Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/386034/Gau-23588.inp" -scrdir="/scratch/webmo-1704971/386034/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 23590. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, 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, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 18-Jun-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- C3H9N ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 H 2 B4 1 A3 3 D2 0 C 1 B5 2 A4 3 D3 0 N 6 B6 1 A5 2 D4 0 H 7 B7 6 A6 1 D5 0 H 7 B8 6 A7 1 D6 0 H 6 B9 1 A8 2 D7 0 H 6 B10 1 A9 2 D8 0 H 1 B11 2 A10 3 D9 0 H 1 B12 2 A11 3 D10 0 Variables: B1 1.54 B2 1.09 B3 1.09 B4 1.09 B5 1.54 B6 1.52 B7 1.07 B8 1.07 B9 1.09 B10 1.09 B11 1.09 B12 1.09 A1 109.47122 A2 109.47122 A3 109.47122 A4 109.47122 A5 109.47122 A6 109.47122 A7 109.47122 A8 109.47122 A9 109.47122 A10 109.47122 A11 109.47122 D1 120. D2 -120. D3 180. D4 -60. D5 180. D6 -60. D7 180. D8 60. D9 -60. D10 60. 11 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,6) 1.54 estimate D2E/DX2 ! ! R3 R(1,12) 1.09 estimate D2E/DX2 ! ! R4 R(1,13) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.09 estimate D2E/DX2 ! ! R6 R(2,4) 1.09 estimate D2E/DX2 ! ! R7 R(2,5) 1.09 estimate D2E/DX2 ! ! R8 R(6,7) 1.52 estimate D2E/DX2 ! ! R9 R(6,10) 1.09 estimate D2E/DX2 ! ! R10 R(6,11) 1.09 estimate D2E/DX2 ! ! R11 R(7,8) 1.07 estimate D2E/DX2 ! ! R12 R(7,9) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,12) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,13) 109.4712 estimate D2E/DX2 ! ! A4 A(6,1,12) 109.4712 estimate D2E/DX2 ! ! A5 A(6,1,13) 109.4712 estimate D2E/DX2 ! ! A6 A(12,1,13) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,4) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,4) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,5) 109.4712 estimate D2E/DX2 ! ! A12 A(4,2,5) 109.4712 estimate D2E/DX2 ! ! A13 A(1,6,7) 109.4712 estimate D2E/DX2 ! ! A14 A(1,6,10) 109.4712 estimate D2E/DX2 ! ! A15 A(1,6,11) 109.4712 estimate D2E/DX2 ! ! A16 A(7,6,10) 109.4712 estimate D2E/DX2 ! ! A17 A(7,6,11) 109.4712 estimate D2E/DX2 ! ! A18 A(10,6,11) 109.4712 estimate D2E/DX2 ! ! A19 A(6,7,8) 109.4712 estimate D2E/DX2 ! ! A20 A(6,7,9) 109.4712 estimate D2E/DX2 ! ! A21 A(8,7,9) 109.4712 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(6,1,2,4) -60.0 estimate D2E/DX2 ! ! D3 D(6,1,2,5) 60.0 estimate D2E/DX2 ! ! D4 D(12,1,2,3) -60.0 estimate D2E/DX2 ! ! D5 D(12,1,2,4) 60.0 estimate D2E/DX2 ! ! D6 D(12,1,2,5) 180.0 estimate D2E/DX2 ! ! D7 D(13,1,2,3) 60.0 estimate D2E/DX2 ! ! D8 D(13,1,2,4) 180.0 estimate D2E/DX2 ! ! D9 D(13,1,2,5) -60.0 estimate D2E/DX2 ! ! D10 D(2,1,6,7) -60.0 estimate D2E/DX2 ! ! D11 D(2,1,6,10) 180.0 estimate D2E/DX2 ! ! D12 D(2,1,6,11) 60.0 estimate D2E/DX2 ! ! D13 D(12,1,6,7) 180.0 estimate D2E/DX2 ! ! D14 D(12,1,6,10) 60.0 estimate D2E/DX2 ! ! D15 D(12,1,6,11) -60.0 estimate D2E/DX2 ! ! D16 D(13,1,6,7) 60.0 estimate D2E/DX2 ! ! D17 D(13,1,6,10) -60.0 estimate D2E/DX2 ! ! D18 D(13,1,6,11) 180.0 estimate D2E/DX2 ! ! D19 D(1,6,7,8) 180.0 estimate D2E/DX2 ! ! D20 D(1,6,7,9) -60.0 estimate D2E/DX2 ! ! D21 D(10,6,7,8) -60.0 estimate D2E/DX2 ! ! D22 D(10,6,7,9) 60.0 estimate D2E/DX2 ! ! D23 D(11,6,7,8) 60.0 estimate D2E/DX2 ! ! D24 D(11,6,7,9) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 67 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.540000 3 1 0 1.027662 0.000000 1.903333 4 1 0 -0.513831 0.889981 1.903333 5 1 0 -0.513831 -0.889981 1.903333 6 6 0 -1.451926 0.000000 -0.513333 7 7 0 -2.168461 -1.241075 -0.006667 8 1 0 -3.177266 -1.241075 -0.363333 9 1 0 -1.664058 -2.114726 -0.363333 10 1 0 -1.451926 0.000000 -1.603333 11 1 0 -1.965757 0.889981 -0.150000 12 1 0 0.513831 0.889981 -0.363333 13 1 0 0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 H 2.163046 1.090000 0.000000 4 H 2.163046 1.090000 1.779963 0.000000 5 H 2.163046 1.090000 1.779963 1.779963 0.000000 6 C 1.540000 2.514809 3.462461 2.740870 2.740870 7 N 2.498506 2.938480 3.924738 3.305647 2.551307 8 H 3.430350 3.906145 4.935531 4.095493 3.514959 9 H 2.715358 3.296033 4.105508 3.935615 2.821489 10 H 2.163046 3.462461 4.294772 3.737486 3.737486 11 H 2.163046 2.740870 3.737486 2.514809 3.080996 12 H 1.090000 2.163046 2.488748 2.488748 3.059760 13 H 1.090000 2.163046 2.488748 3.059760 2.488748 6 7 8 9 10 6 C 0.000000 7 N 1.520000 0.000000 8 H 2.130626 1.070000 0.000000 9 H 2.130626 1.070000 1.747303 0.000000 10 H 1.090000 2.145468 2.460623 2.460623 0.000000 11 H 1.090000 2.145468 2.460623 3.027342 1.779963 12 H 2.163046 3.444314 4.262112 3.710993 2.488748 13 H 2.163046 2.728583 3.707758 2.498640 2.488748 11 12 13 11 H 0.000000 12 H 2.488748 0.000000 13 H 3.059760 1.779963 0.000000 Stoichiometry C3H9N Framework group C1[X(C3H9N)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.699681 0.641407 -0.329787 2 6 0 1.494649 -0.585900 0.153268 3 1 0 2.486511 -0.577213 -0.298656 4 1 0 1.589604 -0.553112 1.238629 5 1 0 0.970505 -1.496055 -0.138267 6 6 0 -0.701665 0.629133 0.308710 7 7 0 -1.432582 -0.640073 -0.097834 8 1 0 -2.406244 -0.648600 0.345797 9 1 0 -1.525794 -0.672260 -1.163281 10 1 0 -1.264338 1.497812 -0.033193 11 1 0 -0.606711 0.661922 1.394071 12 1 0 1.223824 1.551561 -0.038252 13 1 0 0.604726 0.608618 -1.415148 --------------------------------------------------------------------- Rotational constants (GHZ): 13.0317961 5.1005417 4.2863881 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 170 symmetry adapted cartesian basis functions of A symmetry. There are 162 symmetry adapted basis functions of A symmetry. 162 basis functions, 240 primitive gaussians, 170 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.4909587399 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 162 RedAO= T EigKep= 8.02D-05 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list 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. SCF Done: E(RB3LYP) = -174.540668096 A.U. after 11 cycles NFock= 11 Conv=0.61D-08 -V/T= 2.0060 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.30219 -10.19214 -10.16416 -10.14661 -0.86188 Alpha occ. eigenvalues -- -0.76041 -0.65978 -0.57915 -0.48372 -0.45375 Alpha occ. eigenvalues -- -0.44336 -0.39886 -0.38556 -0.34666 -0.34005 Alpha occ. eigenvalues -- -0.33332 -0.24031 Alpha virt. eigenvalues -- -0.00039 0.02220 0.02761 0.03067 0.06172 Alpha virt. eigenvalues -- 0.06555 0.06930 0.08205 0.08403 0.10688 Alpha virt. eigenvalues -- 0.10929 0.12519 0.13166 0.14105 0.16043 Alpha virt. eigenvalues -- 0.16837 0.18700 0.19279 0.19660 0.21506 Alpha virt. eigenvalues -- 0.22284 0.23356 0.24365 0.24897 0.25763 Alpha virt. eigenvalues -- 0.27175 0.28571 0.30350 0.39834 0.41376 Alpha virt. eigenvalues -- 0.44091 0.44638 0.47104 0.48857 0.52316 Alpha virt. eigenvalues -- 0.52907 0.54942 0.55655 0.60367 0.60528 Alpha virt. eigenvalues -- 0.61722 0.64992 0.65732 0.66358 0.68540 Alpha virt. eigenvalues -- 0.69241 0.70950 0.72603 0.75373 0.79077 Alpha virt. eigenvalues -- 0.80903 0.82059 0.86895 0.90212 0.90587 Alpha virt. eigenvalues -- 0.95713 1.00823 1.03745 1.08833 1.11162 Alpha virt. eigenvalues -- 1.16339 1.17758 1.19703 1.23498 1.25867 Alpha virt. eigenvalues -- 1.27968 1.31642 1.34934 1.35455 1.39470 Alpha virt. eigenvalues -- 1.42513 1.48040 1.49817 1.63515 1.69784 Alpha virt. eigenvalues -- 1.72260 1.74644 1.77069 1.79788 1.83595 Alpha virt. eigenvalues -- 1.85418 1.92964 1.94822 1.96575 2.10535 Alpha virt. eigenvalues -- 2.17519 2.17901 2.19872 2.23513 2.27118 Alpha virt. eigenvalues -- 2.30060 2.31060 2.34971 2.37137 2.38401 Alpha virt. eigenvalues -- 2.43098 2.45591 2.46740 2.52285 2.59634 Alpha virt. eigenvalues -- 2.64111 2.67940 2.69685 2.72953 2.73915 Alpha virt. eigenvalues -- 2.77475 2.80244 2.83063 2.90246 3.01254 Alpha virt. eigenvalues -- 3.21184 3.25368 3.26015 3.33815 3.34986 Alpha virt. eigenvalues -- 3.38827 3.41878 3.46646 3.47649 3.52310 Alpha virt. eigenvalues -- 3.54572 3.56713 3.59383 3.60572 3.62797 Alpha virt. eigenvalues -- 3.64596 3.76857 4.08537 4.22921 4.25152 Alpha virt. eigenvalues -- 4.25856 4.28806 4.41799 4.46919 4.74525 Alpha virt. eigenvalues -- 4.80631 5.00171 5.09336 5.09887 5.19546 Alpha virt. eigenvalues -- 5.22515 23.87142 23.98024 24.03445 35.54581 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.985968 0.243815 -0.042336 -0.034708 -0.050029 0.282262 2 C 0.243815 5.065423 0.393978 0.414748 0.449287 -0.068336 3 H -0.042336 0.393978 0.591544 -0.029992 -0.029493 0.023739 4 H -0.034708 0.414748 -0.029992 0.584950 -0.029298 -0.014102 5 H -0.050029 0.449287 -0.029493 -0.029298 0.533621 -0.013857 6 C 0.282262 -0.068336 0.023739 -0.014102 -0.013857 4.925237 7 N -0.010203 -0.047919 -0.000153 0.001548 -0.003705 0.263330 8 H 0.012046 0.004978 0.000026 -0.000099 0.000142 -0.046773 9 H -0.012311 -0.001492 -0.000049 0.000022 0.000076 -0.022010 10 H -0.019098 0.005984 -0.000322 0.000150 -0.000306 0.409240 11 H -0.059548 -0.005829 -0.000212 0.003449 0.000347 0.456330 12 H 0.429879 -0.038172 -0.005880 -0.006514 0.007045 -0.047167 13 H 0.439781 -0.058536 -0.005137 0.007852 -0.005727 -0.035553 7 8 9 10 11 12 1 C -0.010203 0.012046 -0.012311 -0.019098 -0.059548 0.429879 2 C -0.047919 0.004978 -0.001492 0.005984 -0.005829 -0.038172 3 H -0.000153 0.000026 -0.000049 -0.000322 -0.000212 -0.005880 4 H 0.001548 -0.000099 0.000022 0.000150 0.003449 -0.006514 5 H -0.003705 0.000142 0.000076 -0.000306 0.000347 0.007045 6 C 0.263330 -0.046773 -0.022010 0.409240 0.456330 -0.047167 7 N 6.699886 0.376819 0.371901 -0.086913 -0.047737 0.010499 8 H 0.376819 0.477609 -0.037270 -0.002297 -0.003990 -0.000485 9 H 0.371901 -0.037270 0.489835 -0.004574 0.007001 -0.000262 10 H -0.086913 -0.002297 -0.004574 0.663711 -0.046494 -0.003968 11 H -0.047737 -0.003990 0.007001 -0.046494 0.598131 -0.004400 12 H 0.010499 -0.000485 -0.000262 -0.003968 -0.004400 0.598272 13 H -0.011508 0.000214 0.004110 -0.008188 0.008141 -0.037639 13 1 C 0.439781 2 C -0.058536 3 H -0.005137 4 H 0.007852 5 H -0.005727 6 C -0.035553 7 N -0.011508 8 H 0.000214 9 H 0.004110 10 H -0.008188 11 H 0.008141 12 H -0.037639 13 H 0.609516 Mulliken charges: 1 1 C -0.165516 2 C -0.357931 3 H 0.104287 4 H 0.101993 5 H 0.141898 6 C -0.112341 7 N -0.515846 8 H 0.219081 9 H 0.205024 10 H 0.093074 11 H 0.094812 12 H 0.098791 13 H 0.092674 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025948 2 C -0.009753 6 C 0.075546 7 N -0.091741 Electronic spatial extent (au): = 356.6940 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6741 Y= 1.0839 Z= -0.3977 Tot= 1.3369 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.7967 YY= -30.3565 ZZ= -26.2091 XY= 0.0999 XZ= 0.2564 YZ= 1.0070 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6574 YY= -2.9024 ZZ= 1.2450 XY= 0.0999 XZ= 0.2564 YZ= 1.0070 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.4404 YYY= 2.8971 ZZZ= -1.3578 XYY= 0.4464 XXY= -0.9887 XXZ= 0.3111 XZZ= -3.1717 YZZ= -0.9782 YYZ= -0.9565 XYZ= -0.2527 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -277.3665 YYYY= -132.8209 ZZZZ= -64.3753 XXXY= 11.3152 XXXZ= -6.9324 YYYX= -0.1003 YYYZ= 2.3137 ZZZX= 3.2810 ZZZY= 2.4337 XXYY= -73.2026 XXZZ= -58.6300 YYZZ= -33.5023 XXYZ= 0.9084 YYXZ= 1.7205 ZZXY= 2.2835 N-N= 1.324909587399D+02 E-N=-6.699348869364D+02 KE= 1.735063676905D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017448873 0.001403289 0.012773319 2 6 0.006896736 -0.002559023 -0.009306613 3 1 0.000395448 0.000875514 0.004185295 4 1 -0.000141164 0.000249478 0.003554981 5 1 0.000185665 0.002460870 0.002682051 6 6 0.002722067 -0.027775003 0.000611594 7 7 -0.010300197 -0.005550480 -0.021687580 8 1 0.038909280 -0.004489961 0.009819457 9 1 -0.022338759 0.031682679 0.008219287 10 1 -0.000362100 0.005775865 -0.004332800 11 1 -0.003567838 -0.001354726 0.000779121 12 1 0.001994469 -0.000368703 -0.003822747 13 1 0.003055266 -0.000349800 -0.003475364 ------------------------------------------------------------------- Cartesian Forces: Max 0.038909280 RMS 0.011712178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039957106 RMS 0.008575591 Search for a local minimum. Step number 1 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00237 0.00237 0.03835 0.03840 Eigenvalues --- 0.04354 0.04896 0.05409 0.05720 0.05720 Eigenvalues --- 0.07655 0.08667 0.11701 0.12375 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21948 Eigenvalues --- 0.21983 0.28519 0.28519 0.30367 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.37230 0.37230 RFO step: Lambda=-1.41889119D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06107810 RMS(Int)= 0.00168750 Iteration 2 RMS(Cart)= 0.00200353 RMS(Int)= 0.00043387 Iteration 3 RMS(Cart)= 0.00000250 RMS(Int)= 0.00043386 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043386 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.00112 0.00000 0.00373 0.00373 2.91391 R2 2.91018 -0.00258 0.00000 -0.00861 -0.00861 2.90157 R3 2.05980 0.00191 0.00000 0.00528 0.00528 2.06508 R4 2.05980 0.00288 0.00000 0.00796 0.00796 2.06776 R5 2.05980 0.00177 0.00000 0.00488 0.00488 2.06468 R6 2.05980 0.00146 0.00000 0.00402 0.00402 2.06382 R7 2.05980 -0.00120 0.00000 -0.00332 -0.00332 2.05648 R8 2.87238 -0.02184 0.00000 -0.06872 -0.06872 2.80366 R9 2.05980 0.00433 0.00000 0.01196 0.01196 2.07176 R10 2.05980 0.00083 0.00000 0.00230 0.00230 2.06211 R11 2.02201 -0.03996 0.00000 -0.10338 -0.10338 1.91862 R12 2.02201 -0.03914 0.00000 -0.10127 -0.10127 1.92074 A1 1.91063 0.01410 0.00000 0.07176 0.07121 1.98185 A2 1.91063 -0.00306 0.00000 -0.00570 -0.00538 1.90525 A3 1.91063 -0.00246 0.00000 0.00619 0.00572 1.91636 A4 1.91063 -0.00481 0.00000 -0.02479 -0.02533 1.88531 A5 1.91063 -0.00412 0.00000 -0.01224 -0.01360 1.89704 A6 1.91063 0.00036 0.00000 -0.03522 -0.03575 1.87489 A7 1.91063 0.00436 0.00000 0.02667 0.02637 1.93700 A8 1.91063 0.00294 0.00000 0.01442 0.01430 1.92493 A9 1.91063 0.00335 0.00000 0.02005 0.01979 1.93042 A10 1.91063 -0.00389 0.00000 -0.02390 -0.02406 1.88657 A11 1.91063 -0.00312 0.00000 -0.01300 -0.01342 1.89722 A12 1.91063 -0.00365 0.00000 -0.02425 -0.02433 1.88631 A13 1.91063 0.00461 0.00000 0.02528 0.02472 1.93535 A14 1.91063 -0.00145 0.00000 0.00813 0.00709 1.91772 A15 1.91063 0.00068 0.00000 -0.00138 -0.00115 1.90948 A16 1.91063 0.00195 0.00000 0.03443 0.03377 1.94440 A17 1.91063 -0.00489 0.00000 -0.04415 -0.04388 1.86675 A18 1.91063 -0.00089 0.00000 -0.02231 -0.02199 1.88864 A19 1.91063 0.00190 0.00000 -0.00717 -0.00775 1.90288 A20 1.91063 -0.00124 0.00000 -0.02524 -0.02584 1.88480 A21 1.91063 -0.00441 0.00000 -0.06150 -0.06284 1.84779 D1 3.14159 0.00076 0.00000 0.01059 0.01080 -3.13079 D2 -1.04720 0.00047 0.00000 0.00648 0.00665 -1.04054 D3 1.04720 -0.00015 0.00000 -0.00210 -0.00204 1.04515 D4 -1.04720 0.00163 0.00000 0.02067 0.02092 -1.02628 D5 1.04720 0.00134 0.00000 0.01657 0.01677 1.06396 D6 3.14159 0.00072 0.00000 0.00798 0.00807 -3.13352 D7 1.04720 -0.00132 0.00000 -0.02216 -0.02242 1.02478 D8 3.14159 -0.00161 0.00000 -0.02627 -0.02657 3.11502 D9 -1.04720 -0.00222 0.00000 -0.03485 -0.03527 -1.08247 D10 -1.04720 0.00147 0.00000 -0.00390 -0.00393 -1.05113 D11 3.14159 -0.00285 0.00000 -0.06653 -0.06674 3.07485 D12 1.04720 -0.00128 0.00000 -0.04334 -0.04345 1.00375 D13 3.14159 -0.00047 0.00000 -0.02568 -0.02526 3.11634 D14 1.04720 -0.00479 0.00000 -0.08831 -0.08806 0.95913 D15 -1.04720 -0.00322 0.00000 -0.06511 -0.06477 -1.11197 D16 1.04720 0.00456 0.00000 0.04013 0.04000 1.08720 D17 -1.04720 0.00024 0.00000 -0.02250 -0.02281 -1.07001 D18 3.14159 0.00181 0.00000 0.00069 0.00048 -3.14111 D19 3.14159 0.00174 0.00000 0.01368 0.01288 -3.12872 D20 -1.04720 -0.00326 0.00000 -0.08149 -0.08154 -1.12873 D21 -1.04720 0.00398 0.00000 0.06021 0.06030 -0.98690 D22 1.04720 -0.00102 0.00000 -0.03496 -0.03412 1.01308 D23 1.04720 0.00108 0.00000 0.02693 0.02652 1.07371 D24 3.14159 -0.00392 0.00000 -0.06824 -0.06790 3.07370 Item Value Threshold Converged? Maximum Force 0.039957 0.000450 NO RMS Force 0.008576 0.000300 NO Maximum Displacement 0.167765 0.001800 NO RMS Displacement 0.060300 0.001200 NO Predicted change in Energy=-7.702686D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030984 -0.020546 0.026840 2 6 0 0.038115 0.014493 1.566868 3 1 0 1.074598 0.040377 1.911492 4 1 0 -0.468523 0.903513 1.948579 5 1 0 -0.449259 -0.860669 1.992111 6 6 0 -1.464573 -0.042731 -0.522630 7 7 0 -2.196668 -1.240457 -0.042361 8 1 0 -3.134497 -1.233176 -0.431256 9 1 0 -1.741600 -2.062724 -0.429508 10 1 0 -1.444713 0.001601 -1.617882 11 1 0 -2.007008 0.830158 -0.155768 12 1 0 0.471429 0.862815 -0.374972 13 1 0 0.501951 -0.899548 -0.348179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541975 0.000000 3 H 2.185849 1.092581 0.000000 4 H 2.176788 1.092127 1.768503 0.000000 5 H 2.177854 1.088244 1.772152 1.764824 0.000000 6 C 1.535444 2.574364 3.518416 2.827431 2.832633 7 N 2.486596 3.026347 4.019858 3.398078 2.708644 8 H 3.363350 3.951537 4.982659 4.163709 3.636203 9 H 2.702768 3.386404 4.223066 4.009312 2.996551 10 H 2.168925 3.513059 4.336464 3.806053 3.842719 11 H 2.159101 2.795588 3.793892 2.607795 3.146246 12 H 1.092794 2.162904 2.503625 2.506802 3.069389 13 H 1.094213 2.172100 2.513463 3.077002 2.526512 6 7 8 9 10 6 C 0.000000 7 N 1.483634 0.000000 8 H 2.052841 1.015291 0.000000 9 H 2.041026 1.016411 1.621209 0.000000 10 H 1.096329 2.142525 2.405852 2.400378 0.000000 11 H 1.091219 2.082374 2.367377 2.917901 1.772135 12 H 2.142411 3.413668 4.171217 3.668686 2.440926 13 H 2.152158 2.737204 3.652665 2.528461 2.492733 11 12 13 11 H 0.000000 12 H 2.488327 0.000000 13 H 3.053486 1.762831 0.000000 Stoichiometry C3H9N Framework group C1[X(C3H9N)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.670647 0.630625 -0.308753 2 6 0 1.566223 -0.544004 0.133828 3 1 0 2.560349 -0.467986 -0.313016 4 1 0 1.681615 -0.544002 1.219841 5 1 0 1.123865 -1.494262 -0.158755 6 6 0 -0.739018 0.590053 0.298525 7 7 0 -1.449471 -0.651189 -0.096119 8 1 0 -2.380161 -0.643106 0.309549 9 1 0 -1.585020 -0.628650 -1.103199 10 1 0 -1.299315 1.483900 0.000124 11 1 0 -0.664698 0.581791 1.387179 12 1 0 1.140011 1.571531 -0.011109 13 1 0 0.582535 0.639063 -1.399380 --------------------------------------------------------------------- Rotational constants (GHZ): 13.7080613 4.9065379 4.1754060 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 170 symmetry adapted cartesian basis functions of A symmetry. There are 162 symmetry adapted basis functions of A symmetry. 162 basis functions, 240 primitive gaussians, 170 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.7418960534 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 162 RedAO= T EigKep= 8.28D-05 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Initial guess from the checkpoint file: "/scratch/webmo-1704971/386034/Gau-23590.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999881 -0.008622 -0.002422 -0.012551 Ang= -1.77 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list 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. SCF Done: E(RB3LYP) = -174.548119824 A.U. after 9 cycles NFock= 9 Conv=0.92D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005475400 0.001713130 0.005460258 2 6 0.000160632 -0.000395560 -0.007309159 3 1 -0.000161265 0.000065076 -0.000110845 4 1 -0.000230492 0.000396844 0.001048874 5 1 -0.000556753 -0.000380929 0.001228198 6 6 0.000046153 -0.007324515 0.006089248 7 7 0.003736136 0.004303722 -0.004240103 8 1 -0.001125909 -0.000772802 0.001230369 9 1 -0.000953087 -0.002269418 0.001013982 10 1 0.001660853 0.003052055 -0.001158446 11 1 -0.000474579 0.002193781 -0.000752584 12 1 0.001634253 -0.000470386 -0.001824927 13 1 0.001739458 -0.000110999 -0.000674865 ------------------------------------------------------------------- Cartesian Forces: Max 0.007324515 RMS 0.002773695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005181698 RMS 0.001368592 Search for a local minimum. Step number 2 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.45D-03 DEPred=-7.70D-03 R= 9.67D-01 TightC=F SS= 1.41D+00 RLast= 2.94D-01 DXNew= 5.0454D-01 8.8084D-01 Trust test= 9.67D-01 RLast= 2.94D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00237 0.00238 0.03390 0.04130 Eigenvalues --- 0.04547 0.04763 0.05319 0.05462 0.05557 Eigenvalues --- 0.08381 0.09013 0.12253 0.12449 0.15579 Eigenvalues --- 0.16000 0.16000 0.16000 0.16170 0.21949 Eigenvalues --- 0.22176 0.27668 0.28535 0.30195 0.34500 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34827 0.37223 0.39421 RFO step: Lambda=-9.72316144D-04 EMin= 2.30027754D-03 Quartic linear search produced a step of 0.01367. Iteration 1 RMS(Cart)= 0.04205611 RMS(Int)= 0.00124111 Iteration 2 RMS(Cart)= 0.00135495 RMS(Int)= 0.00015968 Iteration 3 RMS(Cart)= 0.00000225 RMS(Int)= 0.00015967 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015967 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91391 -0.00518 0.00005 -0.01823 -0.01818 2.89574 R2 2.90157 -0.00347 -0.00012 -0.01250 -0.01262 2.88895 R3 2.06508 0.00104 0.00007 0.00317 0.00324 2.06833 R4 2.06776 0.00117 0.00011 0.00361 0.00372 2.07148 R5 2.06468 -0.00019 0.00007 -0.00040 -0.00033 2.06435 R6 2.06382 0.00080 0.00005 0.00242 0.00248 2.06630 R7 2.05648 0.00103 -0.00005 0.00291 0.00286 2.05934 R8 2.80366 -0.00248 -0.00094 -0.01018 -0.01112 2.79254 R9 2.07176 0.00131 0.00016 0.00414 0.00430 2.07606 R10 2.06211 0.00174 0.00003 0.00511 0.00514 2.06724 R11 1.91862 0.00056 -0.00141 -0.00142 -0.00283 1.91579 R12 1.92074 0.00102 -0.00138 -0.00011 -0.00150 1.91924 A1 1.98185 -0.00037 0.00097 0.00424 0.00517 1.98701 A2 1.90525 0.00067 -0.00007 0.00746 0.00736 1.91261 A3 1.91636 0.00002 0.00008 -0.00010 -0.00004 1.91632 A4 1.88531 0.00013 -0.00035 0.00265 0.00224 1.88755 A5 1.89704 0.00052 -0.00019 0.00365 0.00344 1.90047 A6 1.87489 -0.00102 -0.00049 -0.01934 -0.01982 1.85507 A7 1.93700 -0.00048 0.00036 -0.00275 -0.00238 1.93461 A8 1.92493 0.00098 0.00020 0.00634 0.00652 1.93145 A9 1.93042 0.00114 0.00027 0.00831 0.00856 1.93898 A10 1.88657 -0.00039 -0.00033 -0.00426 -0.00458 1.88199 A11 1.89722 -0.00031 -0.00018 -0.00202 -0.00220 1.89501 A12 1.88631 -0.00100 -0.00033 -0.00611 -0.00648 1.87983 A13 1.93535 0.00057 0.00034 0.00764 0.00797 1.94332 A14 1.91772 -0.00190 0.00010 -0.01700 -0.01709 1.90063 A15 1.90948 -0.00020 -0.00002 -0.00439 -0.00454 1.90495 A16 1.94440 0.00187 0.00046 0.02263 0.02314 1.96755 A17 1.86675 0.00039 -0.00060 0.00866 0.00807 1.87482 A18 1.88864 -0.00071 -0.00030 -0.01786 -0.01841 1.87023 A19 1.90288 0.00221 -0.00011 0.02096 0.02046 1.92334 A20 1.88480 0.00404 -0.00035 0.03216 0.03141 1.91620 A21 1.84779 -0.00143 -0.00086 0.00604 0.00437 1.85216 D1 -3.13079 0.00004 0.00015 -0.01317 -0.01303 3.13937 D2 -1.04054 -0.00012 0.00009 -0.01612 -0.01605 -1.05660 D3 1.04515 -0.00001 -0.00003 -0.01436 -0.01439 1.03076 D4 -1.02628 0.00043 0.00029 -0.00167 -0.00137 -1.02765 D5 1.06396 0.00027 0.00023 -0.00463 -0.00439 1.05957 D6 -3.13352 0.00038 0.00011 -0.00287 -0.00273 -3.13625 D7 1.02478 -0.00040 -0.00031 -0.02077 -0.02108 1.00370 D8 3.11502 -0.00056 -0.00036 -0.02372 -0.02410 3.09092 D9 -1.08247 -0.00045 -0.00048 -0.02196 -0.02244 -1.10491 D10 -1.05113 0.00018 -0.00005 -0.06617 -0.06626 -1.11739 D11 3.07485 -0.00126 -0.00091 -0.08834 -0.08915 2.98570 D12 1.00375 0.00087 -0.00059 -0.05369 -0.05437 0.94938 D13 3.11634 -0.00052 -0.00035 -0.08023 -0.08061 3.03573 D14 0.95913 -0.00196 -0.00120 -0.10240 -0.10350 0.85564 D15 -1.11197 0.00017 -0.00089 -0.06775 -0.06872 -1.18069 D16 1.08720 0.00034 0.00055 -0.06075 -0.06023 1.02697 D17 -1.07001 -0.00110 -0.00031 -0.08291 -0.08312 -1.15312 D18 -3.14111 0.00103 0.00001 -0.04827 -0.04833 3.09374 D19 -3.12872 -0.00063 0.00018 -0.07018 -0.07027 3.08420 D20 -1.12873 0.00096 -0.00111 -0.03531 -0.03624 -1.16498 D21 -0.98690 -0.00135 0.00082 -0.07063 -0.06997 -1.05688 D22 1.01308 0.00024 -0.00047 -0.03576 -0.03595 0.97713 D23 1.07371 -0.00094 0.00036 -0.07442 -0.07429 0.99942 D24 3.07370 0.00065 -0.00093 -0.03955 -0.04027 3.03343 Item Value Threshold Converged? Maximum Force 0.005182 0.000450 NO RMS Force 0.001369 0.000300 NO Maximum Displacement 0.165727 0.001800 NO RMS Displacement 0.042068 0.001200 NO Predicted change in Energy=-5.337010D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037501 -0.031436 0.037998 2 6 0 0.039948 0.035618 1.566927 3 1 0 1.079187 0.047126 1.903377 4 1 0 -0.442254 0.944032 1.938238 5 1 0 -0.463155 -0.816759 2.022900 6 6 0 -1.465200 -0.054053 -0.508160 7 7 0 -2.184246 -1.273240 -0.083543 8 1 0 -3.143886 -1.244986 -0.409221 9 1 0 -1.763182 -2.089405 -0.517207 10 1 0 -1.430208 0.059493 -1.600322 11 1 0 -2.014581 0.804917 -0.111863 12 1 0 0.479031 0.831567 -0.393715 13 1 0 0.494314 -0.919769 -0.322076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532357 0.000000 3 H 2.175501 1.092405 0.000000 4 H 2.174000 1.093438 1.766476 0.000000 5 H 2.176638 1.089757 1.771836 1.762949 0.000000 6 C 1.528765 2.565053 3.507086 2.833276 2.827027 7 N 2.483015 3.063364 4.042426 3.469644 2.758193 8 H 3.364868 3.960039 4.985179 4.195376 3.644847 9 H 2.742529 3.480031 4.301518 4.120170 3.124395 10 H 2.152207 3.491904 4.309655 3.778871 3.851071 11 H 2.151927 2.762471 3.769196 2.587369 3.097413 12 H 1.094512 2.161122 2.500434 2.509864 3.073227 13 H 1.096182 2.165073 2.495917 3.075700 2.535009 6 7 8 9 10 6 C 0.000000 7 N 1.477750 0.000000 8 H 2.060606 1.013792 0.000000 9 H 2.057069 1.015620 1.622050 0.000000 10 H 1.098606 2.155312 2.461113 2.429356 0.000000 11 H 1.093938 2.085264 2.359206 2.933360 1.764273 12 H 2.139499 3.408734 4.175864 3.684406 2.386880 13 H 2.150298 2.712291 3.653745 2.549983 2.509313 11 12 13 11 H 0.000000 12 H 2.509632 0.000000 13 H 3.051767 1.752867 0.000000 Stoichiometry C3H9N Framework group C1[X(C3H9N)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.667275 0.611553 -0.316169 2 6 0 1.578596 -0.536149 0.131484 3 1 0 2.558160 -0.463823 -0.346608 4 1 0 1.731389 -0.507847 1.213824 5 1 0 1.141865 -1.503302 -0.116409 6 6 0 -0.726333 0.574927 0.311238 7 7 0 -1.473916 -0.628508 -0.109010 8 1 0 -2.372902 -0.663092 0.358325 9 1 0 -1.674710 -0.578797 -1.103341 10 1 0 -1.251590 1.508150 0.066015 11 1 0 -0.628667 0.536143 1.400117 12 1 0 1.131142 1.569399 -0.060605 13 1 0 0.565502 0.600741 -1.407563 --------------------------------------------------------------------- Rotational constants (GHZ): 14.0149080 4.8263394 4.1632740 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 170 symmetry adapted cartesian basis functions of A symmetry. There are 162 symmetry adapted basis functions of A symmetry. 162 basis functions, 240 primitive gaussians, 170 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.7941229631 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 162 RedAO= T EigKep= 8.07D-05 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Initial guess from the checkpoint file: "/scratch/webmo-1704971/386034/Gau-23590.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999987 -0.001102 -0.004403 0.002169 Ang= -0.58 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list 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. SCF Done: E(RB3LYP) = -174.548704421 A.U. after 9 cycles NFock= 9 Conv=0.73D-08 -V/T= 2.0048 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001019176 0.000449701 0.002242864 2 6 0.000279289 0.000033659 -0.002115106 3 1 -0.000025034 -0.000094071 0.000471314 4 1 0.000056096 0.000213660 0.000291244 5 1 -0.000122530 -0.000321927 0.000167470 6 6 -0.000943179 -0.003519699 0.001496084 7 7 0.002380796 0.003314809 -0.001565070 8 1 -0.001334745 0.000217862 0.000424882 9 1 0.000566440 -0.000699711 0.000096803 10 1 -0.000191631 0.000470120 -0.000612410 11 1 -0.000429799 0.000171853 -0.000223585 12 1 0.000381698 -0.000099129 -0.000479787 13 1 0.000401774 -0.000137127 -0.000194704 ------------------------------------------------------------------- Cartesian Forces: Max 0.003519699 RMS 0.001135534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003418550 RMS 0.000574022 Search for a local minimum. Step number 3 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -5.85D-04 DEPred=-5.34D-04 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 2.76D-01 DXNew= 8.4853D-01 8.2703D-01 Trust test= 1.10D+00 RLast= 2.76D-01 DXMaxT set to 8.27D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00221 0.00236 0.00269 0.03278 0.03565 Eigenvalues --- 0.04216 0.04684 0.05290 0.05432 0.05510 Eigenvalues --- 0.08466 0.09224 0.12234 0.12439 0.15015 Eigenvalues --- 0.16000 0.16000 0.16019 0.16545 0.22070 Eigenvalues --- 0.22139 0.25260 0.28591 0.31535 0.34551 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34817 Eigenvalues --- 0.34948 0.37280 0.39734 RFO step: Lambda=-1.29547865D-04 EMin= 2.20676788D-03 Quartic linear search produced a step of 0.23588. Iteration 1 RMS(Cart)= 0.01784609 RMS(Int)= 0.00046612 Iteration 2 RMS(Cart)= 0.00047226 RMS(Int)= 0.00006961 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00006961 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89574 -0.00118 -0.00429 -0.00313 -0.00742 2.88832 R2 2.88895 0.00009 -0.00298 0.00157 -0.00140 2.88754 R3 2.06833 0.00029 0.00077 0.00080 0.00156 2.06989 R4 2.07148 0.00037 0.00088 0.00108 0.00196 2.07344 R5 2.06435 0.00012 -0.00008 0.00056 0.00048 2.06483 R6 2.06630 0.00025 0.00058 0.00071 0.00129 2.06759 R7 2.05934 0.00038 0.00067 0.00097 0.00165 2.06099 R8 2.79254 -0.00342 -0.00262 -0.01411 -0.01673 2.77581 R9 2.07606 0.00065 0.00102 0.00209 0.00311 2.07917 R10 2.06724 0.00027 0.00121 0.00046 0.00167 2.06892 R11 1.91579 0.00113 -0.00067 0.00200 0.00133 1.91712 R12 1.91924 0.00076 -0.00035 0.00065 0.00030 1.91954 A1 1.98701 0.00007 0.00122 0.00236 0.00355 1.99057 A2 1.91261 0.00021 0.00174 0.00372 0.00542 1.91803 A3 1.91632 -0.00009 -0.00001 -0.00220 -0.00221 1.91411 A4 1.88755 -0.00000 0.00053 0.00163 0.00211 1.88966 A5 1.90047 0.00001 0.00081 -0.00212 -0.00131 1.89916 A6 1.85507 -0.00021 -0.00467 -0.00378 -0.00844 1.84662 A7 1.93461 0.00059 -0.00056 0.00536 0.00479 1.93940 A8 1.93145 0.00025 0.00154 0.00188 0.00341 1.93486 A9 1.93898 -0.00016 0.00202 -0.00220 -0.00019 1.93879 A10 1.88199 -0.00036 -0.00108 -0.00196 -0.00305 1.87894 A11 1.89501 -0.00029 -0.00052 -0.00293 -0.00345 1.89156 A12 1.87983 -0.00006 -0.00153 -0.00039 -0.00192 1.87791 A13 1.94332 -0.00051 0.00188 -0.00231 -0.00044 1.94288 A14 1.90063 0.00030 -0.00403 0.00599 0.00190 1.90253 A15 1.90495 0.00031 -0.00107 0.00193 0.00083 1.90578 A16 1.96755 0.00027 0.00546 0.00181 0.00727 1.97482 A17 1.87482 -0.00005 0.00190 -0.00449 -0.00258 1.87224 A18 1.87023 -0.00032 -0.00434 -0.00311 -0.00750 1.86273 A19 1.92334 0.00051 0.00483 0.00564 0.01029 1.93363 A20 1.91620 0.00025 0.00741 0.00217 0.00939 1.92559 A21 1.85216 0.00020 0.00103 0.00860 0.00927 1.86143 D1 3.13937 -0.00017 -0.00307 -0.02187 -0.02495 3.11442 D2 -1.05660 -0.00008 -0.00379 -0.01961 -0.02341 -1.08000 D3 1.03076 -0.00009 -0.00339 -0.02029 -0.02370 1.00706 D4 -1.02765 0.00003 -0.00032 -0.01543 -0.01574 -1.04338 D5 1.05957 0.00012 -0.00104 -0.01317 -0.01419 1.04538 D6 -3.13625 0.00011 -0.00064 -0.01385 -0.01448 3.13245 D7 1.00370 -0.00015 -0.00497 -0.01912 -0.02409 0.97961 D8 3.09092 -0.00006 -0.00569 -0.01686 -0.02255 3.06837 D9 -1.10491 -0.00008 -0.00529 -0.01754 -0.02284 -1.12774 D10 -1.11739 0.00024 -0.01563 0.01696 0.00133 -1.11606 D11 2.98570 0.00004 -0.02103 0.01196 -0.00904 2.97666 D12 0.94938 0.00007 -0.01282 0.01124 -0.00160 0.94778 D13 3.03573 -0.00007 -0.01901 0.00946 -0.00956 3.02616 D14 0.85564 -0.00027 -0.02441 0.00446 -0.01993 0.83570 D15 -1.18069 -0.00024 -0.01621 0.00374 -0.01249 -1.19318 D16 1.02697 0.00017 -0.01421 0.01416 -0.00005 1.02692 D17 -1.15312 -0.00003 -0.01961 0.00916 -0.01042 -1.16354 D18 3.09374 0.00000 -0.01140 0.00844 -0.00298 3.09076 D19 3.08420 -0.00049 -0.01658 -0.05008 -0.06676 3.01743 D20 -1.16498 0.00019 -0.00855 -0.03503 -0.04350 -1.20847 D21 -1.05688 -0.00028 -0.01651 -0.04263 -0.05922 -1.11609 D22 0.97713 0.00040 -0.00848 -0.02759 -0.03595 0.94119 D23 0.99942 -0.00055 -0.01752 -0.04828 -0.06591 0.93351 D24 3.03343 0.00014 -0.00950 -0.03324 -0.04264 2.99079 Item Value Threshold Converged? Maximum Force 0.003419 0.000450 NO RMS Force 0.000574 0.000300 NO Maximum Displacement 0.086060 0.001800 NO RMS Displacement 0.017917 0.001200 NO Predicted change in Energy=-8.857917D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037703 -0.027818 0.040656 2 6 0 0.037221 0.038696 1.565801 3 1 0 1.074353 0.032985 1.909653 4 1 0 -0.431174 0.954228 1.939315 5 1 0 -0.480724 -0.806133 2.021285 6 6 0 -1.461884 -0.061528 -0.511997 7 7 0 -2.168919 -1.278732 -0.092261 8 1 0 -3.145647 -1.239502 -0.363680 9 1 0 -1.771837 -2.093417 -0.550973 10 1 0 -1.425283 0.062400 -1.604633 11 1 0 -2.021689 0.792249 -0.116621 12 1 0 0.479717 0.833281 -0.395865 13 1 0 0.501837 -0.913604 -0.317345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528432 0.000000 3 H 2.175664 1.092661 0.000000 4 H 2.173509 1.094123 1.765270 0.000000 5 H 2.173691 1.090628 1.770549 1.762965 0.000000 6 C 1.528022 2.564099 3.507965 2.846586 2.816847 7 N 2.474779 3.058078 4.030766 3.483269 2.745984 8 H 3.360205 3.935395 4.959401 4.181458 3.602455 9 H 2.761148 3.507040 4.321696 4.157769 3.152869 10 H 2.154181 3.491580 4.312685 3.787239 3.846274 11 H 2.152544 2.763601 3.777266 2.604389 3.082213 12 H 1.095339 2.162244 2.511867 2.509466 3.074531 13 H 1.097217 2.160783 2.486630 3.074381 2.538931 6 7 8 9 10 6 C 0.000000 7 N 1.468898 0.000000 8 H 2.060261 1.014497 0.000000 9 H 2.055763 1.015777 1.628374 0.000000 10 H 1.100251 2.153811 2.488888 2.424427 0.000000 11 H 1.094824 2.076350 2.335022 2.928848 1.761408 12 H 2.141025 3.401184 4.176210 3.695824 2.384199 13 H 2.149447 2.704981 3.662307 2.572185 2.514655 11 12 13 11 H 0.000000 12 H 2.517279 0.000000 13 H 3.052606 1.748789 0.000000 Stoichiometry C3H9N Framework group C1[X(C3H9N)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.666769 0.611594 -0.310475 2 6 0 1.577681 -0.534558 0.128475 3 1 0 2.551162 -0.474547 -0.364113 4 1 0 1.749830 -0.503640 1.208528 5 1 0 1.132274 -1.501879 -0.106838 6 6 0 -0.728564 0.571115 0.311022 7 7 0 -1.469265 -0.623056 -0.116741 8 1 0 -2.345506 -0.703335 0.388195 9 1 0 -1.706225 -0.557111 -1.102289 10 1 0 -1.251666 1.510793 0.078811 11 1 0 -0.635899 0.523078 1.400859 12 1 0 1.127874 1.572243 -0.056896 13 1 0 0.567695 0.606880 -1.403200 --------------------------------------------------------------------- Rotational constants (GHZ): 14.0707582 4.8369340 4.1746859 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 170 symmetry adapted cartesian basis functions of A symmetry. There are 162 symmetry adapted basis functions of A symmetry. 162 basis functions, 240 primitive gaussians, 170 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9561853231 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 162 RedAO= T EigKep= 7.88D-05 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Initial guess from the checkpoint file: "/scratch/webmo-1704971/386034/Gau-23590.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999996 -0.002605 -0.000749 -0.000356 Ang= -0.31 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list 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. SCF Done: E(RB3LYP) = -174.548783932 A.U. after 9 cycles NFock= 9 Conv=0.32D-08 -V/T= 2.0048 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001140413 -0.000069918 -0.000370702 2 6 -0.000221104 0.000289099 0.000422942 3 1 -0.000009219 -0.000018811 0.000022434 4 1 0.000067336 0.000010866 -0.000013316 5 1 0.000043440 -0.000054827 -0.000206605 6 6 -0.000694352 0.000586326 0.000396678 7 7 -0.000227505 -0.000443833 -0.000540344 8 1 -0.000043002 -0.000042696 0.000127674 9 1 0.000031424 -0.000230571 0.000132045 10 1 0.000020059 -0.000129143 0.000032558 11 1 0.000178789 0.000150125 -0.000115145 12 1 -0.000105367 0.000027813 0.000111931 13 1 -0.000180912 -0.000074430 -0.000000148 ------------------------------------------------------------------- Cartesian Forces: Max 0.001140413 RMS 0.000302623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000676168 RMS 0.000172159 Search for a local minimum. Step number 4 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.95D-05 DEPred=-8.86D-05 R= 8.98D-01 TightC=F SS= 1.41D+00 RLast= 1.52D-01 DXNew= 1.3909D+00 4.5603D-01 Trust test= 8.98D-01 RLast= 1.52D-01 DXMaxT set to 8.27D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00224 0.00236 0.00263 0.03223 0.03393 Eigenvalues --- 0.04180 0.04776 0.05230 0.05416 0.05475 Eigenvalues --- 0.08505 0.09210 0.12389 0.12603 0.14751 Eigenvalues --- 0.15999 0.16000 0.16098 0.16577 0.22003 Eigenvalues --- 0.22234 0.27135 0.28977 0.32124 0.34517 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34822 Eigenvalues --- 0.34979 0.37321 0.38597 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-1.22103242D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.99936 0.00064 Iteration 1 RMS(Cart)= 0.00496110 RMS(Int)= 0.00001126 Iteration 2 RMS(Cart)= 0.00001727 RMS(Int)= 0.00000158 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000158 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88832 0.00023 0.00000 0.00078 0.00079 2.88910 R2 2.88754 0.00068 0.00000 0.00239 0.00239 2.88993 R3 2.06989 -0.00007 -0.00000 -0.00018 -0.00018 2.06971 R4 2.07344 -0.00003 -0.00000 -0.00006 -0.00006 2.07338 R5 2.06483 -0.00000 -0.00000 0.00003 0.00003 2.06486 R6 2.06759 -0.00002 -0.00000 -0.00005 -0.00006 2.06754 R7 2.06099 -0.00007 -0.00000 -0.00016 -0.00016 2.06083 R8 2.77581 0.00063 0.00001 0.00128 0.00130 2.77711 R9 2.07917 -0.00005 -0.00000 -0.00006 -0.00006 2.07911 R10 2.06892 -0.00002 -0.00000 -0.00007 -0.00007 2.06884 R11 1.91712 0.00001 -0.00000 0.00004 0.00004 1.91716 R12 1.91954 0.00014 -0.00000 0.00029 0.00029 1.91983 A1 1.99057 -0.00029 -0.00000 -0.00150 -0.00151 1.98906 A2 1.91803 0.00001 -0.00000 -0.00028 -0.00028 1.91775 A3 1.91411 0.00018 0.00000 0.00100 0.00100 1.91510 A4 1.88966 0.00012 -0.00000 0.00022 0.00022 1.88988 A5 1.89916 -0.00002 0.00000 -0.00077 -0.00076 1.89840 A6 1.84662 0.00003 0.00001 0.00155 0.00156 1.84818 A7 1.93940 0.00007 -0.00000 0.00062 0.00062 1.94002 A8 1.93486 0.00006 -0.00000 0.00060 0.00059 1.93546 A9 1.93879 -0.00029 0.00000 -0.00201 -0.00200 1.93679 A10 1.87894 -0.00003 0.00000 0.00003 0.00003 1.87897 A11 1.89156 0.00007 0.00000 -0.00017 -0.00017 1.89140 A12 1.87791 0.00014 0.00000 0.00098 0.00098 1.87889 A13 1.94288 0.00018 0.00000 0.00065 0.00065 1.94353 A14 1.90253 -0.00006 -0.00000 -0.00108 -0.00109 1.90145 A15 1.90578 -0.00014 -0.00000 0.00029 0.00028 1.90606 A16 1.97482 -0.00020 -0.00000 -0.00243 -0.00244 1.97238 A17 1.87224 0.00020 0.00000 0.00288 0.00288 1.87512 A18 1.86273 0.00002 0.00000 -0.00019 -0.00018 1.86255 A19 1.93363 0.00015 -0.00001 0.00178 0.00177 1.93540 A20 1.92559 0.00030 -0.00001 0.00234 0.00233 1.92793 A21 1.86143 -0.00007 -0.00001 0.00159 0.00157 1.86300 D1 3.11442 -0.00006 0.00002 -0.00282 -0.00281 3.11161 D2 -1.08000 -0.00002 0.00001 -0.00198 -0.00197 -1.08197 D3 1.00706 0.00001 0.00002 -0.00167 -0.00166 1.00541 D4 -1.04338 -0.00010 0.00001 -0.00380 -0.00379 -1.04718 D5 1.04538 -0.00006 0.00001 -0.00296 -0.00295 1.04243 D6 3.13245 -0.00004 0.00001 -0.00265 -0.00264 3.12981 D7 0.97961 0.00005 0.00002 -0.00152 -0.00150 0.97811 D8 3.06837 0.00009 0.00001 -0.00068 -0.00066 3.06771 D9 -1.12774 0.00011 0.00001 -0.00037 -0.00035 -1.12809 D10 -1.11606 -0.00020 -0.00000 -0.01083 -0.01084 -1.12690 D11 2.97666 -0.00002 0.00001 -0.00738 -0.00738 2.96928 D12 0.94778 0.00007 0.00000 -0.00671 -0.00671 0.94108 D13 3.02616 -0.00011 0.00001 -0.00962 -0.00961 3.01655 D14 0.83570 0.00007 0.00001 -0.00616 -0.00615 0.82955 D15 -1.19318 0.00016 0.00001 -0.00549 -0.00548 -1.19866 D16 1.02692 -0.00020 0.00000 -0.01116 -0.01116 1.01576 D17 -1.16354 -0.00002 0.00001 -0.00771 -0.00770 -1.17125 D18 3.09076 0.00007 0.00000 -0.00703 -0.00703 3.08373 D19 3.01743 -0.00003 0.00004 0.00244 0.00248 3.01991 D20 -1.20847 0.00016 0.00003 0.00697 0.00700 -1.20148 D21 -1.11609 -0.00013 0.00004 -0.00031 -0.00027 -1.11636 D22 0.94119 0.00006 0.00002 0.00422 0.00425 0.94543 D23 0.93351 -0.00009 0.00004 -0.00008 -0.00004 0.93346 D24 2.99079 0.00010 0.00003 0.00445 0.00448 2.99526 Item Value Threshold Converged? Maximum Force 0.000676 0.000450 NO RMS Force 0.000172 0.000300 YES Maximum Displacement 0.012149 0.001800 NO RMS Displacement 0.004960 0.001200 NO Predicted change in Energy=-6.112428D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037151 -0.029111 0.041138 2 6 0 0.038415 0.041695 1.566475 3 1 0 1.075366 0.031522 1.910824 4 1 0 -0.425613 0.960257 1.937911 5 1 0 -0.483452 -0.800265 2.022588 6 6 0 -1.463586 -0.060734 -0.509314 7 7 0 -2.169307 -1.282113 -0.097165 8 1 0 -3.146285 -1.244253 -0.367949 9 1 0 -1.769619 -2.095376 -0.556474 10 1 0 -1.427934 0.067574 -1.601444 11 1 0 -2.022682 0.791714 -0.110192 12 1 0 0.481494 0.829944 -0.397709 13 1 0 0.498622 -0.917748 -0.315356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528848 0.000000 3 H 2.176487 1.092679 0.000000 4 H 2.174280 1.094094 1.765281 0.000000 5 H 2.172558 1.090542 1.770388 1.763506 0.000000 6 C 1.529286 2.564254 3.508825 2.847581 2.813911 7 N 2.476940 3.064996 4.035537 3.494313 2.750934 8 H 3.363129 3.941824 4.964146 4.192721 3.605895 9 H 2.761891 3.513257 4.324950 4.167157 3.159604 10 H 2.154461 3.490925 4.313216 3.785309 3.844320 11 H 2.153830 2.760771 3.776280 2.602645 3.074472 12 H 1.095242 2.162330 2.513858 2.508972 3.073522 13 H 1.097186 2.161853 2.487895 3.075438 2.538553 6 7 8 9 10 6 C 0.000000 7 N 1.469583 0.000000 8 H 2.062081 1.014517 0.000000 9 H 2.058069 1.015930 1.629467 0.000000 10 H 1.100219 2.152706 2.489002 2.426327 0.000000 11 H 1.094785 2.079045 2.339676 2.932320 1.761232 12 H 2.142219 3.402625 4.178990 3.694620 2.382457 13 H 2.149966 2.701520 3.659879 2.567073 2.517240 11 12 13 11 H 0.000000 12 H 2.520917 0.000000 13 H 3.053084 1.749715 0.000000 Stoichiometry C3H9N Framework group C1[X(C3H9N)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.667065 0.609940 -0.313225 2 6 0 1.580302 -0.533629 0.129070 3 1 0 2.551653 -0.477443 -0.368189 4 1 0 1.757247 -0.496627 1.208126 5 1 0 1.132600 -1.501379 -0.099637 6 6 0 -0.727176 0.569465 0.313807 7 7 0 -1.473528 -0.620802 -0.117352 8 1 0 -2.349419 -0.701350 0.388190 9 1 0 -1.709694 -0.554104 -1.103197 10 1 0 -1.249151 1.510587 0.085085 11 1 0 -0.630887 0.519502 1.403204 12 1 0 1.127809 1.571940 -0.064579 13 1 0 0.563394 0.599834 -1.405455 --------------------------------------------------------------------- Rotational constants (GHZ): 14.0946934 4.8203131 4.1687063 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 170 symmetry adapted cartesian basis functions of A symmetry. There are 162 symmetry adapted basis functions of A symmetry. 162 basis functions, 240 primitive gaussians, 170 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.8933625504 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 162 RedAO= T EigKep= 7.93D-05 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Initial guess from the checkpoint file: "/scratch/webmo-1704971/386034/Gau-23590.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000414 -0.000475 0.000261 Ang= 0.08 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. SCF Done: E(RB3LYP) = -174.548789850 A.U. after 7 cycles NFock= 7 Conv=0.89D-08 -V/T= 2.0048 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000355552 0.000026162 -0.000136033 2 6 -0.000121202 0.000038313 0.000156716 3 1 -0.000011247 -0.000015001 -0.000000900 4 1 0.000039220 -0.000015174 -0.000066773 5 1 -0.000005668 -0.000057465 -0.000028535 6 6 -0.000213675 -0.000012309 -0.000103349 7 7 -0.000029063 -0.000066668 -0.000036424 8 1 0.000099809 0.000019957 0.000058991 9 1 -0.000007184 0.000125638 0.000060639 10 1 0.000045113 0.000012094 0.000011817 11 1 0.000052649 -0.000069368 0.000015814 12 1 -0.000092399 -0.000006523 0.000024182 13 1 -0.000111905 0.000020344 0.000043855 ------------------------------------------------------------------- Cartesian Forces: Max 0.000355552 RMS 0.000091664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000185892 RMS 0.000055899 Search for a local minimum. Step number 5 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -5.92D-06 DEPred=-6.11D-06 R= 9.68D-01 TightC=F SS= 1.41D+00 RLast= 2.83D-02 DXNew= 1.3909D+00 8.4766D-02 Trust test= 9.68D-01 RLast= 2.83D-02 DXMaxT set to 8.27D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00219 0.00235 0.00294 0.03096 0.03423 Eigenvalues --- 0.04282 0.04567 0.05369 0.05403 0.05474 Eigenvalues --- 0.08444 0.09127 0.12381 0.12713 0.15095 Eigenvalues --- 0.15566 0.16000 0.16071 0.16585 0.21370 Eigenvalues --- 0.22440 0.27267 0.28924 0.32142 0.34613 Eigenvalues --- 0.34803 0.34813 0.34813 0.34813 0.34900 Eigenvalues --- 0.35308 0.37361 0.40549 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-1.46348990D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.84360 0.18318 -0.02678 Iteration 1 RMS(Cart)= 0.00200657 RMS(Int)= 0.00000196 Iteration 2 RMS(Cart)= 0.00000218 RMS(Int)= 0.00000111 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88910 0.00005 -0.00032 0.00053 0.00021 2.88931 R2 2.88993 0.00005 -0.00041 0.00080 0.00038 2.89032 R3 2.06971 -0.00006 0.00007 -0.00024 -0.00017 2.06954 R4 2.07338 -0.00009 0.00006 -0.00029 -0.00023 2.07315 R5 2.06486 -0.00001 0.00001 -0.00003 -0.00003 2.06484 R6 2.06754 -0.00005 0.00004 -0.00019 -0.00014 2.06739 R7 2.06083 0.00003 0.00007 0.00001 0.00008 2.06090 R8 2.77711 -0.00007 -0.00065 0.00060 -0.00005 2.77706 R9 2.07911 -0.00001 0.00009 -0.00011 -0.00002 2.07909 R10 2.06884 -0.00007 0.00006 -0.00025 -0.00019 2.06865 R11 1.91716 -0.00011 0.00003 -0.00039 -0.00036 1.91680 R12 1.91983 -0.00013 -0.00004 -0.00033 -0.00036 1.91947 A1 1.98906 -0.00019 0.00033 -0.00155 -0.00122 1.98784 A2 1.91775 0.00008 0.00019 0.00047 0.00066 1.91841 A3 1.91510 0.00005 -0.00021 0.00030 0.00009 1.91519 A4 1.88988 0.00003 0.00002 0.00009 0.00012 1.88999 A5 1.89840 0.00002 0.00008 -0.00061 -0.00052 1.89788 A6 1.84818 0.00001 -0.00047 0.00151 0.00104 1.84921 A7 1.94002 0.00002 0.00003 0.00007 0.00010 1.94012 A8 1.93546 -0.00006 -0.00000 -0.00021 -0.00021 1.93525 A9 1.93679 -0.00005 0.00031 -0.00082 -0.00051 1.93628 A10 1.87897 0.00002 -0.00009 0.00018 0.00009 1.87906 A11 1.89140 0.00001 -0.00007 0.00005 -0.00002 1.89138 A12 1.87889 0.00007 -0.00021 0.00078 0.00058 1.87947 A13 1.94353 -0.00014 -0.00011 -0.00045 -0.00056 1.94297 A14 1.90145 0.00002 0.00022 -0.00031 -0.00009 1.90136 A15 1.90606 0.00001 -0.00002 -0.00035 -0.00037 1.90569 A16 1.97238 0.00009 0.00058 0.00008 0.00066 1.97304 A17 1.87512 0.00002 -0.00052 0.00059 0.00007 1.87519 A18 1.86255 0.00000 -0.00017 0.00047 0.00030 1.86285 A19 1.93540 0.00001 -0.00000 0.00043 0.00043 1.93583 A20 1.92793 -0.00006 -0.00011 0.00029 0.00018 1.92810 A21 1.86300 0.00004 0.00000 0.00057 0.00056 1.86357 D1 3.11161 -0.00002 -0.00023 -0.00221 -0.00243 3.10917 D2 -1.08197 -0.00002 -0.00032 -0.00207 -0.00239 -1.08436 D3 1.00541 -0.00001 -0.00038 -0.00176 -0.00214 1.00327 D4 -1.04718 -0.00005 0.00017 -0.00282 -0.00264 -1.04982 D5 1.04243 -0.00005 0.00008 -0.00268 -0.00260 1.03983 D6 3.12981 -0.00004 0.00003 -0.00237 -0.00235 3.12746 D7 0.97811 0.00004 -0.00041 -0.00055 -0.00096 0.97715 D8 3.06771 0.00004 -0.00050 -0.00041 -0.00091 3.06680 D9 -1.12809 0.00005 -0.00056 -0.00010 -0.00066 -1.12875 D10 -1.12690 0.00006 0.00173 0.00112 0.00285 -1.12404 D11 2.96928 0.00002 0.00091 0.00156 0.00247 2.97175 D12 0.94108 0.00000 0.00101 0.00136 0.00236 0.94344 D13 3.01655 0.00005 0.00125 0.00149 0.00274 3.01929 D14 0.82955 0.00002 0.00043 0.00193 0.00235 0.83190 D15 -1.19866 -0.00000 0.00052 0.00173 0.00225 -1.19641 D16 1.01576 0.00001 0.00174 -0.00001 0.00173 1.01749 D17 -1.17125 -0.00002 0.00093 0.00042 0.00135 -1.16990 D18 3.08373 -0.00004 0.00102 0.00022 0.00124 3.08497 D19 3.01991 -0.00003 -0.00218 0.00014 -0.00204 3.01787 D20 -1.20148 -0.00001 -0.00226 0.00130 -0.00096 -1.20243 D21 -1.11636 -0.00004 -0.00154 -0.00055 -0.00209 -1.11846 D22 0.94543 -0.00002 -0.00163 0.00061 -0.00101 0.94442 D23 0.93346 0.00003 -0.00176 0.00046 -0.00130 0.93216 D24 2.99526 0.00005 -0.00184 0.00162 -0.00022 2.99504 Item Value Threshold Converged? Maximum Force 0.000186 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.006995 0.001800 NO RMS Displacement 0.002007 0.001200 NO Predicted change in Energy=-7.316891D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036459 -0.028099 0.040334 2 6 0 0.037392 0.040924 1.565945 3 1 0 1.073870 0.028987 1.911613 4 1 0 -0.425906 0.959672 1.937609 5 1 0 -0.486039 -0.801225 2.020013 6 6 0 -1.463129 -0.060531 -0.510027 7 7 0 -2.168122 -1.281547 -0.095655 8 1 0 -3.145525 -1.244158 -0.364248 9 1 0 -1.768990 -2.095218 -0.554300 10 1 0 -1.427496 0.066605 -1.602283 11 1 0 -2.021961 0.792247 -0.111523 12 1 0 0.481332 0.831858 -0.397526 13 1 0 0.499301 -0.916409 -0.316619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528956 0.000000 3 H 2.176643 1.092665 0.000000 4 H 2.174169 1.094018 1.765270 0.000000 5 H 2.172320 1.090584 1.770400 1.763850 0.000000 6 C 1.529489 2.563497 3.508378 2.847379 2.811484 7 N 2.476613 3.061721 4.032014 3.491782 2.745208 8 H 3.362852 3.938025 4.960215 4.189479 3.599133 9 H 2.761926 3.510208 4.321438 4.164833 3.153961 10 H 2.154564 3.490592 4.313435 3.785708 3.841940 11 H 2.153659 2.760312 3.776217 2.602761 3.072729 12 H 1.095151 2.162841 2.515518 2.508441 3.073641 13 H 1.097064 2.161920 2.487754 3.075261 2.538506 6 7 8 9 10 6 C 0.000000 7 N 1.469557 0.000000 8 H 2.062203 1.014326 0.000000 9 H 2.058024 1.015738 1.629501 0.000000 10 H 1.100208 2.153130 2.490473 2.426596 0.000000 11 H 1.094682 2.078999 2.339490 2.932150 1.761338 12 H 2.142415 3.402530 4.179120 3.695443 2.383417 13 H 2.149667 2.701351 3.659842 2.567338 2.516307 11 12 13 11 H 0.000000 12 H 2.519890 0.000000 13 H 3.052595 1.750230 0.000000 Stoichiometry C3H9N Framework group C1[X(C3H9N)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.667494 0.610990 -0.312925 2 6 0 1.578601 -0.534514 0.129129 3 1 0 2.549771 -0.480657 -0.368711 4 1 0 1.756139 -0.497443 1.208009 5 1 0 1.128334 -1.501132 -0.099521 6 6 0 -0.727268 0.570258 0.313428 7 7 0 -1.471949 -0.621146 -0.117391 8 1 0 -2.347232 -0.703618 0.388510 9 1 0 -1.708157 -0.555272 -1.103083 10 1 0 -1.249483 1.510995 0.083730 11 1 0 -0.631173 0.520976 1.402770 12 1 0 1.128641 1.572288 -0.062714 13 1 0 0.563841 0.601480 -1.405040 --------------------------------------------------------------------- Rotational constants (GHZ): 14.0751913 4.8278670 4.1721203 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 170 symmetry adapted cartesian basis functions of A symmetry. There are 162 symmetry adapted basis functions of A symmetry. 162 basis functions, 240 primitive gaussians, 170 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9124146049 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 162 RedAO= T EigKep= 7.93D-05 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Initial guess from the checkpoint file: "/scratch/webmo-1704971/386034/Gau-23590.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000021 0.000086 0.000082 Ang= -0.01 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. SCF Done: E(RB3LYP) = -174.548790606 A.U. after 6 cycles NFock= 6 Conv=0.82D-08 -V/T= 2.0048 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000081994 -0.000028471 -0.000025412 2 6 -0.000003027 -0.000002430 0.000068891 3 1 0.000002923 0.000003973 0.000005421 4 1 0.000005015 -0.000004610 -0.000021946 5 1 0.000001485 0.000007378 -0.000020421 6 6 -0.000072540 -0.000024319 -0.000032370 7 7 0.000038496 0.000067741 0.000011642 8 1 -0.000024406 0.000016392 -0.000011964 9 1 0.000021237 0.000006404 -0.000018272 10 1 -0.000008661 -0.000015259 0.000006248 11 1 -0.000006616 -0.000028831 0.000008807 12 1 -0.000026753 -0.000013280 0.000012304 13 1 -0.000009147 0.000015312 0.000017073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081994 RMS 0.000028595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000094431 RMS 0.000019825 Search for a local minimum. Step number 6 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -7.56D-07 DEPred=-7.32D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 1.00D-02 DXMaxT set to 8.27D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00213 0.00236 0.00310 0.03341 0.03411 Eigenvalues --- 0.04029 0.04501 0.05348 0.05422 0.05479 Eigenvalues --- 0.08431 0.09326 0.12399 0.12715 0.14722 Eigenvalues --- 0.15244 0.16004 0.16073 0.16558 0.20848 Eigenvalues --- 0.22542 0.27272 0.28985 0.32614 0.34565 Eigenvalues --- 0.34756 0.34813 0.34813 0.34814 0.34975 Eigenvalues --- 0.35120 0.37389 0.39980 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 RFO step: Lambda=-1.29190320D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.92748 0.13259 -0.04807 -0.01200 Iteration 1 RMS(Cart)= 0.00055749 RMS(Int)= 0.00000074 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88931 0.00003 -0.00006 0.00018 0.00013 2.88944 R2 2.89032 0.00006 0.00010 0.00017 0.00027 2.89058 R3 2.06954 -0.00003 0.00002 -0.00012 -0.00010 2.06944 R4 2.07315 -0.00002 0.00004 -0.00013 -0.00009 2.07306 R5 2.06484 0.00001 0.00001 -0.00000 0.00001 2.06485 R6 2.06739 -0.00001 0.00002 -0.00008 -0.00005 2.06734 R7 2.06090 -0.00002 0.00000 -0.00004 -0.00004 2.06087 R8 2.77706 -0.00009 -0.00012 -0.00011 -0.00023 2.77683 R9 2.07909 -0.00001 0.00004 -0.00007 -0.00004 2.07905 R10 2.06865 -0.00002 0.00003 -0.00009 -0.00006 2.06859 R11 1.91680 0.00003 0.00004 0.00003 0.00008 1.91688 R12 1.91947 0.00001 0.00005 -0.00000 0.00004 1.91951 A1 1.98784 -0.00000 0.00004 -0.00023 -0.00019 1.98765 A2 1.91841 0.00000 -0.00000 -0.00002 -0.00002 1.91839 A3 1.91519 -0.00000 0.00003 0.00004 0.00007 1.91525 A4 1.88999 -0.00001 0.00003 -0.00018 -0.00015 1.88984 A5 1.89788 0.00001 -0.00002 0.00011 0.00009 1.89796 A6 1.84921 0.00001 -0.00008 0.00032 0.00023 1.84945 A7 1.94012 0.00001 0.00009 -0.00001 0.00008 1.94020 A8 1.93525 -0.00003 0.00009 -0.00029 -0.00020 1.93505 A9 1.93628 -0.00002 -0.00009 -0.00008 -0.00017 1.93611 A10 1.87906 0.00001 -0.00004 0.00008 0.00004 1.87911 A11 1.89138 0.00001 -0.00005 0.00015 0.00010 1.89148 A12 1.87947 0.00002 -0.00001 0.00016 0.00016 1.87962 A13 1.94297 0.00000 0.00007 -0.00014 -0.00006 1.94290 A14 1.90136 0.00001 -0.00004 0.00015 0.00011 1.90147 A15 1.90569 0.00001 0.00005 -0.00003 0.00003 1.90572 A16 1.97304 -0.00001 -0.00011 0.00002 -0.00009 1.97295 A17 1.87519 -0.00002 0.00014 -0.00028 -0.00014 1.87505 A18 1.86285 0.00001 -0.00012 0.00029 0.00016 1.86301 A19 1.93583 -0.00002 0.00020 -0.00029 -0.00010 1.93573 A20 1.92810 -0.00004 0.00024 -0.00047 -0.00023 1.92787 A21 1.86357 0.00002 0.00016 -0.00006 0.00010 1.86367 D1 3.10917 0.00001 -0.00029 0.00024 -0.00005 3.10913 D2 -1.08436 0.00001 -0.00023 0.00015 -0.00007 -1.08443 D3 1.00327 0.00000 -0.00023 0.00011 -0.00011 1.00316 D4 -1.04982 -0.00000 -0.00022 -0.00016 -0.00039 -1.05021 D5 1.03983 -0.00001 -0.00016 -0.00025 -0.00041 1.03942 D6 3.12746 -0.00001 -0.00016 -0.00029 -0.00045 3.12701 D7 0.97715 0.00000 -0.00031 0.00023 -0.00008 0.97707 D8 3.06680 -0.00000 -0.00024 0.00014 -0.00010 3.06670 D9 -1.12875 -0.00000 -0.00025 0.00010 -0.00014 -1.12890 D10 -1.12404 -0.00000 -0.00084 -0.00005 -0.00089 -1.12493 D11 2.97175 0.00000 -0.00073 -0.00008 -0.00081 2.97094 D12 0.94344 -0.00002 -0.00059 -0.00049 -0.00108 0.94236 D13 3.01929 0.00000 -0.00089 0.00027 -0.00063 3.01867 D14 0.83190 0.00001 -0.00078 0.00023 -0.00055 0.83136 D15 -1.19641 -0.00001 -0.00064 -0.00018 -0.00082 -1.19723 D16 1.01749 -0.00000 -0.00080 -0.00007 -0.00087 1.01662 D17 -1.16990 0.00000 -0.00069 -0.00010 -0.00079 -1.17069 D18 3.08497 -0.00001 -0.00055 -0.00052 -0.00106 3.08391 D19 3.01787 0.00000 -0.00050 -0.00001 -0.00052 3.01736 D20 -1.20243 -0.00001 -0.00003 -0.00056 -0.00059 -1.20303 D21 -1.11846 0.00001 -0.00057 0.00009 -0.00049 -1.11894 D22 0.94442 -0.00000 -0.00010 -0.00046 -0.00056 0.94386 D23 0.93216 0.00000 -0.00070 0.00028 -0.00043 0.93174 D24 2.99504 -0.00001 -0.00023 -0.00028 -0.00050 2.99454 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.002474 0.001800 NO RMS Displacement 0.000557 0.001200 YES Predicted change in Energy=-6.449810D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036311 -0.028360 0.040370 2 6 0 0.037450 0.041170 1.566031 3 1 0 1.073877 0.029058 1.911861 4 1 0 -0.425622 0.960224 1.937131 5 1 0 -0.486345 -0.800683 2.020177 6 6 0 -1.463186 -0.060631 -0.509861 7 7 0 -2.167898 -1.281825 -0.095972 8 1 0 -3.145486 -1.244136 -0.364004 9 1 0 -1.768940 -2.095051 -0.555609 10 1 0 -1.427831 0.066946 -1.602056 11 1 0 -2.022091 0.791767 -0.110737 12 1 0 0.481400 0.831473 -0.397701 13 1 0 0.499249 -0.916848 -0.316296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529024 0.000000 3 H 2.176761 1.092669 0.000000 4 H 2.174066 1.093989 1.765278 0.000000 5 H 2.172245 1.090563 1.770451 1.763911 0.000000 6 C 1.529630 2.563513 3.508486 2.847184 2.811226 7 N 2.476575 3.062046 4.032234 3.492251 2.745397 8 H 3.362826 3.938036 4.960202 4.189521 3.598889 9 H 2.761957 3.511102 4.322251 4.165689 3.155172 10 H 2.154756 3.490628 4.313651 3.785263 3.841841 11 H 2.153779 2.759829 3.775930 2.602087 3.071679 12 H 1.095100 2.162848 2.515745 2.508129 3.073532 13 H 1.097017 2.161992 2.487894 3.075178 2.538502 6 7 8 9 10 6 C 0.000000 7 N 1.469435 0.000000 8 H 2.062060 1.014367 0.000000 9 H 2.057776 1.015760 1.629615 0.000000 10 H 1.100188 2.152944 2.490391 2.426032 0.000000 11 H 1.094650 2.078765 2.339030 2.931845 1.761404 12 H 2.142392 3.402330 4.178946 3.695065 2.383303 13 H 2.149820 2.701004 3.659711 2.567122 2.516876 11 12 13 11 H 0.000000 12 H 2.520197 0.000000 13 H 3.052667 1.750305 0.000000 Stoichiometry C3H9N Framework group C1[X(C3H9N)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.667460 0.610957 -0.313077 2 6 0 1.578794 -0.534417 0.129080 3 1 0 2.549884 -0.480672 -0.368939 4 1 0 1.756449 -0.496883 1.207896 5 1 0 1.128391 -1.501025 -0.099247 6 6 0 -0.727244 0.569979 0.313732 7 7 0 -1.472067 -0.620977 -0.117662 8 1 0 -2.347008 -0.703919 0.388835 9 1 0 -1.708923 -0.553948 -1.103144 10 1 0 -1.249534 1.510842 0.084811 11 1 0 -0.630855 0.519767 1.402973 12 1 0 1.128397 1.572291 -0.062843 13 1 0 0.563602 0.601282 -1.405123 --------------------------------------------------------------------- Rotational constants (GHZ): 14.0779188 4.8269957 4.1720811 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 170 symmetry adapted cartesian basis functions of A symmetry. There are 162 symmetry adapted basis functions of A symmetry. 162 basis functions, 240 primitive gaussians, 170 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9120366352 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 162 RedAO= T EigKep= 7.93D-05 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Initial guess from the checkpoint file: "/scratch/webmo-1704971/386034/Gau-23590.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000111 -0.000036 -0.000008 Ang= -0.01 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. SCF Done: E(RB3LYP) = -174.548790655 A.U. after 6 cycles NFock= 6 Conv=0.42D-08 -V/T= 2.0048 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010425 0.000007499 0.000000810 2 6 0.000004289 -0.000009589 0.000006369 3 1 -0.000002525 -0.000000061 0.000003179 4 1 -0.000001275 0.000002477 -0.000001128 5 1 -0.000001506 0.000002245 -0.000000724 6 6 0.000003702 -0.000011944 -0.000005749 7 7 -0.000000927 -0.000000511 0.000002028 8 1 0.000007645 -0.000004897 -0.000004720 9 1 -0.000010371 0.000002936 0.000000153 10 1 0.000001128 0.000003223 -0.000001243 11 1 0.000003736 0.000006181 -0.000000019 12 1 0.000006472 -0.000000737 0.000000105 13 1 0.000000055 0.000003179 0.000000938 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011944 RMS 0.000004761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007665 RMS 0.000002923 Search for a local minimum. Step number 7 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -4.87D-08 DEPred=-6.45D-08 R= 7.55D-01 Trust test= 7.55D-01 RLast= 3.04D-03 DXMaxT set to 8.27D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00212 0.00237 0.00323 0.03293 0.03474 Eigenvalues --- 0.04236 0.04460 0.05344 0.05421 0.05481 Eigenvalues --- 0.08429 0.09393 0.12405 0.12660 0.14488 Eigenvalues --- 0.15401 0.16005 0.16056 0.16710 0.20974 Eigenvalues --- 0.22572 0.27344 0.28776 0.32483 0.34473 Eigenvalues --- 0.34754 0.34813 0.34813 0.34845 0.35079 Eigenvalues --- 0.35353 0.37394 0.40400 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 RFO step: Lambda=-2.29618183D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.91023 0.11665 -0.02885 0.00167 0.00031 Iteration 1 RMS(Cart)= 0.00007778 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88944 0.00000 -0.00001 0.00002 0.00001 2.88945 R2 2.89058 0.00000 -0.00002 0.00002 -0.00000 2.89058 R3 2.06944 0.00000 0.00000 0.00000 0.00001 2.06945 R4 2.07306 -0.00000 0.00000 -0.00001 -0.00001 2.07305 R5 2.06485 -0.00000 -0.00000 0.00000 -0.00000 2.06484 R6 2.06734 0.00000 0.00000 0.00000 0.00000 2.06734 R7 2.06087 -0.00000 0.00001 -0.00001 -0.00001 2.06086 R8 2.77683 0.00001 0.00002 -0.00001 0.00001 2.77684 R9 2.07905 0.00000 0.00000 0.00000 0.00000 2.07906 R10 2.06859 0.00000 -0.00000 0.00001 0.00001 2.06860 R11 1.91688 -0.00001 -0.00002 0.00001 -0.00001 1.91686 R12 1.91951 -0.00001 -0.00001 0.00000 -0.00001 1.91950 A1 1.98765 0.00000 -0.00001 0.00004 0.00003 1.98768 A2 1.91839 -0.00000 0.00002 -0.00002 0.00000 1.91839 A3 1.91525 -0.00000 -0.00000 -0.00001 -0.00002 1.91524 A4 1.88984 0.00000 0.00002 0.00001 0.00003 1.88987 A5 1.89796 -0.00000 -0.00002 0.00001 -0.00001 1.89795 A6 1.84945 -0.00000 0.00001 -0.00005 -0.00004 1.84941 A7 1.94020 0.00000 -0.00001 0.00002 0.00002 1.94022 A8 1.93505 -0.00000 0.00001 -0.00004 -0.00003 1.93502 A9 1.93611 0.00000 0.00001 0.00000 0.00001 1.93612 A10 1.87911 -0.00000 -0.00000 -0.00001 -0.00001 1.87910 A11 1.89148 -0.00000 -0.00001 0.00002 0.00001 1.89149 A12 1.87962 0.00000 0.00000 -0.00000 -0.00000 1.87962 A13 1.94290 0.00000 -0.00001 0.00004 0.00003 1.94293 A14 1.90147 -0.00000 -0.00001 0.00002 0.00001 1.90148 A15 1.90572 -0.00001 -0.00001 -0.00004 -0.00005 1.90567 A16 1.97295 -0.00000 0.00003 -0.00001 0.00002 1.97297 A17 1.87505 0.00000 0.00001 -0.00000 0.00001 1.87506 A18 1.86301 -0.00000 -0.00000 -0.00002 -0.00002 1.86299 A19 1.93573 0.00000 0.00001 -0.00002 -0.00001 1.93572 A20 1.92787 0.00001 0.00002 0.00000 0.00002 1.92789 A21 1.86367 -0.00001 -0.00000 -0.00008 -0.00008 1.86359 D1 3.10913 -0.00000 -0.00005 -0.00003 -0.00008 3.10905 D2 -1.08443 -0.00000 -0.00005 -0.00005 -0.00009 -1.08452 D3 1.00316 -0.00000 -0.00004 -0.00007 -0.00011 1.00305 D4 -1.05021 0.00000 -0.00002 0.00001 -0.00001 -1.05022 D5 1.03942 0.00000 -0.00002 -0.00001 -0.00003 1.03939 D6 3.12701 0.00000 -0.00001 -0.00003 -0.00005 3.12696 D7 0.97707 -0.00000 -0.00001 -0.00006 -0.00007 0.97700 D8 3.06670 -0.00000 -0.00001 -0.00008 -0.00009 3.06661 D9 -1.12890 -0.00000 0.00000 -0.00010 -0.00010 -1.12900 D10 -1.12493 0.00000 0.00018 0.00001 0.00018 -1.12475 D11 2.97094 -0.00000 0.00016 -0.00003 0.00013 2.97107 D12 0.94236 0.00000 0.00017 0.00000 0.00018 0.94253 D13 3.01867 0.00000 0.00015 -0.00001 0.00014 3.01881 D14 0.83136 -0.00000 0.00013 -0.00004 0.00009 0.83144 D15 -1.19723 0.00000 0.00015 -0.00002 0.00013 -1.19710 D16 1.01662 0.00000 0.00015 0.00003 0.00017 1.01680 D17 -1.17069 -0.00000 0.00013 -0.00000 0.00012 -1.17057 D18 3.08391 0.00000 0.00014 0.00002 0.00017 3.08408 D19 3.01736 -0.00000 0.00001 0.00005 0.00006 3.01742 D20 -1.20303 -0.00000 0.00003 -0.00006 -0.00003 -1.20306 D21 -1.11894 0.00000 0.00001 0.00010 0.00011 -1.11883 D22 0.94386 -0.00000 0.00003 -0.00000 0.00002 0.94388 D23 0.93174 0.00000 0.00002 0.00008 0.00010 0.93184 D24 2.99454 -0.00000 0.00004 -0.00003 0.00001 2.99455 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000270 0.001800 YES RMS Displacement 0.000078 0.001200 YES Predicted change in Energy=-2.160274D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.529 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5296 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0951 -DE/DX = 0.0 ! ! R4 R(1,13) 1.097 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0927 -DE/DX = 0.0 ! ! R6 R(2,4) 1.094 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0906 -DE/DX = 0.0 ! ! R8 R(6,7) 1.4694 -DE/DX = 0.0 ! ! R9 R(6,10) 1.1002 -DE/DX = 0.0 ! ! R10 R(6,11) 1.0946 -DE/DX = 0.0 ! ! R11 R(7,8) 1.0144 -DE/DX = 0.0 ! ! R12 R(7,9) 1.0158 -DE/DX = 0.0 ! ! A1 A(2,1,6) 113.8838 -DE/DX = 0.0 ! ! A2 A(2,1,12) 109.9158 -DE/DX = 0.0 ! ! A3 A(2,1,13) 109.736 -DE/DX = 0.0 ! ! A4 A(6,1,12) 108.2801 -DE/DX = 0.0 ! ! A5 A(6,1,13) 108.7454 -DE/DX = 0.0 ! ! A6 A(12,1,13) 105.9655 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.1651 -DE/DX = 0.0 ! ! A8 A(1,2,4) 110.8703 -DE/DX = 0.0 ! ! A9 A(1,2,5) 110.931 -DE/DX = 0.0 ! ! A10 A(3,2,4) 107.6649 -DE/DX = 0.0 ! ! A11 A(3,2,5) 108.374 -DE/DX = 0.0 ! ! A12 A(4,2,5) 107.6944 -DE/DX = 0.0 ! ! A13 A(1,6,7) 111.32 -DE/DX = 0.0 ! ! A14 A(1,6,10) 108.9461 -DE/DX = 0.0 ! ! A15 A(1,6,11) 109.1896 -DE/DX = 0.0 ! ! A16 A(7,6,10) 113.0416 -DE/DX = 0.0 ! ! A17 A(7,6,11) 107.4325 -DE/DX = 0.0 ! ! A18 A(10,6,11) 106.7428 -DE/DX = 0.0 ! ! A19 A(6,7,8) 110.9092 -DE/DX = 0.0 ! ! A20 A(6,7,9) 110.459 -DE/DX = 0.0 ! ! A21 A(8,7,9) 106.7804 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 178.1397 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -62.1333 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 57.4766 -DE/DX = 0.0 ! ! D4 D(12,1,2,3) -60.1726 -DE/DX = 0.0 ! ! D5 D(12,1,2,4) 59.5543 -DE/DX = 0.0 ! ! D6 D(12,1,2,5) 179.1643 -DE/DX = 0.0 ! ! D7 D(13,1,2,3) 55.982 -DE/DX = 0.0 ! ! D8 D(13,1,2,4) 175.7089 -DE/DX = 0.0 ! ! D9 D(13,1,2,5) -64.6811 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) -64.4538 -DE/DX = 0.0 ! ! D11 D(2,1,6,10) 170.2225 -DE/DX = 0.0 ! ! D12 D(2,1,6,11) 53.9931 -DE/DX = 0.0 ! ! D13 D(12,1,6,7) 172.957 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 47.6333 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -68.5961 -DE/DX = 0.0 ! ! D16 D(13,1,6,7) 58.2482 -DE/DX = 0.0 ! ! D17 D(13,1,6,10) -67.0755 -DE/DX = 0.0 ! ! D18 D(13,1,6,11) 176.6951 -DE/DX = 0.0 ! ! D19 D(1,6,7,8) 172.8818 -DE/DX = 0.0 ! ! D20 D(1,6,7,9) -68.9284 -DE/DX = 0.0 ! ! D21 D(10,6,7,8) -64.1107 -DE/DX = 0.0 ! ! D22 D(10,6,7,9) 54.0791 -DE/DX = 0.0 ! ! D23 D(11,6,7,8) 53.3847 -DE/DX = 0.0 ! ! D24 D(11,6,7,9) 171.5745 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036311 -0.028360 0.040370 2 6 0 0.037450 0.041170 1.566031 3 1 0 1.073877 0.029058 1.911861 4 1 0 -0.425622 0.960224 1.937131 5 1 0 -0.486345 -0.800683 2.020177 6 6 0 -1.463186 -0.060631 -0.509861 7 7 0 -2.167898 -1.281825 -0.095972 8 1 0 -3.145486 -1.244136 -0.364004 9 1 0 -1.768940 -2.095051 -0.555609 10 1 0 -1.427831 0.066946 -1.602056 11 1 0 -2.022091 0.791767 -0.110737 12 1 0 0.481400 0.831473 -0.397701 13 1 0 0.499249 -0.916848 -0.316296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529024 0.000000 3 H 2.176761 1.092669 0.000000 4 H 2.174066 1.093989 1.765278 0.000000 5 H 2.172245 1.090563 1.770451 1.763911 0.000000 6 C 1.529630 2.563513 3.508486 2.847184 2.811226 7 N 2.476575 3.062046 4.032234 3.492251 2.745397 8 H 3.362826 3.938036 4.960202 4.189521 3.598889 9 H 2.761957 3.511102 4.322251 4.165689 3.155172 10 H 2.154756 3.490628 4.313651 3.785263 3.841841 11 H 2.153779 2.759829 3.775930 2.602087 3.071679 12 H 1.095100 2.162848 2.515745 2.508129 3.073532 13 H 1.097017 2.161992 2.487894 3.075178 2.538502 6 7 8 9 10 6 C 0.000000 7 N 1.469435 0.000000 8 H 2.062060 1.014367 0.000000 9 H 2.057776 1.015760 1.629615 0.000000 10 H 1.100188 2.152944 2.490391 2.426032 0.000000 11 H 1.094650 2.078765 2.339030 2.931845 1.761404 12 H 2.142392 3.402330 4.178946 3.695065 2.383303 13 H 2.149820 2.701004 3.659711 2.567122 2.516876 11 12 13 11 H 0.000000 12 H 2.520197 0.000000 13 H 3.052667 1.750305 0.000000 Stoichiometry C3H9N Framework group C1[X(C3H9N)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.667460 0.610957 -0.313077 2 6 0 1.578794 -0.534417 0.129080 3 1 0 2.549884 -0.480672 -0.368939 4 1 0 1.756449 -0.496883 1.207896 5 1 0 1.128391 -1.501025 -0.099247 6 6 0 -0.727244 0.569979 0.313732 7 7 0 -1.472067 -0.620977 -0.117662 8 1 0 -2.347008 -0.703919 0.388835 9 1 0 -1.708923 -0.553948 -1.103144 10 1 0 -1.249534 1.510842 0.084811 11 1 0 -0.630855 0.519767 1.402973 12 1 0 1.128397 1.572291 -0.062843 13 1 0 0.563602 0.601282 -1.405123 --------------------------------------------------------------------- Rotational constants (GHZ): 14.0779188 4.8269957 4.1720811 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.29227 -10.18982 -10.16270 -10.14823 -0.88234 Alpha occ. eigenvalues -- -0.76387 -0.66423 -0.58091 -0.49280 -0.46219 Alpha occ. eigenvalues -- -0.44248 -0.40717 -0.38240 -0.35131 -0.33611 Alpha occ. eigenvalues -- -0.33262 -0.24295 Alpha virt. eigenvalues -- 0.00128 0.02323 0.02884 0.03058 0.06163 Alpha virt. eigenvalues -- 0.06751 0.06953 0.08359 0.08541 0.10613 Alpha virt. eigenvalues -- 0.10959 0.12539 0.13605 0.14387 0.15982 Alpha virt. eigenvalues -- 0.17497 0.18788 0.19299 0.20514 0.22018 Alpha virt. eigenvalues -- 0.23203 0.23720 0.24426 0.24998 0.25760 Alpha virt. eigenvalues -- 0.27741 0.28819 0.30614 0.39746 0.41245 Alpha virt. eigenvalues -- 0.44135 0.45342 0.47582 0.48896 0.52612 Alpha virt. eigenvalues -- 0.53304 0.55660 0.56702 0.59898 0.61330 Alpha virt. eigenvalues -- 0.62772 0.64714 0.65593 0.66498 0.69004 Alpha virt. eigenvalues -- 0.70356 0.71539 0.73198 0.76139 0.77863 Alpha virt. eigenvalues -- 0.80010 0.81575 0.86100 0.89605 0.91634 Alpha virt. eigenvalues -- 0.95223 1.01946 1.04605 1.08382 1.08926 Alpha virt. eigenvalues -- 1.15040 1.17953 1.20154 1.24504 1.27800 Alpha virt. eigenvalues -- 1.28984 1.32392 1.33702 1.35894 1.41681 Alpha virt. eigenvalues -- 1.44591 1.48248 1.52623 1.66623 1.70728 Alpha virt. eigenvalues -- 1.71464 1.74479 1.79303 1.80023 1.85429 Alpha virt. eigenvalues -- 1.87719 1.94316 1.99491 1.99975 2.06772 Alpha virt. eigenvalues -- 2.16146 2.18706 2.21771 2.26120 2.27860 Alpha virt. eigenvalues -- 2.29706 2.32493 2.35918 2.37625 2.40600 Alpha virt. eigenvalues -- 2.44300 2.46738 2.49485 2.57258 2.63212 Alpha virt. eigenvalues -- 2.65543 2.67468 2.70449 2.73489 2.74840 Alpha virt. eigenvalues -- 2.76717 2.80422 2.83071 2.91565 3.02340 Alpha virt. eigenvalues -- 3.22860 3.24613 3.25735 3.32172 3.36246 Alpha virt. eigenvalues -- 3.40330 3.43195 3.46882 3.48119 3.52150 Alpha virt. eigenvalues -- 3.54201 3.58675 3.60289 3.61206 3.62419 Alpha virt. eigenvalues -- 3.68099 3.74737 4.11909 4.21777 4.23775 Alpha virt. eigenvalues -- 4.25717 4.26415 4.42222 4.52418 4.80659 Alpha virt. eigenvalues -- 4.90224 5.00243 5.09001 5.11160 5.23044 Alpha virt. eigenvalues -- 5.29359 23.88266 23.97997 24.02994 35.62973 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.967603 0.233734 -0.036529 -0.032586 -0.055418 0.295343 2 C 0.233734 5.078876 0.392982 0.413172 0.449033 -0.061229 3 H -0.036529 0.392982 0.589090 -0.031029 -0.029165 0.020915 4 H -0.032586 0.413172 -0.031029 0.587427 -0.032214 -0.014198 5 H -0.055418 0.449033 -0.029165 -0.032214 0.539751 -0.012577 6 C 0.295343 -0.061229 0.020915 -0.014198 -0.012577 4.915698 7 N -0.007613 -0.032227 -0.000829 0.000362 -0.001613 0.258399 8 H 0.017119 0.002925 0.000034 -0.000007 -0.000158 -0.053240 9 H -0.015644 -0.003241 -0.000024 0.000047 0.000259 -0.017060 10 H -0.018439 0.000257 -0.000314 0.000092 -0.000296 0.417655 11 H -0.059095 -0.006965 -0.000178 0.003686 0.000373 0.458069 12 H 0.425510 -0.037409 -0.005424 -0.007382 0.007403 -0.046358 13 H 0.438918 -0.058264 -0.006094 0.008077 -0.005199 -0.036377 7 8 9 10 11 12 1 C -0.007613 0.017119 -0.015644 -0.018439 -0.059095 0.425510 2 C -0.032227 0.002925 -0.003241 0.000257 -0.006965 -0.037409 3 H -0.000829 0.000034 -0.000024 -0.000314 -0.000178 -0.005424 4 H 0.000362 -0.000007 0.000047 0.000092 0.003686 -0.007382 5 H -0.001613 -0.000158 0.000259 -0.000296 0.000373 0.007403 6 C 0.258399 -0.053240 -0.017060 0.417655 0.458069 -0.046358 7 N 6.630901 0.397797 0.382505 -0.093547 -0.056489 0.010375 8 H 0.397797 0.476531 -0.044558 0.000145 -0.007093 -0.000552 9 H 0.382505 -0.044558 0.491162 -0.004790 0.009127 -0.000215 10 H -0.093547 0.000145 -0.004790 0.672149 -0.047573 -0.005452 11 H -0.056489 -0.007093 0.009127 -0.047573 0.611987 -0.003956 12 H 0.010375 -0.000552 -0.000215 -0.005452 -0.003956 0.607190 13 H -0.014591 0.000203 0.004799 -0.007090 0.008984 -0.041078 13 1 C 0.438918 2 C -0.058264 3 H -0.006094 4 H 0.008077 5 H -0.005199 6 C -0.036377 7 N -0.014591 8 H 0.000203 9 H 0.004799 10 H -0.007090 11 H 0.008984 12 H -0.041078 13 H 0.617799 Mulliken charges: 1 1 C -0.152902 2 C -0.371643 3 H 0.106565 4 H 0.104553 5 H 0.139822 6 C -0.125040 7 N -0.473430 8 H 0.210854 9 H 0.197633 10 H 0.087203 11 H 0.089123 12 H 0.097348 13 H 0.089914 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034360 2 C -0.020703 6 C 0.051286 7 N -0.064943 Electronic spatial extent (au): = 363.0612 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8157 Y= 0.9969 Z= -0.2347 Tot= 1.3093 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.2485 YY= -30.2480 ZZ= -26.3180 XY= 0.0952 XZ= 0.2398 YZ= 0.3508 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0230 YY= -2.9765 ZZ= 0.9535 XY= 0.0952 XZ= 0.2398 YZ= 0.3508 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.4610 YYY= 2.5367 ZZZ= -1.2826 XYY= 0.2548 XXY= -1.9123 XXZ= -0.3076 XZZ= -3.7922 YZZ= -0.9829 YYZ= -0.3057 XYZ= 0.1765 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -292.3274 YYYY= -124.6286 ZZZZ= -64.3362 XXXY= 12.3695 XXXZ= -4.6919 YYYX= -0.1580 YYYZ= 1.0802 ZZZX= 3.6396 ZZZY= 1.1831 XXYY= -74.0188 XXZZ= -59.3282 YYZZ= -32.5999 XXYZ= 0.0924 YYXZ= 0.7310 ZZXY= 2.4350 N-N= 1.329120366352D+02 E-N=-6.708819192129D+02 KE= 1.737114986511D+02 B after Tr= 0.004617 0.009995 -0.005016 Rot= 0.999980 0.000751 -0.004160 0.004664 Ang= 0.72 deg. Final structure in terms of initial Z-matrix: C C,1,B1 H,2,B2,1,A1 H,2,B3,1,A2,3,D1,0 H,2,B4,1,A3,3,D2,0 C,1,B5,2,A4,3,D3,0 N,6,B6,1,A5,2,D4,0 H,7,B7,6,A6,1,D5,0 H,7,B8,6,A7,1,D6,0 H,6,B9,1,A8,2,D7,0 H,6,B10,1,A9,2,D8,0 H,1,B11,2,A10,3,D9,0 H,1,B12,2,A11,3,D10,0 Variables: B1=1.52902397 B2=1.09266933 B3=1.09398907 B4=1.09056307 B5=1.52963015 B6=1.46943471 B7=1.01436671 B8=1.01576048 B9=1.10018815 B10=1.09464958 B11=1.09509993 B12=1.09701665 A1=111.16514529 A2=110.87031534 A3=110.93103354 A4=113.88383233 A5=111.3200477 A6=110.9091666 A7=110.45903108 A8=108.94611568 A9=109.18957974 A10=109.9158023 A11=109.73601379 D1=119.72692885 D2=-120.66309603 D3=178.13974413 D4=-64.45380844 D5=172.88180362 D6=-68.92840452 D7=170.22248115 D8=53.99305238 D9=-60.17261348 D10=55.98197102 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\FOpt\RB3LYP\6-311+G(2d,p)\C3H9N1\ESSELMAN\18-Jun- 2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C3H9N\\0,1\C,-0.0363109107,-0 .0283600051,0.040370377\C,0.0374501657,0.0411701998,1.5660306167\H,1.0 738772997,0.0290583761,1.9118605725\H,-0.425621948,0.9602244472,1.9371 31126\H,-0.4863448634,-0.8006834548,2.0201770653\C,-1.4631857996,-0.06 06306995,-0.5098614265\N,-2.1678977632,-1.2818247559,-0.0959719657\H,- 3.1454856846,-1.2441360968,-0.3640041393\H,-1.768940372,-2.0950505297, -0.555608984\H,-1.4278307144,0.0669455799,-1.6020556785\H,-2.022091080 5,0.7917674367,-0.1107373703\H,0.481400284,0.8314726225,-0.3977013372\ H,0.4992493184,-0.9168475979,-0.3162955228\\Version=ES64L-G16RevC.01\S tate=1-A\HF=-174.5487907\RMSD=4.167e-09\RMSF=4.761e-06\Dipole=-0.06539 68,0.0188331,-0.5105941\Quadrupole=0.6519508,0.3497052,-1.001656,-0.18 20679,1.1644967,1.3308927\PG=C01 [X(C3H9N1)]\\@ The archive entry for this job was punched. Luck is a matter of preparation meeting opportunity. -- Oprah Winfrey Job cpu time: 0 days 0 hours 10 minutes 15.5 seconds. Elapsed time: 0 days 0 hours 0 minutes 41.3 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Thu Jun 18 07:30:51 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/386034/Gau-23590.chk" ----- C3H9N ----- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0363109107,-0.0283600051,0.040370377 C,0,0.0374501657,0.0411701998,1.5660306167 H,0,1.0738772997,0.0290583761,1.9118605725 H,0,-0.425621948,0.9602244472,1.937131126 H,0,-0.4863448634,-0.8006834548,2.0201770653 C,0,-1.4631857996,-0.0606306995,-0.5098614265 N,0,-2.1678977632,-1.2818247559,-0.0959719657 H,0,-3.1454856846,-1.2441360968,-0.3640041393 H,0,-1.768940372,-2.0950505297,-0.555608984 H,0,-1.4278307144,0.0669455799,-1.6020556785 H,0,-2.0220910805,0.7917674367,-0.1107373703 H,0,0.481400284,0.8314726225,-0.3977013372 H,0,0.4992493184,-0.9168475979,-0.3162955228 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.529 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5296 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.0951 calculate D2E/DX2 analytically ! ! R4 R(1,13) 1.097 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.0927 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.094 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.0906 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.4694 calculate D2E/DX2 analytically ! ! R9 R(6,10) 1.1002 calculate D2E/DX2 analytically ! ! R10 R(6,11) 1.0946 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.0144 calculate D2E/DX2 analytically ! ! R12 R(7,9) 1.0158 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 113.8838 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 109.9158 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 109.736 calculate D2E/DX2 analytically ! ! A4 A(6,1,12) 108.2801 calculate D2E/DX2 analytically ! ! A5 A(6,1,13) 108.7454 calculate D2E/DX2 analytically ! ! A6 A(12,1,13) 105.9655 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 111.1651 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 110.8703 calculate D2E/DX2 analytically ! ! A9 A(1,2,5) 110.931 calculate D2E/DX2 analytically ! ! A10 A(3,2,4) 107.6649 calculate D2E/DX2 analytically ! ! A11 A(3,2,5) 108.374 calculate D2E/DX2 analytically ! ! A12 A(4,2,5) 107.6944 calculate D2E/DX2 analytically ! ! A13 A(1,6,7) 111.32 calculate D2E/DX2 analytically ! ! A14 A(1,6,10) 108.9461 calculate D2E/DX2 analytically ! ! A15 A(1,6,11) 109.1896 calculate D2E/DX2 analytically ! ! A16 A(7,6,10) 113.0416 calculate D2E/DX2 analytically ! ! A17 A(7,6,11) 107.4325 calculate D2E/DX2 analytically ! ! A18 A(10,6,11) 106.7428 calculate D2E/DX2 analytically ! ! A19 A(6,7,8) 110.9092 calculate D2E/DX2 analytically ! ! A20 A(6,7,9) 110.459 calculate D2E/DX2 analytically ! ! A21 A(8,7,9) 106.7804 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 178.1397 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,4) -62.1333 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,5) 57.4766 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,3) -60.1726 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,4) 59.5543 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,5) 179.1643 calculate D2E/DX2 analytically ! ! D7 D(13,1,2,3) 55.982 calculate D2E/DX2 analytically ! ! D8 D(13,1,2,4) 175.7089 calculate D2E/DX2 analytically ! ! D9 D(13,1,2,5) -64.6811 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,7) -64.4538 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,10) 170.2225 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,11) 53.9931 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,7) 172.957 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 47.6333 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -68.5961 calculate D2E/DX2 analytically ! ! D16 D(13,1,6,7) 58.2482 calculate D2E/DX2 analytically ! ! D17 D(13,1,6,10) -67.0755 calculate D2E/DX2 analytically ! ! D18 D(13,1,6,11) 176.6951 calculate D2E/DX2 analytically ! ! D19 D(1,6,7,8) 172.8818 calculate D2E/DX2 analytically ! ! D20 D(1,6,7,9) -68.9284 calculate D2E/DX2 analytically ! ! D21 D(10,6,7,8) -64.1107 calculate D2E/DX2 analytically ! ! D22 D(10,6,7,9) 54.0791 calculate D2E/DX2 analytically ! ! D23 D(11,6,7,8) 53.3847 calculate D2E/DX2 analytically ! ! D24 D(11,6,7,9) 171.5745 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 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 -0.036311 -0.028360 0.040370 2 6 0 0.037450 0.041170 1.566031 3 1 0 1.073877 0.029058 1.911861 4 1 0 -0.425622 0.960224 1.937131 5 1 0 -0.486345 -0.800683 2.020177 6 6 0 -1.463186 -0.060631 -0.509861 7 7 0 -2.167898 -1.281825 -0.095972 8 1 0 -3.145486 -1.244136 -0.364004 9 1 0 -1.768940 -2.095051 -0.555609 10 1 0 -1.427831 0.066946 -1.602056 11 1 0 -2.022091 0.791767 -0.110737 12 1 0 0.481400 0.831473 -0.397701 13 1 0 0.499249 -0.916848 -0.316296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529024 0.000000 3 H 2.176761 1.092669 0.000000 4 H 2.174066 1.093989 1.765278 0.000000 5 H 2.172245 1.090563 1.770451 1.763911 0.000000 6 C 1.529630 2.563513 3.508486 2.847184 2.811226 7 N 2.476575 3.062046 4.032234 3.492251 2.745397 8 H 3.362826 3.938036 4.960202 4.189521 3.598889 9 H 2.761957 3.511102 4.322251 4.165689 3.155172 10 H 2.154756 3.490628 4.313651 3.785263 3.841841 11 H 2.153779 2.759829 3.775930 2.602087 3.071679 12 H 1.095100 2.162848 2.515745 2.508129 3.073532 13 H 1.097017 2.161992 2.487894 3.075178 2.538502 6 7 8 9 10 6 C 0.000000 7 N 1.469435 0.000000 8 H 2.062060 1.014367 0.000000 9 H 2.057776 1.015760 1.629615 0.000000 10 H 1.100188 2.152944 2.490391 2.426032 0.000000 11 H 1.094650 2.078765 2.339030 2.931845 1.761404 12 H 2.142392 3.402330 4.178946 3.695065 2.383303 13 H 2.149820 2.701004 3.659711 2.567122 2.516876 11 12 13 11 H 0.000000 12 H 2.520197 0.000000 13 H 3.052667 1.750305 0.000000 Stoichiometry C3H9N Framework group C1[X(C3H9N)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.667460 0.610957 -0.313077 2 6 0 1.578794 -0.534417 0.129080 3 1 0 2.549884 -0.480672 -0.368939 4 1 0 1.756449 -0.496883 1.207896 5 1 0 1.128391 -1.501025 -0.099247 6 6 0 -0.727244 0.569979 0.313732 7 7 0 -1.472067 -0.620977 -0.117662 8 1 0 -2.347008 -0.703919 0.388835 9 1 0 -1.708923 -0.553948 -1.103144 10 1 0 -1.249534 1.510842 0.084811 11 1 0 -0.630855 0.519767 1.402973 12 1 0 1.128397 1.572291 -0.062843 13 1 0 0.563602 0.601282 -1.405123 --------------------------------------------------------------------- Rotational constants (GHZ): 14.0779188 4.8269957 4.1720811 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 170 symmetry adapted cartesian basis functions of A symmetry. There are 162 symmetry adapted basis functions of A symmetry. 162 basis functions, 240 primitive gaussians, 170 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9120366352 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 162 RedAO= T EigKep= 7.93D-05 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Initial guess from the checkpoint file: "/scratch/webmo-1704971/386034/Gau-23590.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. SCF Done: E(RB3LYP) = -174.548790655 A.U. after 1 cycles NFock= 1 Conv=0.17D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 162 NBasis= 162 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 162 NOA= 17 NOB= 17 NVA= 145 NVB= 145 **** Warning!!: The largest alpha MO coefficient is 0.44620781D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111 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=103081141. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 5.87D-15 2.38D-09 XBig12= 2.96D+01 1.47D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 5.87D-15 2.38D-09 XBig12= 2.06D+00 2.71D-01. 39 vectors produced by pass 2 Test12= 5.87D-15 2.38D-09 XBig12= 2.61D-02 2.53D-02. 39 vectors produced by pass 3 Test12= 5.87D-15 2.38D-09 XBig12= 7.66D-05 1.57D-03. 39 vectors produced by pass 4 Test12= 5.87D-15 2.38D-09 XBig12= 1.07D-07 3.88D-05. 17 vectors produced by pass 5 Test12= 5.87D-15 2.38D-09 XBig12= 8.66D-11 1.23D-06. 3 vectors produced by pass 6 Test12= 5.87D-15 2.38D-09 XBig12= 6.30D-14 3.25D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 215 with 42 vectors. Isotropic polarizability for W= 0.000000 48.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.29227 -10.18982 -10.16270 -10.14823 -0.88234 Alpha occ. eigenvalues -- -0.76387 -0.66423 -0.58091 -0.49280 -0.46219 Alpha occ. eigenvalues -- -0.44248 -0.40717 -0.38240 -0.35131 -0.33611 Alpha occ. eigenvalues -- -0.33262 -0.24295 Alpha virt. eigenvalues -- 0.00128 0.02323 0.02884 0.03058 0.06163 Alpha virt. eigenvalues -- 0.06751 0.06953 0.08359 0.08541 0.10613 Alpha virt. eigenvalues -- 0.10959 0.12539 0.13605 0.14387 0.15982 Alpha virt. eigenvalues -- 0.17497 0.18788 0.19299 0.20514 0.22018 Alpha virt. eigenvalues -- 0.23203 0.23720 0.24426 0.24998 0.25760 Alpha virt. eigenvalues -- 0.27741 0.28819 0.30614 0.39746 0.41245 Alpha virt. eigenvalues -- 0.44135 0.45342 0.47582 0.48896 0.52612 Alpha virt. eigenvalues -- 0.53304 0.55660 0.56702 0.59898 0.61330 Alpha virt. eigenvalues -- 0.62772 0.64714 0.65593 0.66498 0.69004 Alpha virt. eigenvalues -- 0.70356 0.71539 0.73198 0.76139 0.77863 Alpha virt. eigenvalues -- 0.80010 0.81575 0.86100 0.89605 0.91634 Alpha virt. eigenvalues -- 0.95223 1.01946 1.04605 1.08382 1.08926 Alpha virt. eigenvalues -- 1.15040 1.17953 1.20154 1.24504 1.27800 Alpha virt. eigenvalues -- 1.28984 1.32392 1.33702 1.35894 1.41681 Alpha virt. eigenvalues -- 1.44591 1.48248 1.52623 1.66623 1.70728 Alpha virt. eigenvalues -- 1.71464 1.74479 1.79303 1.80023 1.85429 Alpha virt. eigenvalues -- 1.87719 1.94316 1.99491 1.99976 2.06772 Alpha virt. eigenvalues -- 2.16146 2.18706 2.21771 2.26120 2.27860 Alpha virt. eigenvalues -- 2.29706 2.32493 2.35918 2.37625 2.40600 Alpha virt. eigenvalues -- 2.44300 2.46738 2.49485 2.57258 2.63212 Alpha virt. eigenvalues -- 2.65543 2.67468 2.70449 2.73489 2.74840 Alpha virt. eigenvalues -- 2.76717 2.80422 2.83071 2.91565 3.02340 Alpha virt. eigenvalues -- 3.22860 3.24613 3.25735 3.32172 3.36246 Alpha virt. eigenvalues -- 3.40330 3.43195 3.46882 3.48119 3.52150 Alpha virt. eigenvalues -- 3.54201 3.58675 3.60289 3.61206 3.62419 Alpha virt. eigenvalues -- 3.68099 3.74737 4.11909 4.21777 4.23775 Alpha virt. eigenvalues -- 4.25717 4.26415 4.42222 4.52418 4.80659 Alpha virt. eigenvalues -- 4.90224 5.00243 5.09001 5.11160 5.23044 Alpha virt. eigenvalues -- 5.29359 23.88266 23.97997 24.02994 35.62973 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.967603 0.233734 -0.036529 -0.032586 -0.055418 0.295343 2 C 0.233734 5.078876 0.392982 0.413172 0.449033 -0.061229 3 H -0.036529 0.392982 0.589090 -0.031029 -0.029165 0.020915 4 H -0.032586 0.413172 -0.031029 0.587427 -0.032214 -0.014198 5 H -0.055418 0.449033 -0.029165 -0.032214 0.539751 -0.012577 6 C 0.295343 -0.061229 0.020915 -0.014198 -0.012577 4.915697 7 N -0.007613 -0.032227 -0.000829 0.000362 -0.001613 0.258399 8 H 0.017119 0.002925 0.000034 -0.000007 -0.000158 -0.053240 9 H -0.015644 -0.003241 -0.000024 0.000047 0.000259 -0.017060 10 H -0.018439 0.000257 -0.000314 0.000092 -0.000296 0.417655 11 H -0.059095 -0.006965 -0.000178 0.003686 0.000373 0.458069 12 H 0.425510 -0.037409 -0.005424 -0.007382 0.007403 -0.046358 13 H 0.438918 -0.058264 -0.006094 0.008077 -0.005199 -0.036377 7 8 9 10 11 12 1 C -0.007613 0.017119 -0.015644 -0.018439 -0.059095 0.425510 2 C -0.032227 0.002925 -0.003241 0.000257 -0.006965 -0.037409 3 H -0.000829 0.000034 -0.000024 -0.000314 -0.000178 -0.005424 4 H 0.000362 -0.000007 0.000047 0.000092 0.003686 -0.007382 5 H -0.001613 -0.000158 0.000259 -0.000296 0.000373 0.007403 6 C 0.258399 -0.053240 -0.017060 0.417655 0.458069 -0.046358 7 N 6.630902 0.397797 0.382505 -0.093547 -0.056489 0.010375 8 H 0.397797 0.476531 -0.044558 0.000145 -0.007093 -0.000552 9 H 0.382505 -0.044558 0.491162 -0.004790 0.009127 -0.000215 10 H -0.093547 0.000145 -0.004790 0.672149 -0.047573 -0.005452 11 H -0.056489 -0.007093 0.009127 -0.047573 0.611987 -0.003956 12 H 0.010375 -0.000552 -0.000215 -0.005452 -0.003956 0.607190 13 H -0.014591 0.000203 0.004799 -0.007090 0.008984 -0.041078 13 1 C 0.438918 2 C -0.058264 3 H -0.006094 4 H 0.008077 5 H -0.005199 6 C -0.036377 7 N -0.014591 8 H 0.000203 9 H 0.004799 10 H -0.007090 11 H 0.008984 12 H -0.041078 13 H 0.617799 Mulliken charges: 1 1 C -0.152902 2 C -0.371643 3 H 0.106565 4 H 0.104553 5 H 0.139822 6 C -0.125039 7 N -0.473431 8 H 0.210854 9 H 0.197633 10 H 0.087203 11 H 0.089123 12 H 0.097348 13 H 0.089914 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034360 2 C -0.020703 6 C 0.051286 7 N -0.064944 APT charges: 1 1 C 0.111766 2 C 0.054439 3 H -0.030857 4 H -0.029035 5 H 0.004342 6 C 0.364379 7 N -0.471961 8 H 0.126380 9 H 0.125504 10 H -0.108107 11 H -0.042778 12 H -0.048820 13 H -0.055251 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.007695 2 C -0.001111 6 C 0.213494 7 N -0.220078 Electronic spatial extent (au): = 363.0612 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8157 Y= 0.9969 Z= -0.2347 Tot= 1.3093 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.2485 YY= -30.2480 ZZ= -26.3180 XY= 0.0952 XZ= 0.2398 YZ= 0.3508 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0230 YY= -2.9765 ZZ= 0.9535 XY= 0.0952 XZ= 0.2398 YZ= 0.3508 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.4610 YYY= 2.5367 ZZZ= -1.2826 XYY= 0.2548 XXY= -1.9123 XXZ= -0.3077 XZZ= -3.7922 YZZ= -0.9829 YYZ= -0.3057 XYZ= 0.1765 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -292.3274 YYYY= -124.6286 ZZZZ= -64.3362 XXXY= 12.3695 XXXZ= -4.6919 YYYX= -0.1580 YYYZ= 1.0802 ZZZX= 3.6396 ZZZY= 1.1831 XXYY= -74.0188 XXZZ= -59.3282 YYZZ= -32.5999 XXYZ= 0.0924 YYXZ= 0.7310 ZZXY= 2.4350 N-N= 1.329120366352D+02 E-N=-6.708819195376D+02 KE= 1.737114990135D+02 Exact polarizability: 52.293 -0.417 47.567 -0.001 -0.074 44.357 Approx polarizability: 63.108 0.522 63.334 0.022 0.235 63.364 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 --- -7.4767 -0.0010 -0.0007 -0.0005 1.8826 11.2502 Low frequencies --- 138.0484 215.0004 233.0395 Diagonal vibrational polarizability: 7.2294557 8.2567679 17.7195583 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 -- 138.0475 215.0003 233.0394 Red. masses -- 1.6297 1.2165 1.1783 Frc consts -- 0.0183 0.0331 0.0377 IR Inten -- 3.5170 2.3255 36.4920 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.06 -0.04 0.01 -0.04 -0.03 -0.02 -0.04 0.00 2 6 0.09 0.06 0.06 0.07 0.03 0.02 0.07 0.02 -0.02 3 1 -0.03 -0.08 -0.19 0.25 0.36 0.40 0.07 0.14 -0.01 4 1 0.35 0.38 0.01 -0.35 -0.21 0.09 0.06 0.00 -0.02 5 1 0.03 0.00 0.43 0.37 -0.02 -0.39 0.18 -0.03 -0.06 6 6 0.03 -0.07 0.07 0.01 -0.02 -0.01 -0.01 -0.02 0.04 7 7 -0.09 0.06 -0.09 -0.08 0.03 0.01 -0.06 0.02 0.03 8 1 -0.01 -0.04 0.03 0.02 -0.02 0.18 -0.38 0.44 -0.45 9 1 -0.25 0.31 -0.04 -0.29 0.13 0.07 0.53 -0.25 -0.13 10 1 0.07 0.00 0.28 0.05 0.01 0.03 0.03 0.01 0.03 11 1 0.11 -0.27 0.05 0.05 -0.04 -0.02 -0.01 -0.01 0.04 12 1 -0.06 0.00 -0.23 -0.03 -0.02 -0.06 -0.04 -0.02 -0.05 13 1 -0.12 -0.24 -0.03 0.02 -0.08 -0.03 -0.06 -0.07 0.00 4 5 6 A A A Frequencies -- 319.9838 473.8963 770.2205 Red. masses -- 1.9116 2.0416 1.2749 Frc consts -- 0.1153 0.2701 0.4456 IR Inten -- 0.2156 7.1938 17.2826 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.00 0.12 -0.11 -0.12 0.07 -0.07 -0.07 -0.04 2 6 0.15 -0.01 -0.04 0.06 -0.05 -0.02 -0.02 -0.03 -0.01 3 1 0.01 0.00 -0.31 -0.00 0.22 -0.13 0.01 0.17 0.06 4 1 0.45 -0.01 -0.09 0.19 -0.13 -0.04 -0.05 0.33 -0.01 5 1 0.11 -0.02 0.07 0.26 -0.12 -0.10 0.29 -0.22 0.23 6 6 -0.07 0.00 -0.11 -0.11 0.13 0.06 -0.01 0.00 -0.03 7 7 -0.13 -0.01 0.03 0.12 0.06 -0.05 0.04 0.08 0.02 8 1 -0.05 0.03 0.18 0.18 -0.35 -0.01 0.10 -0.19 0.06 9 1 -0.29 -0.08 0.06 0.08 0.14 -0.03 0.11 -0.18 -0.01 10 1 0.02 -0.01 -0.36 -0.05 0.10 -0.19 0.02 0.08 0.15 11 1 -0.26 0.20 -0.08 -0.31 0.28 0.08 0.17 -0.11 -0.05 12 1 -0.01 -0.03 0.35 0.00 -0.09 -0.26 -0.01 -0.23 0.47 13 1 0.22 0.20 0.11 -0.29 -0.36 0.09 0.13 0.43 -0.06 7 8 9 A A A Frequencies -- 819.4911 864.4711 923.3885 Red. masses -- 1.4763 1.8269 1.3735 Frc consts -- 0.5841 0.8044 0.6900 IR Inten -- 71.7264 34.9986 20.1618 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.07 0.05 0.04 0.06 -0.11 -0.05 0.04 -0.01 2 6 -0.08 0.05 -0.02 0.09 -0.09 -0.02 0.00 -0.06 0.07 3 1 -0.11 0.23 -0.06 0.23 -0.22 0.24 -0.14 0.23 -0.19 4 1 -0.02 0.16 -0.03 -0.17 0.25 0.01 0.32 -0.25 0.02 5 1 0.09 -0.04 0.04 0.13 -0.17 0.22 0.17 -0.10 -0.09 6 6 0.11 -0.04 -0.01 -0.09 0.09 0.11 -0.04 0.09 -0.07 7 7 0.06 -0.05 -0.01 -0.01 -0.11 -0.01 0.04 -0.06 0.00 8 1 -0.05 0.53 -0.05 -0.16 0.09 -0.18 -0.02 0.36 0.00 9 1 -0.18 0.54 0.07 -0.08 0.47 0.03 -0.15 0.11 0.04 10 1 0.12 -0.11 -0.32 -0.25 -0.04 -0.03 -0.28 0.05 0.39 11 1 -0.04 0.22 0.01 -0.10 0.21 0.11 0.32 -0.24 -0.11 12 1 -0.05 -0.11 0.16 0.21 -0.06 0.07 0.05 0.00 -0.04 13 1 -0.08 0.07 0.05 -0.06 0.32 -0.09 0.23 -0.11 -0.03 10 11 12 A A A Frequencies -- 984.4886 1040.2686 1097.7520 Red. masses -- 1.9634 1.2434 2.1868 Frc consts -- 1.1212 0.7928 1.5527 IR Inten -- 9.8981 0.3301 9.3237 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.05 0.04 0.04 -0.07 -0.06 -0.14 0.06 -0.01 2 6 -0.13 0.06 -0.03 -0.02 0.06 0.03 0.04 -0.07 0.06 3 1 -0.18 0.42 -0.10 -0.11 0.05 -0.15 -0.01 -0.03 -0.04 4 1 0.02 0.24 -0.06 0.12 -0.19 0.01 0.14 -0.20 0.05 5 1 0.19 -0.09 0.02 -0.12 0.15 -0.16 0.04 -0.05 -0.02 6 6 0.05 0.12 0.06 -0.04 -0.01 0.04 0.19 0.10 0.02 7 7 -0.09 -0.11 -0.04 -0.02 0.01 0.03 -0.10 -0.09 -0.05 8 1 -0.07 -0.23 -0.03 -0.12 -0.36 -0.21 -0.08 -0.40 -0.08 9 1 -0.04 -0.27 -0.06 0.20 0.40 0.01 0.06 -0.12 -0.08 10 1 0.09 0.14 0.10 -0.07 -0.06 -0.07 0.32 0.12 -0.14 11 1 -0.02 -0.02 0.06 0.26 0.26 0.02 0.37 0.34 0.01 12 1 0.58 -0.22 -0.10 -0.12 -0.05 0.17 -0.34 0.14 0.07 13 1 0.07 -0.12 0.04 0.49 -0.05 -0.10 -0.24 0.20 -0.00 13 14 15 A A A Frequencies -- 1125.2410 1236.7119 1305.3203 Red. masses -- 1.8988 1.5192 1.1466 Frc consts -- 1.4165 1.3690 1.1510 IR Inten -- 5.2778 0.1304 1.6203 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.16 -0.05 0.01 0.04 0.15 0.06 0.02 -0.03 2 6 -0.07 -0.10 0.06 -0.01 -0.04 -0.10 -0.05 -0.04 -0.01 3 1 -0.17 0.38 -0.10 0.13 0.01 0.19 -0.03 0.12 0.02 4 1 0.29 0.00 -0.00 -0.20 0.33 -0.07 0.07 0.11 -0.03 5 1 0.39 -0.30 0.02 0.06 -0.14 0.22 0.15 -0.14 0.02 6 6 0.02 -0.15 0.02 -0.01 -0.01 -0.10 -0.04 0.01 0.01 7 7 -0.02 0.08 0.01 -0.02 0.00 0.04 0.02 -0.03 0.03 8 1 0.02 -0.15 0.02 -0.09 -0.25 -0.13 -0.05 -0.03 -0.08 9 1 0.14 0.05 -0.01 0.15 0.28 0.01 -0.01 0.13 0.04 10 1 -0.17 -0.32 -0.28 -0.13 -0.04 0.08 0.51 0.34 0.05 11 1 -0.13 0.19 0.05 0.49 0.08 -0.13 -0.32 -0.21 0.02 12 1 0.20 0.11 -0.19 -0.10 0.17 -0.17 -0.48 0.29 -0.03 13 1 -0.07 0.00 -0.04 0.05 -0.34 0.14 0.19 -0.06 -0.04 16 17 18 A A A Frequencies -- 1330.1909 1382.4251 1404.6683 Red. masses -- 1.2365 1.3603 1.3116 Frc consts -- 1.2890 1.5317 1.5248 IR Inten -- 1.7196 3.3949 3.8568 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.00 -0.15 0.08 0.01 0.06 -0.01 0.00 2 6 -0.01 -0.02 -0.05 0.02 0.03 -0.03 -0.08 0.08 -0.02 3 1 0.05 0.01 0.07 0.10 -0.24 0.09 0.09 -0.38 0.23 4 1 -0.08 0.12 -0.04 -0.01 -0.18 -0.01 0.31 -0.32 -0.06 5 1 0.03 -0.07 0.10 0.10 -0.05 0.14 0.42 -0.20 0.12 6 6 0.04 0.02 0.10 -0.00 -0.04 0.00 -0.08 -0.02 0.03 7 7 -0.00 0.01 -0.07 0.00 -0.01 0.01 0.02 -0.00 -0.03 8 1 0.12 0.23 0.17 -0.01 -0.04 -0.01 0.05 0.15 0.06 9 1 -0.12 -0.35 -0.05 0.03 0.07 0.01 -0.10 -0.14 -0.01 10 1 -0.26 -0.18 -0.04 0.41 0.18 -0.06 0.14 0.07 -0.08 11 1 -0.03 0.25 0.12 -0.12 -0.03 0.01 0.41 0.18 -0.01 12 1 -0.32 0.13 0.06 0.51 -0.22 -0.07 -0.08 0.05 0.02 13 1 0.56 -0.28 -0.05 0.49 -0.21 -0.05 -0.20 0.04 0.03 19 20 21 A A A Frequencies -- 1424.1597 1486.2499 1493.6847 Red. masses -- 1.3328 1.0716 1.0453 Frc consts -- 1.5927 1.3947 1.3741 IR Inten -- 11.6287 1.3836 6.7516 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.00 0.01 0.05 -0.05 -0.02 -0.02 -0.00 2 6 0.05 -0.06 0.03 -0.01 -0.01 0.00 -0.02 -0.03 -0.03 3 1 -0.07 0.30 -0.14 0.07 -0.06 0.14 0.25 0.33 0.53 4 1 -0.14 0.27 0.04 0.19 0.16 -0.04 0.50 -0.04 -0.10 5 1 -0.29 0.14 -0.14 -0.03 0.05 -0.19 -0.39 0.13 0.10 6 6 -0.12 -0.06 0.04 0.01 0.01 -0.01 -0.00 0.02 0.01 7 7 0.02 -0.00 -0.04 0.00 0.00 0.01 -0.00 0.00 0.00 8 1 0.06 0.20 0.07 -0.03 -0.03 -0.04 -0.00 -0.00 -0.00 9 1 -0.12 -0.16 -0.01 -0.02 0.00 0.01 0.00 0.00 0.00 10 1 0.41 0.21 -0.11 0.00 0.00 -0.02 -0.00 -0.04 -0.18 11 1 0.47 0.28 0.01 -0.04 -0.06 -0.01 0.05 -0.18 -0.01 12 1 0.14 -0.03 -0.01 0.02 -0.15 0.64 0.03 -0.01 -0.11 13 1 -0.05 -0.02 0.00 -0.26 -0.60 0.00 0.06 0.14 -0.02 22 23 24 A A A Frequencies -- 1510.0290 1512.0434 1658.0486 Red. masses -- 1.0596 1.0819 1.0889 Frc consts -- 1.4235 1.4574 1.7637 IR Inten -- 8.8500 2.4106 31.9232 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.03 -0.00 -0.01 0.00 0.01 -0.00 -0.00 2 6 0.03 0.01 -0.04 -0.01 -0.00 -0.00 0.00 0.00 0.00 3 1 -0.03 0.36 -0.08 0.08 0.03 0.17 -0.00 0.01 -0.00 4 1 -0.24 -0.51 0.04 0.19 0.04 -0.04 0.00 -0.00 0.00 5 1 -0.16 -0.06 0.64 -0.08 0.05 -0.06 -0.00 0.00 0.00 6 6 -0.01 -0.01 -0.00 0.02 -0.06 -0.05 -0.02 0.02 -0.00 7 7 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.06 -0.04 -0.03 8 1 -0.01 0.00 -0.01 0.01 0.02 0.02 0.32 0.16 0.60 9 1 -0.02 -0.00 0.00 0.02 0.01 -0.01 0.64 0.25 -0.15 10 1 0.02 0.03 0.08 0.01 0.15 0.65 0.03 0.05 -0.01 11 1 -0.03 0.07 0.00 -0.26 0.62 0.02 -0.00 -0.05 -0.01 12 1 -0.04 -0.02 0.21 0.03 -0.02 -0.03 -0.02 -0.00 0.04 13 1 -0.15 -0.15 -0.01 -0.03 0.05 0.00 -0.03 -0.02 -0.01 25 26 27 A A A Frequencies -- 2947.9676 2999.3640 3022.0407 Red. masses -- 1.0729 1.0664 1.0424 Frc consts -- 5.4935 5.6522 5.6091 IR Inten -- 83.7909 25.6104 32.0837 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.00 0.00 0.02 -0.07 0.01 0.02 0.01 2 6 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.04 0.02 -0.03 3 1 0.00 -0.00 -0.00 0.06 0.01 -0.03 0.47 0.03 -0.26 4 1 -0.00 -0.00 -0.01 -0.02 -0.00 -0.09 0.11 0.04 0.71 5 1 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.15 -0.31 -0.08 6 6 0.04 -0.07 0.01 -0.00 0.00 0.02 -0.00 0.00 -0.00 7 7 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 8 1 0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.00 9 1 -0.00 -0.00 0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 10 1 -0.48 0.82 -0.22 0.04 -0.07 0.02 0.01 -0.01 0.00 11 1 0.03 -0.02 0.14 -0.02 0.01 -0.25 -0.00 0.00 0.00 12 1 -0.04 -0.09 -0.03 -0.15 -0.29 -0.10 -0.11 -0.22 -0.06 13 1 0.01 0.00 0.09 0.09 0.02 0.89 -0.00 0.00 -0.06 28 29 30 A A A Frequencies -- 3029.4560 3041.3864 3076.6631 Red. masses -- 1.0868 1.0920 1.1004 Frc consts -- 5.8764 5.9516 6.1372 IR Inten -- 25.6101 52.1527 49.9432 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 0.02 -0.02 -0.04 -0.04 0.00 0.00 0.02 2 6 0.00 -0.01 0.00 -0.01 0.01 0.01 -0.04 0.01 0.08 3 1 -0.08 -0.01 0.04 0.16 0.01 -0.08 0.66 0.05 -0.33 4 1 -0.02 -0.01 -0.12 0.00 0.00 0.01 -0.11 -0.03 -0.62 5 1 0.07 0.14 0.04 -0.08 -0.17 -0.04 -0.06 -0.10 -0.01 6 6 -0.01 0.01 -0.06 -0.01 0.01 -0.06 0.00 -0.00 0.01 7 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 8 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 9 1 -0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.00 -0.00 0.00 10 1 0.08 -0.13 0.02 0.03 -0.05 0.00 -0.01 0.01 -0.00 11 1 0.06 -0.03 0.66 0.06 -0.04 0.68 -0.00 0.00 -0.07 12 1 -0.29 -0.60 -0.16 0.24 0.49 0.12 -0.03 -0.05 -0.01 13 1 -0.00 0.01 -0.08 0.03 0.00 0.38 -0.02 -0.00 -0.16 31 32 33 A A A Frequencies -- 3104.1669 3488.4694 3566.1255 Red. masses -- 1.1000 1.0498 1.0925 Frc consts -- 6.2448 7.5272 8.1856 IR Inten -- 24.7476 0.7292 1.3244 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 2 6 -0.06 -0.07 -0.02 0.00 -0.00 -0.00 0.00 -0.00 0.00 3 1 0.31 0.01 -0.17 -0.00 -0.00 0.00 -0.00 0.00 0.00 4 1 0.02 -0.00 0.22 0.00 0.00 0.00 -0.00 -0.00 -0.00 5 1 0.37 0.79 0.19 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 7 7 -0.00 0.00 0.00 -0.05 -0.00 -0.03 -0.04 -0.01 0.07 8 1 -0.00 0.00 0.00 0.51 0.07 -0.33 0.68 0.07 -0.40 9 1 0.00 0.00 -0.00 0.15 -0.04 0.77 -0.15 0.04 -0.58 10 1 -0.00 0.00 -0.00 0.01 -0.01 0.00 -0.00 0.00 -0.00 11 1 0.00 -0.00 0.01 0.00 -0.00 0.01 -0.00 0.00 -0.02 12 1 0.05 0.12 0.03 -0.00 0.00 0.00 -0.00 0.00 -0.00 13 1 0.01 -0.00 0.05 -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 6 and mass 12.00000 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 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Molecular mass: 59.07350 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 128.196592 373.884984 432.575769 X 0.999825 -0.018595 0.002212 Y 0.018598 0.999826 -0.001540 Z -0.002182 0.001581 0.999996 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.67563 0.23166 0.20023 Rotational constants (GHZ): 14.07792 4.82700 4.17208 Zero-point vibrational energy 317156.7 (Joules/Mol) 75.80227 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 198.62 309.34 335.29 460.39 681.83 (Kelvin) 1108.18 1179.06 1243.78 1328.55 1416.46 1496.71 1579.42 1618.97 1779.35 1878.06 1913.85 1989.00 2021.00 2049.05 2138.38 2149.08 2172.59 2175.49 2385.56 4241.47 4315.42 4348.04 4358.71 4375.88 4426.63 4466.20 5019.13 5130.86 Zero-point correction= 0.120799 (Hartree/Particle) Thermal correction to Energy= 0.126453 Thermal correction to Enthalpy= 0.127397 Thermal correction to Gibbs Free Energy= 0.092894 Sum of electronic and zero-point Energies= -174.427992 Sum of electronic and thermal Energies= -174.422337 Sum of electronic and thermal Enthalpies= -174.421393 Sum of electronic and thermal Free Energies= -174.455897 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 79.351 19.158 72.619 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.149 Rotational 0.889 2.981 24.542 Vibrational 77.573 13.196 9.928 Vibration 1 0.614 1.915 2.831 Vibration 2 0.645 1.818 2.001 Vibration 3 0.654 1.790 1.855 Vibration 4 0.706 1.635 1.310 Vibration 5 0.831 1.308 0.727 Q Log10(Q) Ln(Q) Total Bot 0.187015D-42 -42.728124 -98.385141 Total V=0 0.684432D+13 12.835330 29.554440 Vib (Bot) 0.203306D-54 -54.691851 -125.932640 Vib (Bot) 1 0.147371D+01 0.168412 0.387782 Vib (Bot) 2 0.921924D+00 -0.035305 -0.081293 Vib (Bot) 3 0.844041D+00 -0.073636 -0.169554 Vib (Bot) 4 0.587480D+00 -0.231007 -0.531913 Vib (Bot) 5 0.354760D+00 -0.450066 -1.036315 Vib (V=0) 0.744052D+01 0.871603 2.006940 Vib (V=0) 1 0.205622D+01 0.313069 0.720869 Vib (V=0) 2 0.154878D+01 0.189990 0.437469 Vib (V=0) 3 0.148102D+01 0.170562 0.392733 Vib (V=0) 4 0.127145D+01 0.104299 0.240157 Vib (V=0) 5 0.111307D+01 0.046522 0.107122 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.178461D+08 7.251543 16.697295 Rotational 0.515447D+05 4.712184 10.850205 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010442 0.000007465 0.000000809 2 6 0.000004278 -0.000009622 0.000006374 3 1 -0.000002521 -0.000000061 0.000003181 4 1 -0.000001281 0.000002488 -0.000001124 5 1 -0.000001493 0.000002267 -0.000000735 6 6 0.000003720 -0.000011919 -0.000005748 7 7 -0.000000913 -0.000000501 0.000002026 8 1 0.000007632 -0.000004901 -0.000004721 9 1 -0.000010372 0.000002927 0.000000154 10 1 0.000001124 0.000003217 -0.000001237 11 1 0.000003738 0.000006172 -0.000000020 12 1 0.000006480 -0.000000723 0.000000097 13 1 0.000000049 0.000003191 0.000000945 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011919 RMS 0.000004761 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007670 RMS 0.000002924 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 --- 0.00187 0.00221 0.00318 0.02915 0.03455 Eigenvalues --- 0.03872 0.04473 0.04552 0.04580 0.05029 Eigenvalues --- 0.07156 0.08222 0.10449 0.11864 0.12123 Eigenvalues --- 0.13887 0.14478 0.15602 0.16560 0.20878 Eigenvalues --- 0.23387 0.28018 0.29681 0.30416 0.32003 Eigenvalues --- 0.32181 0.32870 0.33036 0.33441 0.34354 Eigenvalues --- 0.35229 0.44291 0.44805 Angle between quadratic step and forces= 68.99 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00007482 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 2.88944 0.00000 0.00000 0.00002 0.00002 2.88945 R2 2.89058 0.00000 0.00000 -0.00001 -0.00001 2.89057 R3 2.06944 0.00000 0.00000 0.00001 0.00001 2.06945 R4 2.07306 -0.00000 0.00000 -0.00001 -0.00001 2.07306 R5 2.06485 -0.00000 0.00000 -0.00000 -0.00000 2.06484 R6 2.06734 0.00000 0.00000 0.00001 0.00001 2.06735 R7 2.06087 -0.00000 0.00000 -0.00001 -0.00001 2.06086 R8 2.77683 0.00001 0.00000 0.00001 0.00001 2.77684 R9 2.07905 0.00000 0.00000 0.00000 0.00000 2.07906 R10 2.06859 0.00000 0.00000 0.00001 0.00001 2.06860 R11 1.91688 -0.00001 0.00000 -0.00001 -0.00001 1.91687 R12 1.91951 -0.00001 0.00000 -0.00001 -0.00001 1.91950 A1 1.98765 0.00000 0.00000 0.00002 0.00002 1.98767 A2 1.91839 -0.00000 0.00000 0.00000 0.00000 1.91839 A3 1.91525 -0.00000 0.00000 -0.00001 -0.00001 1.91524 A4 1.88984 0.00000 0.00000 0.00003 0.00003 1.88987 A5 1.89796 -0.00000 0.00000 -0.00000 -0.00000 1.89796 A6 1.84945 -0.00000 0.00000 -0.00004 -0.00004 1.84940 A7 1.94020 0.00000 0.00000 0.00001 0.00001 1.94021 A8 1.93505 -0.00000 0.00000 -0.00003 -0.00003 1.93502 A9 1.93611 0.00000 0.00000 0.00000 0.00000 1.93612 A10 1.87911 -0.00000 0.00000 -0.00001 -0.00001 1.87910 A11 1.89148 -0.00000 0.00000 0.00002 0.00002 1.89150 A12 1.87962 0.00000 0.00000 0.00000 0.00000 1.87962 A13 1.94290 0.00000 0.00000 0.00003 0.00003 1.94293 A14 1.90147 -0.00000 0.00000 0.00001 0.00001 1.90147 A15 1.90572 -0.00001 0.00000 -0.00005 -0.00005 1.90566 A16 1.97295 -0.00000 0.00000 0.00002 0.00002 1.97297 A17 1.87505 0.00000 0.00000 0.00001 0.00001 1.87506 A18 1.86301 -0.00000 0.00000 -0.00002 -0.00002 1.86299 A19 1.93573 0.00000 0.00000 -0.00001 -0.00001 1.93572 A20 1.92787 0.00001 0.00000 0.00002 0.00002 1.92789 A21 1.86367 -0.00001 0.00000 -0.00009 -0.00009 1.86358 D1 3.10913 -0.00000 0.00000 -0.00008 -0.00008 3.10905 D2 -1.08443 -0.00000 0.00000 -0.00010 -0.00010 -1.08453 D3 1.00316 -0.00000 0.00000 -0.00011 -0.00011 1.00305 D4 -1.05021 0.00000 0.00000 -0.00003 -0.00003 -1.05024 D5 1.03942 0.00000 0.00000 -0.00004 -0.00004 1.03937 D6 3.12701 0.00000 0.00000 -0.00006 -0.00006 3.12695 D7 0.97707 -0.00000 0.00000 -0.00009 -0.00009 0.97698 D8 3.06670 -0.00000 0.00000 -0.00010 -0.00010 3.06659 D9 -1.12890 -0.00000 0.00000 -0.00012 -0.00012 -1.12902 D10 -1.12493 0.00000 0.00000 0.00017 0.00017 -1.12476 D11 2.97094 -0.00000 0.00000 0.00012 0.00012 2.97106 D12 0.94236 0.00000 0.00000 0.00017 0.00017 0.94253 D13 3.01867 0.00000 0.00000 0.00013 0.00013 3.01880 D14 0.83136 -0.00000 0.00000 0.00008 0.00008 0.83144 D15 -1.19723 0.00000 0.00000 0.00013 0.00013 -1.19710 D16 1.01662 0.00000 0.00000 0.00017 0.00017 1.01680 D17 -1.17069 -0.00000 0.00000 0.00012 0.00012 -1.17057 D18 3.08391 0.00000 0.00000 0.00017 0.00017 3.08408 D19 3.01736 -0.00000 0.00000 0.00008 0.00008 3.01743 D20 -1.20303 -0.00000 0.00000 -0.00003 -0.00003 -1.20306 D21 -1.11894 0.00000 0.00000 0.00012 0.00012 -1.11882 D22 0.94386 -0.00000 0.00000 0.00001 0.00001 0.94387 D23 0.93174 0.00000 0.00000 0.00012 0.00012 0.93186 D24 2.99454 -0.00000 0.00000 0.00001 0.00001 2.99455 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000256 0.001800 YES RMS Displacement 0.000075 0.001200 YES Predicted change in Energy=-2.203628D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.529 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5296 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0951 -DE/DX = 0.0 ! ! R4 R(1,13) 1.097 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0927 -DE/DX = 0.0 ! ! R6 R(2,4) 1.094 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0906 -DE/DX = 0.0 ! ! R8 R(6,7) 1.4694 -DE/DX = 0.0 ! ! R9 R(6,10) 1.1002 -DE/DX = 0.0 ! ! R10 R(6,11) 1.0946 -DE/DX = 0.0 ! ! R11 R(7,8) 1.0144 -DE/DX = 0.0 ! ! R12 R(7,9) 1.0158 -DE/DX = 0.0 ! ! A1 A(2,1,6) 113.8838 -DE/DX = 0.0 ! ! A2 A(2,1,12) 109.9158 -DE/DX = 0.0 ! ! A3 A(2,1,13) 109.736 -DE/DX = 0.0 ! ! A4 A(6,1,12) 108.2801 -DE/DX = 0.0 ! ! A5 A(6,1,13) 108.7454 -DE/DX = 0.0 ! ! A6 A(12,1,13) 105.9655 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.1651 -DE/DX = 0.0 ! ! A8 A(1,2,4) 110.8703 -DE/DX = 0.0 ! ! A9 A(1,2,5) 110.931 -DE/DX = 0.0 ! ! A10 A(3,2,4) 107.6649 -DE/DX = 0.0 ! ! A11 A(3,2,5) 108.374 -DE/DX = 0.0 ! ! A12 A(4,2,5) 107.6944 -DE/DX = 0.0 ! ! A13 A(1,6,7) 111.32 -DE/DX = 0.0 ! ! A14 A(1,6,10) 108.9461 -DE/DX = 0.0 ! ! A15 A(1,6,11) 109.1896 -DE/DX = 0.0 ! ! A16 A(7,6,10) 113.0416 -DE/DX = 0.0 ! ! A17 A(7,6,11) 107.4325 -DE/DX = 0.0 ! ! A18 A(10,6,11) 106.7428 -DE/DX = 0.0 ! ! A19 A(6,7,8) 110.9092 -DE/DX = 0.0 ! ! A20 A(6,7,9) 110.459 -DE/DX = 0.0 ! ! A21 A(8,7,9) 106.7804 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 178.1397 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -62.1333 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 57.4766 -DE/DX = 0.0 ! ! D4 D(12,1,2,3) -60.1726 -DE/DX = 0.0 ! ! D5 D(12,1,2,4) 59.5543 -DE/DX = 0.0 ! ! D6 D(12,1,2,5) 179.1643 -DE/DX = 0.0 ! ! D7 D(13,1,2,3) 55.982 -DE/DX = 0.0 ! ! D8 D(13,1,2,4) 175.7089 -DE/DX = 0.0 ! ! D9 D(13,1,2,5) -64.6811 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) -64.4538 -DE/DX = 0.0 ! ! D11 D(2,1,6,10) 170.2225 -DE/DX = 0.0 ! ! D12 D(2,1,6,11) 53.9931 -DE/DX = 0.0 ! ! D13 D(12,1,6,7) 172.957 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 47.6333 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -68.5961 -DE/DX = 0.0 ! ! D16 D(13,1,6,7) 58.2482 -DE/DX = 0.0 ! ! D17 D(13,1,6,10) -67.0755 -DE/DX = 0.0 ! ! D18 D(13,1,6,11) 176.6951 -DE/DX = 0.0 ! ! D19 D(1,6,7,8) 172.8818 -DE/DX = 0.0 ! ! D20 D(1,6,7,9) -68.9284 -DE/DX = 0.0 ! ! D21 D(10,6,7,8) -64.1107 -DE/DX = 0.0 ! ! D22 D(10,6,7,9) 54.0791 -DE/DX = 0.0 ! ! D23 D(11,6,7,8) 53.3847 -DE/DX = 0.0 ! ! D24 D(11,6,7,9) 171.5745 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.515109D+00 0.130928D+01 0.436728D+01 x -0.653969D-01 -0.166222D+00 -0.554458D+00 y 0.188326D-01 0.478676D-01 0.159669D+00 z -0.510594D+00 -0.129780D+01 -0.432900D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.480723D+02 0.712358D+01 0.792606D+01 aniso 0.695369D+01 0.103043D+01 0.114651D+01 xx 0.490901D+02 0.727440D+01 0.809387D+01 yx 0.247556D+01 0.366840D+00 0.408164D+00 yy 0.460222D+02 0.681978D+01 0.758803D+01 zx 0.260302D+01 0.385728D+00 0.429180D+00 zy 0.247939D+00 0.367407D-01 0.408796D-01 zz 0.491047D+02 0.727656D+01 0.809627D+01 ---------------------------------------------------------------------- Dipole orientation: 6 -0.07787261 0.05092747 -0.06886807 6 -0.30533450 -0.18610871 -2.93956807 1 1.55435222 -0.19169455 -3.83685406 1 -1.25831459 -1.94530285 -3.46010478 1 -1.39981613 1.37462699 -3.72275435 6 -2.62058270 0.15616966 1.30190327 7 -4.04619314 2.43685188 0.61132116 1 -5.81414206 2.38850280 1.35053006 1 -3.19168422 4.00259276 1.32039466 1 -2.29171680 -0.00944981 3.34809098 1 -3.76021219 -1.47866121 0.74726050 1 1.00142792 -1.54484455 0.68690939 1 1.00765292 1.75108119 0.40935116 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.515109D+00 0.130928D+01 0.436728D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.515109D+00 0.130928D+01 0.436728D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.480723D+02 0.712358D+01 0.792606D+01 aniso 0.695369D+01 0.103043D+01 0.114651D+01 xx 0.484460D+02 0.717896D+01 0.798767D+01 yx -0.250886D+01 -0.371775D+00 -0.413655D+00 yy 0.460564D+02 0.682486D+01 0.759368D+01 zx -0.242847D+01 -0.359863D+00 -0.400401D+00 zy 0.689851D+00 0.102225D+00 0.113741D+00 zz 0.497145D+02 0.736693D+01 0.819682D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\Freq\RB3LYP\6-311+G(2d,p)\C3H9N1\ESSELMAN\18-Jun- 2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G (2d,p) Freq\\C3H9N\\0,1\C,-0.0363109107,-0.0283600051,0.040370377\C,0. 0374501657,0.0411701998,1.5660306167\H,1.0738772997,0.0290583761,1.911 8605725\H,-0.425621948,0.9602244472,1.937131126\H,-0.4863448634,-0.800 6834548,2.0201770653\C,-1.4631857996,-0.0606306995,-0.5098614265\N,-2. 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TO BEHOLD HARMS OF OUR OWN HANDS DOING, WHERE NONE BESIDE US WROUGHT, CAUSES SHARP RUING... SOPHOCLES Job cpu time: 0 days 0 hours 9 minutes 36.6 seconds. Elapsed time: 0 days 0 hours 0 minutes 36.9 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Thu Jun 18 07:31:28 2026.