0.00000 0.00000 -0.00002 -0.00003 -1.03559 D4 -1.05186 0.00000 0.00000 -0.00002 -0.00002 -1.05188 D5 3.13420 0.00000 -0.00001 -0.00002 -0.00003 3.13417 D6 1.06489 0.00000 -0.00001 -0.00002 -0.00003 1.06486 D7 1.04190 0.00000 0.00000 -0.00002 -0.00002 1.04188 D8 -1.05522 0.00000 0.00000 -0.00003 -0.00003 -1.05525 D9 -3.12454 0.00000 0.00000 -0.00002 -0.00003 -3.12456 D10 1.05189 0.00000 0.00002 0.00001 0.00003 1.05192 D11 -3.13413 0.00000 0.00003 0.00001 0.00003 -3.13410 D12 -1.06487 0.00000 0.00003 0.00001 0.00004 -1.06484 D13 -3.13084 0.00000 0.00003 0.00001 0.00003 -3.13081 D14 -1.03368 0.00000 0.00003 0.00000 0.00004 -1.03364 D15 1.03558 0.00000 0.00003 0.00001 0.00004 1.03562 D16 -1.04187 0.00000 0.00002 0.00001 0.00003 -1.04184 D17 1.05529 0.00000 0.00003 0.00001 0.00003 1.05532 D18 3.12455 0.00000 0.00003 0.00001 0.00004 3.12458 D19 3.13891 0.00000 0.00002 0.00000 0.00002 3.13893 D20 1.04018 0.00000 0.00002 0.00000 0.00002 1.04019 D21 -1.05201 0.00000 0.00002 0.00000 0.00002 -1.05200 D22 -1.04022 0.00000 0.00002 0.00000 0.00002 -1.04020 D23 -3.13895 0.00000 0.00002 0.00000 0.00002 -3.13893 D24 1.05205 0.00000 0.00002 -0.00001 0.00002 1.05206 D25 1.04936 0.00000 0.00003 0.00000 0.00002 1.04938 D26 -1.04937 0.00000 0.00002 0.00000 0.00002 -1.04935 D27 -3.14157 0.00000 0.00003 -0.00001 0.00002 -3.14154 D28 1.06299 0.00000 0.00001 0.00000 0.00001 1.06300 D29 3.10828 0.00000 0.00001 0.00000 0.00001 3.10830 D30 -1.05597 0.00000 0.00002 0.00000 0.00001 -1.05596 D31 -3.10818 0.00000 0.00001 0.00000 0.00001 -3.10818 D32 -1.06288 0.00000 0.00001 0.00000 0.00001 -1.06288 D33 1.05605 0.00000 0.00001 0.00000 0.00001 1.05606 D34 -1.02264 0.00000 0.00001 0.00000 0.00001 -1.02263 D35 1.02265 0.00000 0.00001 0.00000 0.00002 1.02267 D36 3.14159 0.00000 0.00001 0.00000 0.00002 -3.14158 Item Value Threshold Converged? Maximum Force 0.000002 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000067 0.000060 NO RMS Displacement 0.000020 0.000040 YES Predicted change in Energy=-7.620496D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.407542 -2.883933 1.267649 2 1 0 4.497900 -2.885668 1.253193 3 1 0 3.031601 -1.861289 1.283167 4 1 0 3.043667 -3.432656 2.135993 5 6 0 1.386905 -3.598399 0.030080 6 1 0 1.017379 -2.573488 0.049509 7 1 0 1.036231 -4.109718 -0.866962 8 1 0 1.057768 -4.134802 0.919724 9 6 0 3.424786 -4.994566 -0.016687 10 1 0 3.053500 -5.487931 -0.915385 11 1 0 4.514915 -4.971306 -0.020323 12 1 0 3.067147 -5.518226 0.869499 13 7 0 2.900646 -3.577247 0.020947 14 6 0 3.407639 -2.854456 -1.224171 15 1 0 4.500451 -2.891382 -1.209868 16 1 0 3.049110 -3.404474 -2.098673 17 6 0 2.946643 -1.470027 -1.270628 18 7 0 2.569268 -0.373668 -1.287361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090455 0.000000 3 H 1.089667 1.788934 0.000000 4 H 1.089735 1.786987 1.787918 0.000000 5 C 2.474876 3.417935 2.700519 2.684623 0.000000 6 H 2.700578 3.695989 2.467028 3.032725 1.089665 7 H 3.417928 4.239872 3.695943 3.675045 1.090461 8 H 2.684616 3.675057 3.032650 2.432307 1.089736 9 C 2.470746 2.685446 3.414914 2.686791 2.470714 10 H 3.416400 3.682498 4.241066 3.679016 2.691054 11 H 2.691147 2.443771 3.683953 3.030134 3.416410 12 H 2.685869 3.020701 3.680431 2.440115 2.685809 13 N 1.513900 2.132588 2.134211 2.124801 1.513916 14 C 2.491994 2.706838 2.722963 3.428920 2.491980 15 H 2.707876 2.463069 3.071454 3.689170 3.425129 16 H 3.425137 3.688246 3.717334 4.234763 2.707789 17 C 2.941838 3.283308 2.584990 3.932733 2.941869 18 N 3.678616 4.060071 3.005725 4.615389 3.678658 6 7 8 9 10 6 H 0.000000 7 H 1.788932 0.000000 8 H 1.787906 1.786992 0.000000 9 C 3.414910 2.685353 2.686789 0.000000 10 H 3.683855 2.443602 3.030104 1.090376 0.000000 11 H 4.241128 3.682442 3.679035 1.090384 1.789908 12 H 3.680409 3.020565 2.440080 1.089702 1.785193 13 N 2.134254 2.132593 2.124822 1.511600 2.133260 14 C 2.722967 2.706818 3.428917 2.457313 2.675062 15 H 3.717374 3.688190 4.234775 2.646530 2.987048 16 H 3.071344 2.462958 3.689112 2.646543 2.396034 17 C 2.585043 3.283381 3.932749 3.771388 4.034993 18 N 3.005793 4.060174 4.615408 4.868185 5.150585 11 12 13 14 15 11 H 0.000000 12 H 1.785200 0.000000 13 N 2.133300 2.124891 0.000000 14 C 2.675138 3.405152 1.526364 0.000000 15 H 2.396103 3.643958 2.131828 1.093528 0.000000 16 H 2.987153 3.643942 2.131826 1.093535 1.777535 17 C 4.035058 4.580674 2.471974 1.459904 2.106718 18 N 5.150650 5.600572 3.476262 2.619383 3.174012 16 17 18 16 H 0.000000 17 C 2.106714 0.000000 18 N 3.173998 1.159609 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): 4.4767023 1.7563955 1.7396834 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 315.9058041247 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=85541725. SCF Done: E(RB3LYP) = -306.393761974 A.U. after 4 cycles Convg = 0.4252D-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 0.000000215 0.000000314 0.000000577 2 1 -0.000000144 -0.000000056 -0.000000103 3 1 -0.000000075 -0.000000098 -0.000000008 4 1 -0.000000031 0.000000069 -0.000000015 5 6 0.000000181 -0.000000221 0.000000248 6 1 0.000000139 0.000000034 -0.000000083 7 1 -0.000000009 0.000000025 -0.000000099 8 1 0.000000002 -0.000000033 -0.000000068 9 6 -0.000000117 -0.000000401 0.000000112 10 1 -0.000000055 -0.000000009 0.000000037 11 1 -0.000000136 0.000000101 0.000000060 12 1 -0.000000076 0.000000058 0.000000043 13 7 0.000000117 0.000000556 -0.000001046 14 6 -0.000000291 -0.000000718 0.000000715 15 1 -0.000000032 0.000000055 -0.000000087 16 1 0.000000144 0.000000038 -0.000000074 17 6 0.000000142 0.000000330 -0.000000069 18 7 0.000000028 -0.000000046 -0.000000141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001046 RMS 0.000000261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000000497 RMS 0.000000127 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= -5.59D-11 DEPred=-7.62D-11 R= 7.33D-01 Trust test= 7.33D-01 RLast= 1.50D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 DSYEVD returned Info= 97 IAlg= 4 N= 48 NDim= 48 NE2= 19081778 trying DSYEV. Eigenvalues --- 0.00189 0.00231 0.00317 0.00531 0.04717 Eigenvalues --- 0.04766 0.04889 0.05191 0.05387 0.05613 Eigenvalues --- 0.05751 0.05809 0.05840 0.05845 0.05896 Eigenvalues --- 0.06035 0.06294 0.14165 0.14626 0.15542 Eigenvalues --- 0.15929 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16058 0.16116 0.16156 0.17823 Eigenvalues --- 0.23884 0.28170 0.30671 0.31474 0.33344 Eigenvalues --- 0.34386 0.34420 0.34689 0.34741 0.34771 Eigenvalues --- 0.34789 0.34836 0.34857 0.34866 0.34908 Eigenvalues --- 0.35194 0.37034 1.28040 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-3.06688333D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.87741 0.13223 -0.00304 -0.00337 -0.00323 Iteration 1 RMS(Cart)= 0.00000368 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06066 0.00000 0.00000 0.00000 0.00000 2.06066 R2 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R3 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R4 2.86086 0.00000 0.00000 0.00000 0.00000 2.86086 R5 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R6 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R7 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R8 2.86089 0.00000 0.00000 0.00000 0.00000 2.86089 R9 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R10 2.06053 0.00000 0.00000 0.00000 0.00000 2.06053 R11 2.05924 0.00000 0.00000 0.00000 0.00000 2.05924 R12 2.85651 0.00000 0.00000 0.00000 0.00000 2.85651 R13 2.88441 0.00000 0.00000 0.00000 0.00000 2.88441 R14 2.06647 0.00000 0.00000 0.00000 0.00000 2.06647 R15 2.06648 0.00000 0.00000 0.00000 0.00000 2.06648 R16 2.75882 0.00000 0.00000 0.00000 0.00000 2.75882 R17 2.19134 0.00000 0.00000 0.00000 0.00000 2.19134 A1 1.92480 0.00000 0.00000 0.00000 0.00000 1.92480 A2 1.92159 0.00000 0.00000 0.00000 0.00000 1.92159 A3 1.89985 0.00000 0.00000 0.00000 0.00000 1.89985 A4 1.92412 0.00000 0.00000 0.00000 0.00000 1.92412 A5 1.90287 0.00000 0.00000 0.00000 0.00000 1.90287 A6 1.88998 0.00000 0.00000 0.00000 0.00000 1.88998 A7 1.92479 0.00000 0.00000 0.00000 0.00000 1.92479 A8 1.92410 0.00000 0.00000 0.00000 0.00000 1.92410 A9 1.90291 0.00000 0.00000 0.00000 0.00000 1.90291 A10 1.92159 0.00000 0.00000 0.00000 0.00000 1.92159 A11 1.89984 0.00000 0.00000 0.00000 0.00000 1.89984 A12 1.88999 0.00000 0.00000 0.00000 0.00000 1.88999 A13 1.92552 0.00000 0.00000 0.00000 0.00000 1.92553 A14 1.91887 0.00000 0.00000 0.00000 0.00000 1.91887 A15 1.90361 0.00000 0.00000 0.00000 0.00000 1.90361 A16 1.91887 0.00000 0.00000 0.00000 0.00000 1.91887 A17 1.90365 0.00000 0.00000 0.00000 0.00000 1.90365 A18 1.89287 0.00000 0.00000 0.00000 0.00000 1.89287 A19 1.91370 0.00000 0.00000 0.00000 0.00000 1.91370 A20 1.91113 0.00000 0.00000 0.00000 0.00000 1.91113 A21 1.92164 0.00000 0.00000 0.00000 0.00000 1.92164 A22 1.91108 0.00000 0.00000 0.00000 0.00000 1.91108 A23 1.92160 0.00000 0.00000 0.00000 0.00000 1.92161 A24 1.88443 0.00000 0.00000 0.00000 0.00000 1.88443 A25 1.88103 0.00000 0.00000 0.00000 0.00000 1.88103 A26 1.88102 0.00000 0.00000 0.00000 0.00000 1.88102 A27 1.94994 0.00000 0.00000 0.00000 0.00000 1.94995 A28 1.89771 0.00000 0.00000 0.00000 0.00000 1.89771 A29 1.92624 0.00000 0.00000 0.00000 0.00000 1.92624 A30 1.92622 0.00000 0.00000 0.00000 0.00000 1.92622 A31 3.12402 0.00000 0.00000 0.00000 0.00000 3.12402 A32 3.15150 0.00000 0.00000 0.00000 0.00000 3.15150 D1 3.13085 0.00000 0.00000 0.00000 0.00000 3.13085 D2 1.03372 0.00000 0.00000 0.00000 0.00000 1.03372 D3 -1.03559 0.00000 0.00000 0.00000 0.00000 -1.03559 D4 -1.05188 0.00000 0.00000 0.00000 0.00000 -1.05188 D5 3.13417 0.00000 0.00000 0.00000 0.00000 3.13418 D6 1.06486 0.00000 0.00000 0.00000 0.00000 1.06486 D7 1.04188 0.00000 0.00000 0.00000 0.00000 1.04188 D8 -1.05525 0.00000 0.00000 0.00000 0.00000 -1.05525 D9 -3.12456 0.00000 0.00000 0.00000 0.00000 -3.12456 D10 1.05192 0.00000 -0.00001 0.00000 -0.00001 1.05192 D11 -3.13410 0.00000 -0.00001 0.00000 -0.00001 -3.13410 D12 -1.06484 0.00000 -0.00001 0.00000 -0.00001 -1.06484 D13 -3.13081 0.00000 -0.00001 0.00000 -0.00001 -3.13081 D14 -1.03364 0.00000 -0.00001 0.00000 -0.00001 -1.03365 D15 1.03562 0.00000 -0.00001 0.00000 -0.00001 1.03561 D16 -1.04184 0.00000 -0.00001 0.00000 -0.00001 -1.04185 D17 1.05532 0.00000 -0.00001 0.00000 -0.00001 1.05532 D18 3.12458 0.00000 -0.00001 0.00000 -0.00001 3.12458 D19 3.13893 0.00000 0.00000 0.00000 0.00000 3.13892 D20 1.04019 0.00000 0.00000 0.00000 0.00000 1.04019 D21 -1.05200 0.00000 0.00000 0.00000 0.00000 -1.05200 D22 -1.04020 0.00000 0.00000 0.00000 0.00000 -1.04020 D23 -3.13893 0.00000 0.00000 0.00000 0.00000 -3.13893 D24 1.05206 0.00000 0.00000 0.00000 0.00000 1.05206 D25 1.04938 0.00000 0.00000 0.00000 0.00000 1.04938 D26 -1.04935 0.00000 0.00000 0.00000 0.00000 -1.04935 D27 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14155 D28 1.06300 0.00000 0.00000 0.00000 0.00000 1.06300 D29 3.10830 0.00000 0.00000 0.00000 0.00000 3.10829 D30 -1.05596 0.00000 0.00000 0.00000 0.00000 -1.05596 D31 -3.10818 0.00000 0.00000 0.00000 0.00000 -3.10818 D32 -1.06288 0.00000 0.00000 0.00000 0.00000 -1.06288 D33 1.05606 0.00000 0.00000 0.00000 0.00000 1.05605 D34 -1.02263 0.00000 0.00000 0.00000 0.00000 -1.02263 D35 1.02267 0.00000 0.00000 0.00000 0.00000 1.02267 D36 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.000000 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000015 0.000060 YES RMS Displacement 0.000004 0.000040 YES Predicted change in Energy=-4.646692D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0897 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0897 -DE/DX = 0.0 ! ! R4 R(1,13) 1.5139 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0897 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0905 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0897 -DE/DX = 0.0 ! ! R8 R(5,13) 1.5139 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0904 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0904 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0897 -DE/DX = 0.0 ! ! R12 R(9,13) 1.5116 -DE/DX = 0.0 ! ! R13 R(13,14) 1.5264 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0935 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0935 -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(2,1,3) 110.283 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.0991 -DE/DX = 0.0 ! ! A3 A(2,1,13) 108.8537 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.2439 -DE/DX = 0.0 ! ! A5 A(3,1,13) 109.0266 -DE/DX = 0.0 ! ! A6 A(4,1,13) 108.288 -DE/DX = 0.0 ! ! A7 A(6,5,7) 110.2825 -DE/DX = 0.0 ! ! A8 A(6,5,8) 110.2428 -DE/DX = 0.0 ! ! A9 A(6,5,13) 109.0289 -DE/DX = 0.0 ! ! A10 A(7,5,8) 110.0989 -DE/DX = 0.0 ! ! A11 A(7,5,13) 108.8526 -DE/DX = 0.0 ! ! A12 A(8,5,13) 108.2885 -DE/DX = 0.0 ! ! A13 A(10,9,11) 110.3244 -DE/DX = 0.0 ! ! A14 A(10,9,12) 109.943 -DE/DX = 0.0 ! ! A15 A(10,9,13) 109.0686 -DE/DX = 0.0 ! ! A16 A(11,9,12) 109.943 -DE/DX = 0.0 ! ! A17 A(11,9,13) 109.0714 -DE/DX = 0.0 ! ! A18 A(12,9,13) 108.4533 -DE/DX = 0.0 ! ! A19 A(1,13,5) 109.6467 -DE/DX = 0.0 ! ! A20 A(1,13,9) 109.4998 -DE/DX = 0.0 ! ! A21 A(1,13,14) 110.1016 -DE/DX = 0.0 ! ! A22 A(5,13,9) 109.4968 -DE/DX = 0.0 ! ! A23 A(5,13,14) 110.0998 -DE/DX = 0.0 ! ! A24 A(9,13,14) 107.97 -DE/DX = 0.0 ! ! A25 A(13,14,15) 107.775 -DE/DX = 0.0 ! ! A26 A(13,14,16) 107.7745 -DE/DX = 0.0 ! ! A27 A(13,14,17) 111.7236 -DE/DX = 0.0 ! ! A28 A(15,14,16) 108.7309 -DE/DX = 0.0 ! ! A29 A(15,14,17) 110.3652 -DE/DX = 0.0 ! ! A30 A(16,14,17) 110.3645 -DE/DX = 0.0 ! ! A31 L(14,17,18,3,-1) 178.9932 -DE/DX = 0.0 ! ! A32 L(14,17,18,3,-2) 180.5678 -DE/DX = 0.0 ! ! D1 D(2,1,13,5) 179.3846 -DE/DX = 0.0 ! ! D2 D(2,1,13,9) 59.2277 -DE/DX = 0.0 ! ! D3 D(2,1,13,14) -59.3351 -DE/DX = 0.0 ! ! D4 D(3,1,13,5) -60.2684 -DE/DX = 0.0 ! ! D5 D(3,1,13,9) 179.5747 -DE/DX = 0.0 ! ! D6 D(3,1,13,14) 61.0119 -DE/DX = 0.0 ! ! D7 D(4,1,13,5) 59.6953 -DE/DX = 0.0 ! ! D8 D(4,1,13,9) -60.4616 -DE/DX = 0.0 ! ! D9 D(4,1,13,14) -179.0244 -DE/DX = 0.0 ! ! D10 D(6,5,13,1) 60.2708 -DE/DX = 0.0 ! ! D11 D(6,5,13,9) -179.5705 -DE/DX = 0.0 ! ! D12 D(6,5,13,14) -61.0106 -DE/DX = 0.0 ! ! D13 D(7,5,13,1) -179.382 -DE/DX = 0.0 ! ! D14 D(7,5,13,9) -59.2232 -DE/DX = 0.0 ! ! D15 D(7,5,13,14) 59.3366 -DE/DX = 0.0 ! ! D16 D(8,5,13,1) -59.6931 -DE/DX = 0.0 ! ! D17 D(8,5,13,9) 60.4656 -DE/DX = 0.0 ! ! D18 D(8,5,13,14) 179.0254 -DE/DX = 0.0 ! ! D19 D(10,9,13,1) 179.8472 -DE/DX = 0.0 ! ! D20 D(10,9,13,5) 59.5988 -DE/DX = 0.0 ! ! D21 D(10,9,13,14) -60.275 -DE/DX = 0.0 ! ! D22 D(11,9,13,1) -59.5989 -DE/DX = 0.0 ! ! D23 D(11,9,13,5) -179.8474 -DE/DX = 0.0 ! ! D24 D(11,9,13,14) 60.2788 -DE/DX = 0.0 ! ! D25 D(12,9,13,1) 60.125 -DE/DX = 0.0 ! ! D26 D(12,9,13,5) -60.1235 -DE/DX = 0.0 ! ! D27 D(12,9,13,14) -179.9973 -DE/DX = 0.0 ! ! D28 D(1,13,14,15) 60.9053 -DE/DX = 0.0 ! ! D29 D(1,13,14,16) 178.0923 -DE/DX = 0.0 ! ! D30 D(1,13,14,17) -60.5018 -DE/DX = 0.0 ! ! D31 D(5,13,14,15) -178.0854 -DE/DX = 0.0 ! ! D32 D(5,13,14,16) -60.8983 -DE/DX = 0.0 ! ! D33 D(5,13,14,17) 60.5075 -DE/DX = 0.0 ! ! D34 D(9,13,14,15) -58.5924 -DE/DX = 0.0 ! ! D35 D(9,13,14,16) 58.5946 -DE/DX = 0.0 ! ! D36 D(9,13,14,17) -179.9995 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.407542 -2.883933 1.267649 2 1 0 4.497900 -2.885668 1.253193 3 1 0 3.031601 -1.861289 1.283167 4 1 0 3.043667 -3.432656 2.135993 5 6 0 1.386905 -3.598399 0.030080 6 1 0 1.017379 -2.573488 0.049509 7 1 0 1.036231 -4.109718 -0.866962 8 1 0 1.057768 -4.134802 0.919724 9 6 0 3.424786 -4.994566 -0.016687 10 1 0 3.053500 -5.487931 -0.915385 11 1 0 4.514915 -4.971306 -0.020323 12 1 0 3.067147 -5.518226 0.869499 13 7 0 2.900646 -3.577247 0.020947 14 6 0 3.407639 -2.854456 -1.224171 15 1 0 4.500451 -2.891382 -1.209868 16 1 0 3.049110 -3.404474 -2.098673 17 6 0 2.946643 -1.470027 -1.270628 18 7 0 2.569268 -0.373668 -1.287361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090455 0.000000 3 H 1.089667 1.788934 0.000000 4 H 1.089735 1.786987 1.787918 0.000000 5 C 2.474876 3.417935 2.700519 2.684623 0.000000 6 H 2.700578 3.695989 2.467028 3.032725 1.089665 7 H 3.417928 4.239872 3.695943 3.675045 1.090461 8 H 2.684616 3.675057 3.032650 2.432307 1.089736 9 C 2.470746 2.685446 3.414914 2.686791 2.470714 10 H 3.416400 3.682498 4.241066 3.679016 2.691054 11 H 2.691147 2.443771 3.683953 3.030134 3.416410 12 H 2.685869 3.020701 3.680431 2.440115 2.685809 13 N 1.513900 2.132588 2.134211 2.124801 1.513916 14 C 2.491994 2.706838 2.722963 3.428920 2.491980 15 H 2.707876 2.463069 3.071454 3.689170 3.425129 16 H 3.425137 3.688246 3.717334 4.234763 2.707789 17 C 2.941838 3.283308 2.584990 3.932733 2.941869 18 N 3.678616 4.060071 3.005725 4.615389 3.678658 6 7 8 9 10 6 H 0.000000 7 H 1.788932 0.000000 8 H 1.787906 1.786992 0.000000 9 C 3.414910 2.685353 2.686789 0.000000 10 H 3.683855 2.443602 3.030104 1.090376 0.000000 11 H 4.241128 3.682442 3.679035 1.090384 1.789908 12 H 3.680409 3.020565 2.440080 1.089702 1.785193 13 N 2.134254 2.132593 2.124822 1.511600 2.133260 14 C 2.722967 2.706818 3.428917 2.457313 2.675062 15 H 3.717374 3.688190 4.234775 2.646530 2.987048 16 H 3.071344 2.462958 3.689112 2.646543 2.396034 17 C 2.585043 3.283381 3.932749 3.771388 4.034993 18 N 3.005793 4.060174 4.615408 4.868185 5.150585 11 12 13 14 15 11 H 0.000000 12 H 1.785200 0.000000 13 N 2.133300 2.124891 0.000000 14 C 2.675138 3.405152 1.526364 0.000000 15 H 2.396103 3.643958 2.131828 1.093528 0.000000 16 H 2.987153 3.643942 2.131826 1.093535 1.777535 17 C 4.035058 4.580674 2.471974 1.459904 2.106718 18 N 5.150650 5.600572 3.476262 2.619383 3.174012 16 17 18 16 H 0.000000 17 C 2.106714 0.000000 18 N 3.173998 1.159609 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): 4.4767023 1.7563955 1.7396834 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.66835 -14.51515 -10.47139 -10.42987 -10.42456 Alpha occ. eigenvalues -- -10.42455 -10.40307 -1.21470 -1.07876 -0.97240 Alpha occ. eigenvalues -- -0.94005 -0.93739 -0.83533 -0.74401 -0.72367 Alpha occ. eigenvalues -- -0.71781 -0.66917 -0.65224 -0.61721 -0.60855 Alpha occ. eigenvalues -- -0.60036 -0.59333 -0.59176 -0.59113 -0.52554 Alpha occ. eigenvalues -- -0.50892 -0.50047 Alpha virt. eigenvalues -- -0.18182 -0.14117 -0.12381 -0.08298 -0.07808 Alpha virt. eigenvalues -- -0.07108 -0.06115 -0.04149 -0.03692 -0.03558 Alpha virt. eigenvalues -- -0.02098 -0.02023 -0.01672 0.00412 0.01292 Alpha virt. eigenvalues -- 0.02380 0.03356 0.03897 0.17189 0.27894 Alpha virt. eigenvalues -- 0.27958 0.28844 0.29389 0.34992 0.36061 Alpha virt. eigenvalues -- 0.39367 0.41895 0.44265 0.47140 0.49042 Alpha virt. eigenvalues -- 0.51999 0.52642 0.54753 0.57854 0.58818 Alpha virt. eigenvalues -- 0.60940 0.61922 0.63651 0.64206 0.66896 Alpha virt. eigenvalues -- 0.68195 0.68248 0.69545 0.71482 0.72655 Alpha virt. eigenvalues -- 0.73281 0.74516 0.77622 0.77826 0.80148 Alpha virt. eigenvalues -- 0.81859 0.82387 0.99768 1.02748 1.09795 Alpha virt. eigenvalues -- 1.24654 1.25283 1.26096 1.26315 1.29062 Alpha virt. eigenvalues -- 1.30691 1.34490 1.37104 1.45170 1.52359 Alpha virt. eigenvalues -- 1.55029 1.60006 1.60936 1.61380 1.63368 Alpha virt. eigenvalues -- 1.65756 1.66702 1.68696 1.68959 1.76404 Alpha virt. eigenvalues -- 1.77187 1.81552 1.82006 1.82651 1.83825 Alpha virt. eigenvalues -- 1.86019 1.86805 1.89076 1.89091 1.90518 Alpha virt. eigenvalues -- 1.90877 1.92030 1.94658 1.97167 2.07532 Alpha virt. eigenvalues -- 2.10269 2.11242 2.16831 2.20413 2.21350 Alpha virt. eigenvalues -- 2.31450 2.38769 2.40795 2.43291 2.43652 Alpha virt. eigenvalues -- 2.45537 2.46556 2.47903 2.49435 2.53354 Alpha virt. eigenvalues -- 2.61615 2.65556 2.67043 2.67452 2.71157 Alpha virt. eigenvalues -- 2.71235 2.73174 2.76834 2.80023 2.94405 Alpha virt. eigenvalues -- 2.99814 3.03127 3.03351 3.15006 3.19421 Alpha virt. eigenvalues -- 3.20223 3.21974 3.22346 3.23270 3.29895 Alpha virt. eigenvalues -- 3.31096 3.90479 3.97322 4.09730 4.30694 Alpha virt. eigenvalues -- 4.32288 4.33552 4.54454 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.953246 0.388590 0.387881 0.389954 -0.044242 -0.002683 2 H 0.388590 0.497748 -0.021644 -0.022773 0.003663 0.000029 3 H 0.387881 -0.021644 0.469175 -0.020524 -0.002683 0.002660 4 H 0.389954 -0.022773 -0.020524 0.490772 -0.003286 -0.000363 5 C -0.044242 0.003663 -0.002683 -0.003286 4.953267 0.387881 6 H -0.002683 0.000029 0.002660 -0.000363 0.387881 0.469169 7 H 0.003663 -0.000188 0.000029 0.000030 0.388588 -0.021643 8 H -0.003285 0.000030 -0.000363 0.003274 0.389952 -0.020524 9 C -0.043512 -0.002728 0.003516 -0.002942 -0.043516 0.003515 10 H 0.003738 0.000011 -0.000174 0.000032 -0.002932 0.000025 11 H -0.002931 0.003106 0.000025 -0.000404 0.003738 -0.000174 12 H -0.003012 -0.000379 -0.000007 0.002967 -0.003011 -0.000007 13 N 0.229817 -0.029743 -0.027987 -0.028144 0.229820 -0.027984 14 C -0.042356 -0.001304 -0.006127 0.003877 -0.042357 -0.006126 15 H -0.002918 0.003119 -0.000257 -0.000047 0.003579 0.000103 16 H 0.003578 0.000016 0.000103 -0.000144 -0.002918 -0.000257 17 C -0.005727 -0.001203 0.009688 0.000176 -0.005726 0.009686 18 N -0.001584 -0.000019 0.002228 0.000025 -0.001584 0.002227 7 8 9 10 11 12 1 C 0.003663 -0.003285 -0.043512 0.003738 -0.002931 -0.003012 2 H -0.000188 0.000030 -0.002728 0.000011 0.003106 -0.000379 3 H 0.000029 -0.000363 0.003516 -0.000174 0.000025 -0.000007 4 H 0.000030 0.003274 -0.002942 0.000032 -0.000404 0.002967 5 C 0.388588 0.389952 -0.043516 -0.002932 0.003738 -0.003011 6 H -0.021643 -0.020524 0.003515 0.000025 -0.000174 -0.000007 7 H 0.497751 -0.022773 -0.002728 0.003107 0.000011 -0.000379 8 H -0.022773 0.490769 -0.002942 -0.000404 0.000032 0.002967 9 C -0.002728 -0.002942 4.926299 0.389360 0.389359 0.391932 10 H 0.003107 -0.000404 0.389360 0.495957 -0.023094 -0.022245 11 H 0.000011 0.000032 0.389359 -0.023094 0.495949 -0.022245 12 H -0.000379 0.002967 0.391932 -0.022245 -0.022245 0.488279 13 N -0.029744 -0.028144 0.234962 -0.028729 -0.028727 -0.028047 14 C -0.001305 0.003877 -0.045874 -0.003097 -0.003098 0.003616 15 H 0.000016 -0.000144 -0.002245 -0.000470 0.003454 -0.000018 16 H 0.003120 -0.000047 -0.002246 0.003454 -0.000470 -0.000018 17 C -0.001203 0.000176 0.004181 0.000126 0.000126 -0.000216 18 N -0.000019 0.000025 -0.000043 0.000001 0.000001 0.000000 13 14 15 16 17 18 1 C 0.229817 -0.042356 -0.002918 0.003578 -0.005727 -0.001584 2 H -0.029743 -0.001304 0.003119 0.000016 -0.001203 -0.000019 3 H -0.027987 -0.006127 -0.000257 0.000103 0.009688 0.002228 4 H -0.028144 0.003877 -0.000047 -0.000144 0.000176 0.000025 5 C 0.229820 -0.042357 0.003579 -0.002918 -0.005726 -0.001584 6 H -0.027984 -0.006126 0.000103 -0.000257 0.009686 0.002227 7 H -0.029744 -0.001305 0.000016 0.003120 -0.001203 -0.000019 8 H -0.028144 0.003877 -0.000144 -0.000047 0.000176 0.000025 9 C 0.234962 -0.045874 -0.002245 -0.002246 0.004181 -0.000043 10 H -0.028729 -0.003097 -0.000470 0.003454 0.000126 0.000001 11 H -0.028727 -0.003098 0.003454 -0.000470 0.000126 0.000001 12 H -0.028047 0.003616 -0.000018 -0.000018 -0.000216 0.000000 13 N 6.853246 0.221238 -0.031021 -0.031021 -0.037540 -0.001096 14 C 0.221238 5.056397 0.386245 0.386245 0.258832 -0.080159 15 H -0.031021 0.386245 0.471656 -0.020931 -0.029259 -0.000374 16 H -0.031021 0.386245 -0.020931 0.471658 -0.029259 -0.000374 17 C -0.037540 0.258832 -0.029259 -0.029259 4.680700 0.792320 18 N -0.001096 -0.080159 -0.000374 -0.000374 0.792320 6.682900 Mulliken atomic charges: 1 1 C -0.208218 2 H 0.183668 3 H 0.204460 4 H 0.187521 5 C -0.208233 6 H 0.204464 7 H 0.183667 8 H 0.187524 9 C -0.194347 10 H 0.185335 11 H 0.185341 12 H 0.189824 13 N -0.411159 14 C -0.088522 15 H 0.219513 16 H 0.219512 17 C 0.354122 18 N -0.394474 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.367432 5 C 0.367423 9 C 0.366153 13 N -0.411159 14 C 0.350503 17 C 0.354122 18 N -0.394474 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 4080.7948 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 14.7322 Y= -19.7601 Z= 0.2825 Tot= 24.6492 Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.5098 YY= 34.3474 ZZ= -34.4693 XY= -58.2742 XZ= -0.3825 YZ= 2.1443 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.0472 YY= 30.8847 ZZ= -37.9319 XY= -58.2742 XZ= -0.3825 YZ= 2.1443 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -159.2289 YYY= 50.1188 ZZZ= 34.6426 XYY= 104.4807 XXY= -74.9141 XXZ= 7.0242 XZZ= -96.2214 YZZ= 94.4085 YYZ= 6.2373 XYZ= 8.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1457.2401 YYYY= -1299.8832 ZZZZ= -270.3423 XXXY= 340.2203 XXXZ= 70.0429 YYYX= 125.9713 YYYZ= -11.0075 ZZZX= 92.4436 ZZZY= -17.8698 XXYY= -75.4672 XXZZ= -347.2373 YYZZ= -400.7582 XXYZ= 21.4270 YYXZ= 10.6846 ZZXY= 273.8694 N-N= 3.159058041247D+02 E-N=-1.330070582472D+03 KE= 3.033943372784D+02 1\1\GINC-CX1-14-33-1\FOpt\RB3LYP\6-31G(d,p)\C5H11N2(1+)\SCAN-USER-1\21 -Jan-2013\0\\# opt=tight freq b3lyp/6-31g(d,p) nosymm geom=connectivit y integral=grid=ultrafine\\CN1\\1,1\C,3.4075423071,-2.8839331918,1.267 6491849\H,4.4978999374,-2.8856681344,1.2531929487\H,3.0316008607,-1.86 12893205,1.2831671907\H,3.0436673454,-3.4326559184,2.1359925643\C,1.38 69051385,-3.5983994169,0.030080287\H,1.0173794352,-2.5734880462,0.0495 09442\H,1.0362306553,-4.1097184854,-0.8669621322\H,1.0577677155,-4.134 8022,0.9197241705\C,3.4247860182,-4.9945661494,-0.0166868114\H,3.05350 01097,-5.4879306785,-0.9153851739\H,4.5149154202,-4.9713056052,-0.0203 23369\H,3.0671472235,-5.5182257821,0.8694985816\N,2.9006461744,-3.5772 466445,0.0209472418\C,3.4076394668,-2.8544555534,-1.224170859\H,4.5004 505195,-2.8913815145,-1.2098676818\H,3.0491096521,-3.4044743007,-2.098 673143\C,2.946642598,-1.4700269357,-1.270628031\N,2.5692684225,-0.3736 681224,-1.2873614102\\Version=EM64L-G09RevC.01\HF=-306.393762\RMSD=4.2 52e-09\RMSF=2.610e-07\Dipole=0.3811819,-2.1485052,0.6178552\Quadrupole =5.2393982,22.9620433,-28.2014415,-43.3254518,-0.2843957,1.5942511\PG= C01 [X(C5H11N2)]\\@ CHRISTMAS IS ON TOP OF A STEEP HILL. THE CLOSER YOU GET, THE STEEPER THE HILL IS. -- LINUS, OF PEANUTS Job cpu time: 0 days 0 hours 15 minutes 17.1 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 21 16:59:35 2013. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/7=10,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,15=1,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/7=10,10=4,30=1/3; 99//99; Structure from the checkpoint file: chk.chk --- CN1 --- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. C,0,3.4075423071,-2.8839331918,1.2676491849 H,0,4.4978999374,-2.8856681344,1.2531929487 H,0,3.0316008607,-1.8612893205,1.2831671907 H,0,3.0436673454,-3.4326559184,2.1359925643 C,0,1.3869051385,-3.5983994169,0.030080287 H,0,1.0173794352,-2.5734880462,0.049509442 H,0,1.0362306553,-4.1097184854,-0.8669621322 H,0,1.0577677155,-4.1348022,0.9197241705 C,0,3.4247860182,-4.9945661494,-0.0166868114 H,0,3.0535001097,-5.4879306785,-0.9153851739 H,0,4.5149154202,-4.9713056052,-0.020323369 H,0,3.0671472235,-5.5182257821,0.8694985816 N,0,2.9006461744,-3.5772466445,0.0209472418 C,0,3.4076394668,-2.8544555534,-1.224170859 H,0,4.5004505195,-2.8913815145,-1.2098676818 H,0,3.0491096521,-3.4044743007,-2.098673143 C,0,2.946642598,-1.4700269357,-1.270628031 N,0,2.5692684225,-0.3736681224,-1.2873614102 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0897 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0897 calculate D2E/DX2 analytically ! ! R4 R(1,13) 1.5139 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0897 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.0905 calculate D2E/DX2 analytically ! ! R7 R(5,8) 1.0897 calculate D2E/DX2 analytically ! ! R8 R(5,13) 1.5139 calculate D2E/DX2 analytically ! ! R9 R(9,10) 1.0904 calculate D2E/DX2 analytically ! ! R10 R(9,11) 1.0904 calculate D2E/DX2 analytically ! ! R11 R(9,12) 1.0897 calculate D2E/DX2 analytically ! ! R12 R(9,13) 1.5116 calculate D2E/DX2 analytically ! ! R13 R(13,14) 1.5264 calculate D2E/DX2 analytically ! ! R14 R(14,15) 1.0935 calculate D2E/DX2 analytically ! ! R15 R(14,16) 1.0935 calculate D2E/DX2 analytically ! ! R16 R(14,17) 1.4599 calculate D2E/DX2 analytically ! ! R17 R(17,18) 1.1596 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 110.283 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 110.0991 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 108.8537 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 110.2439 calculate D2E/DX2 analytically ! ! A5 A(3,1,13) 109.0266 calculate D2E/DX2 analytically ! ! A6 A(4,1,13) 108.288 calculate D2E/DX2 analytically ! ! A7 A(6,5,7) 110.2825 calculate D2E/DX2 analytically ! ! A8 A(6,5,8) 110.2428 calculate D2E/DX2 analytically ! ! A9 A(6,5,13) 109.0289 calculate D2E/DX2 analytically ! ! A10 A(7,5,8) 110.0989 calculate D2E/DX2 analytically ! ! A11 A(7,5,13) 108.8526 calculate D2E/DX2 analytically ! ! A12 A(8,5,13) 108.2885 calculate D2E/DX2 analytically ! ! A13 A(10,9,11) 110.3244 calculate D2E/DX2 analytically ! ! A14 A(10,9,12) 109.943 calculate D2E/DX2 analytically ! ! A15 A(10,9,13) 109.0686 calculate D2E/DX2 analytically ! ! A16 A(11,9,12) 109.943 calculate D2E/DX2 analytically ! ! A17 A(11,9,13) 109.0714 calculate D2E/DX2 analytically ! ! A18 A(12,9,13) 108.4533 calculate D2E/DX2 analytically ! ! A19 A(1,13,5) 109.6467 calculate D2E/DX2 analytically ! ! A20 A(1,13,9) 109.4998 calculate D2E/DX2 analytically ! ! A21 A(1,13,14) 110.1016 calculate D2E/DX2 analytically ! ! A22 A(5,13,9) 109.4968 calculate D2E/DX2 analytically ! ! A23 A(5,13,14) 110.0998 calculate D2E/DX2 analytically ! ! A24 A(9,13,14) 107.97 calculate D2E/DX2 analytically ! ! A25 A(13,14,15) 107.775 calculate D2E/DX2 analytically ! ! A26 A(13,14,16) 107.7745 calculate D2E/DX2 analytically ! ! A27 A(13,14,17) 111.7236 calculate D2E/DX2 analytically ! ! A28 A(15,14,16) 108.7309 calculate D2E/DX2 analytically ! ! A29 A(15,14,17) 110.3652 calculate D2E/DX2 analytically ! ! A30 A(16,14,17) 110.3645 calculate D2E/DX2 analytically ! ! A31 L(14,17,18,3,-1) 178.9932 calculate D2E/DX2 analytically ! ! A32 L(14,17,18,3,-2) 180.5678 calculate D2E/DX2 analytically ! ! D1 D(2,1,13,5) 179.3846 calculate D2E/DX2 analytically ! ! D2 D(2,1,13,9) 59.2277 calculate D2E/DX2 analytically ! ! D3 D(2,1,13,14) -59.3351 calculate D2E/DX2 analytically ! ! D4 D(3,1,13,5) -60.2684 calculate D2E/DX2 analytically ! ! D5 D(3,1,13,9) 179.5747 calculate D2E/DX2 analytically ! ! D6 D(3,1,13,14) 61.0119 calculate D2E/DX2 analytically ! ! D7 D(4,1,13,5) 59.6953 calculate D2E/DX2 analytically ! ! D8 D(4,1,13,9) -60.4616 calculate D2E/DX2 analytically ! ! D9 D(4,1,13,14) -179.0244 calculate D2E/DX2 analytically ! ! D10 D(6,5,13,1) 60.2708 calculate D2E/DX2 analytically ! ! D11 D(6,5,13,9) -179.5705 calculate D2E/DX2 analytically ! ! D12 D(6,5,13,14) -61.0106 calculate D2E/DX2 analytically ! ! D13 D(7,5,13,1) -179.382 calculate D2E/DX2 analytically ! ! D14 D(7,5,13,9) -59.2232 calculate D2E/DX2 analytically ! ! D15 D(7,5,13,14) 59.3366 calculate D2E/DX2 analytically ! ! D16 D(8,5,13,1) -59.6931 calculate D2E/DX2 analytically ! ! D17 D(8,5,13,9) 60.4656 calculate D2E/DX2 analytically ! ! D18 D(8,5,13,14) 179.0254 calculate D2E/DX2 analytically ! ! D19 D(10,9,13,1) 179.8472 calculate D2E/DX2 analytically ! ! D20 D(10,9,13,5) 59.5988 calculate D2E/DX2 analytically ! ! D21 D(10,9,13,14) -60.275 calculate D2E/DX2 analytically ! ! D22 D(11,9,13,1) -59.5989 calculate D2E/DX2 analytically ! ! D23 D(11,9,13,5) -179.8474 calculate D2E/DX2 analytically ! ! D24 D(11,9,13,14) 60.2788 calculate D2E/DX2 analytically ! ! D25 D(12,9,13,1) 60.125 calculate D2E/DX2 analytically ! ! D26 D(12,9,13,5) -60.1235 calculate D2E/DX2 analytically ! ! D27 D(12,9,13,14) -179.9973 calculate D2E/DX2 analytically ! ! D28 D(1,13,14,15) 60.9053 calculate D2E/DX2 analytically ! ! D29 D(1,13,14,16) 178.0923 calculate D2E/DX2 analytically ! ! D30 D(1,13,14,17) -60.5018 calculate D2E/DX2 analytically ! ! D31 D(5,13,14,15) -178.0854 calculate D2E/DX2 analytically ! ! D32 D(5,13,14,16) -60.8983 calculate D2E/DX2 analytically ! ! D33 D(5,13,14,17) 60.5075 calculate D2E/DX2 analytically ! ! D34 D(9,13,14,15) -58.5924 calculate D2E/DX2 analytically ! ! D35 D(9,13,14,16) 58.5946 calculate D2E/DX2 analytically ! ! D36 D(9,13,14,17) -179.9995 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.407542 -2.883933 1.267649 2 1 0 4.497900 -2.885668 1.253193 3 1 0 3.031601 -1.861289 1.283167 4 1 0 3.043667 -3.432656 2.135993 5 6 0 1.386905 -3.598399 0.030080 6 1 0 1.017379 -2.573488 0.049509 7 1 0 1.036231 -4.109718 -0.866962 8 1 0 1.057768 -4.134802 0.919724 9 6 0 3.424786 -4.994566 -0.016687 10 1 0 3.053500 -5.487931 -0.915385 11 1 0 4.514915 -4.971306 -0.020323 12 1 0 3.067147 -5.518226 0.869499 13 7 0 2.900646 -3.577247 0.020947 14 6 0 3.407639 -2.854456 -1.224171 15 1 0 4.500451 -2.891382 -1.209868 16 1 0 3.049110 -3.404474 -2.098673 17 6 0 2.946643 -1.470027 -1.270628 18 7 0 2.569268 -0.373668 -1.287361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090455 0.000000 3 H 1.089667 1.788934 0.000000 4 H 1.089735 1.786987 1.787918 0.000000 5 C 2.474876 3.417935 2.700519 2.684623 0.000000 6 H 2.700578 3.695989 2.467028 3.032725 1.089665 7 H 3.417928 4.239872 3.695943 3.675045 1.090461 8 H 2.684616 3.675057 3.032650 2.432307 1.089736 9 C 2.470746 2.685446 3.414914 2.686791 2.470714 10 H 3.416400 3.682498 4.241066 3.679016 2.691054 11 H 2.691147 2.443771 3.683953 3.030134 3.416410 12 H 2.685869 3.020701 3.680431 2.440115 2.685809 13 N 1.513900 2.132588 2.134211 2.124801 1.513916 14 C 2.491994 2.706838 2.722963 3.428920 2.491980 15 H 2.707876 2.463069 3.071454 3.689170 3.425129 16 H 3.425137 3.688246 3.717334 4.234763 2.707789 17 C 2.941838 3.283308 2.584990 3.932733 2.941869 18 N 3.678616 4.060071 3.005725 4.615389 3.678658 6 7 8 9 10 6 H 0.000000 7 H 1.788932 0.000000 8 H 1.787906 1.786992 0.000000 9 C 3.414910 2.685353 2.686789 0.000000 10 H 3.683855 2.443602 3.030104 1.090376 0.000000 11 H 4.241128 3.682442 3.679035 1.090384 1.789908 12 H 3.680409 3.020565 2.440080 1.089702 1.785193 13 N 2.134254 2.132593 2.124822 1.511600 2.133260 14 C 2.722967 2.706818 3.428917 2.457313 2.675062 15 H 3.717374 3.688190 4.234775 2.646530 2.987048 16 H 3.071344 2.462958 3.689112 2.646543 2.396034 17 C 2.585043 3.283381 3.932749 3.771388 4.034993 18 N 3.005793 4.060174 4.615408 4.868185 5.150585 11 12 13 14 15 11 H 0.000000 12 H 1.785200 0.000000 13 N 2.133300 2.124891 0.000000 14 C 2.675138 3.405152 1.526364 0.000000 15 H 2.396103 3.643958 2.131828 1.093528 0.000000 16 H 2.987153 3.643942 2.131826 1.093535 1.777535 17 C 4.035058 4.580674 2.471974 1.459904 2.106718 18 N 5.150650 5.600572 3.476262 2.619383 3.174012 16 17 18 16 H 0.000000 17 C 2.106714 0.000000 18 N 3.173998 1.159609 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): 4.4767023 1.7563955 1.7396834 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 315.9058041247 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 checkpoint file: chk.chk 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=85541725. SCF Done: E(RB3LYP) = -306.393761974 A.U. after 1 cycles Convg = 0.2906D-08 -V/T = 2.0099 Range of M.O.s used for correlation: 1 160 NBasis= 160 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 160 NOA= 27 NOB= 27 NVA= 133 NVB= 133 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83780491. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5. 54 vectors produced by pass 0 Test12= 6.30D-15 1.75D-09 XBig12= 5.44D+01 3.82D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 6.30D-15 1.75D-09 XBig12= 2.20D+01 1.67D+00. 54 vectors produced by pass 2 Test12= 6.30D-15 1.75D-09 XBig12= 7.06D-02 5.41D-02. 54 vectors produced by pass 3 Test12= 6.30D-15 1.75D-09 XBig12= 9.39D-05 1.29D-03. 54 vectors produced by pass 4 Test12= 6.30D-15 1.75D-09 XBig12= 8.94D-08 5.05D-05. 21 vectors produced by pass 5 Test12= 6.30D-15 1.75D-09 XBig12= 7.70D-11 1.96D-06. 3 vectors produced by pass 6 Test12= 6.30D-15 1.75D-09 XBig12= 6.44D-14 6.17D-08. Inverted reduced A of dimension 294 with in-core refinement. Isotropic polarizability for W= 0.000000 59.10 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.66835 -14.51515 -10.47139 -10.42987 -10.42456 Alpha occ. eigenvalues -- -10.42455 -10.40307 -1.21470 -1.07876 -0.97240 Alpha occ. eigenvalues -- -0.94005 -0.93739 -0.83533 -0.74401 -0.72367 Alpha occ. eigenvalues -- -0.71781 -0.66917 -0.65224 -0.61721 -0.60855 Alpha occ. eigenvalues -- -0.60036 -0.59333 -0.59176 -0.59113 -0.52554 Alpha occ. eigenvalues -- -0.50892 -0.50047 Alpha virt. eigenvalues -- -0.18182 -0.14117 -0.12381 -0.08298 -0.07808 Alpha virt. eigenvalues -- -0.07108 -0.06115 -0.04149 -0.03692 -0.03558 Alpha virt. eigenvalues -- -0.02098 -0.02023 -0.01672 0.00412 0.01292 Alpha virt. eigenvalues -- 0.02380 0.03356 0.03897 0.17189 0.27894 Alpha virt. eigenvalues -- 0.27958 0.28844 0.29389 0.34992 0.36061 Alpha virt. eigenvalues -- 0.39367 0.41895 0.44265 0.47140 0.49042 Alpha virt. eigenvalues -- 0.51999 0.52642 0.54753 0.57854 0.58818 Alpha virt. eigenvalues -- 0.60940 0.61922 0.63651 0.64206 0.66896 Alpha virt. eigenvalues -- 0.68195 0.68248 0.69545 0.71482 0.72655 Alpha virt. eigenvalues -- 0.73281 0.74516 0.77622 0.77826 0.80148 Alpha virt. eigenvalues -- 0.81859 0.82387 0.99768 1.02748 1.09795 Alpha virt. eigenvalues -- 1.24654 1.25283 1.26096 1.26315 1.29062 Alpha virt. eigenvalues -- 1.30691 1.34490 1.37104 1.45170 1.52359 Alpha virt. eigenvalues -- 1.55029 1.60006 1.60936 1.61380 1.63368 Alpha virt. eigenvalues -- 1.65756 1.66702 1.68696 1.68959 1.76404 Alpha virt. eigenvalues -- 1.77187 1.81552 1.82006 1.82651 1.83825 Alpha virt. eigenvalues -- 1.86019 1.86805 1.89076 1.89091 1.90518 Alpha virt. eigenvalues -- 1.90877 1.92030 1.94658 1.97167 2.07532 Alpha virt. eigenvalues -- 2.10269 2.11242 2.16831 2.20413 2.21350 Alpha virt. eigenvalues -- 2.31450 2.38769 2.40795 2.43291 2.43652 Alpha virt. eigenvalues -- 2.45537 2.46556 2.47903 2.49435 2.53354 Alpha virt. eigenvalues -- 2.61615 2.65556 2.67043 2.67452 2.71157 Alpha virt. eigenvalues -- 2.71235 2.73174 2.76834 2.80023 2.94405 Alpha virt. eigenvalues -- 2.99814 3.03127 3.03351 3.15006 3.19421 Alpha virt. eigenvalues -- 3.20223 3.21974 3.22346 3.23270 3.29895 Alpha virt. eigenvalues -- 3.31096 3.90479 3.97322 4.09730 4.30694 Alpha virt. eigenvalues -- 4.32288 4.33552 4.54454 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.953246 0.388590 0.387881 0.389954 -0.044242 -0.002683 2 H 0.388590 0.497748 -0.021644 -0.022773 0.003663 0.000029 3 H 0.387881 -0.021644 0.469175 -0.020524 -0.002683 0.002660 4 H 0.389954 -0.022773 -0.020524 0.490772 -0.003286 -0.000363 5 C -0.044242 0.003663 -0.002683 -0.003286 4.953268 0.387881 6 H -0.002683 0.000029 0.002660 -0.000363 0.387881 0.469169 7 H 0.003663 -0.000188 0.000029 0.000030 0.388588 -0.021643 8 H -0.003285 0.000030 -0.000363 0.003274 0.389952 -0.020524 9 C -0.043512 -0.002728 0.003516 -0.002942 -0.043516 0.003515 10 H 0.003738 0.000011 -0.000174 0.000032 -0.002932 0.000025 11 H -0.002931 0.003106 0.000025 -0.000404 0.003738 -0.000174 12 H -0.003012 -0.000379 -0.000007 0.002967 -0.003011 -0.000007 13 N 0.229817 -0.029743 -0.027987 -0.028144 0.229820 -0.027984 14 C -0.042356 -0.001304 -0.006127 0.003877 -0.042357 -0.006126 15 H -0.002918 0.003119 -0.000257 -0.000047 0.003579 0.000103 16 H 0.003578 0.000016 0.000103 -0.000144 -0.002918 -0.000257 17 C -0.005727 -0.001203 0.009688 0.000176 -0.005726 0.009686 18 N -0.001584 -0.000019 0.002228 0.000025 -0.001584 0.002227 7 8 9 10 11 12 1 C 0.003663 -0.003285 -0.043512 0.003738 -0.002931 -0.003012 2 H -0.000188 0.000030 -0.002728 0.000011 0.003106 -0.000379 3 H 0.000029 -0.000363 0.003516 -0.000174 0.000025 -0.000007 4 H 0.000030 0.003274 -0.002942 0.000032 -0.000404 0.002967 5 C 0.388588 0.389952 -0.043516 -0.002932 0.003738 -0.003011 6 H -0.021643 -0.020524 0.003515 0.000025 -0.000174 -0.000007 7 H 0.497751 -0.022773 -0.002728 0.003107 0.000011 -0.000379 8 H -0.022773 0.490769 -0.002942 -0.000404 0.000032 0.002967 9 C -0.002728 -0.002942 4.926300 0.389360 0.389359 0.391932 10 H 0.003107 -0.000404 0.389360 0.495957 -0.023094 -0.022245 11 H 0.000011 0.000032 0.389359 -0.023094 0.495949 -0.022245 12 H -0.000379 0.002967 0.391932 -0.022245 -0.022245 0.488279 13 N -0.029744 -0.028144 0.234962 -0.028729 -0.028727 -0.028047 14 C -0.001305 0.003877 -0.045874 -0.003097 -0.003098 0.003616 15 H 0.000016 -0.000144 -0.002245 -0.000470 0.003454 -0.000018 16 H 0.003120 -0.000047 -0.002246 0.003454 -0.000470 -0.000018 17 C -0.001203 0.000176 0.004181 0.000126 0.000126 -0.000216 18 N -0.000019 0.000025 -0.000043 0.000001 0.000001 0.000000 13 14 15 16 17 18 1 C 0.229817 -0.042356 -0.002918 0.003578 -0.005727 -0.001584 2 H -0.029743 -0.001304 0.003119 0.000016 -0.001203 -0.000019 3 H -0.027987 -0.006127 -0.000257 0.000103 0.009688 0.002228 4 H -0.028144 0.003877 -0.000047 -0.000144 0.000176 0.000025 5 C 0.229820 -0.042357 0.003579 -0.002918 -0.005726 -0.001584 6 H -0.027984 -0.006126 0.000103 -0.000257 0.009686 0.002227 7 H -0.029744 -0.001305 0.000016 0.003120 -0.001203 -0.000019 8 H -0.028144 0.003877 -0.000144 -0.000047 0.000176 0.000025 9 C 0.234962 -0.045874 -0.002245 -0.002246 0.004181 -0.000043 10 H -0.028729 -0.003097 -0.000470 0.003454 0.000126 0.000001 11 H -0.028727 -0.003098 0.003454 -0.000470 0.000126 0.000001 12 H -0.028047 0.003616 -0.000018 -0.000018 -0.000216 0.000000 13 N 6.853246 0.221238 -0.031021 -0.031021 -0.037540 -0.001096 14 C 0.221238 5.056397 0.386245 0.386245 0.258832 -0.080159 15 H -0.031021 0.386245 0.471656 -0.020931 -0.029259 -0.000374 16 H -0.031021 0.386245 -0.020931 0.471658 -0.029259 -0.000374 17 C -0.037540 0.258832 -0.029259 -0.029259 4.680701 0.792320 18 N -0.001096 -0.080159 -0.000374 -0.000374 0.792320 6.682899 Mulliken atomic charges: 1 1 C -0.208218 2 H 0.183668 3 H 0.204460 4 H 0.187521 5 C -0.208233 6 H 0.204464 7 H 0.183667 8 H 0.187524 9 C -0.194347 10 H 0.185335 11 H 0.185342 12 H 0.189824 13 N -0.411159 14 C -0.088522 15 H 0.219513 16 H 0.219512 17 C 0.354121 18 N -0.394473 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.367432 5 C 0.367423 9 C 0.366153 13 N -0.411159 14 C 0.350503 17 C 0.354121 18 N -0.394473 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 APT atomic charges: 1 1 C 0.163500 2 H 0.053179 3 H 0.072385 4 H 0.059291 5 C 0.163498 6 H 0.072389 7 H 0.053178 8 H 0.059290 9 C 0.196379 10 H 0.054111 11 H 0.054116 12 H 0.057163 13 N -0.362197 14 C 0.364647 15 H 0.057256 16 H 0.057253 17 C -0.058241 18 N -0.117196 Sum of APT charges= 1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.348354 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 C 0.348355 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.361769 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 N -0.362197 14 C 0.479156 15 H 0.000000 16 H 0.000000 17 C -0.058241 18 N -0.117196 Sum of APT charges= 1.00000 Electronic spatial extent (au): = 4080.7949 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 14.7322 Y= -19.7601 Z= 0.2825 Tot= 24.6492 Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.5098 YY= 34.3473 ZZ= -34.4693 XY= -58.2742 XZ= -0.3825 YZ= 2.1443 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.0472 YY= 30.8847 ZZ= -37.9319 XY= -58.2742 XZ= -0.3825 YZ= 2.1443 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -159.2290 YYY= 50.1188 ZZZ= 34.6426 XYY= 104.4807 XXY= -74.9140 XXZ= 7.0242 XZZ= -96.2214 YZZ= 94.4085 YYZ= 6.2373 XYZ= 8.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1457.2402 YYYY= -1299.8834 ZZZZ= -270.3423 XXXY= 340.2204 XXXZ= 70.0430 YYYX= 125.9715 YYYZ= -11.0075 ZZZX= 92.4437 ZZZY= -17.8699 XXYY= -75.4674 XXZZ= -347.2373 YYZZ= -400.7582 XXYZ= 21.4269 YYXZ= 10.6847 ZZXY= 273.8694 N-N= 3.159058041247D+02 E-N=-1.330070581597D+03 KE= 3.033943363243D+02 Exact polarizability: 53.462 -3.770 69.800 0.338 -3.926 54.051 Approx polarizability: 75.954 -10.010 104.885 -0.088 -2.431 73.908 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.9042 -2.0431 -0.0010 -0.0009 -0.0009 5.0633 Low frequencies --- 91.6470 153.9751 211.4258 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 91.6469 153.9751 211.4255 Red. masses -- 3.0684 5.3733 1.0713 Frc consts -- 0.0152 0.0751 0.0282 IR Inten -- 6.1779 8.5430 0.3746 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.12 0.09 0.04 0.15 -0.13 0.02 -0.02 0.01 2 1 0.07 -0.32 0.17 0.04 0.07 -0.10 0.02 0.24 -0.15 3 1 0.26 -0.05 0.09 0.11 0.18 -0.27 -0.22 -0.11 0.18 4 1 -0.10 -0.07 0.04 -0.03 0.28 -0.08 0.28 -0.21 0.00 5 6 0.04 0.16 -0.02 0.03 0.15 -0.14 0.00 0.03 0.01 6 1 0.13 0.19 0.15 0.10 0.17 -0.27 0.02 0.04 -0.30 7 1 0.01 0.35 -0.12 0.04 0.07 -0.10 0.00 -0.24 0.16 8 1 -0.03 0.03 -0.12 -0.05 0.27 -0.09 -0.01 0.31 0.17 9 6 -0.10 -0.03 -0.06 -0.07 0.00 0.12 -0.02 -0.01 -0.01 10 1 -0.21 0.03 -0.05 -0.07 -0.09 0.17 0.26 0.12 -0.20 11 1 -0.10 -0.14 -0.14 -0.07 -0.09 0.17 -0.02 -0.04 0.34 12 1 -0.09 -0.03 -0.05 -0.15 0.13 0.17 -0.32 -0.12 -0.20 13 7 0.04 0.02 0.03 0.03 0.03 -0.07 0.00 0.00 0.00 14 6 0.16 0.06 0.10 0.10 -0.09 -0.12 0.01 0.00 0.01 15 1 0.16 0.18 0.26 0.10 -0.11 -0.09 0.01 -0.02 0.00 16 1 0.35 0.00 0.05 0.09 -0.11 -0.10 -0.01 0.02 0.01 17 6 -0.02 -0.01 -0.01 0.06 -0.10 -0.04 0.02 0.01 0.01 18 7 -0.21 -0.07 -0.13 -0.17 -0.18 0.38 -0.04 -0.01 -0.02 4 5 6 A A A Frequencies -- 284.7473 285.8141 328.0194 Red. masses -- 1.0425 1.0472 2.9735 Frc consts -- 0.0498 0.0504 0.1885 IR Inten -- 0.0861 0.0604 0.7235 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.01 0.02 0.00 0.15 -0.02 -0.08 2 1 0.01 -0.18 0.09 -0.02 0.41 -0.20 0.15 0.00 -0.26 3 1 0.18 0.07 -0.11 -0.37 -0.11 0.20 0.14 -0.03 -0.03 4 1 -0.15 0.13 0.00 0.34 -0.22 -0.01 0.31 -0.02 -0.02 5 6 0.00 0.00 0.02 0.00 0.02 0.00 0.03 -0.07 -0.16 6 1 0.01 0.00 0.30 0.01 0.02 0.38 -0.01 -0.08 -0.13 7 1 -0.01 0.25 -0.12 -0.02 0.36 -0.18 0.17 0.00 -0.25 8 1 0.01 -0.24 -0.13 0.00 -0.30 -0.19 -0.08 -0.16 -0.25 9 6 0.02 0.01 0.01 -0.01 0.01 0.00 -0.09 -0.10 0.20 10 1 0.39 0.14 -0.21 -0.04 0.00 0.02 -0.09 -0.22 0.26 11 1 0.02 0.01 0.46 -0.01 0.01 -0.04 -0.08 -0.22 0.27 12 1 -0.35 -0.12 -0.21 0.03 0.02 0.02 -0.20 0.10 0.27 13 7 0.00 0.00 0.00 0.00 0.01 0.00 0.02 -0.04 -0.02 14 6 -0.03 -0.01 -0.02 0.01 -0.02 0.00 -0.04 0.06 0.02 15 1 -0.03 -0.02 -0.06 0.01 -0.03 0.01 -0.03 0.13 -0.02 16 1 -0.07 -0.02 0.00 0.02 -0.03 0.00 -0.03 0.13 -0.02 17 6 -0.02 -0.01 -0.01 0.02 -0.02 -0.01 -0.11 0.07 0.13 18 7 0.01 0.00 0.01 0.00 -0.03 0.01 0.00 0.11 -0.06 7 8 9 A A A Frequencies -- 352.3981 378.0700 416.8553 Red. masses -- 2.8641 2.6729 3.5630 Frc consts -- 0.2096 0.2251 0.3648 IR Inten -- 0.0364 0.0470 0.3610 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.16 -0.12 0.01 0.05 -0.01 0.00 0.15 -0.07 2 1 0.00 0.15 -0.14 0.01 0.12 -0.05 0.00 0.19 -0.11 3 1 0.01 0.17 -0.31 -0.05 0.03 -0.04 -0.03 0.14 -0.29 4 1 0.01 0.33 -0.01 0.08 0.06 0.02 0.04 0.32 0.05 5 6 -0.03 -0.17 0.10 0.02 -0.04 0.03 -0.01 0.14 -0.08 6 1 -0.17 -0.22 0.21 -0.04 -0.06 -0.01 0.18 0.21 -0.16 7 1 -0.05 -0.17 0.12 0.02 -0.11 0.07 0.00 0.19 -0.11 8 1 0.16 -0.27 0.11 0.07 -0.01 0.07 -0.21 0.23 -0.10 9 6 -0.13 -0.04 -0.08 -0.06 -0.02 -0.04 0.09 -0.04 -0.13 10 1 -0.16 0.07 -0.13 -0.06 0.06 -0.09 0.09 0.08 -0.20 11 1 -0.12 -0.17 -0.05 -0.06 -0.11 0.01 0.09 0.08 -0.20 12 1 -0.21 -0.08 -0.13 -0.15 -0.05 -0.09 0.20 -0.21 -0.19 13 7 -0.02 -0.01 -0.01 0.01 0.00 0.01 0.00 -0.07 0.04 14 6 0.11 0.04 0.07 0.08 0.03 0.05 -0.05 -0.07 0.13 15 1 0.10 -0.03 0.21 0.10 0.44 0.40 -0.05 0.00 0.09 16 1 0.19 0.14 -0.03 0.57 -0.20 0.00 -0.05 0.00 0.08 17 6 0.16 0.06 0.10 -0.26 -0.09 -0.16 -0.12 -0.12 0.27 18 7 -0.06 -0.02 -0.04 0.13 0.05 0.08 0.06 -0.07 -0.06 10 11 12 A A A Frequencies -- 435.6186 443.3616 570.7568 Red. masses -- 2.6578 2.2924 4.0914 Frc consts -- 0.2972 0.2655 0.7853 IR Inten -- 0.9309 0.0327 1.7404 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.01 0.06 -0.02 0.10 0.15 -0.03 -0.07 -0.03 2 1 0.17 -0.15 -0.18 -0.02 0.18 0.28 -0.03 -0.14 0.09 3 1 0.33 0.07 0.18 -0.12 0.06 0.07 0.01 -0.06 0.20 4 1 0.29 0.01 0.11 -0.10 0.08 0.10 -0.15 -0.28 -0.21 5 6 -0.11 -0.09 -0.12 0.16 -0.05 -0.06 0.07 -0.03 0.03 6 1 -0.29 -0.15 -0.20 0.05 -0.09 -0.11 -0.14 -0.11 0.11 7 1 0.16 -0.16 -0.19 0.31 -0.08 -0.10 0.00 -0.13 0.12 8 1 -0.19 -0.16 -0.19 0.08 -0.08 -0.11 0.36 -0.10 0.10 9 6 -0.02 0.16 -0.05 -0.12 -0.04 -0.07 -0.10 0.25 0.02 10 1 -0.01 0.24 -0.10 -0.30 0.15 -0.10 -0.09 0.14 0.08 11 1 -0.03 0.23 -0.11 -0.11 -0.30 -0.15 -0.10 0.13 0.08 12 1 0.06 0.02 -0.11 -0.20 -0.07 -0.12 -0.17 0.37 0.07 13 7 -0.09 0.09 0.09 0.12 0.04 0.07 0.04 0.14 -0.14 14 6 -0.03 -0.04 0.08 -0.07 -0.02 -0.04 0.06 -0.01 -0.09 15 1 -0.04 -0.10 0.11 -0.07 -0.10 -0.34 0.07 0.07 -0.12 16 1 -0.03 -0.10 0.11 -0.35 -0.04 0.08 0.04 0.06 -0.13 17 6 0.05 -0.05 -0.05 -0.03 -0.01 -0.02 -0.11 -0.15 0.27 18 7 0.01 -0.07 0.02 0.00 0.00 0.00 0.07 -0.12 -0.05 13 14 15 A A A Frequencies -- 745.7310 895.2275 911.6804 Red. masses -- 4.2058 3.2350 2.6637 Frc consts -- 1.3780 1.5275 1.3044 IR Inten -- 0.2523 28.0679 19.5210 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.13 -0.23 0.03 0.06 0.02 0.04 0.09 0.16 2 1 -0.10 -0.11 -0.26 0.03 -0.02 0.16 0.03 -0.05 -0.05 3 1 -0.07 -0.12 -0.26 0.06 0.07 0.28 0.11 0.12 0.18 4 1 -0.04 -0.04 -0.16 -0.12 -0.20 -0.22 0.09 0.04 0.15 5 6 0.28 0.01 0.00 -0.05 0.04 -0.03 0.19 -0.01 -0.02 6 1 0.29 0.01 -0.03 -0.28 -0.05 0.07 0.24 0.00 0.03 7 1 0.30 0.03 -0.02 -0.13 -0.08 0.06 -0.05 0.04 0.04 8 1 0.16 0.03 -0.03 0.32 -0.05 0.05 0.17 0.05 0.01 9 6 -0.06 0.14 0.01 0.08 -0.17 -0.04 -0.04 -0.01 -0.02 10 1 -0.06 0.15 0.01 0.04 -0.32 0.06 0.16 -0.24 0.01 11 1 -0.06 0.15 0.01 0.09 -0.31 0.10 -0.05 0.28 0.05 12 1 -0.05 0.14 0.01 -0.14 0.22 0.09 0.07 0.02 0.04 13 7 -0.02 -0.01 0.04 0.05 0.18 -0.18 -0.17 -0.06 -0.11 14 6 -0.14 -0.04 0.26 -0.14 0.02 0.22 -0.12 -0.04 -0.07 15 1 -0.15 -0.13 0.27 -0.14 0.04 0.13 -0.12 0.10 0.47 16 1 -0.11 -0.11 0.29 -0.08 0.07 0.17 0.39 -0.01 -0.30 17 6 0.05 0.03 -0.10 0.04 -0.03 -0.04 0.05 0.02 0.03 18 7 -0.02 0.01 0.02 0.02 -0.07 0.01 -0.01 0.00 -0.01 16 17 18 A A A Frequencies -- 963.2436 990.4219 1008.2223 Red. masses -- 2.9032 2.9482 1.5840 Frc consts -- 1.5871 1.7039 0.9487 IR Inten -- 14.4224 20.3592 2.1763 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.01 0.09 0.02 -0.03 0.03 0.02 -0.01 -0.06 2 1 0.09 0.25 0.31 0.02 0.12 0.02 0.03 0.04 0.23 3 1 -0.17 -0.08 -0.23 -0.09 -0.06 -0.24 -0.09 -0.05 0.06 4 1 -0.08 0.08 0.05 0.03 0.18 0.17 -0.15 -0.14 -0.22 5 6 -0.11 -0.05 -0.03 -0.02 -0.04 0.01 -0.05 0.00 0.04 6 1 0.28 0.08 0.05 0.26 0.06 -0.03 0.00 0.02 -0.12 7 1 -0.40 0.08 0.01 -0.09 0.09 -0.04 0.22 0.04 -0.08 8 1 -0.05 0.09 0.07 -0.23 0.08 0.01 -0.30 -0.02 -0.06 9 6 -0.04 0.18 -0.04 -0.02 0.06 -0.01 0.04 0.01 0.02 10 1 -0.03 -0.08 0.09 -0.03 -0.07 0.07 -0.14 0.20 -0.01 11 1 -0.03 -0.07 0.10 -0.01 -0.06 0.08 0.04 -0.23 -0.05 12 1 -0.18 0.42 0.04 -0.10 0.21 0.05 -0.09 -0.03 -0.05 13 7 0.13 -0.15 -0.13 0.03 -0.10 0.01 0.07 0.03 0.04 14 6 -0.01 -0.14 0.10 -0.11 0.30 0.01 -0.13 -0.05 -0.08 15 1 -0.01 -0.16 0.05 -0.10 0.46 -0.10 -0.12 0.30 0.38 16 1 0.04 -0.14 0.08 -0.10 0.46 -0.10 0.41 -0.19 -0.20 17 6 0.00 0.05 -0.02 0.06 -0.09 -0.05 0.07 0.02 0.04 18 7 -0.03 0.08 0.00 0.05 -0.17 0.01 -0.01 0.00 -0.01 19 20 21 A A A Frequencies -- 1077.8845 1139.5759 1139.9662 Red. masses -- 1.1928 1.3170 1.3262 Frc consts -- 0.8165 1.0077 1.0154 IR Inten -- 0.0080 0.1663 1.0061 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.04 0.00 -0.04 -0.08 0.04 -0.05 -0.02 0.02 2 1 0.07 0.26 0.28 -0.05 0.06 -0.27 -0.05 -0.05 -0.22 3 1 -0.22 -0.14 -0.27 0.03 -0.05 -0.32 0.09 0.03 -0.04 4 1 -0.14 0.10 0.00 0.19 0.28 0.37 0.12 0.10 0.16 5 6 0.00 0.06 0.04 -0.02 0.06 -0.06 0.01 -0.01 0.07 6 1 -0.36 -0.06 -0.09 -0.27 -0.04 0.14 0.07 0.01 -0.14 7 1 0.38 -0.10 -0.01 -0.14 -0.14 0.10 0.27 0.08 -0.08 8 1 0.00 -0.15 -0.09 0.42 -0.04 0.03 -0.35 -0.01 -0.06 9 6 -0.06 -0.02 -0.04 0.03 0.01 0.00 0.06 0.00 -0.10 10 1 0.23 -0.31 0.00 -0.06 0.03 0.02 -0.05 -0.34 0.13 11 1 -0.07 0.37 0.10 0.03 -0.13 0.01 0.07 -0.28 0.21 12 1 0.15 0.05 0.09 -0.06 0.06 -0.01 -0.22 0.51 0.08 13 7 0.00 0.00 0.00 0.04 0.02 0.03 -0.03 0.04 0.01 14 6 0.00 0.00 0.00 -0.05 -0.02 -0.04 0.03 -0.01 -0.03 15 1 0.00 0.00 0.01 -0.04 0.29 0.00 0.03 -0.16 0.05 16 1 0.01 0.00 -0.01 0.13 -0.29 0.06 -0.01 -0.08 0.03 17 6 0.00 0.00 0.00 0.04 0.01 0.03 -0.02 0.00 0.02 18 7 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 22 23 24 A A A Frequencies -- 1222.0918 1259.3230 1295.5910 Red. masses -- 1.2972 1.8146 1.9415 Frc consts -- 1.1415 1.6955 1.9201 IR Inten -- 0.0179 1.1307 0.3112 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 0.03 -0.08 0.07 0.03 -0.03 -0.07 0.07 2 1 0.04 0.14 0.07 -0.09 -0.32 -0.30 -0.04 0.15 -0.25 3 1 -0.10 -0.08 -0.19 0.23 0.19 0.21 0.09 -0.02 -0.30 4 1 -0.06 0.10 0.07 0.21 -0.17 0.00 0.10 0.20 0.29 5 6 0.02 0.05 0.01 -0.03 0.09 0.06 -0.01 -0.06 0.08 6 1 -0.23 -0.03 -0.02 -0.34 -0.02 -0.14 0.22 0.03 -0.22 7 1 0.14 -0.08 0.03 0.42 -0.14 0.02 0.15 0.21 -0.14 8 1 0.09 -0.09 -0.06 0.01 -0.24 -0.13 -0.37 0.04 0.01 9 6 0.08 0.03 0.05 -0.02 0.05 0.01 -0.04 -0.04 0.08 10 1 -0.22 0.30 0.03 0.03 0.03 0.00 0.10 0.24 -0.13 11 1 0.09 -0.35 -0.11 -0.02 0.01 -0.04 -0.04 0.19 -0.22 12 1 -0.16 -0.06 -0.10 0.02 -0.03 -0.02 0.12 -0.31 -0.02 13 7 -0.07 -0.02 -0.04 0.09 -0.14 -0.06 0.06 0.12 -0.16 14 6 0.01 0.00 0.01 -0.02 -0.03 0.05 -0.01 -0.03 0.04 15 1 -0.02 -0.42 0.23 0.00 0.18 -0.15 -0.01 0.01 -0.06 16 1 -0.02 0.41 -0.25 0.04 0.20 -0.12 0.05 0.03 -0.03 17 6 -0.03 -0.01 -0.02 0.01 0.01 -0.02 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1332.9471 1395.1881 1453.8212 Red. masses -- 1.4925 1.3768 1.1410 Frc consts -- 1.5624 1.5791 1.4209 IR Inten -- 3.3778 7.7967 8.3905 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 -0.02 -0.01 0.02 0.00 -0.02 -0.03 -0.06 2 1 -0.05 -0.03 -0.08 -0.01 -0.04 0.02 -0.01 0.19 0.36 3 1 0.14 0.05 0.02 0.05 0.04 0.04 0.17 0.04 0.39 4 1 0.14 0.01 0.09 0.08 -0.02 0.02 0.17 0.30 0.24 5 6 -0.04 -0.02 -0.04 0.00 0.02 0.01 -0.07 0.00 0.01 6 1 0.09 0.03 0.12 -0.07 0.00 -0.03 0.37 0.15 -0.04 7 1 -0.09 -0.02 -0.01 0.01 -0.03 0.03 0.36 -0.05 -0.12 8 1 0.12 0.08 0.08 -0.03 -0.06 -0.05 0.37 -0.10 0.10 9 6 -0.05 -0.02 -0.03 -0.02 0.03 0.02 0.01 0.00 0.00 10 1 0.15 -0.12 -0.06 0.11 -0.05 0.01 -0.03 0.03 0.00 11 1 -0.05 0.16 0.11 -0.02 -0.10 -0.07 0.00 0.01 -0.02 12 1 0.18 0.06 0.11 0.09 -0.17 -0.05 -0.04 0.01 -0.01 13 7 0.13 0.05 0.08 0.04 -0.04 -0.05 -0.03 -0.01 -0.02 14 6 -0.04 -0.01 -0.02 -0.02 0.14 -0.05 0.00 0.00 0.00 15 1 -0.06 -0.44 0.39 -0.05 -0.52 0.40 0.00 0.02 -0.03 16 1 0.09 0.45 -0.37 -0.06 -0.52 0.39 -0.01 -0.03 0.03 17 6 -0.02 -0.01 -0.02 -0.01 -0.01 0.02 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1454.9348 1475.4680 1484.6357 Red. masses -- 1.1436 1.0919 1.0426 Frc consts -- 1.4263 1.4005 1.3540 IR Inten -- 8.4284 2.7133 0.1801 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.03 -0.01 0.00 -0.01 -0.02 0.02 -0.01 2 1 -0.01 0.07 0.20 0.00 -0.06 0.13 -0.01 -0.17 0.30 3 1 0.12 0.04 0.20 -0.03 -0.01 -0.01 -0.01 0.02 -0.25 4 1 0.14 0.13 0.13 0.14 0.02 0.07 0.38 -0.19 0.03 5 6 0.05 0.01 0.00 0.01 0.01 0.00 0.00 -0.03 -0.01 6 1 -0.26 -0.10 0.00 0.02 0.01 0.02 -0.20 -0.10 0.13 7 1 -0.23 0.01 0.10 -0.08 -0.09 0.09 0.15 0.23 -0.21 8 1 -0.25 0.01 -0.10 -0.11 -0.07 -0.09 0.05 0.35 0.24 9 6 0.02 -0.08 0.00 -0.02 0.02 0.02 0.02 0.01 0.02 10 1 -0.19 0.38 -0.14 0.26 -0.08 -0.05 -0.06 -0.19 0.15 11 1 0.00 0.45 -0.02 -0.01 -0.17 -0.21 0.01 0.17 -0.18 12 1 -0.22 0.36 0.15 -0.01 0.01 0.01 -0.30 -0.11 -0.19 13 7 0.02 -0.03 -0.01 0.00 0.02 -0.01 0.00 0.00 0.00 14 6 0.00 0.01 -0.01 0.04 -0.06 -0.03 0.00 0.00 0.00 15 1 0.00 -0.03 0.07 0.04 0.38 0.48 0.00 -0.01 0.01 16 1 -0.05 -0.04 0.04 -0.58 0.16 0.10 0.00 0.01 0.00 17 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1495.2625 1495.9524 1502.5383 Red. masses -- 1.0600 1.0398 1.1345 Frc consts -- 1.3964 1.3709 1.5090 IR Inten -- 3.3588 0.3233 2.5662 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.01 -0.02 -0.02 0.02 -0.01 -0.03 -0.05 2 1 -0.01 0.27 0.11 -0.01 0.42 -0.06 -0.01 0.09 0.13 3 1 0.29 0.10 0.01 0.41 0.14 -0.10 0.04 -0.01 0.37 4 1 0.05 -0.05 0.00 -0.10 -0.19 -0.14 0.01 0.31 0.18 5 6 0.03 0.00 0.02 0.00 0.02 -0.03 0.06 -0.01 -0.01 6 1 -0.14 -0.06 -0.24 0.13 0.05 0.44 -0.31 -0.14 0.16 7 1 -0.20 0.18 -0.01 0.16 -0.38 0.14 -0.15 0.04 0.05 8 1 -0.01 -0.06 -0.03 -0.24 0.07 -0.07 -0.30 0.20 -0.01 9 6 0.01 0.03 -0.03 0.01 0.00 0.01 -0.03 0.05 0.01 10 1 -0.39 -0.12 0.22 -0.02 -0.10 0.07 0.27 -0.22 0.03 11 1 0.01 0.02 0.46 0.00 0.09 -0.11 -0.01 -0.32 -0.14 12 1 0.21 -0.33 -0.15 -0.16 -0.05 -0.09 0.09 -0.15 -0.06 13 7 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.01 -0.02 0.00 0.00 0.00 0.00 -0.01 -0.01 0.03 15 1 0.01 0.11 0.11 0.00 0.01 -0.02 -0.01 -0.04 -0.23 16 1 -0.15 0.06 0.02 0.00 -0.02 0.02 0.21 0.04 -0.10 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1519.1729 1520.4525 1532.5173 Red. masses -- 1.0526 1.0570 1.0568 Frc consts -- 1.4313 1.4397 1.4623 IR Inten -- 34.4827 46.7043 60.6941 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 -0.02 0.01 -0.02 0.02 0.01 -0.01 2 1 0.00 0.04 0.20 -0.01 -0.17 0.38 0.01 -0.34 -0.03 3 1 0.13 0.06 -0.20 -0.03 0.00 -0.25 -0.36 -0.13 0.11 4 1 0.20 -0.18 -0.03 0.42 -0.16 0.07 0.04 0.21 0.14 5 6 0.00 -0.01 -0.01 0.01 0.03 0.01 -0.01 0.01 -0.02 6 1 -0.09 -0.04 0.21 0.21 0.09 -0.11 0.09 0.03 0.39 7 1 0.18 0.02 -0.09 -0.23 -0.24 0.24 0.18 -0.28 0.08 8 1 -0.04 0.24 0.12 -0.12 -0.35 -0.27 -0.23 0.12 -0.02 9 6 -0.03 -0.01 -0.02 0.00 0.00 0.00 0.01 0.00 -0.02 10 1 0.08 0.33 -0.23 0.03 -0.05 0.02 -0.33 0.01 0.12 11 1 -0.01 -0.31 0.27 0.00 -0.06 0.00 0.00 0.13 0.32 12 1 0.45 0.16 0.28 0.03 -0.05 -0.02 0.12 -0.19 -0.08 13 7 -0.04 -0.01 -0.02 -0.02 0.04 0.01 0.02 0.02 -0.04 14 6 0.00 0.00 0.00 -0.01 0.00 0.02 0.00 -0.01 0.00 15 1 0.01 0.05 -0.05 -0.01 -0.08 -0.21 0.00 0.03 0.07 16 1 -0.01 -0.05 0.04 0.21 -0.01 -0.07 -0.07 0.00 0.03 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 2384.6073 3086.9976 3089.1938 Red. masses -- 12.6092 1.0420 1.0428 Frc consts -- 42.2447 5.8506 5.8635 IR Inten -- 7.6476 0.7110 0.0972 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 2 1 0.00 0.00 0.00 0.06 0.00 0.00 -0.25 0.00 0.01 3 1 0.00 0.00 0.00 -0.02 0.04 0.00 0.07 -0.20 0.00 4 1 0.00 0.00 0.00 -0.02 -0.03 0.04 0.08 0.11 -0.17 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 6 1 0.00 0.00 0.00 -0.02 0.05 0.00 0.07 -0.22 0.00 7 1 0.00 0.00 0.00 -0.02 -0.03 -0.05 0.08 0.13 0.23 8 1 0.00 0.00 0.00 -0.02 -0.03 0.05 0.07 0.12 -0.20 9 6 0.00 0.00 0.00 0.01 -0.03 0.00 -0.01 0.02 0.00 10 1 0.00 0.00 0.00 0.16 0.20 0.38 -0.09 -0.12 -0.22 11 1 0.00 0.00 0.00 -0.46 -0.02 0.00 0.27 0.01 0.00 12 1 0.00 0.00 0.00 0.14 0.19 -0.34 -0.09 -0.12 0.21 13 7 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.03 0.10 0.00 -0.02 0.02 0.03 -0.03 0.02 0.03 15 1 -0.01 0.06 0.01 0.44 -0.02 0.02 0.47 -0.01 0.02 16 1 -0.03 0.05 0.00 -0.15 -0.23 -0.35 -0.16 -0.24 -0.37 17 6 0.26 -0.76 0.02 0.00 0.00 0.00 0.00 0.00 0.00 18 7 -0.19 0.55 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3089.7192 3096.2568 3144.3717 Red. masses -- 1.0302 1.0360 1.1090 Frc consts -- 5.7942 5.8517 6.4601 IR Inten -- 0.4441 0.3140 2.1383 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.03 -0.01 -0.01 -0.02 0.00 0.00 0.00 2 1 0.43 0.00 -0.01 0.35 0.00 -0.01 -0.01 0.00 0.00 3 1 -0.14 0.37 0.00 -0.11 0.30 0.00 0.00 0.01 0.00 4 1 -0.14 -0.21 0.32 -0.11 -0.16 0.25 0.00 -0.01 0.02 5 6 -0.03 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 6 1 0.13 -0.37 -0.01 -0.10 0.30 0.01 0.00 -0.01 0.00 7 1 0.13 0.20 0.35 -0.11 -0.16 -0.29 0.00 0.00 -0.01 8 1 0.11 0.19 -0.33 -0.09 -0.16 0.26 0.01 0.01 -0.01 9 6 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 -0.09 -0.12 -0.23 -0.01 -0.01 -0.02 11 1 -0.02 0.00 0.00 0.27 0.01 0.00 -0.03 0.00 0.00 12 1 0.00 0.00 -0.01 -0.08 -0.12 0.20 0.00 0.00 0.00 13 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 -0.01 0.01 0.02 -0.08 -0.03 -0.05 15 1 -0.02 0.00 0.00 0.26 -0.01 0.01 0.70 -0.03 0.01 16 1 0.00 0.00 0.00 -0.09 -0.13 -0.21 0.23 0.36 0.56 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 3188.9127 3191.8450 3192.4054 Red. masses -- 1.1093 1.1098 1.1092 Frc consts -- 6.6466 6.6619 6.6603 IR Inten -- 0.0068 0.0769 0.1562 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.01 -0.04 0.00 0.02 -0.06 -0.01 0.03 2 1 -0.28 0.00 0.01 0.36 -0.01 -0.01 0.49 -0.01 -0.01 3 1 -0.03 0.11 0.00 0.03 -0.10 0.00 0.04 -0.13 0.00 4 1 -0.07 -0.11 0.16 0.10 0.16 -0.24 0.13 0.20 -0.30 5 6 0.00 0.01 0.03 0.00 0.01 0.05 0.00 -0.01 -0.05 6 1 0.04 -0.11 0.00 0.04 -0.12 0.01 -0.04 0.11 -0.01 7 1 -0.09 -0.14 -0.24 -0.13 -0.21 -0.36 0.13 0.20 0.35 8 1 0.06 0.11 -0.17 0.10 0.18 -0.29 -0.10 -0.17 0.27 9 6 -0.07 -0.02 -0.04 0.03 0.01 -0.05 -0.04 -0.01 -0.03 10 1 0.20 0.26 0.50 0.08 0.10 0.17 0.13 0.17 0.32 11 1 0.60 0.02 -0.01 -0.28 -0.01 -0.01 0.35 0.01 -0.01 12 1 -0.01 0.00 -0.01 -0.18 -0.26 0.45 -0.02 -0.02 0.03 13 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 16 1 0.00 0.01 0.01 0.00 0.00 0.00 0.01 0.02 0.03 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3196.1083 3197.3280 3201.2558 Red. masses -- 1.1088 1.1099 1.1093 Frc consts -- 6.6733 6.6850 6.6976 IR Inten -- 0.0376 0.0017 0.3443 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.01 -0.02 0.06 -0.03 0.01 -0.06 0.03 2 1 -0.38 0.00 0.01 0.14 0.01 -0.01 -0.05 -0.01 0.01 3 1 -0.09 0.25 0.00 0.20 -0.52 0.00 -0.18 0.48 0.00 4 1 -0.05 -0.09 0.14 -0.14 -0.20 0.32 0.16 0.23 -0.35 5 6 0.00 -0.03 -0.04 0.00 -0.07 0.02 0.00 -0.06 0.03 6 1 -0.08 0.24 0.00 -0.18 0.53 0.01 -0.17 0.49 0.01 7 1 0.11 0.17 0.31 0.04 0.06 0.12 0.02 0.02 0.05 8 1 -0.05 -0.09 0.14 0.11 0.19 -0.33 0.13 0.22 -0.37 9 6 0.03 0.01 -0.06 0.00 0.00 0.00 -0.01 0.00 0.02 10 1 0.10 0.13 0.23 0.01 0.01 0.03 -0.03 -0.03 -0.06 11 1 -0.28 -0.01 -0.01 0.03 0.00 0.00 0.07 0.00 0.00 12 1 -0.20 -0.28 0.49 0.00 0.00 0.00 0.06 0.09 -0.15 13 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 7 and mass 14.00307 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 7 and mass 14.00307 Molecular mass: 99.09222 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 403.140761027.525511037.39635 X -0.06682 -0.57334 0.81659 Y 0.90748 0.30528 0.28860 Z -0.41475 0.76032 0.49989 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21485 0.08429 0.08349 Rotational constants (GHZ): 4.47670 1.75640 1.73968 Zero-point vibrational energy 426609.5 (Joules/Mol) 101.96212 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 131.86 221.54 304.19 409.69 411.22 (Kelvin) 471.95 507.02 543.96 599.76 626.76 637.90 821.19 1072.94 1288.03 1311.70 1385.89 1424.99 1450.61 1550.83 1639.59 1640.16 1758.32 1811.88 1864.06 1917.81 2007.36 2091.72 2093.32 2122.87 2136.06 2151.35 2152.34 2161.81 2185.75 2187.59 2204.95 3430.91 4441.50 4444.66 4445.41 4454.82 4524.04 4588.13 4592.35 4593.15 4598.48 4600.24 4605.89 Zero-point correction= 0.162487 (Hartree/Particle) Thermal correction to Energy= 0.170716 Thermal correction to Enthalpy= 0.171660 Thermal correction to Gibbs Free Energy= 0.130644 Sum of electronic and zero-point Energies= -306.231275 Sum of electronic and thermal Energies= -306.223046 Sum of electronic and thermal Enthalpies= -306.222102 Sum of electronic and thermal Free Energies= -306.263118 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.126 30.272 86.326 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.691 Rotational 0.889 2.981 27.554 Vibrational 105.349 24.311 19.081 Vibration 1 0.602 1.955 3.625 Vibration 2 0.619 1.898 2.623 Vibration 3 0.643 1.823 2.031 Vibration 4 0.683 1.702 1.505 Vibration 5 0.684 1.700 1.499 Vibration 6 0.711 1.620 1.270 Vibration 7 0.729 1.570 1.155 Vibration 8 0.748 1.517 1.047 Vibration 9 0.780 1.434 0.903 Vibration 10 0.796 1.393 0.840 Vibration 11 0.803 1.376 0.816 Vibration 12 0.927 1.095 0.503 Q Log10(Q) Ln(Q) Total Bot 0.809013D-60 -60.092045 -138.367046 Total V=0 0.443219D+15 14.646619 33.725085 Vib (Bot) 0.889196D-73 -73.051003 -168.206150 Vib (Bot) 1 0.224280D+01 0.350790 0.807724 Vib (Bot) 2 0.131537D+01 0.119046 0.274114 Vib (Bot) 3 0.938877D+00 -0.027391 -0.063071 Vib (Bot) 4 0.673499D+00 -0.171663 -0.395268 Vib (Bot) 5 0.670601D+00 -0.173536 -0.399580 Vib (Bot) 6 0.570312D+00 -0.243888 -0.561572 Vib (Bot) 7 0.522738D+00 -0.281716 -0.648675 Vib (Bot) 8 0.478878D+00 -0.319776 -0.736310 Vib (Bot) 9 0.422234D+00 -0.374447 -0.862196 Vib (Bot) 10 0.398221D+00 -0.399876 -0.920749 Vib (Bot) 11 0.388865D+00 -0.410201 -0.944524 Vib (Bot) 12 0.269450D+00 -0.569522 -1.311373 Vib (V=0) 0.487148D+02 1.687661 3.885982 Vib (V=0) 1 0.279786D+01 0.446825 1.028854 Vib (V=0) 2 0.190719D+01 0.280394 0.645631 Vib (V=0) 3 0.156372D+01 0.194158 0.447064 Vib (V=0) 4 0.133881D+01 0.126719 0.291781 Vib (V=0) 5 0.133648D+01 0.125964 0.290043 Vib (V=0) 6 0.125846D+01 0.099838 0.229886 Vib (V=0) 7 0.122336D+01 0.087556 0.201604 Vib (V=0) 8 0.119233D+01 0.076397 0.175911 Vib (V=0) 9 0.115443D+01 0.062368 0.143609 Vib (V=0) 10 0.113920D+01 0.056601 0.130328 Vib (V=0) 11 0.113342D+01 0.054389 0.125236 Vib (V=0) 12 0.106798D+01 0.028564 0.065771 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.387717D+08 7.588515 17.473201 Rotational 0.234662D+06 5.370443 12.365903 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000206 0.000000328 0.000000551 2 1 -0.000000138 -0.000000057 -0.000000101 3 1 -0.000000070 -0.000000106 -0.000000008 4 1 -0.000000037 0.000000060 0.000000000 5 6 0.000000201 -0.000000200 0.000000247 6 1 0.000000139 0.000000030 -0.000000085 7 1 -0.000000015 0.000000016 -0.000000110 8 1 -0.000000005 -0.000000042 -0.000000054 9 6 -0.000000118 -0.000000377 0.000000111 10 1 -0.000000060 -0.000000018 0.000000024 11 1 -0.000000126 0.000000099 0.000000061 12 1 -0.000000082 0.000000046 0.000000058 13 7 0.000000123 0.000000570 -0.000001061 14 6 -0.000000295 -0.000000759 0.000000766 15 1 -0.000000015 0.000000052 -0.000000090 16 1 0.000000136 0.000000021 -0.000000097 17 6 0.000000093 0.000000458 -0.000000096 18 7 0.000000061 -0.000000120 -0.000000116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001061 RMS 0.000000269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000521 RMS 0.000000128 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00173 0.00379 0.00386 0.00534 0.04761 Eigenvalues --- 0.04799 0.04844 0.04847 0.04913 0.04923 Eigenvalues --- 0.05085 0.05122 0.05282 0.05441 0.05656 Eigenvalues --- 0.06705 0.08007 0.12448 0.12490 0.12624 Eigenvalues --- 0.13710 0.13948 0.14452 0.16713 0.16918 Eigenvalues --- 0.17314 0.18161 0.18195 0.19662 0.19876 Eigenvalues --- 0.23022 0.28609 0.28757 0.29214 0.32435 Eigenvalues --- 0.34156 0.34455 0.35041 0.35131 0.35163 Eigenvalues --- 0.35223 0.35267 0.35377 0.35665 0.35688 Eigenvalues --- 0.35785 0.37177 1.27469 Angle between quadratic step and forces= 67.38 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000345 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06066 0.00000 0.00000 0.00000 0.00000 2.06066 R2 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R3 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R4 2.86086 0.00000 0.00000 0.00000 0.00000 2.86086 R5 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R6 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R7 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R8 2.86089 0.00000 0.00000 0.00000 0.00000 2.86089 R9 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R10 2.06053 0.00000 0.00000 0.00000 0.00000 2.06053 R11 2.05924 0.00000 0.00000 0.00000 0.00000 2.05924 R12 2.85651 0.00000 0.00000 0.00000 0.00000 2.85651 R13 2.88441 0.00000 0.00000 0.00000 0.00000 2.88441 R14 2.06647 0.00000 0.00000 0.00000 0.00000 2.06647 R15 2.06648 0.00000 0.00000 0.00000 0.00000 2.06648 R16 2.75882 0.00000 0.00000 0.00000 0.00000 2.75882 R17 2.19134 0.00000 0.00000 0.00000 0.00000 2.19134 A1 1.92480 0.00000 0.00000 0.00000 0.00000 1.92480 A2 1.92159 0.00000 0.00000 0.00000 0.00000 1.92159 A3 1.89985 0.00000 0.00000 0.00000 0.00000 1.89985 A4 1.92412 0.00000 0.00000 0.00000 0.00000 1.92412 A5 1.90287 0.00000 0.00000 0.00000 0.00000 1.90287 A6 1.88998 0.00000 0.00000 0.00000 0.00000 1.88998 A7 1.92479 0.00000 0.00000 0.00000 0.00000 1.92479 A8 1.92410 0.00000 0.00000 0.00000 0.00000 1.92410 A9 1.90291 0.00000 0.00000 0.00000 0.00000 1.90291 A10 1.92159 0.00000 0.00000 0.00000 0.00000 1.92159 A11 1.89984 0.00000 0.00000 0.00000 0.00000 1.89984 A12 1.88999 0.00000 0.00000 0.00000 0.00000 1.88999 A13 1.92552 0.00000 0.00000 0.00000 0.00000 1.92553 A14 1.91887 0.00000 0.00000 0.00000 0.00000 1.91887 A15 1.90361 0.00000 0.00000 0.00000 0.00000 1.90361 A16 1.91887 0.00000 0.00000 0.00000 0.00000 1.91887 A17 1.90365 0.00000 0.00000 0.00000 0.00000 1.90365 A18 1.89287 0.00000 0.00000 0.00000 0.00000 1.89287 A19 1.91370 0.00000 0.00000 0.00000 0.00000 1.91370 A20 1.91113 0.00000 0.00000 0.00000 0.00000 1.91113 A21 1.92164 0.00000 0.00000 0.00000 0.00000 1.92164 A22 1.91108 0.00000 0.00000 0.00000 0.00000 1.91108 A23 1.92160 0.00000 0.00000 0.00000 0.00000 1.92161 A24 1.88443 0.00000 0.00000 0.00000 0.00000 1.88443 A25 1.88103 0.00000 0.00000 0.00000 0.00000 1.88103 A26 1.88102 0.00000 0.00000 0.00000 0.00000 1.88102 A27 1.94994 0.00000 0.00000 0.00000 0.00000 1.94995 A28 1.89771 0.00000 0.00000 0.00000 0.00000 1.89771 A29 1.92624 0.00000 0.00000 0.00000 0.00000 1.92623 A30 1.92622 0.00000 0.00000 0.00000 0.00000 1.92622 A31 3.12402 0.00000 0.00000 0.00000 0.00000 3.12402 A32 3.15150 0.00000 0.00000 0.00000 0.00000 3.15150 D1 3.13085 0.00000 0.00000 0.00000 0.00000 3.13085 D2 1.03372 0.00000 0.00000 0.00001 0.00001 1.03372 D3 -1.03559 0.00000 0.00000 0.00000 0.00000 -1.03559 D4 -1.05188 0.00000 0.00000 0.00000 0.00000 -1.05188 D5 3.13417 0.00000 0.00000 0.00001 0.00001 3.13418 D6 1.06486 0.00000 0.00000 0.00000 0.00000 1.06486 D7 1.04188 0.00000 0.00000 0.00000 0.00000 1.04188 D8 -1.05525 0.00000 0.00000 0.00001 0.00001 -1.05525 D9 -3.12456 0.00000 0.00000 0.00000 0.00000 -3.12456 D10 1.05192 0.00000 0.00000 0.00000 0.00000 1.05192 D11 -3.13410 0.00000 0.00000 -0.00001 -0.00001 -3.13410 D12 -1.06484 0.00000 0.00000 -0.00001 -0.00001 -1.06484 D13 -3.13081 0.00000 0.00000 -0.00001 -0.00001 -3.13081 D14 -1.03364 0.00000 0.00000 -0.00001 -0.00001 -1.03365 D15 1.03562 0.00000 0.00000 -0.00001 -0.00001 1.03561 D16 -1.04184 0.00000 0.00000 -0.00001 -0.00001 -1.04185 D17 1.05532 0.00000 0.00000 -0.00001 -0.00001 1.05532 D18 3.12458 0.00000 0.00000 -0.00001 -0.00001 3.12458 D19 3.13893 0.00000 0.00000 0.00000 0.00000 3.13892 D20 1.04019 0.00000 0.00000 0.00000 0.00000 1.04019 D21 -1.05200 0.00000 0.00000 0.00000 0.00000 -1.05200 D22 -1.04020 0.00000 0.00000 0.00000 0.00000 -1.04020 D23 -3.13893 0.00000 0.00000 0.00000 0.00000 -3.13893 D24 1.05206 0.00000 0.00000 0.00000 0.00000 1.05206 D25 1.04938 0.00000 0.00000 0.00000 0.00000 1.04938 D26 -1.04935 0.00000 0.00000 0.00000 0.00000 -1.04935 D27 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14155 D28 1.06300 0.00000 0.00000 0.00000 0.00000 1.06300 D29 3.10830 0.00000 0.00000 0.00000 0.00000 3.10830 D30 -1.05596 0.00000 0.00000 0.00000 0.00000 -1.05596 D31 -3.10818 0.00000 0.00000 0.00000 0.00000 -3.10818 D32 -1.06288 0.00000 0.00000 0.00000 0.00000 -1.06288 D33 1.05606 0.00000 0.00000 0.00000 0.00000 1.05605 D34 -1.02263 0.00000 0.00000 0.00000 0.00000 -1.02263 D35 1.02267 0.00000 0.00000 0.00000 0.00000 1.02267 D36 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000012 0.000060 YES RMS Displacement 0.000003 0.000040 YES Predicted change in Energy=-5.985119D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0897 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0897 -DE/DX = 0.0 ! ! R4 R(1,13) 1.5139 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0897 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0905 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0897 -DE/DX = 0.0 ! ! R8 R(5,13) 1.5139 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0904 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0904 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0897 -DE/DX = 0.0 ! ! R12 R(9,13) 1.5116 -DE/DX = 0.0 ! ! R13 R(13,14) 1.5264 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0935 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0935 -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(2,1,3) 110.283 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.0991 -DE/DX = 0.0 ! ! A3 A(2,1,13) 108.8537 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.2439 -DE/DX = 0.0 ! ! A5 A(3,1,13) 109.0266 -DE/DX = 0.0 ! ! A6 A(4,1,13) 108.288 -DE/DX = 0.0 ! ! A7 A(6,5,7) 110.2825 -DE/DX = 0.0 ! ! A8 A(6,5,8) 110.2428 -DE/DX = 0.0 ! ! A9 A(6,5,13) 109.0289 -DE/DX = 0.0 ! ! A10 A(7,5,8) 110.0989 -DE/DX = 0.0 ! ! A11 A(7,5,13) 108.8526 -DE/DX = 0.0 ! ! A12 A(8,5,13) 108.2885 -DE/DX = 0.0 ! ! A13 A(10,9,11) 110.3244 -DE/DX = 0.0 ! ! A14 A(10,9,12) 109.943 -DE/DX = 0.0 ! ! A15 A(10,9,13) 109.0686 -DE/DX = 0.0 ! ! A16 A(11,9,12) 109.943 -DE/DX = 0.0 ! ! A17 A(11,9,13) 109.0714 -DE/DX = 0.0 ! ! A18 A(12,9,13) 108.4533 -DE/DX = 0.0 ! ! A19 A(1,13,5) 109.6467 -DE/DX = 0.0 ! ! A20 A(1,13,9) 109.4998 -DE/DX = 0.0 ! ! A21 A(1,13,14) 110.1016 -DE/DX = 0.0 ! ! A22 A(5,13,9) 109.4968 -DE/DX = 0.0 ! ! A23 A(5,13,14) 110.0998 -DE/DX = 0.0 ! ! A24 A(9,13,14) 107.97 -DE/DX = 0.0 ! ! A25 A(13,14,15) 107.775 -DE/DX = 0.0 ! ! A26 A(13,14,16) 107.7745 -DE/DX = 0.0 ! ! A27 A(13,14,17) 111.7236 -DE/DX = 0.0 ! ! A28 A(15,14,16) 108.7309 -DE/DX = 0.0 ! ! A29 A(15,14,17) 110.3652 -DE/DX = 0.0 ! ! A30 A(16,14,17) 110.3645 -DE/DX = 0.0 ! ! A31 L(14,17,18,3,-1) 178.9932 -DE/DX = 0.0 ! ! A32 L(14,17,18,3,-2) 180.5678 -DE/DX = 0.0 ! ! D1 D(2,1,13,5) 179.3846 -DE/DX = 0.0 ! ! D2 D(2,1,13,9) 59.2277 -DE/DX = 0.0 ! ! D3 D(2,1,13,14) -59.3351 -DE/DX = 0.0 ! ! D4 D(3,1,13,5) -60.2684 -DE/DX = 0.0 ! ! D5 D(3,1,13,9) 179.5747 -DE/DX = 0.0 ! ! D6 D(3,1,13,14) 61.0119 -DE/DX = 0.0 ! ! D7 D(4,1,13,5) 59.6953 -DE/DX = 0.0 ! ! D8 D(4,1,13,9) -60.4616 -DE/DX = 0.0 ! ! D9 D(4,1,13,14) -179.0244 -DE/DX = 0.0 ! ! D10 D(6,5,13,1) 60.2708 -DE/DX = 0.0 ! ! D11 D(6,5,13,9) -179.5705 -DE/DX = 0.0 ! ! D12 D(6,5,13,14) -61.0106 -DE/DX = 0.0 ! ! D13 D(7,5,13,1) -179.382 -DE/DX = 0.0 ! ! D14 D(7,5,13,9) -59.2232 -DE/DX = 0.0 ! ! D15 D(7,5,13,14) 59.3366 -DE/DX = 0.0 ! ! D16 D(8,5,13,1) -59.6931 -DE/DX = 0.0 ! ! D17 D(8,5,13,9) 60.4656 -DE/DX = 0.0 ! ! D18 D(8,5,13,14) 179.0254 -DE/DX = 0.0 ! ! D19 D(10,9,13,1) 179.8472 -DE/DX = 0.0 ! ! D20 D(10,9,13,5) 59.5988 -DE/DX = 0.0 ! ! D21 D(10,9,13,14) -60.275 -DE/DX = 0.0 ! ! D22 D(11,9,13,1) -59.5989 -DE/DX = 0.0 ! ! D23 D(11,9,13,5) -179.8474 -DE/DX = 0.0 ! ! D24 D(11,9,13,14) 60.2788 -DE/DX = 0.0 ! ! D25 D(12,9,13,1) 60.125 -DE/DX = 0.0 ! ! D26 D(12,9,13,5) -60.1235 -DE/DX = 0.0 ! ! D27 D(12,9,13,14) -179.9973 -DE/DX = 0.0 ! ! D28 D(1,13,14,15) 60.9053 -DE/DX = 0.0 ! ! D29 D(1,13,14,16) 178.0923 -DE/DX = 0.0 ! ! D30 D(1,13,14,17) -60.5018 -DE/DX = 0.0 ! ! D31 D(5,13,14,15) -178.0854 -DE/DX = 0.0 ! ! D32 D(5,13,14,16) -60.8983 -DE/DX = 0.0 ! ! D33 D(5,13,14,17) 60.5075 -DE/DX = 0.0 ! ! D34 D(9,13,14,15) -58.5924 -DE/DX = 0.0 ! ! D35 D(9,13,14,16) 58.5946 -DE/DX = 0.0 ! ! D36 D(9,13,14,17) -179.9995 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-14-33-1\Freq\RB3LYP\6-31G(d,p)\C5H11N2(1+)\SCAN-USER-1\21 -Jan-2013\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6- 31G(d,p) Freq\\CN1\\1,1\C,3.4075423071,-2.8839331918,1.2676491849\H,4. 4978999374,-2.8856681344,1.2531929487\H,3.0316008607,-1.8612893205,1.2 831671907\H,3.0436673454,-3.4326559184,2.1359925643\C,1.3869051385,-3. 5983994169,0.030080287\H,1.0173794352,-2.5734880462,0.049509442\H,1.03 62306553,-4.1097184854,-0.8669621322\H,1.0577677155,-4.1348022,0.91972 41705\C,3.4247860182,-4.9945661494,-0.0166868114\H,3.0535001097,-5.487 9306785,-0.9153851739\H,4.5149154202,-4.9713056052,-0.020323369\H,3.06 71472235,-5.5182257821,0.8694985816\N,2.9006461744,-3.5772466445,0.020 9472418\C,3.4076394668,-2.8544555534,-1.224170859\H,4.5004505195,-2.89 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FOR THERE IS NO WORK, NOR DEVICE, NOR KNOWLEDGE, NOR WISDOM, IN THE GRAVE, WHITHER THOU GOEST. 11 I RETURNED AND SAW UNDER THE SUN, THAT THE RACE IS NOT TO THE SWIFT, NOR THE BATTLE TO THE STRONG, NEITHER YET BREAD TO THE WISE, NOR YET RICHES TO MEN OF UNDERSTANDING, NOR YET FAVOR TO MEN OF SKILL. BUT TIME AND CHANCE HAPPEN TO THEM ALL. 12 FOR MAN ALSO KNOWETH NOT HIS TIME. AS THE FISHES THAT ARE TAKEN IN AN EVIL NET, AND AS THE BIRDS THAT ARE CAUGHT IN THE SNARE. SO ARE THE SONS OF MEN SNARED IN AN EVIL TIME, WHEN IT FALLETH SUDDENLY UPON THEM. ECCLESIASTES 9 Job cpu time: 0 days 0 hours 24 minutes 22.0 seconds. File lengths (MBytes): RWF= 57 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 21 17:05:42 2013.