Entering Link 1 = C:\G09W\l1.exe PID= 1068. 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. 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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: EM64W-G09RevC.01 23-Sep-2011 20-Nov-2012 ****************************************** ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------ pyridine opt ------------ Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C 0.66654 1.19248 0.00001 C -0.71774 1.21201 -0.00001 C -1.41998 0.00046 0. C -0.71865 -1.21149 0. C 0.66573 -1.1929 -0.00001 H 2.34319 -0.00081 0. H 1.26912 2.08975 0. H -1.2354 2.16123 -0.00003 H -2.50274 0.00093 0.00002 H -1.23685 -2.16042 -0.00001 H 1.26756 -2.09068 0.00001 N 1.31997 -0.00049 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3844 estimate D2E/DX2 ! ! R2 R(1,7) 1.0808 estimate D2E/DX2 ! ! R3 R(1,12) 1.3602 estimate D2E/DX2 ! ! R4 R(2,3) 1.4004 estimate D2E/DX2 ! ! R5 R(2,8) 1.0812 estimate D2E/DX2 ! ! R6 R(3,4) 1.4002 estimate D2E/DX2 ! ! R7 R(3,9) 1.0828 estimate D2E/DX2 ! ! R8 R(4,5) 1.3845 estimate D2E/DX2 ! ! R9 R(4,10) 1.0812 estimate D2E/DX2 ! ! R10 R(5,11) 1.0808 estimate D2E/DX2 ! ! R11 R(5,12) 1.3601 estimate D2E/DX2 ! ! R12 R(6,12) 1.0232 estimate D2E/DX2 ! ! A1 A(2,1,7) 123.0761 estimate D2E/DX2 ! ! A2 A(2,1,12) 119.5192 estimate D2E/DX2 ! ! A3 A(7,1,12) 117.4046 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.2893 estimate D2E/DX2 ! ! A5 A(1,2,8) 119.414 estimate D2E/DX2 ! ! A6 A(3,2,8) 121.2967 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.8453 estimate D2E/DX2 ! ! A8 A(2,3,9) 120.0727 estimate D2E/DX2 ! ! A9 A(4,3,9) 120.082 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.2879 estimate D2E/DX2 ! ! A11 A(3,4,10) 121.3047 estimate D2E/DX2 ! ! A12 A(5,4,10) 119.4073 estimate D2E/DX2 ! ! A13 A(4,5,11) 123.0668 estimate D2E/DX2 ! ! A14 A(4,5,12) 119.5215 estimate D2E/DX2 ! ! A15 A(11,5,12) 117.4117 estimate D2E/DX2 ! ! A16 A(1,12,5) 122.5368 estimate D2E/DX2 ! ! A17 A(1,12,6) 118.7288 estimate D2E/DX2 ! ! A18 A(5,12,6) 118.7345 estimate D2E/DX2 ! ! D1 D(7,1,2,3) 179.9999 estimate D2E/DX2 ! ! D2 D(7,1,2,8) 0.0003 estimate D2E/DX2 ! ! D3 D(12,1,2,3) 0.0012 estimate D2E/DX2 ! ! D4 D(12,1,2,8) -179.9984 estimate D2E/DX2 ! ! D5 D(2,1,12,5) -0.0003 estimate D2E/DX2 ! ! D6 D(2,1,12,6) 179.9992 estimate D2E/DX2 ! ! D7 D(7,1,12,5) -179.999 estimate D2E/DX2 ! ! D8 D(7,1,12,6) 0.0005 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.0011 estimate D2E/DX2 ! ! D10 D(1,2,3,9) 179.9986 estimate D2E/DX2 ! ! D11 D(8,2,3,4) 179.9985 estimate D2E/DX2 ! ! D12 D(8,2,3,9) -0.0018 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(2,3,4,10) -179.999 estimate D2E/DX2 ! ! D15 D(9,3,4,5) -179.9996 estimate D2E/DX2 ! ! D16 D(9,3,4,10) 0.0013 estimate D2E/DX2 ! ! D17 D(3,4,5,11) 179.999 estimate D2E/DX2 ! ! D18 D(3,4,5,12) 0.0009 estimate D2E/DX2 ! ! D19 D(10,4,5,11) -0.0019 estimate D2E/DX2 ! ! D20 D(10,4,5,12) 179.9999 estimate D2E/DX2 ! ! D21 D(4,5,12,1) -0.0007 estimate D2E/DX2 ! ! D22 D(4,5,12,6) 179.9997 estimate D2E/DX2 ! ! D23 D(11,5,12,1) -179.999 estimate D2E/DX2 ! ! D24 D(11,5,12,6) 0.0014 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 0.666537 1.192482 0.000007 2 6 0 -0.717743 1.212010 -0.000005 3 6 0 -1.419983 0.000460 0.000004 4 6 0 -0.718652 -1.211485 0.000002 5 6 0 0.665731 -1.192897 -0.000008 6 1 0 2.343186 -0.000807 -0.000001 7 1 0 1.269121 2.089751 -0.000001 8 1 0 -1.235402 2.161234 -0.000028 9 1 0 -2.502738 0.000928 0.000018 10 1 0 -1.236846 -2.160419 -0.000007 11 1 0 1.267561 -2.090676 0.000005 12 7 0 1.319968 -0.000490 0.000002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384418 0.000000 3 C 2.403015 1.400355 0.000000 4 C 2.774492 2.423495 1.400241 0.000000 5 C 2.385379 2.774451 2.402978 1.384508 0.000000 6 H 2.057934 3.292448 3.763169 3.292506 2.057895 7 H 1.080833 2.172109 3.405351 3.853492 3.337642 8 H 2.134444 1.081202 2.168643 3.412076 3.855451 9 H 3.385868 2.157064 1.082755 2.157060 3.385914 10 H 3.855491 3.412147 2.168626 1.081203 2.134455 11 H 3.337717 3.853462 3.405252 2.172100 1.080836 12 N 1.360204 2.371165 2.739951 2.371177 1.360096 6 7 8 9 10 6 H 0.000000 7 H 2.350329 0.000000 8 H 4.180994 2.505543 0.000000 9 H 4.845924 4.311624 2.504608 0.000000 10 H 4.180975 4.933945 4.321653 2.504776 0.000000 11 H 2.350430 4.180427 4.933920 4.311608 2.505378 12 N 1.023218 2.090859 3.347083 3.822706 3.347027 11 12 11 H 0.000000 12 N 2.090843 0.000000 Stoichiometry C5H6N(1+) Framework group C1[X(C5H6N)] Deg. of freedom 30 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 -0.666532 1.192485 -0.000007 2 6 0 0.717748 1.212007 0.000005 3 6 0 1.419983 0.000455 -0.000004 4 6 0 0.718647 -1.211488 -0.000002 5 6 0 -0.665736 -1.192894 0.000008 6 1 0 -2.343186 -0.000798 0.000001 7 1 0 -1.269113 2.089756 0.000001 8 1 0 1.235410 2.161229 0.000028 9 1 0 2.502738 0.000918 -0.000018 10 1 0 1.236838 -2.160424 0.000007 11 1 0 -1.267569 -2.090671 -0.000005 12 7 0 -1.319968 -0.000485 -0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7693016 5.6283573 2.8489790 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 215.5241375134 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=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (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) The electronic state of the initial guess is 1-A. 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=27634382. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -248.667805836 A.U. after 12 cycles Convg = 0.8653D-08 -V/T = 2.0102 ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.63771 -10.45858 -10.45856 -10.41835 -10.40806 Alpha occ. eigenvalues -- -10.40805 -1.20947 -1.02553 -0.99142 -0.86412 Alpha occ. eigenvalues -- -0.85766 -0.78880 -0.70558 -0.70026 -0.66605 Alpha occ. eigenvalues -- -0.65028 -0.63790 -0.57689 -0.57508 -0.50802 Alpha occ. eigenvalues -- -0.47841 Alpha virt. eigenvalues -- -0.25990 -0.22003 -0.12833 -0.07428 -0.06056 Alpha virt. eigenvalues -- -0.04230 -0.03704 -0.00487 0.01302 0.05956 Alpha virt. eigenvalues -- 0.07894 0.09826 0.10443 0.22836 0.25333 Alpha virt. eigenvalues -- 0.31113 0.31821 0.34352 0.35895 0.38426 Alpha virt. eigenvalues -- 0.38791 0.39848 0.40208 0.41013 0.43190 Alpha virt. eigenvalues -- 0.45738 0.49022 0.58976 0.60185 0.61339 Alpha virt. eigenvalues -- 0.62508 0.63376 0.64977 0.70294 0.72036 Alpha virt. eigenvalues -- 0.76195 0.78713 0.86566 0.89950 0.94722 Alpha virt. eigenvalues -- 0.95658 1.01921 1.05171 1.05456 1.16953 Alpha virt. eigenvalues -- 1.17296 1.19583 1.19601 1.22996 1.27583 Alpha virt. eigenvalues -- 1.49590 1.52278 1.55066 1.68154 1.68316 Alpha virt. eigenvalues -- 1.74158 1.75678 1.75952 1.76361 1.77320 Alpha virt. eigenvalues -- 1.81412 1.87032 1.90148 2.07057 2.07522 Alpha virt. eigenvalues -- 2.13564 2.15922 2.16091 2.19789 2.19917 Alpha virt. eigenvalues -- 2.20870 2.22778 2.22996 2.26401 2.26562 Alpha virt. eigenvalues -- 2.28053 2.36394 2.39513 2.39688 2.44572 Alpha virt. eigenvalues -- 2.57383 2.60495 2.61374 2.83630 2.84838 Alpha virt. eigenvalues -- 2.90162 3.02279 3.03933 3.04761 3.16893 Alpha virt. eigenvalues -- 3.28402 3.32047 3.75056 3.86572 3.94554 Alpha virt. eigenvalues -- 3.97905 4.13327 4.21977 4.57047 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.712568 0.544642 -0.033808 -0.035298 -0.052964 -0.027058 2 C 0.544642 4.780266 0.513040 -0.019777 -0.035296 0.003701 3 C -0.033808 0.513040 4.758257 0.513115 -0.033811 -0.000050 4 C -0.035298 -0.019777 0.513115 4.780270 0.544560 0.003701 5 C -0.052964 -0.035296 -0.033811 0.544560 4.712560 -0.027061 6 H -0.027058 0.003701 -0.000050 0.003701 -0.027061 0.356610 7 H 0.382301 -0.025486 0.003309 0.000154 0.002977 -0.004441 8 H -0.034520 0.385104 -0.027133 0.003931 0.000274 -0.000100 9 H 0.004468 -0.034014 0.381188 -0.034012 0.004468 0.000013 10 H 0.000274 0.003931 -0.027131 0.385104 -0.034521 -0.000100 11 H 0.002976 0.000154 0.003310 -0.025492 0.382300 -0.004441 12 N 0.356881 -0.012820 -0.042432 -0.012817 0.356937 0.354997 7 8 9 10 11 12 1 C 0.382301 -0.034520 0.004468 0.000274 0.002976 0.356881 2 C -0.025486 0.385104 -0.034014 0.003931 0.000154 -0.012820 3 C 0.003309 -0.027133 0.381188 -0.027131 0.003310 -0.042432 4 C 0.000154 0.003931 -0.034012 0.385104 -0.025492 -0.012817 5 C 0.002977 0.000274 0.004468 -0.034521 0.382300 0.356937 6 H -0.004441 -0.000100 0.000013 -0.000100 -0.004441 0.354997 7 H 0.473356 -0.003227 -0.000109 0.000009 -0.000127 -0.040108 8 H -0.003227 0.487922 -0.004536 -0.000111 0.000009 0.003386 9 H -0.000109 -0.004536 0.496633 -0.004534 -0.000109 -0.000010 10 H 0.000009 -0.000111 -0.004534 0.487923 -0.003228 0.003386 11 H -0.000127 0.000009 -0.000109 -0.003228 0.473352 -0.040104 12 N -0.040108 0.003386 -0.000010 0.003386 -0.040104 6.552651 Mulliken atomic charges: 1 1 C 0.179536 2 C -0.103447 3 C -0.007852 4 C -0.103441 5 C 0.179577 6 H 0.344230 7 H 0.211392 8 H 0.189000 9 H 0.190554 10 H 0.188998 11 H 0.211400 12 N -0.479946 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.390928 2 C 0.085553 3 C 0.182701 4 C 0.085557 5 C 0.390977 12 N -0.135716 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 434.6542 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8566 Y= -0.0008 Z= 0.0000 Tot= 1.8566 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.6875 YY= -20.4656 ZZ= -35.4364 XY= 0.0016 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.5090 YY= 3.7309 ZZ= -11.2399 XY= 0.0016 XZ= 0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.3851 YYY= -0.0050 ZZZ= 0.0000 XYY= -2.8253 XXY= -0.0011 XXZ= 0.0000 XZZ= -1.7137 YZZ= -0.0009 YYZ= 0.0002 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -173.3919 YYYY= -204.2422 ZZZZ= -34.0623 XXXY= 0.0096 XXXZ= -0.0002 YYYX= 0.0045 YYYZ= 0.0004 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -65.2855 XXZZ= -51.7429 YYZZ= -53.8587 XXYZ= 0.0001 YYXZ= 0.0003 ZZXY= 0.0014 N-N= 2.155241375134D+02 E-N=-9.975545819804D+02 KE= 2.461449529159D+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 0.001332841 -0.005716024 -0.000002566 2 6 0.000451697 -0.003492970 0.000000307 3 6 0.004051940 0.000054589 0.000000333 4 6 0.000532881 0.003442176 -0.000001328 5 6 0.001263981 0.005661065 0.000002557 6 1 -0.005515492 -0.000002809 0.000000319 7 1 0.002411157 0.000435613 0.000000459 8 1 -0.000514163 0.001610776 0.000001061 9 1 -0.001677236 -0.000005765 -0.000000767 10 1 -0.000523175 -0.001604808 0.000000684 11 1 0.002419763 -0.000430536 -0.000001080 12 7 -0.004234194 0.000048693 0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.005716024 RMS 0.002223424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007503905 RMS 0.001910149 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 0.35894 0.35894 0.42610 0.43187 Eigenvalues --- 0.43829 0.46434 0.48295 0.50868 0.52458 RFO step: Lambda=-4.95048662D-04 EMin= 2.08480988D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00849247 RMS(Int)= 0.00004843 Iteration 2 RMS(Cart)= 0.00006111 RMS(Int)= 0.00000527 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000527 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61617 -0.00115 0.00000 -0.00239 -0.00239 2.61378 R2 2.04248 0.00171 0.00000 0.00475 0.00475 2.04722 R3 2.57041 -0.00750 0.00000 -0.01486 -0.01485 2.55556 R4 2.64629 -0.00171 0.00000 -0.00297 -0.00297 2.64331 R5 2.04318 0.00166 0.00000 0.00462 0.00462 2.04780 R6 2.64607 -0.00165 0.00000 -0.00284 -0.00285 2.64323 R7 2.04611 0.00168 0.00000 0.00470 0.00470 2.05081 R8 2.61634 -0.00119 0.00000 -0.00247 -0.00247 2.61387 R9 2.04318 0.00166 0.00000 0.00462 0.00462 2.04780 R10 2.04248 0.00170 0.00000 0.00474 0.00474 2.04723 R11 2.57021 -0.00746 0.00000 -0.01476 -0.01475 2.55546 R12 1.93360 -0.00552 0.00000 -0.01257 -0.01257 1.92103 A1 2.14808 0.00205 0.00000 0.01315 0.01315 2.16123 A2 2.08600 -0.00050 0.00000 -0.00393 -0.00392 2.08209 A3 2.04910 -0.00155 0.00000 -0.00923 -0.00923 2.03987 A4 2.08199 -0.00089 0.00000 -0.00244 -0.00245 2.07954 A5 2.08417 0.00012 0.00000 -0.00082 -0.00081 2.08336 A6 2.11703 0.00077 0.00000 0.00325 0.00326 2.12028 A7 2.09170 -0.00041 0.00000 0.00144 0.00142 2.09312 A8 2.09566 0.00021 0.00000 -0.00068 -0.00067 2.09499 A9 2.09583 0.00020 0.00000 -0.00076 -0.00075 2.09507 A10 2.08197 -0.00089 0.00000 -0.00243 -0.00244 2.07953 A11 2.11717 0.00076 0.00000 0.00319 0.00319 2.12036 A12 2.08405 0.00013 0.00000 -0.00076 -0.00075 2.08330 A13 2.14792 0.00206 0.00000 0.01324 0.01323 2.16115 A14 2.08604 -0.00050 0.00000 -0.00394 -0.00394 2.08211 A15 2.04922 -0.00156 0.00000 -0.00929 -0.00930 2.03992 A16 2.13867 0.00320 0.00000 0.01130 0.01131 2.14998 A17 2.07221 -0.00160 0.00000 -0.00562 -0.00563 2.06658 A18 2.07231 -0.00160 0.00000 -0.00568 -0.00568 2.06662 D1 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D3 0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D4 -3.14156 0.00000 0.00000 -0.00003 -0.00003 3.14159 D5 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 D6 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14159 D7 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14159 D8 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D9 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D10 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159 D11 3.14157 0.00000 0.00000 0.00003 0.00003 3.14159 D12 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14158 D16 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00001 D17 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D18 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D19 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D22 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D23 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14159 D24 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 Item Value Threshold Converged? Maximum Force 0.007504 0.000015 NO RMS Force 0.001910 0.000010 NO Maximum Displacement 0.034434 0.000060 NO RMS Displacement 0.008510 0.000040 NO Predicted change in Energy=-2.479649D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.665458 1.189258 -0.000008 2 6 0 -0.717524 1.211170 -0.000003 3 6 0 -1.418116 0.000484 -0.000001 4 6 0 -0.718402 -1.210656 -0.000001 5 6 0 0.664637 -1.189701 0.000003 6 1 0 2.324964 -0.000815 0.000001 7 1 0 1.282763 2.079522 -0.000008 8 1 0 -1.233928 2.163862 -0.000004 9 1 0 -2.503356 0.000909 0.000004 10 1 0 -1.235409 -2.163022 -0.000003 11 1 0 1.281256 -2.080443 0.000007 12 7 0 1.308398 -0.000476 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383155 0.000000 3 C 2.398847 1.398782 0.000000 4 C 2.770317 2.421826 1.398735 0.000000 5 C 2.378960 2.770298 2.398834 1.383198 0.000000 6 H 2.042115 3.275002 3.743080 3.275026 2.042091 7 H 1.083344 2.180638 3.408393 3.850965 3.327146 8 H 2.134835 1.083649 2.171205 3.413670 3.853691 9 H 3.384310 2.157296 1.085240 2.157302 3.384337 10 H 3.853709 3.413704 2.171206 1.083649 2.134837 11 H 3.327184 3.850953 3.408352 2.180633 1.083346 12 N 1.352346 2.360603 2.726514 2.360605 1.352289 6 7 8 9 10 6 H 0.000000 7 H 2.326797 0.000000 8 H 4.165518 2.518103 0.000000 9 H 4.828321 4.319181 2.507950 0.000000 10 H 4.165501 4.933595 4.326884 2.508044 0.000000 11 H 2.326839 4.159965 4.933586 4.319180 2.518019 12 N 1.016566 2.080156 3.338829 3.811755 3.338796 11 12 11 H 0.000000 12 N 2.080144 0.000000 Stoichiometry C5H6N(1+) Framework group C1[X(C5H6N)] Deg. of freedom 30 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 -0.666720 1.189445 0.000006 2 6 0 0.716267 1.210969 0.000001 3 6 0 1.416521 0.000087 -0.000001 4 6 0 0.716468 -1.210857 0.000000 5 6 0 -0.666566 -1.189515 -0.000004 6 1 0 -2.326560 -0.000164 -0.000002 7 1 0 -1.283776 2.079881 0.000007 8 1 0 1.232938 2.163517 0.000002 9 1 0 2.501761 0.000209 -0.000006 10 1 0 1.233208 -2.163367 0.000001 11 1 0 -1.283434 -2.080084 -0.000009 12 7 0 -1.309993 -0.000109 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7888114 5.6631539 2.8626466 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 216.0169092823 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. 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. Keep R1 ints in memory in canonical form, NReq=27634382. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -248.668057637 A.U. after 10 cycles Convg = 0.4609D-08 -V/T = 2.0100 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 0.000660235 0.000348470 0.000001013 2 6 -0.000798689 0.000258335 -0.000000525 3 6 0.000460877 0.000021501 0.000000263 4 6 -0.000762946 -0.000276955 0.000000100 5 6 0.000621293 -0.000380815 -0.000000248 6 1 0.000250017 -0.000001916 -0.000000002 7 1 0.000089851 -0.000138810 -0.000000226 8 1 -0.000032400 -0.000084424 0.000000013 9 1 0.000029991 -0.000003377 -0.000000209 10 1 -0.000037085 0.000087157 0.000000166 11 1 0.000093999 0.000142346 -0.000000026 12 7 -0.000575145 0.000028488 -0.000000320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000798689 RMS 0.000295018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000580318 RMS 0.000166934 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=-2.48D-04 R= 1.02D+00 SS= 1.41D+00 RLast= 3.89D-02 DXNew= 5.0454D-01 1.1674D-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. Eigenvalues --- 0.02085 0.02122 0.02174 0.02192 0.02219 Eigenvalues --- 0.02234 0.02240 0.02261 0.02267 0.15479 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16045 Eigenvalues --- 0.21129 0.22000 0.22064 0.35675 0.35849 Eigenvalues --- 0.35868 0.35894 0.36048 0.42582 0.43184 Eigenvalues --- 0.44241 0.46432 0.48160 0.52461 0.53235 RFO step: Lambda=-5.24155262D-06 EMin= 2.08480979D-02 Quartic linear search produced a step of 0.01231. Iteration 1 RMS(Cart)= 0.00089954 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 2.61378 0.00058 -0.00003 0.00122 0.00119 2.61498 R2 2.04722 -0.00006 0.00006 -0.00019 -0.00013 2.04710 R3 2.55556 0.00009 -0.00018 0.00022 0.00003 2.55560 R4 2.64331 0.00004 -0.00004 0.00007 0.00004 2.64335 R5 2.04780 -0.00006 0.00006 -0.00018 -0.00012 2.04768 R6 2.64323 0.00006 -0.00004 0.00012 0.00008 2.64331 R7 2.05081 -0.00003 0.00006 -0.00009 -0.00004 2.05077 R8 2.61387 0.00056 -0.00003 0.00118 0.00115 2.61501 R9 2.04780 -0.00006 0.00006 -0.00018 -0.00012 2.04768 R10 2.04723 -0.00006 0.00006 -0.00019 -0.00013 2.04710 R11 2.55546 0.00012 -0.00018 0.00027 0.00009 2.55555 R12 1.92103 0.00025 -0.00015 0.00060 0.00045 1.92148 A1 2.16123 0.00024 0.00016 0.00135 0.00152 2.16275 A2 2.08209 -0.00018 -0.00005 -0.00078 -0.00082 2.08126 A3 2.03987 -0.00007 -0.00011 -0.00058 -0.00069 2.03917 A4 2.07954 -0.00020 -0.00003 -0.00092 -0.00095 2.07860 A5 2.08336 0.00017 -0.00001 0.00091 0.00090 2.08425 A6 2.12028 0.00003 0.00004 0.00001 0.00005 2.12034 A7 2.09312 0.00040 0.00002 0.00179 0.00181 2.09492 A8 2.09499 -0.00020 -0.00001 -0.00087 -0.00088 2.09411 A9 2.09507 -0.00020 -0.00001 -0.00092 -0.00093 2.09415 A10 2.07953 -0.00020 -0.00003 -0.00092 -0.00095 2.07859 A11 2.12036 0.00002 0.00004 -0.00003 0.00001 2.12037 A12 2.08330 0.00017 -0.00001 0.00094 0.00093 2.08423 A13 2.16115 0.00025 0.00016 0.00139 0.00156 2.16271 A14 2.08211 -0.00018 -0.00005 -0.00078 -0.00083 2.08127 A15 2.03992 -0.00007 -0.00011 -0.00061 -0.00072 2.03920 A16 2.14998 0.00034 0.00014 0.00161 0.00174 2.15173 A17 2.06658 -0.00017 -0.00007 -0.00079 -0.00086 2.06572 A18 2.06662 -0.00017 -0.00007 -0.00081 -0.00088 2.06574 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D3 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D4 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D5 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D6 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14159 D16 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -0.00001 0.00000 0.00000 0.00001 0.00001 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 0.000580 0.000015 NO RMS Force 0.000167 0.000010 NO Maximum Displacement 0.002948 0.000060 NO RMS Displacement 0.000899 0.000040 NO Predicted change in Energy=-2.662720D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.665648 1.189841 -0.000002 2 6 0 -0.717963 1.211827 -0.000004 3 6 0 -1.417471 0.000492 0.000000 4 6 0 -0.718831 -1.211319 0.000002 5 6 0 0.664815 -1.190298 0.000001 6 1 0 2.324362 -0.000818 -0.000001 7 1 0 1.284304 2.079083 -0.000005 8 1 0 -1.235150 2.164023 -0.000007 9 1 0 -2.502692 0.000894 0.000000 10 1 0 -1.236657 -2.163168 0.000003 11 1 0 1.282816 -2.079998 0.000003 12 7 0 1.307560 -0.000468 -0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383786 0.000000 3 C 2.398737 1.398801 0.000000 4 C 2.771705 2.423146 1.398780 0.000000 5 C 2.380140 2.771693 2.398729 1.383806 0.000000 6 H 2.041814 3.275096 3.741834 3.275109 2.041803 7 H 1.083276 2.182019 3.408832 3.852181 3.327555 8 H 2.135898 1.083587 2.171200 3.414604 3.855041 9 H 3.384077 2.156761 1.085221 2.156762 3.384087 10 H 3.855053 3.414620 2.171202 1.083587 2.135901 11 H 3.327573 3.852172 3.408811 2.182015 1.083277 12 N 1.352364 2.360594 2.725031 2.360597 1.352337 6 7 8 9 10 6 H 0.000000 7 H 2.325448 0.000000 8 H 4.166133 2.520885 0.000000 9 H 4.827055 4.319747 2.507148 0.000000 10 H 4.166127 4.934768 4.327191 2.507191 0.000000 11 H 2.325470 4.159082 4.934761 4.319744 2.520845 12 N 1.016803 2.079682 3.339221 3.810252 3.339208 11 12 11 H 0.000000 12 N 2.079677 0.000000 Stoichiometry C5H6N(1+) Framework group C1[X(C5H6N)] Deg. of freedom 30 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 -0.667022 1.190021 0.000001 2 6 0 0.716595 1.211634 0.000003 3 6 0 1.415776 0.000110 0.000000 4 6 0 0.716808 -1.211513 -0.000003 5 6 0 -0.666832 -1.190118 -0.000002 6 1 0 -2.326058 -0.000189 0.000000 7 1 0 -1.285438 2.079431 0.000004 8 1 0 1.234039 2.163690 0.000006 9 1 0 2.500997 0.000219 -0.000001 10 1 0 1.234377 -2.163501 -0.000004 11 1 0 -1.285073 -2.079651 -0.000004 12 7 0 -1.309255 -0.000115 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7841931 5.6646663 2.8619029 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 215.9900655214 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (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) 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=27634382. SCF Done: E(RB3LYP) = -248.668060765 A.U. after 8 cycles Convg = 0.1945D-08 -V/T = 2.0101 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 0.000036751 0.000095850 -0.000000307 2 6 -0.000104046 0.000039334 0.000000153 3 6 0.000159108 0.000009463 -0.000000058 4 6 -0.000087163 -0.000046852 -0.000000126 5 6 0.000019142 -0.000111535 0.000000196 6 1 0.000061042 -0.000001034 0.000000020 7 1 0.000012028 -0.000039352 0.000000062 8 1 -0.000014948 -0.000046048 0.000000047 9 1 -0.000007041 -0.000001378 -0.000000015 10 1 -0.000017065 0.000047238 0.000000053 11 1 0.000014104 0.000041188 -0.000000070 12 7 -0.000071912 0.000013126 0.000000046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000159108 RMS 0.000049579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000102565 RMS 0.000032252 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= -3.13D-06 DEPred=-2.66D-06 R= 1.17D+00 SS= 1.41D+00 RLast= 4.80D-03 DXNew= 5.0454D-01 1.4404D-02 Trust test= 1.17D+00 RLast= 4.80D-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 0.02261 0.02267 0.13744 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16088 Eigenvalues --- 0.19525 0.22000 0.22028 0.35677 0.35849 Eigenvalues --- 0.35866 0.35894 0.35963 0.42679 0.43191 Eigenvalues --- 0.44098 0.46426 0.49518 0.52428 0.52477 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.24211374D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.21378 -0.21378 Iteration 1 RMS(Cart)= 0.00025354 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 2.61498 0.00004 0.00025 -0.00014 0.00012 2.61509 R2 2.04710 -0.00003 -0.00003 -0.00005 -0.00008 2.04702 R3 2.55560 0.00005 0.00001 0.00008 0.00008 2.55568 R4 2.64335 -0.00005 0.00001 -0.00015 -0.00014 2.64321 R5 2.04768 -0.00003 -0.00003 -0.00008 -0.00010 2.04758 R6 2.64331 -0.00004 0.00002 -0.00013 -0.00012 2.64320 R7 2.05077 0.00001 -0.00001 0.00004 0.00003 2.05081 R8 2.61501 0.00003 0.00025 -0.00015 0.00009 2.61511 R9 2.04768 -0.00003 -0.00003 -0.00008 -0.00010 2.04758 R10 2.04710 -0.00003 -0.00003 -0.00005 -0.00008 2.04702 R11 2.55555 0.00006 0.00002 0.00010 0.00012 2.55566 R12 1.92148 0.00006 0.00010 0.00005 0.00015 1.92163 A1 2.16275 0.00005 0.00032 0.00007 0.00040 2.16315 A2 2.08126 -0.00004 -0.00018 -0.00002 -0.00020 2.08106 A3 2.03917 -0.00001 -0.00015 -0.00005 -0.00020 2.03898 A4 2.07860 -0.00004 -0.00020 -0.00005 -0.00025 2.07835 A5 2.08425 0.00005 0.00019 0.00021 0.00040 2.08465 A6 2.12034 -0.00002 0.00001 -0.00016 -0.00015 2.12018 A7 2.09492 0.00010 0.00039 0.00015 0.00054 2.09546 A8 2.09411 -0.00005 -0.00019 -0.00007 -0.00026 2.09385 A9 2.09415 -0.00005 -0.00020 -0.00008 -0.00028 2.09387 A10 2.07859 -0.00003 -0.00020 -0.00004 -0.00024 2.07834 A11 2.12037 -0.00002 0.00000 -0.00018 -0.00017 2.12020 A12 2.08423 0.00006 0.00020 0.00022 0.00042 2.08465 A13 2.16271 0.00006 0.00033 0.00009 0.00042 2.16313 A14 2.08127 -0.00004 -0.00018 -0.00003 -0.00021 2.08107 A15 2.03920 -0.00002 -0.00015 -0.00006 -0.00021 2.03899 A16 2.15173 0.00004 0.00037 -0.00001 0.00036 2.15209 A17 2.06572 -0.00002 -0.00018 0.00001 -0.00017 2.06554 A18 2.06574 -0.00002 -0.00019 0.00000 -0.00019 2.06555 D1 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 D4 -3.14159 0.00000 0.00000 -0.00001 0.00000 3.14159 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.000103 0.000015 NO RMS Force 0.000032 0.000010 NO Maximum Displacement 0.000835 0.000060 NO RMS Displacement 0.000254 0.000040 NO Predicted change in Energy=-1.451383D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.665655 1.189998 -0.000004 2 6 0 -0.718018 1.211955 -0.000003 3 6 0 -1.417161 0.000497 -0.000001 4 6 0 -0.718877 -1.211450 0.000001 5 6 0 0.664818 -1.190465 0.000002 6 1 0 2.324256 -0.000821 -0.000001 7 1 0 1.284621 2.078975 -0.000006 8 1 0 -1.235579 2.163886 -0.000004 9 1 0 -2.502400 0.000886 -0.000001 10 1 0 -1.237099 -2.163021 0.000003 11 1 0 1.283146 -2.079886 0.000004 12 7 0 1.307376 -0.000465 -0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383847 0.000000 3 C 2.398549 1.398726 0.000000 4 C 2.771981 2.423405 1.398719 0.000000 5 C 2.380463 2.771977 2.398546 1.383854 0.000000 6 H 2.041814 3.275097 3.741417 3.275101 2.041810 7 H 1.083236 2.182266 3.408768 3.852389 3.327671 8 H 2.136153 1.083532 2.170996 3.414655 3.855279 9 H 3.383868 2.156550 1.085239 2.156551 3.383872 10 H 3.855283 3.414661 2.170997 1.083532 2.136153 11 H 3.327678 3.852386 3.408761 2.182265 1.083236 12 N 1.352408 2.360547 2.724537 2.360548 1.352399 6 7 8 9 10 6 H 0.000000 7 H 2.325165 0.000000 8 H 4.166339 2.521630 0.000000 9 H 4.826657 4.319720 2.506672 0.000000 10 H 4.166336 4.934937 4.326907 2.506687 0.000000 11 H 2.325172 4.158862 4.934935 4.319719 2.521616 12 N 1.016880 2.079564 3.339316 3.809776 3.339311 11 12 11 H 0.000000 12 N 2.079563 0.000000 Stoichiometry C5H6N(1+) Framework group C1[X(C5H6N)] Deg. of freedom 30 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 -0.666956 1.190220 0.000003 2 6 0 0.716724 1.211718 0.000002 3 6 0 1.415465 0.000027 0.000000 4 6 0 0.716779 -1.211687 -0.000002 5 6 0 -0.666909 -1.190243 -0.000003 6 1 0 -2.325952 -0.000048 0.000000 7 1 0 -1.285627 2.079403 0.000005 8 1 0 1.234601 2.163477 0.000003 9 1 0 2.500704 0.000057 0.000000 10 1 0 1.234685 -2.163430 -0.000004 11 1 0 -1.285532 -2.079459 -0.000005 12 7 0 -1.309072 -0.000030 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7832264 5.6655245 2.8618852 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 215.9890919489 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (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) 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=27634382. SCF Done: E(RB3LYP) = -248.668060915 A.U. after 6 cycles Convg = 0.7187D-08 -V/T = 2.0101 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 -0.000019199 0.000003426 0.000000186 2 6 0.000019247 0.000009055 -0.000000104 3 6 -0.000010152 0.000003017 0.000000060 4 6 0.000024894 -0.000011411 0.000000052 5 6 -0.000025373 -0.000009077 -0.000000092 6 1 -0.000004463 -0.000000317 -0.000000012 7 1 0.000004024 -0.000000697 -0.000000035 8 1 -0.000006415 -0.000002593 -0.000000021 9 1 -0.000001979 -0.000000471 -0.000000012 10 1 -0.000007220 0.000002951 -0.000000012 11 1 0.000004736 0.000001351 0.000000025 12 7 0.000021899 0.000004766 -0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025373 RMS 0.000009275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000012958 RMS 0.000004039 Search for a local minimum. Step number 4 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 4 DE= -1.50D-07 DEPred=-1.45D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 1.33D-03 DXMaxT set to 3.00D-01 ITU= 0 1 1 0 Eigenvalues --- 0.02085 0.02122 0.02174 0.02192 0.02219 Eigenvalues --- 0.02234 0.02240 0.02261 0.02267 0.12640 Eigenvalues --- 0.15974 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.20377 0.21991 0.22000 0.35677 0.35849 Eigenvalues --- 0.35860 0.35894 0.36010 0.43005 0.43195 Eigenvalues --- 0.44192 0.46418 0.49726 0.52352 0.52786 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.08542 -0.10130 0.01587 Iteration 1 RMS(Cart)= 0.00002186 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.61509 -0.00001 -0.00001 0.00000 -0.00001 2.61508 R2 2.04702 0.00000 0.00000 0.00001 0.00000 2.04702 R3 2.55568 0.00001 0.00001 0.00001 0.00002 2.55570 R4 2.64321 0.00001 -0.00001 0.00003 0.00001 2.64322 R5 2.04758 0.00000 -0.00001 0.00001 0.00000 2.04758 R6 2.64320 0.00001 -0.00001 0.00003 0.00002 2.64322 R7 2.05081 0.00000 0.00000 0.00000 0.00001 2.05081 R8 2.61511 -0.00001 -0.00001 -0.00001 -0.00002 2.61508 R9 2.04758 0.00000 -0.00001 0.00001 0.00000 2.04758 R10 2.04702 0.00000 0.00000 0.00001 0.00000 2.04702 R11 2.55566 0.00001 0.00001 0.00002 0.00003 2.55569 R12 1.92163 0.00000 0.00001 -0.00001 -0.00001 1.92162 A1 2.16315 0.00000 0.00001 0.00002 0.00003 2.16317 A2 2.08106 0.00000 0.00000 0.00001 0.00001 2.08107 A3 2.03898 0.00000 -0.00001 -0.00003 -0.00003 2.03894 A4 2.07835 0.00000 -0.00001 0.00000 -0.00001 2.07834 A5 2.08465 0.00001 0.00002 0.00003 0.00005 2.08471 A6 2.12018 -0.00001 -0.00001 -0.00003 -0.00005 2.12014 A7 2.09546 0.00000 0.00002 -0.00001 0.00001 2.09547 A8 2.09385 0.00000 -0.00001 0.00001 0.00000 2.09385 A9 2.09387 0.00000 -0.00001 0.00000 -0.00001 2.09386 A10 2.07834 0.00000 -0.00001 0.00000 0.00000 2.07834 A11 2.12020 -0.00001 -0.00001 -0.00004 -0.00005 2.12014 A12 2.08465 0.00001 0.00002 0.00004 0.00006 2.08470 A13 2.16313 0.00000 0.00001 0.00002 0.00004 2.16317 A14 2.08107 0.00000 0.00000 0.00001 0.00000 2.08107 A15 2.03899 -0.00001 -0.00001 -0.00003 -0.00004 2.03895 A16 2.15209 0.00000 0.00000 -0.00001 -0.00001 2.15208 A17 2.06554 0.00000 0.00000 0.00001 0.00001 2.06555 A18 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.000013 0.000015 YES RMS Force 0.000004 0.000010 YES Maximum Displacement 0.000090 0.000060 NO RMS Displacement 0.000022 0.000040 YES Predicted change in Energy=-1.636231D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.665654 1.190005 -0.000003 2 6 0 -0.718011 1.211966 -0.000004 3 6 0 -1.417153 0.000498 -0.000001 4 6 0 -0.718869 -1.211460 0.000002 5 6 0 0.664815 -1.190475 0.000001 6 1 0 2.324259 -0.000821 -0.000001 7 1 0 1.284648 2.078966 -0.000005 8 1 0 -1.235622 2.163870 -0.000006 9 1 0 -2.502396 0.000884 -0.000001 10 1 0 -1.237146 -2.163002 0.000004 11 1 0 1.283177 -2.079876 0.000003 12 7 0 1.307384 -0.000464 -0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383840 0.000000 3 C 2.398544 1.398733 0.000000 4 C 2.771992 2.423426 1.398730 0.000000 5 C 2.380480 2.771990 2.398543 1.383843 0.000000 6 H 2.041822 3.275097 3.741412 3.275099 2.041820 7 H 1.083238 2.182277 3.408777 3.852400 3.327677 8 H 2.136180 1.083533 2.170975 3.414658 3.855294 9 H 3.383866 2.156559 1.085243 2.156559 3.383867 10 H 3.855296 3.414661 2.170975 1.083533 2.136180 11 H 3.327680 3.852398 3.408774 2.182277 1.083238 12 N 1.352417 2.360553 2.724537 2.360553 1.352413 6 7 8 9 10 6 H 0.000000 7 H 2.325146 0.000000 8 H 4.166370 2.521700 0.000000 9 H 4.826655 4.319737 2.506637 0.000000 10 H 4.166369 4.934950 4.326872 2.506643 0.000000 11 H 2.325149 4.158842 4.934949 4.319736 2.521694 12 N 1.016875 2.079554 3.339344 3.809779 3.339342 11 12 11 H 0.000000 12 N 2.079553 0.000000 Stoichiometry C5H6N(1+) Framework group C1[X(C5H6N)] Deg. of freedom 30 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 -0.666942 1.190233 0.000002 2 6 0 0.716731 1.211722 0.000003 3 6 0 1.415461 0.000017 0.000000 4 6 0 0.716764 -1.211704 -0.000003 5 6 0 -0.666913 -1.190248 -0.000002 6 1 0 -2.325951 -0.000029 0.000000 7 1 0 -1.285633 2.079404 0.000004 8 1 0 1.234665 2.163451 0.000005 9 1 0 2.500703 0.000033 0.000000 10 1 0 1.234718 -2.163422 -0.000005 11 1 0 -1.285577 -2.079438 -0.000004 12 7 0 -1.309076 -0.000018 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7831695 5.6655207 2.8618703 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 215.9885359229 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (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) 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=27634382. SCF Done: E(RB3LYP) = -248.668060917 A.U. after 4 cycles Convg = 0.8645D-08 -V/T = 2.0101 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 -0.000004420 -0.000000661 -0.000000090 2 6 0.000005711 0.000000587 0.000000053 3 6 -0.000003484 0.000001212 -0.000000037 4 6 0.000008204 -0.000001569 -0.000000021 5 6 -0.000007034 -0.000001649 0.000000040 6 1 -0.000000939 -0.000000135 0.000000005 7 1 0.000000445 0.000000174 0.000000018 8 1 -0.000001082 -0.000000424 0.000000008 9 1 0.000000552 -0.000000174 0.000000010 10 1 -0.000001372 0.000000640 0.000000005 11 1 0.000000722 0.000000178 -0.000000010 12 7 0.000002695 0.000001820 0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008204 RMS 0.000002385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000005005 RMS 0.000001016 Search for a local minimum. Step number 5 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 4 5 DE= -2.03D-09 DEPred=-1.64D-09 R= 1.24D+00 Trust test= 1.24D+00 RLast= 1.38D-04 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.02085 0.02122 0.02174 0.02192 0.02219 Eigenvalues --- 0.02234 0.02240 0.02261 0.02267 0.11593 Eigenvalues --- 0.15574 0.16000 0.16000 0.16000 0.16014 Eigenvalues --- 0.19631 0.21993 0.22122 0.35758 0.35850 Eigenvalues --- 0.35863 0.35893 0.36043 0.42018 0.43189 Eigenvalues --- 0.44113 0.45139 0.46630 0.52321 0.54216 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.20910 -0.20114 -0.01224 0.00428 Iteration 1 RMS(Cart)= 0.00000395 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.61508 0.00000 -0.00001 0.00000 -0.00001 2.61507 R2 2.04702 0.00000 0.00000 0.00000 0.00000 2.04702 R3 2.55570 0.00000 0.00000 0.00000 0.00000 2.55570 R4 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R5 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R6 2.64322 0.00000 0.00000 0.00000 0.00001 2.64322 R7 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R8 2.61508 -0.00001 -0.00001 0.00000 -0.00001 2.61507 R9 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R10 2.04702 0.00000 0.00000 0.00000 0.00000 2.04702 R11 2.55569 0.00000 0.00001 0.00000 0.00001 2.55570 R12 1.92162 0.00000 0.00000 0.00000 0.00000 1.92161 A1 2.16317 0.00000 0.00000 0.00000 0.00000 2.16318 A2 2.08107 0.00000 0.00000 0.00000 0.00000 2.08107 A3 2.03894 0.00000 -0.00001 0.00000 0.00000 2.03894 A4 2.07834 0.00000 0.00000 0.00000 0.00000 2.07834 A5 2.08471 0.00000 0.00001 0.00000 0.00001 2.08472 A6 2.12014 0.00000 -0.00001 0.00000 -0.00001 2.12013 A7 2.09547 0.00000 0.00000 0.00000 0.00000 2.09547 A8 2.09385 0.00000 0.00000 0.00000 0.00000 2.09386 A9 2.09386 0.00000 0.00000 0.00000 0.00000 2.09386 A10 2.07834 0.00000 0.00000 0.00000 0.00000 2.07834 A11 2.12014 0.00000 -0.00001 0.00000 -0.00001 2.12013 A12 2.08470 0.00000 0.00001 0.00000 0.00001 2.08472 A13 2.16317 0.00000 0.00000 0.00000 0.00001 2.16317 A14 2.08107 0.00000 0.00000 0.00000 0.00000 2.08107 A15 2.03895 0.00000 -0.00001 0.00000 -0.00001 2.03894 A16 2.15208 0.00000 -0.00001 0.00000 0.00000 2.15208 A17 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 A18 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.000005 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000015 0.000060 YES RMS Displacement 0.000004 0.000040 YES Predicted change in Energy=-1.013899D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3838 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0832 -DE/DX = 0.0 ! ! R3 R(1,12) 1.3524 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3987 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0835 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3987 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0852 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3838 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0835 -DE/DX = 0.0 ! ! R10 R(5,11) 1.0832 -DE/DX = 0.0 ! ! R11 R(5,12) 1.3524 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0169 -DE/DX = 0.0 ! ! A1 A(2,1,7) 123.9407 -DE/DX = 0.0 ! ! A2 A(2,1,12) 119.2364 -DE/DX = 0.0 ! ! A3 A(7,1,12) 116.8229 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.0801 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.445 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.4749 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.0617 -DE/DX = 0.0 ! ! A8 A(2,3,9) 119.969 -DE/DX = 0.0 ! ! A9 A(4,3,9) 119.9693 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.08 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.4752 -DE/DX = 0.0 ! ! A12 A(5,4,10) 119.4448 -DE/DX = 0.0 ! ! A13 A(4,5,11) 123.9403 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.2365 -DE/DX = 0.0 ! ! A15 A(11,5,12) 116.8231 -DE/DX = 0.0 ! ! A16 A(1,12,5) 123.3052 -DE/DX = 0.0 ! ! A17 A(1,12,6) 118.3473 -DE/DX = 0.0 ! ! A18 A(5,12,6) 118.3475 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(7,1,2,8) 0.0 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) 0.0 -DE/DX = 0.0 ! ! D4 D(12,1,2,8) 180.0 -DE/DX = 0.0 ! ! D5 D(2,1,12,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,12,6) -180.0 -DE/DX = 0.0 ! ! D7 D(7,1,12,5) 180.0 -DE/DX = 0.0 ! ! D8 D(7,1,12,6) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) -180.0 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -180.0 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 180.0 -DE/DX = 0.0 ! ! D15 D(9,3,4,5) -180.0 -DE/DX = 0.0 ! ! D16 D(9,3,4,10) 0.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,11) 180.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,12) 0.0 -DE/DX = 0.0 ! ! D19 D(10,4,5,11) 0.0 -DE/DX = 0.0 ! ! D20 D(10,4,5,12) 180.0 -DE/DX = 0.0 ! ! D21 D(4,5,12,1) 0.0 -DE/DX = 0.0 ! ! D22 D(4,5,12,6) -180.0 -DE/DX = 0.0 ! ! D23 D(11,5,12,1) 180.0 -DE/DX = 0.0 ! ! D24 D(11,5,12,6) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.665654 1.190005 -0.000003 2 6 0 -0.718011 1.211966 -0.000004 3 6 0 -1.417153 0.000498 -0.000001 4 6 0 -0.718869 -1.211460 0.000002 5 6 0 0.664815 -1.190475 0.000001 6 1 0 2.324259 -0.000821 -0.000001 7 1 0 1.284648 2.078966 -0.000005 8 1 0 -1.235622 2.163870 -0.000006 9 1 0 -2.502396 0.000884 -0.000001 10 1 0 -1.237146 -2.163002 0.000004 11 1 0 1.283177 -2.079876 0.000003 12 7 0 1.307384 -0.000464 -0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383840 0.000000 3 C 2.398544 1.398733 0.000000 4 C 2.771992 2.423426 1.398730 0.000000 5 C 2.380480 2.771990 2.398543 1.383843 0.000000 6 H 2.041822 3.275097 3.741412 3.275099 2.041820 7 H 1.083238 2.182277 3.408777 3.852400 3.327677 8 H 2.136180 1.083533 2.170975 3.414658 3.855294 9 H 3.383866 2.156559 1.085243 2.156559 3.383867 10 H 3.855296 3.414661 2.170975 1.083533 2.136180 11 H 3.327680 3.852398 3.408774 2.182277 1.083238 12 N 1.352417 2.360553 2.724537 2.360553 1.352413 6 7 8 9 10 6 H 0.000000 7 H 2.325146 0.000000 8 H 4.166370 2.521700 0.000000 9 H 4.826655 4.319737 2.506637 0.000000 10 H 4.166369 4.934950 4.326872 2.506643 0.000000 11 H 2.325149 4.158842 4.934949 4.319736 2.521694 12 N 1.016875 2.079554 3.339344 3.809779 3.339342 11 12 11 H 0.000000 12 N 2.079553 0.000000 Stoichiometry C5H6N(1+) Framework group C1[X(C5H6N)] Deg. of freedom 30 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 -0.666942 1.190233 0.000002 2 6 0 0.716731 1.211722 0.000003 3 6 0 1.415461 0.000017 0.000000 4 6 0 0.716764 -1.211704 -0.000003 5 6 0 -0.666913 -1.190248 -0.000002 6 1 0 -2.325951 -0.000029 0.000000 7 1 0 -1.285633 2.079404 0.000004 8 1 0 1.234665 2.163451 0.000005 9 1 0 2.500703 0.000033 0.000000 10 1 0 1.234718 -2.163422 -0.000005 11 1 0 -1.285577 -2.079438 -0.000004 12 7 0 -1.309076 -0.000018 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7831695 5.6655207 2.8618703 ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.63690 -10.45807 -10.45806 -10.41807 -10.40822 Alpha occ. eigenvalues -- -10.40821 -1.21400 -1.02631 -0.99321 -0.86406 Alpha occ. eigenvalues -- -0.85982 -0.79009 -0.70595 -0.69953 -0.66589 Alpha occ. eigenvalues -- -0.65085 -0.64062 -0.57739 -0.57433 -0.50847 Alpha occ. eigenvalues -- -0.47886 Alpha virt. eigenvalues -- -0.25841 -0.22034 -0.12817 -0.07316 -0.05980 Alpha virt. eigenvalues -- -0.04343 -0.03531 -0.00499 0.01205 0.06131 Alpha virt. eigenvalues -- 0.08174 0.09930 0.10521 0.22792 0.25360 Alpha virt. eigenvalues -- 0.31051 0.32155 0.34488 0.36223 0.38380 Alpha virt. eigenvalues -- 0.38782 0.39754 0.40257 0.41022 0.43119 Alpha virt. eigenvalues -- 0.45704 0.49004 0.59052 0.60566 0.61128 Alpha virt. eigenvalues -- 0.62264 0.63202 0.64883 0.70354 0.71889 Alpha virt. eigenvalues -- 0.76127 0.78771 0.86484 0.90177 0.94544 Alpha virt. eigenvalues -- 0.96121 1.01904 1.05306 1.05616 1.17129 Alpha virt. eigenvalues -- 1.17285 1.19579 1.19721 1.22933 1.27444 Alpha virt. eigenvalues -- 1.49193 1.52415 1.55290 1.67957 1.68147 Alpha virt. eigenvalues -- 1.74584 1.75802 1.76379 1.76529 1.77670 Alpha virt. eigenvalues -- 1.81692 1.87589 1.91155 2.06877 2.08232 Alpha virt. eigenvalues -- 2.13637 2.15860 2.16470 2.19600 2.20174 Alpha virt. eigenvalues -- 2.20810 2.22523 2.22923 2.26428 2.26479 Alpha virt. eigenvalues -- 2.27923 2.36176 2.39382 2.39822 2.45313 Alpha virt. eigenvalues -- 2.57584 2.60413 2.61734 2.83153 2.85811 Alpha virt. eigenvalues -- 2.90814 3.03117 3.03178 3.04319 3.17194 Alpha virt. eigenvalues -- 3.28334 3.32208 3.75444 3.86415 3.94836 Alpha virt. eigenvalues -- 3.98238 4.13668 4.22311 4.57601 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.712185 0.544371 -0.034422 -0.035865 -0.053537 -0.027770 2 C 0.544371 4.781446 0.514058 -0.018861 -0.035865 0.003909 3 C -0.034422 0.514058 4.757778 0.514061 -0.034422 -0.000051 4 C -0.035865 -0.018861 0.514061 4.781446 0.544368 0.003909 5 C -0.053537 -0.035865 -0.034422 0.544368 4.712185 -0.027770 6 H -0.027770 0.003909 -0.000051 0.003909 -0.027770 0.358365 7 H 0.382042 -0.024918 0.003233 0.000146 0.003086 -0.004808 8 H -0.034452 0.384663 -0.026777 0.003884 0.000292 -0.000105 9 H 0.004486 -0.034069 0.381148 -0.034069 0.004486 0.000013 10 H 0.000292 0.003884 -0.026777 0.384663 -0.034452 -0.000105 11 H 0.003086 0.000146 0.003233 -0.024918 0.382042 -0.004808 12 N 0.360817 -0.013200 -0.042681 -0.013200 0.360819 0.357177 7 8 9 10 11 12 1 C 0.382042 -0.034452 0.004486 0.000292 0.003086 0.360817 2 C -0.024918 0.384663 -0.034069 0.003884 0.000146 -0.013200 3 C 0.003233 -0.026777 0.381148 -0.026777 0.003233 -0.042681 4 C 0.000146 0.003884 -0.034069 0.384663 -0.024918 -0.013200 5 C 0.003086 0.000292 0.004486 -0.034452 0.382042 0.360819 6 H -0.004808 -0.000105 0.000013 -0.000105 -0.004808 0.357177 7 H 0.473724 -0.003077 -0.000107 0.000009 -0.000135 -0.040620 8 H -0.003077 0.487327 -0.004567 -0.000109 0.000009 0.003384 9 H -0.000107 -0.004567 0.496743 -0.004567 -0.000107 -0.000012 10 H 0.000009 -0.000109 -0.004567 0.487327 -0.003077 0.003384 11 H -0.000135 0.000009 -0.000107 -0.003077 0.473724 -0.040620 12 N -0.040620 0.003384 -0.000012 0.003384 -0.040620 6.537348 Mulliken atomic charges: 1 1 C 0.178767 2 C -0.105564 3 C -0.008381 4 C -0.105564 5 C 0.178768 6 H 0.342045 7 H 0.211425 8 H 0.189528 9 H 0.190622 10 H 0.189527 11 H 0.211425 12 N -0.472597 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.390192 2 C 0.083963 3 C 0.182241 4 C 0.083964 5 C 0.390193 12 N -0.130553 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 433.1674 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8723 Y= 0.0000 Z= 0.0000 Tot= 1.8723 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.7606 YY= -20.5270 ZZ= -35.4044 XY= 0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.4701 YY= 3.7037 ZZ= -11.1738 XY= 0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.2120 YYY= -0.0002 ZZZ= 0.0000 XYY= -2.8374 XXY= 0.0000 XXZ= 0.0000 XZZ= -1.7580 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -173.6018 YYYY= -204.4160 ZZZZ= -34.0052 XXXY= 0.0003 XXXZ= 0.0000 YYYX= 0.0002 YYYZ= -0.0001 ZZZX= 0.0000 ZZZY= -0.0003 XXYY= -64.6870 XXZZ= -51.4860 YYZZ= -53.7600 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0001 N-N= 2.159885359229D+02 E-N=-9.985003273470D+02 KE= 2.461911060976D+02 1|1|UNPC-CHWS-265|FOpt|RB3LYP|6-31G(d,p)|C5H6N1(1+)|AM4010|20-Nov-2012 |0||# opt=tight b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultra fine||pyridine opt||1,1|C,0.6656542238,1.1900050241,-0.0000030845|C,-0 .7180114331,1.2119656356,-0.0000035297|C,-1.4171531053,0.0004980882,-0 .0000007919|C,-0.7188687158,-1.211460419,0.0000016691|C,0.6648150283,- 1.1904749451,0.0000012364|H,2.3242588065,-0.0008211469,-0.0000011914|H ,1.2846482057,2.0789657038,-0.0000051185|H,-1.2356216902,2.1638702122, -0.0000057309|H,-2.5023956626,0.0008837842,-0.0000009567|H,-1.23714628 74,-2.1630018379,0.0000035827|H,1.2831770848,-2.0798755859,0.000002944 1|N,1.3073835451,-0.0004635133,-0.00000103||Version=EM64W-G09RevC.01|S tate=1-A|HF=-248.6680609|RMSD=8.645e-009|RMSF=2.385e-006|Dipole=0.7366 321,-0.0002633,-0.0000003|Quadrupole=5.5538231,2.7535989,-8.3074221,-0 .000995,-0.0000007,-0.0000226|PG=C01 [X(C5H6N1)]||@ BLACK HOLES SUCK. Job cpu time: 0 days 0 hours 4 minutes 54.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 20 12:35:41 2012.