Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/71685/Gau-14098.inp -scrdir=/home/scan-user-1/run/71685/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 14099. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 7-Feb-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3808564.cx1b/rwf ----------------------------------------------- # opt b3lyp/6-31g(d,p) nosymm geom=connectivity ----------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- NC5H6_631G_AVC -------------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C -0.65891 0.4263 0.00006 C 0.74147 0.42808 0.00052 C 1.41714 1.63638 -0.00005 C -0.64861 2.82924 -0.00147 C -1.35732 1.63993 -0.00094 H -1.20035 -0.51136 0.00047 H 1.30442 -0.49501 0.00127 H 2.49551 1.7092 0.00022 H 1.22294 3.6851 -0.00143 H -1.12487 3.79949 -0.00227 H -2.43821 1.6661 -0.00128 N 0.71119 2.79905 -0.00101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4004 estimate D2E/DX2 ! ! R2 R(1,5) 1.4002 estimate D2E/DX2 ! ! R3 R(1,6) 1.0828 estimate D2E/DX2 ! ! R4 R(2,3) 1.3844 estimate D2E/DX2 ! ! R5 R(2,7) 1.0812 estimate D2E/DX2 ! ! R6 R(3,8) 1.0808 estimate D2E/DX2 ! ! R7 R(3,12) 1.3602 estimate D2E/DX2 ! ! R8 R(4,5) 1.3845 estimate D2E/DX2 ! ! R9 R(4,10) 1.0808 estimate D2E/DX2 ! ! R10 R(4,12) 1.3601 estimate D2E/DX2 ! ! R11 R(5,11) 1.0812 estimate D2E/DX2 ! ! R12 R(9,12) 1.0232 estimate D2E/DX2 ! ! A1 A(2,1,5) 119.8465 estimate D2E/DX2 ! ! A2 A(2,1,6) 120.077 estimate D2E/DX2 ! ! A3 A(5,1,6) 120.0765 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.2863 estimate D2E/DX2 ! ! A5 A(1,2,7) 121.3043 estimate D2E/DX2 ! ! A6 A(3,2,7) 119.4094 estimate D2E/DX2 ! ! A7 A(2,3,8) 123.0766 estimate D2E/DX2 ! ! A8 A(2,3,12) 119.5212 estimate D2E/DX2 ! ! A9 A(8,3,12) 117.4022 estimate D2E/DX2 ! ! A10 A(5,4,10) 123.0644 estimate D2E/DX2 ! ! A11 A(5,4,12) 119.5191 estimate D2E/DX2 ! ! A12 A(10,4,12) 117.4165 estimate D2E/DX2 ! ! A13 A(1,5,4) 119.2896 estimate D2E/DX2 ! ! A14 A(1,5,11) 121.3065 estimate D2E/DX2 ! ! A15 A(4,5,11) 119.4039 estimate D2E/DX2 ! ! A16 A(3,12,4) 122.5373 estimate D2E/DX2 ! ! A17 A(3,12,9) 118.7255 estimate D2E/DX2 ! ! A18 A(4,12,9) 118.7372 estimate D2E/DX2 ! ! D1 D(5,1,2,3) -0.001 estimate D2E/DX2 ! ! D2 D(5,1,2,7) -179.9986 estimate D2E/DX2 ! ! D3 D(6,1,2,3) 179.9982 estimate D2E/DX2 ! ! D4 D(6,1,2,7) 0.0006 estimate D2E/DX2 ! ! D5 D(2,1,5,4) 0.0004 estimate D2E/DX2 ! ! D6 D(2,1,5,11) -179.9983 estimate D2E/DX2 ! ! D7 D(6,1,5,4) -179.9988 estimate D2E/DX2 ! ! D8 D(6,1,5,11) 0.0024 estimate D2E/DX2 ! ! D9 D(1,2,3,8) -179.9982 estimate D2E/DX2 ! ! D10 D(1,2,3,12) 0.0014 estimate D2E/DX2 ! ! D11 D(7,2,3,8) -0.0005 estimate D2E/DX2 ! ! D12 D(7,2,3,12) 179.999 estimate D2E/DX2 ! ! D13 D(2,3,12,4) -0.0012 estimate D2E/DX2 ! ! D14 D(2,3,12,9) -179.9999 estimate D2E/DX2 ! ! D15 D(8,3,12,4) 179.9984 estimate D2E/DX2 ! ! D16 D(8,3,12,9) -0.0003 estimate D2E/DX2 ! ! D17 D(10,4,5,1) 179.9986 estimate D2E/DX2 ! ! D18 D(10,4,5,11) -0.0026 estimate D2E/DX2 ! ! D19 D(12,4,5,1) -0.0002 estimate D2E/DX2 ! ! D20 D(12,4,5,11) 179.9986 estimate D2E/DX2 ! ! D21 D(5,4,12,3) 0.0006 estimate D2E/DX2 ! ! D22 D(5,4,12,9) 179.9993 estimate D2E/DX2 ! ! D23 D(10,4,12,3) -179.9982 estimate D2E/DX2 ! ! D24 D(10,4,12,9) 0.0005 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 64 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.658907 0.426295 0.000062 2 6 0 0.741471 0.428078 0.000517 3 6 0 1.417139 1.636380 -0.000052 4 6 0 -0.648607 2.829235 -0.001471 5 6 0 -1.357324 1.639926 -0.000937 6 1 0 -1.200352 -0.511360 0.000469 7 1 0 1.304421 -0.495008 0.001265 8 1 0 2.495513 1.709201 0.000223 9 1 0 1.222936 3.685096 -0.001427 10 1 0 -1.124867 3.799488 -0.002266 11 1 0 -2.438207 1.666098 -0.001279 12 7 0 0.711188 2.799045 -0.001013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400379 0.000000 3 C 2.402972 1.384385 0.000000 4 C 2.402963 2.774505 2.385416 0.000000 5 C 1.400246 2.423534 2.774465 1.384462 0.000000 6 H 1.082756 2.157132 3.385860 3.385853 2.157006 7 H 2.168746 1.081204 2.134367 3.855505 3.412160 8 H 3.405321 2.172082 1.080830 3.337659 3.853460 9 H 3.763126 3.292412 2.057900 2.057953 3.292486 10 H 3.405225 3.853522 3.337789 1.080840 2.172037 11 H 2.168645 3.412191 3.855461 2.134375 1.081200 12 N 2.739909 2.371161 1.360205 1.360130 2.371139 6 7 8 9 10 6 H 0.000000 7 H 2.504827 0.000000 8 H 4.311648 2.505442 0.000000 9 H 4.845882 4.180899 2.350237 0.000000 10 H 4.311510 4.933979 4.180485 2.350588 0.000000 11 H 2.504718 4.321765 4.933909 4.180947 2.505238 12 N 3.822665 3.347046 2.090832 1.023217 2.090929 11 12 11 H 0.000000 12 N 3.346977 0.000000 Symmetry turned off by external request. Stoichiometry C5H6N(1+) Framework group C1[X(C5H6N)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7691084 5.6285823 2.8489895 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 215.5244257929 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=27462277. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -248.667810335 A.U. after 14 cycles Convg = 0.4434D-08 -V/T = 2.0102 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.63771 -10.45858 -10.45856 -10.41835 -10.40806 Alpha occ. eigenvalues -- -10.40805 -1.20946 -1.02553 -0.99143 -0.86412 Alpha occ. eigenvalues -- -0.85765 -0.78880 -0.70558 -0.70026 -0.66605 Alpha occ. eigenvalues -- -0.65029 -0.63790 -0.57690 -0.57508 -0.50801 Alpha occ. eigenvalues -- -0.47842 Alpha virt. eigenvalues -- -0.25990 -0.22002 -0.12833 -0.07428 -0.06056 Alpha virt. eigenvalues -- -0.04230 -0.03705 -0.00486 0.01301 0.05956 Alpha virt. eigenvalues -- 0.07893 0.09827 0.10443 0.22836 0.25334 Alpha virt. eigenvalues -- 0.31112 0.31820 0.34352 0.35895 0.38424 Alpha virt. eigenvalues -- 0.38791 0.39849 0.40209 0.41013 0.43190 Alpha virt. eigenvalues -- 0.45739 0.49021 0.58976 0.60186 0.61340 Alpha virt. eigenvalues -- 0.62508 0.63376 0.64976 0.70293 0.72036 Alpha virt. eigenvalues -- 0.76196 0.78713 0.86567 0.89953 0.94722 Alpha virt. eigenvalues -- 0.95657 1.01921 1.05170 1.05456 1.16954 Alpha virt. eigenvalues -- 1.17296 1.19582 1.19602 1.22996 1.27582 Alpha virt. eigenvalues -- 1.49593 1.52279 1.55067 1.68154 1.68314 Alpha virt. eigenvalues -- 1.74161 1.75680 1.75953 1.76359 1.77320 Alpha virt. eigenvalues -- 1.81412 1.87034 1.90148 2.07059 2.07520 Alpha virt. eigenvalues -- 2.13563 2.15922 2.16093 2.19788 2.19917 Alpha virt. eigenvalues -- 2.20870 2.22778 2.22998 2.26401 2.26565 Alpha virt. eigenvalues -- 2.28054 2.36393 2.39514 2.39688 2.44573 Alpha virt. eigenvalues -- 2.57383 2.60498 2.61372 2.83635 2.84838 Alpha virt. eigenvalues -- 2.90160 3.02278 3.03932 3.04761 3.16894 Alpha virt. eigenvalues -- 3.28404 3.32047 3.75056 3.86572 3.94555 Alpha virt. eigenvalues -- 3.97907 4.13327 4.21978 4.57048 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.758312 0.513028 -0.033789 -0.033795 0.513109 0.381186 2 C 0.513028 4.780199 0.544659 -0.035288 -0.019796 -0.034010 3 C -0.033789 0.544659 4.712603 -0.052952 -0.035293 0.004467 4 C -0.033795 -0.035288 -0.052952 4.712545 0.544599 0.004468 5 C 0.513109 -0.019796 -0.035293 0.544599 4.780226 -0.034011 6 H 0.381186 -0.034010 0.004467 0.004468 -0.034011 0.496628 7 H -0.027132 0.385108 -0.034524 0.000274 0.003931 -0.004534 8 H 0.003310 -0.025486 0.382302 0.002977 0.000154 -0.000109 9 H -0.000050 0.003701 -0.027060 -0.027060 0.003701 0.000013 10 H 0.003310 0.000154 0.002975 0.382296 -0.025492 -0.000109 11 H -0.027130 0.003930 0.000274 -0.034526 0.385107 -0.004535 12 N -0.042446 -0.012836 0.356883 0.356903 -0.012830 -0.000010 7 8 9 10 11 12 1 C -0.027132 0.003310 -0.000050 0.003310 -0.027130 -0.042446 2 C 0.385108 -0.025486 0.003701 0.000154 0.003930 -0.012836 3 C -0.034524 0.382302 -0.027060 0.002975 0.000274 0.356883 4 C 0.000274 0.002977 -0.027060 0.382296 -0.034526 0.356903 5 C 0.003931 0.000154 0.003701 -0.025492 0.385107 -0.012830 6 H -0.004534 -0.000109 0.000013 -0.000109 -0.004535 -0.000010 7 H 0.487921 -0.003228 -0.000100 0.000009 -0.000111 0.003386 8 H -0.003228 0.473362 -0.004442 -0.000127 0.000009 -0.040111 9 H -0.000100 -0.004442 0.356613 -0.004439 -0.000100 0.354998 10 H 0.000009 -0.000127 -0.004439 0.473345 -0.003229 -0.040100 11 H -0.000111 0.000009 -0.000100 -0.003229 0.487920 0.003386 12 N 0.003386 -0.040111 0.354998 -0.040100 0.003386 6.552691 Mulliken atomic charges: 1 1 C -0.007910 2 C -0.103362 3 C 0.179454 4 C 0.179559 5 C -0.103405 6 H 0.190555 7 H 0.189000 8 H 0.211390 9 H 0.344224 10 H 0.211407 11 H 0.189004 12 N -0.479916 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.182645 2 C 0.085638 3 C 0.390844 4 C 0.390966 5 C 0.085599 12 N -0.135692 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 842.3051 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1739 Y= 9.5617 Z= -0.0032 Tot= 9.6335 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.4130 YY= 0.8637 ZZ= -35.4364 XY= 3.6616 XZ= 0.0033 YZ= -0.0169 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4178 YY= 18.8589 ZZ= -17.4412 XY= 3.6616 XZ= 0.0033 YZ= -0.0169 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.8629 YYY= -42.0317 ZZZ= 0.0508 XYY= 11.2585 XXY= -28.4640 XXZ= 0.0087 XZZ= -0.9567 YZZ= -57.1971 YYZ= -0.0428 XYZ= 0.0032 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -198.4864 YYYY= -338.8108 ZZZZ= -34.0625 XXXY= 8.7935 XXXZ= -0.0177 YYYX= 39.8822 YYYZ= -0.0728 ZZZX= -0.0406 ZZZY= 0.1613 XXYY= -103.3903 XXZZ= -53.3359 YYZZ= -144.5290 XXYZ= 0.0194 YYXZ= -0.0071 ZZXY= -0.5912 N-N= 2.155244257929D+02 E-N=-9.975552257273D+02 KE= 2.461449998419D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002100653 0.003482225 -0.000001693 2 6 -0.002835832 0.002137122 -0.000005573 3 6 -0.004276798 0.004039978 -0.000002808 4 6 0.005592208 -0.001725131 0.000002538 5 6 0.003226047 -0.001286067 0.000003864 6 1 -0.000839185 -0.001457138 0.000001572 7 1 0.001127398 -0.001261132 0.000002096 8 1 0.001590836 0.001868138 0.000000106 9 1 -0.002769866 -0.004771652 0.000002229 10 1 0.000842858 0.002316588 -0.000000042 11 1 -0.001658258 0.000343303 -0.000002269 12 7 -0.002100060 -0.003686233 -0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.005592208 RMS 0.002230871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007507513 RMS 0.001913081 Search for a local minimum. Step number 1 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02085 0.02122 0.02174 0.02192 0.02219 Eigenvalues --- 0.02234 0.02240 0.02261 0.02266 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.35663 0.35849 Eigenvalues --- 0.35850 0.35893 0.35894 0.42608 0.43189 Eigenvalues --- 0.43829 0.46436 0.48302 0.50865 0.52455 RFO step: Lambda=-4.96232833D-04 EMin= 2.08462252D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00849656 RMS(Int)= 0.00004851 Iteration 2 RMS(Cart)= 0.00006118 RMS(Int)= 0.00000526 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000526 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64633 -0.00174 0.00000 -0.00304 -0.00305 2.64329 R2 2.64608 -0.00166 0.00000 -0.00285 -0.00285 2.64323 R3 2.04611 0.00168 0.00000 0.00471 0.00471 2.05082 R4 2.61611 -0.00112 0.00000 -0.00233 -0.00233 2.61378 R5 2.04318 0.00166 0.00000 0.00463 0.00463 2.04781 R6 2.04247 0.00171 0.00000 0.00477 0.00477 2.04724 R7 2.57041 -0.00751 0.00000 -0.01487 -0.01486 2.55556 R8 2.61625 -0.00115 0.00000 -0.00239 -0.00239 2.61386 R9 2.04249 0.00171 0.00000 0.00475 0.00475 2.04724 R10 2.57027 -0.00749 0.00000 -0.01483 -0.01482 2.55546 R11 2.04317 0.00167 0.00000 0.00464 0.00464 2.04781 R12 1.93360 -0.00552 0.00000 -0.01257 -0.01257 1.92103 A1 2.09172 -0.00041 0.00000 0.00143 0.00142 2.09313 A2 2.09574 0.00020 0.00000 -0.00073 -0.00072 2.09502 A3 2.09573 0.00021 0.00000 -0.00071 -0.00070 2.09503 A4 2.08194 -0.00088 0.00000 -0.00239 -0.00240 2.07954 A5 2.11716 0.00075 0.00000 0.00314 0.00314 2.12030 A6 2.08409 0.00013 0.00000 -0.00075 -0.00075 2.08334 A7 2.14809 0.00205 0.00000 0.01315 0.01315 2.16124 A8 2.08604 -0.00050 0.00000 -0.00395 -0.00395 2.08209 A9 2.04905 -0.00154 0.00000 -0.00920 -0.00920 2.03985 A10 2.14788 0.00206 0.00000 0.01326 0.01326 2.16113 A11 2.08600 -0.00049 0.00000 -0.00390 -0.00389 2.08211 A12 2.04930 -0.00157 0.00000 -0.00936 -0.00937 2.03994 A13 2.08200 -0.00090 0.00000 -0.00247 -0.00248 2.07952 A14 2.11720 0.00076 0.00000 0.00317 0.00317 2.12037 A15 2.08399 0.00014 0.00000 -0.00070 -0.00069 2.08330 A16 2.13868 0.00320 0.00000 0.01128 0.01130 2.14998 A17 2.07215 -0.00159 0.00000 -0.00557 -0.00558 2.06657 A18 2.07235 -0.00161 0.00000 -0.00571 -0.00572 2.06664 D1 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D2 -3.14157 0.00000 0.00000 -0.00003 -0.00003 3.14158 D3 3.14156 0.00000 0.00000 0.00003 0.00003 -3.14159 D4 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D5 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14156 0.00000 0.00000 -0.00002 -0.00002 -3.14159 D7 -3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14159 D8 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D9 -3.14156 0.00000 0.00000 -0.00003 -0.00003 3.14159 D10 0.00002 0.00000 0.00000 -0.00003 -0.00003 0.00000 D11 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D12 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14159 D13 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00000 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 3.14156 0.00000 0.00000 0.00003 0.00003 -3.14159 D16 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D17 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159 D18 -0.00005 0.00000 0.00000 0.00004 0.00004 -0.00001 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159 D21 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D22 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D23 -3.14156 0.00000 0.00000 -0.00003 -0.00003 -3.14159 D24 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.007508 0.000450 NO RMS Force 0.001913 0.000300 NO Maximum Displacement 0.031999 0.001800 NO RMS Displacement 0.008514 0.001200 NO Predicted change in Energy=-2.485583D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.657949 0.427894 0.000056 2 6 0 0.740818 0.428713 0.000497 3 6 0 1.413816 1.637090 -0.000059 4 6 0 -0.646346 2.826688 -0.001471 5 6 0 -1.356496 1.639708 -0.000936 6 1 0 -1.200612 -0.511935 0.000486 7 1 0 1.307316 -0.495078 0.001271 8 1 0 2.493503 1.726134 0.000228 9 1 0 1.213769 3.669376 -0.001423 10 1 0 -1.109066 3.806253 -0.002247 11 1 0 -2.439767 1.668585 -0.001291 12 7 0 0.705418 2.789047 -0.001020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398767 0.000000 3 C 2.398827 1.383150 0.000000 4 C 2.398822 2.770291 2.378952 0.000000 5 C 1.398735 2.421825 2.770314 1.383197 0.000000 6 H 1.085247 2.157305 3.384309 3.384319 2.157283 7 H 2.171209 1.083656 2.134827 3.853691 3.413680 8 H 3.408384 2.180644 1.083352 3.327142 3.850969 9 H 3.743065 3.274994 2.042108 2.042095 3.275029 10 H 3.408345 3.850955 3.327192 1.083355 2.180629 11 H 2.171219 3.413709 3.853712 2.134844 1.083656 12 N 2.726502 2.360600 1.352343 1.352289 2.360608 6 7 8 9 10 6 H 0.000000 7 H 2.507984 0.000000 8 H 4.319194 2.518100 0.000000 9 H 4.828312 4.165506 2.326781 0.000000 10 H 4.319159 4.933595 4.159976 2.326864 0.000000 11 H 2.508023 4.326901 4.933606 4.165512 2.518013 12 N 3.811749 3.338827 2.080151 1.016563 2.080159 11 12 11 H 0.000000 12 N 3.338806 0.000000 Symmetry turned off by external request. Stoichiometry C5H6N(1+) Framework group C1[X(C5H6N)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7888201 5.6631901 2.8626580 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 216.0172392678 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=27462277. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -248.668062795 A.U. after 10 cycles Convg = 0.8079D-08 -V/T = 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000250141 0.000389572 -0.000000081 2 6 -0.000174203 -0.000816395 0.000000933 3 6 0.000639271 0.000394935 -0.000000394 4 6 -0.000012438 0.000732353 -0.000000713 5 6 -0.000628936 -0.000522125 0.000000139 6 1 0.000014251 0.000027583 -0.000000089 7 1 -0.000090423 0.000013709 -0.000000254 8 1 -0.000076672 0.000145464 -0.000000167 9 1 0.000121209 0.000216765 -0.000000081 10 1 0.000169006 0.000008975 0.000000209 11 1 0.000058845 -0.000074972 -0.000000119 12 7 -0.000270051 -0.000515864 0.000000617 ------------------------------------------------------------------- Cartesian Forces: Max 0.000816395 RMS 0.000296053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000576102 RMS 0.000167175 Search for a local minimum. Step number 2 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.52D-04 DEPred=-2.49D-04 R= 1.02D+00 SS= 1.41D+00 RLast= 3.89D-02 DXNew= 5.0454D-01 1.1683D-01 Trust test= 1.02D+00 RLast= 3.89D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. DSYEVD returned Info= 61 IAlg= 4 N= 30 NDim= 30 NE2= 56746460 trying DSYEV. Eigenvalues --- 0.02085 0.02122 0.02174 0.02192 0.02219 Eigenvalues --- 0.02234 0.02240 0.02261 0.02267 0.15484 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16044 Eigenvalues --- 0.21124 0.22000 0.22063 0.35675 0.35850 Eigenvalues --- 0.35868 0.35894 0.36052 0.42580 0.43185 Eigenvalues --- 0.44240 0.46434 0.48155 0.52460 0.53229 RFO step: Lambda=-5.27048278D-06 EMin= 2.08462253D-02 Quartic linear search produced a step of 0.01252. Iteration 1 RMS(Cart)= 0.00090151 RMS(Int)= 0.00000059 Iteration 2 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64329 0.00004 -0.00004 0.00007 0.00004 2.64332 R2 2.64323 0.00006 -0.00004 0.00012 0.00009 2.64331 R3 2.05082 -0.00003 0.00006 -0.00010 -0.00004 2.05078 R4 2.61378 0.00058 -0.00003 0.00121 0.00118 2.61496 R5 2.04781 -0.00006 0.00006 -0.00018 -0.00012 2.04769 R6 2.04724 -0.00006 0.00006 -0.00019 -0.00013 2.04711 R7 2.55556 0.00010 -0.00019 0.00022 0.00004 2.55560 R8 2.61386 0.00056 -0.00003 0.00118 0.00115 2.61501 R9 2.04724 -0.00006 0.00006 -0.00019 -0.00013 2.04711 R10 2.55546 0.00012 -0.00019 0.00027 0.00008 2.55554 R11 2.04781 -0.00006 0.00006 -0.00018 -0.00012 2.04769 R12 1.92103 0.00025 -0.00016 0.00060 0.00044 1.92147 A1 2.09313 0.00040 0.00002 0.00180 0.00182 2.09495 A2 2.09502 -0.00020 -0.00001 -0.00089 -0.00090 2.09412 A3 2.09503 -0.00020 -0.00001 -0.00091 -0.00092 2.09411 A4 2.07954 -0.00019 -0.00003 -0.00091 -0.00094 2.07860 A5 2.12030 0.00003 0.00004 0.00000 0.00004 2.12034 A6 2.08334 0.00017 -0.00001 0.00091 0.00091 2.08425 A7 2.16124 0.00024 0.00016 0.00135 0.00152 2.16276 A8 2.08209 -0.00018 -0.00005 -0.00080 -0.00085 2.08125 A9 2.03985 -0.00007 -0.00012 -0.00055 -0.00067 2.03918 A10 2.16113 0.00025 0.00017 0.00138 0.00155 2.16268 A11 2.08211 -0.00018 -0.00005 -0.00078 -0.00083 2.08128 A12 2.03994 -0.00007 -0.00012 -0.00060 -0.00071 2.03922 A13 2.07952 -0.00020 -0.00003 -0.00093 -0.00096 2.07855 A14 2.12037 0.00002 0.00004 -0.00001 0.00003 2.12040 A15 2.08330 0.00017 -0.00001 0.00095 0.00094 2.08424 A16 2.14998 0.00035 0.00014 0.00162 0.00177 2.15174 A17 2.06657 -0.00017 -0.00007 -0.00079 -0.00086 2.06571 A18 2.06664 -0.00018 -0.00007 -0.00083 -0.00090 2.06573 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D3 -3.14159 0.00000 0.00000 -0.00001 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D13 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000576 0.000450 NO RMS Force 0.000167 0.000300 YES Maximum Displacement 0.002914 0.001800 NO RMS Displacement 0.000901 0.001200 YES Predicted change in Energy=-2.678669D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.657616 0.428458 0.000058 2 6 0 0.741171 0.428010 0.000501 3 6 0 1.414428 1.636961 -0.000060 4 6 0 -0.646775 2.827140 -0.001471 5 6 0 -1.357294 1.639673 -0.000937 6 1 0 -1.200273 -0.511350 0.000487 7 1 0 1.306834 -0.496218 0.001271 8 1 0 2.493905 1.727676 0.000223 9 1 0 1.213449 3.668851 -0.001422 10 1 0 -1.107902 3.807379 -0.002246 11 1 0 -2.440524 1.667586 -0.001296 12 7 0 0.705001 2.788307 -0.001018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398787 0.000000 3 C 2.398717 1.383776 0.000000 4 C 2.398707 2.771682 2.380144 0.000000 5 C 1.398782 2.423155 2.771723 1.383805 0.000000 6 H 1.085226 2.156757 3.384066 3.384063 2.156747 7 H 2.171196 1.083593 2.135891 3.855037 3.414618 8 H 3.408820 2.182019 1.083282 3.327565 3.852204 9 H 3.741795 3.275072 2.041806 2.041790 3.275100 10 H 3.408793 3.852170 3.327592 1.083285 2.182006 11 H 2.171221 3.414636 3.855074 2.135908 1.083590 12 N 2.724998 2.360575 1.352363 1.352333 2.360598 6 7 8 9 10 6 H 0.000000 7 H 2.507153 0.000000 8 H 4.319744 2.520882 0.000000 9 H 4.827022 4.166117 2.325452 0.000000 10 H 4.319718 4.934766 4.159109 2.325481 0.000000 11 H 2.507188 4.327211 4.934795 4.166123 2.520832 12 N 3.810224 3.339209 2.079691 1.016797 2.079694 11 12 11 H 0.000000 12 N 3.339213 0.000000 Symmetry turned off by external request. Stoichiometry C5H6N(1+) Framework group C1[X(C5H6N)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7841547 5.6647636 2.8619183 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 215.9905463160 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=27462277. SCF Done: E(RB3LYP) = -248.668065940 A.U. after 8 cycles Convg = 0.1915D-08 -V/T = 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000086580 0.000132903 -0.000000228 2 6 -0.000016754 -0.000108521 0.000000010 3 6 0.000101809 -0.000017115 0.000000170 4 6 -0.000084162 0.000073072 -0.000000141 5 6 -0.000085545 -0.000053671 0.000000079 6 1 -0.000004220 -0.000005802 0.000000027 7 1 -0.000047886 0.000009752 -0.000000041 8 1 -0.000028391 0.000030439 -0.000000035 9 1 0.000029625 0.000054023 0.000000020 10 1 0.000042624 -0.000008500 0.000000107 11 1 0.000032591 -0.000038488 -0.000000011 12 7 -0.000026271 -0.000068093 0.000000042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000132903 RMS 0.000049504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000102152 RMS 0.000032236 Search for a local minimum. Step number 3 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.15D-06 DEPred=-2.68D-06 R= 1.17D+00 SS= 1.41D+00 RLast= 4.82D-03 DXNew= 5.0454D-01 1.4454D-02 Trust test= 1.17D+00 RLast= 4.82D-03 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.02085 0.02122 0.02174 0.02192 0.02219 Eigenvalues --- 0.02234 0.02240 0.02262 0.02267 0.13749 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16088 Eigenvalues --- 0.19550 0.22000 0.22029 0.35678 0.35850 Eigenvalues --- 0.35866 0.35894 0.35964 0.42681 0.43193 Eigenvalues --- 0.44097 0.46429 0.49450 0.52429 0.52471 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.24055134D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.21325 -0.21325 Iteration 1 RMS(Cart)= 0.00025370 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.64332 -0.00005 0.00001 -0.00015 -0.00014 2.64318 R2 2.64331 -0.00004 0.00002 -0.00014 -0.00012 2.64320 R3 2.05078 0.00001 -0.00001 0.00004 0.00003 2.05082 R4 2.61496 0.00004 0.00025 -0.00014 0.00012 2.61507 R5 2.04769 -0.00003 -0.00003 -0.00008 -0.00010 2.04759 R6 2.04711 -0.00003 -0.00003 -0.00005 -0.00008 2.04703 R7 2.55560 0.00005 0.00001 0.00008 0.00009 2.55568 R8 2.61501 0.00003 0.00024 -0.00015 0.00010 2.61511 R9 2.04711 -0.00003 -0.00003 -0.00005 -0.00008 2.04703 R10 2.55554 0.00006 0.00002 0.00009 0.00011 2.55565 R11 2.04769 -0.00003 -0.00003 -0.00008 -0.00010 2.04758 R12 1.92147 0.00006 0.00009 0.00005 0.00015 1.92162 A1 2.09495 0.00010 0.00039 0.00015 0.00054 2.09549 A2 2.09412 -0.00005 -0.00019 -0.00007 -0.00026 2.09386 A3 2.09411 -0.00005 -0.00020 -0.00008 -0.00028 2.09384 A4 2.07860 -0.00004 -0.00020 -0.00004 -0.00025 2.07835 A5 2.12034 -0.00002 0.00001 -0.00017 -0.00016 2.12018 A6 2.08425 0.00005 0.00019 0.00021 0.00040 2.08465 A7 2.16276 0.00005 0.00032 0.00007 0.00040 2.16315 A8 2.08125 -0.00004 -0.00018 -0.00002 -0.00020 2.08105 A9 2.03918 -0.00001 -0.00014 -0.00005 -0.00020 2.03898 A10 2.16268 0.00006 0.00033 0.00009 0.00042 2.16310 A11 2.08128 -0.00004 -0.00018 -0.00003 -0.00020 2.08108 A12 2.03922 -0.00002 -0.00015 -0.00006 -0.00022 2.03901 A13 2.07855 -0.00004 -0.00021 -0.00004 -0.00024 2.07831 A14 2.12040 -0.00002 0.00001 -0.00018 -0.00017 2.12022 A15 2.08424 0.00006 0.00020 0.00022 0.00042 2.08465 A16 2.15174 0.00004 0.00038 -0.00002 0.00036 2.15210 A17 2.06571 -0.00002 -0.00018 0.00001 -0.00017 2.06554 A18 2.06573 -0.00002 -0.00019 0.00000 -0.00019 2.06554 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.000861 0.001800 YES RMS Displacement 0.000254 0.001200 YES Predicted change in Energy=-1.449365D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3988 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3988 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0852 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3838 -DE/DX = 0.0 ! ! R5 R(2,7) 1.0836 -DE/DX = 0.0 ! ! R6 R(3,8) 1.0833 -DE/DX = 0.0 ! ! R7 R(3,12) 1.3524 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3838 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0833 -DE/DX = 0.0 ! ! R10 R(4,12) 1.3523 -DE/DX = 0.0001 ! ! R11 R(5,11) 1.0836 -DE/DX = 0.0 ! ! R12 R(9,12) 1.0168 -DE/DX = 0.0001 ! ! A1 A(2,1,5) 120.0319 -DE/DX = 0.0001 ! ! A2 A(2,1,6) 119.9843 -DE/DX = -0.0001 ! ! A3 A(5,1,6) 119.9838 -DE/DX = -0.0001 ! ! A4 A(1,2,3) 119.0948 -DE/DX = 0.0 ! ! A5 A(1,2,7) 121.4866 -DE/DX = 0.0 ! ! A6 A(3,2,7) 119.4186 -DE/DX = 0.0001 ! ! A7 A(2,3,8) 123.9168 -DE/DX = 0.0001 ! ! A8 A(2,3,12) 119.2467 -DE/DX = 0.0 ! ! A9 A(8,3,12) 116.8365 -DE/DX = 0.0 ! ! A10 A(5,4,10) 123.9125 -DE/DX = 0.0001 ! ! A11 A(5,4,12) 119.2486 -DE/DX = 0.0 ! ! A12 A(10,4,12) 116.8389 -DE/DX = 0.0 ! ! A13 A(1,5,4) 119.0923 -DE/DX = 0.0 ! ! A14 A(1,5,11) 121.4897 -DE/DX = 0.0 ! ! A15 A(4,5,11) 119.418 -DE/DX = 0.0001 ! ! A16 A(3,12,4) 123.2857 -DE/DX = 0.0 ! ! A17 A(3,12,9) 118.3566 -DE/DX = 0.0 ! ! A18 A(4,12,9) 118.3577 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -0.0001 -DE/DX = 0.0 ! ! D2 D(5,1,2,7) 180.0 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) -180.0001 -DE/DX = 0.0 ! ! D4 D(6,1,2,7) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,5,4) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,5,11) -179.9999 -DE/DX = 0.0 ! ! D7 D(6,1,5,4) 180.0 -DE/DX = 0.0 ! ! D8 D(6,1,5,11) 0.0001 -DE/DX = 0.0 ! ! D9 D(1,2,3,8) -180.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) 0.0001 -DE/DX = 0.0 ! ! D11 D(7,2,3,8) 0.0 -DE/DX = 0.0 ! ! D12 D(7,2,3,12) -179.9999 -DE/DX = 0.0 ! ! D13 D(2,3,12,4) -0.0002 -DE/DX = 0.0 ! ! D14 D(2,3,12,9) -179.9999 -DE/DX = 0.0 ! ! D15 D(8,3,12,4) 179.9999 -DE/DX = 0.0 ! ! D16 D(8,3,12,9) 0.0002 -DE/DX = 0.0 ! ! D17 D(10,4,5,1) 179.9998 -DE/DX = 0.0 ! ! D18 D(10,4,5,11) -0.0002 -DE/DX = 0.0 ! ! D19 D(12,4,5,1) 0.0 -DE/DX = 0.0 ! ! D20 D(12,4,5,11) 179.9999 -DE/DX = 0.0 ! ! D21 D(5,4,12,3) 0.0001 -DE/DX = 0.0 ! ! D22 D(5,4,12,9) 179.9999 -DE/DX = 0.0 ! ! D23 D(10,4,12,3) -179.9997 -DE/DX = 0.0 ! ! D24 D(10,4,12,9) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.657616 0.428458 0.000058 2 6 0 0.741171 0.428010 0.000501 3 6 0 1.414428 1.636961 -0.000060 4 6 0 -0.646775 2.827140 -0.001471 5 6 0 -1.357294 1.639673 -0.000937 6 1 0 -1.200273 -0.511350 0.000487 7 1 0 1.306834 -0.496218 0.001271 8 1 0 2.493905 1.727676 0.000223 9 1 0 1.213449 3.668851 -0.001422 10 1 0 -1.107902 3.807379 -0.002246 11 1 0 -2.440524 1.667586 -0.001296 12 7 0 0.705001 2.788307 -0.001018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398787 0.000000 3 C 2.398717 1.383776 0.000000 4 C 2.398707 2.771682 2.380144 0.000000 5 C 1.398782 2.423155 2.771723 1.383805 0.000000 6 H 1.085226 2.156757 3.384066 3.384063 2.156747 7 H 2.171196 1.083593 2.135891 3.855037 3.414618 8 H 3.408820 2.182019 1.083282 3.327565 3.852204 9 H 3.741795 3.275072 2.041806 2.041790 3.275100 10 H 3.408793 3.852170 3.327592 1.083285 2.182006 11 H 2.171221 3.414636 3.855074 2.135908 1.083590 12 N 2.724998 2.360575 1.352363 1.352333 2.360598 6 7 8 9 10 6 H 0.000000 7 H 2.507153 0.000000 8 H 4.319744 2.520882 0.000000 9 H 4.827022 4.166117 2.325452 0.000000 10 H 4.319718 4.934766 4.159109 2.325481 0.000000 11 H 2.507188 4.327211 4.934795 4.166123 2.520832 12 N 3.810224 3.339209 2.079691 1.016797 2.079694 11 12 11 H 0.000000 12 N 3.339213 0.000000 Symmetry turned off by external request. Stoichiometry C5H6N(1+) Framework group C1[X(C5H6N)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7841547 5.6647636 2.8619183 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.63690 -10.45805 -10.45804 -10.41810 -10.40822 Alpha occ. eigenvalues -- -10.40821 -1.21403 -1.02631 -0.99320 -0.86410 Alpha occ. eigenvalues -- -0.85980 -0.79013 -0.70596 -0.69954 -0.66587 Alpha occ. eigenvalues -- -0.65081 -0.64064 -0.57736 -0.57436 -0.50847 Alpha occ. eigenvalues -- -0.47886 Alpha virt. eigenvalues -- -0.25843 -0.22032 -0.12815 -0.07316 -0.05982 Alpha virt. eigenvalues -- -0.04344 -0.03530 -0.00496 0.01202 0.06133 Alpha virt. eigenvalues -- 0.08175 0.09928 0.10523 0.22784 0.25362 Alpha virt. eigenvalues -- 0.31050 0.32157 0.34497 0.36218 0.38378 Alpha virt. eigenvalues -- 0.38787 0.39756 0.40259 0.41019 0.43123 Alpha virt. eigenvalues -- 0.45706 0.49003 0.59051 0.60568 0.61125 Alpha virt. eigenvalues -- 0.62267 0.63203 0.64876 0.70353 0.71889 Alpha virt. eigenvalues -- 0.76130 0.78774 0.86491 0.90182 0.94549 Alpha virt. eigenvalues -- 0.96115 1.01904 1.05306 1.05605 1.17124 Alpha virt. eigenvalues -- 1.17293 1.19583 1.19717 1.22937 1.27452 Alpha virt. eigenvalues -- 1.49182 1.52411 1.55298 1.67951 1.68148 Alpha virt. eigenvalues -- 1.74586 1.75803 1.76370 1.76531 1.77672 Alpha virt. eigenvalues -- 1.81696 1.87612 1.91156 2.06897 2.08217 Alpha virt. eigenvalues -- 2.13630 2.15858 2.16480 2.19600 2.20164 Alpha virt. eigenvalues -- 2.20807 2.22543 2.22917 2.26429 2.26487 Alpha virt. eigenvalues -- 2.27921 2.36177 2.39372 2.39831 2.45315 Alpha virt. eigenvalues -- 2.57583 2.60423 2.61727 2.83169 2.85812 Alpha virt. eigenvalues -- 2.90806 3.03109 3.03174 3.04313 3.17188 Alpha virt. eigenvalues -- 3.28355 3.32182 3.75447 3.86427 3.94834 Alpha virt. eigenvalues -- 3.98249 4.13674 4.22304 4.57603 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.757755 0.514019 -0.034408 -0.034410 0.514032 0.381139 2 C 0.514019 4.781448 0.544419 -0.035870 -0.018868 -0.034055 3 C -0.034408 0.544419 4.712270 -0.053574 -0.035875 0.004482 4 C -0.034410 -0.035870 -0.053574 4.712220 0.544406 0.004482 5 C 0.514032 -0.018868 -0.035875 0.544406 4.781481 -0.034054 6 H 0.381139 -0.034055 0.004482 0.004482 -0.034054 0.496680 7 H -0.026776 0.384654 -0.034456 0.000292 0.003883 -0.004559 8 H 0.003234 -0.024927 0.382040 0.003086 0.000146 -0.000107 9 H -0.000053 0.003909 -0.027774 -0.027774 0.003909 0.000013 10 H 0.003234 0.000146 0.003086 0.382040 -0.024928 -0.000107 11 H -0.026771 0.003883 0.000292 -0.034455 0.384652 -0.004558 12 N -0.042665 -0.013221 0.360832 0.360833 -0.013214 -0.000012 7 8 9 10 11 12 1 C -0.026776 0.003234 -0.000053 0.003234 -0.026771 -0.042665 2 C 0.384654 -0.024927 0.003909 0.000146 0.003883 -0.013221 3 C -0.034456 0.382040 -0.027774 0.003086 0.000292 0.360832 4 C 0.000292 0.003086 -0.027774 0.382040 -0.034455 0.360833 5 C 0.003883 0.000146 0.003909 -0.024928 0.384652 -0.013214 6 H -0.004559 -0.000107 0.000013 -0.000107 -0.004558 -0.000012 7 H 0.487357 -0.003085 -0.000105 0.000009 -0.000109 0.003386 8 H -0.003085 0.473732 -0.004805 -0.000135 0.000009 -0.040615 9 H -0.000105 -0.004805 0.358352 -0.004805 -0.000105 0.357205 10 H 0.000009 -0.000135 -0.004805 0.473734 -0.003085 -0.040614 11 H -0.000109 0.000009 -0.000105 -0.003085 0.487340 0.003386 12 N 0.003386 -0.040615 0.357205 -0.040614 0.003386 6.537224 Mulliken atomic charges: 1 1 C -0.008331 2 C -0.105536 3 C 0.178665 4 C 0.178724 5 C -0.105570 6 H 0.190657 7 H 0.189510 8 H 0.211427 9 H 0.342032 10 H 0.211425 11 H 0.189522 12 N -0.472524 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.182327 2 C 0.083974 3 C 0.390092 4 C 0.390148 5 C 0.083952 12 N -0.130492 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 840.0477 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1778 Y= 9.5682 Z= -0.0032 Tot= 9.6404 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.4790 YY= 0.8106 ZZ= -35.4043 XY= 3.6614 XZ= 0.0033 YZ= -0.0168 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4547 YY= 18.8348 ZZ= -17.3801 XY= 3.6614 XZ= 0.0033 YZ= -0.0168 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.8964 YYY= -42.3752 ZZZ= 0.0512 XYY= 11.1793 XXY= -28.5847 XXZ= 0.0089 XZZ= -0.9024 YZZ= -57.0536 YYZ= -0.0419 XYZ= 0.0032 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -197.9217 YYYY= -339.6263 ZZZZ= -34.0052 XXXY= 9.2244 XXXZ= -0.0170 YYYX= 39.0525 YYYZ= -0.0697 ZZZX= -0.0403 ZZZY= 0.1613 XXYY= -103.7708 XXZZ= -53.1907 YYZZ= -143.9308 XXYZ= 0.0200 YYXZ= -0.0068 ZZXY= -0.4350 N-N= 2.159905463160D+02 E-N=-9.985044198875D+02 KE= 2.461912963556D+02 1\1\GINC-CX1-14-33-1\FOpt\RB3LYP\6-31G(d,p)\C5H6N1(1+)\SCAN-USER-1\07- Feb-2013\0\\# opt b3lyp/6-31g(d,p) nosymm geom=connectivity\\NC5H6_631 G_AVC\\1,1\C,-0.657616047,0.4284583191,0.0000583573\C,0.7411706489,0.4 280102569,0.0005008203\C,1.4144279144,1.6369605586,-0.0000599497\C,-0. 6467745297,2.8271403817,-0.0014707229\C,-1.3572937261,1.6396728642,-0. 0009367343\H,-1.2002730154,-0.5113500248,0.000487364\H,1.3068343015,-0 .4962182884,0.0012708835\H,2.4939048472,1.7276762684,0.0002226037\H,1. 2134489842,3.6688508748,-0.0014219463\H,-1.1079021332,3.8073791129,-0. 0022455625\H,-2.4405244394,1.6675864393,-0.0012960534\N,0.7050011945,2 .7883072374,-0.0010180597\\Version=EM64L-G09RevC.01\HF=-248.6680659\RM SD=1.915e-09\RMSF=4.950e-05\Dipole=0.3682782,0.6378623,-0.0002931\Quad rupole=-1.0815659,14.0032446,-12.9216787,2.7221728,0.0024718,-0.012518 3\PG=C01 [X(C5H6N1)]\\@ IN THE WOODS WE RETURN TO REASON AND FAITH. -- EMERSON Job cpu time: 0 days 0 hours 3 minutes 0.1 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 7 23:31:41 2013.