Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/66302/Gau-15361.inp -scrdir=/home/scan-user-1/run/66302/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 15362. 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 20-Nov-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2962479.cx1b/rwf ---------------------------------------------------------------------- # opt=tight freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 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; ------------------- pyridinium opt+freq ------------------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C 2.19672 0.83599 0.01094 C 3.59188 0.83599 0.01094 C 4.28942 2.04374 0.01094 C 2.19694 3.25218 0.00927 C 1.49934 2.04397 0.01026 H 1.64696 -0.11632 0.01139 H 4.14139 -0.11652 0.01226 H 5.3891 2.04382 0.01158 H 1.64682 4.20446 0.00831 H 0.39974 2.04415 0.01008 N 3.59177 3.25225 0.00974 H 3.88086 3.75153 -0.80705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3952 estimate D2E/DX2 ! ! R2 R(1,5) 1.3948 estimate D2E/DX2 ! ! R3 R(1,6) 1.0996 estimate D2E/DX2 ! ! R4 R(2,3) 1.3947 estimate D2E/DX2 ! ! R5 R(2,7) 1.0997 estimate D2E/DX2 ! ! R6 R(3,8) 1.0997 estimate D2E/DX2 ! ! R7 R(3,11) 1.3954 estimate D2E/DX2 ! ! R8 R(4,5) 1.3951 estimate D2E/DX2 ! ! R9 R(4,9) 1.0998 estimate D2E/DX2 ! ! R10 R(4,11) 1.3948 estimate D2E/DX2 ! ! R11 R(5,10) 1.0996 estimate D2E/DX2 ! ! R12 R(11,12) 1.0 estimate D2E/DX2 ! ! A1 A(2,1,5) 119.9985 estimate D2E/DX2 ! ! A2 A(2,1,6) 119.9972 estimate D2E/DX2 ! ! A3 A(5,1,6) 120.0043 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0086 estimate D2E/DX2 ! ! A5 A(1,2,7) 119.9808 estimate D2E/DX2 ! ! A6 A(3,2,7) 120.0106 estimate D2E/DX2 ! ! A7 A(2,3,8) 120.0128 estimate D2E/DX2 ! ! A8 A(2,3,11) 119.9942 estimate D2E/DX2 ! ! A9 A(8,3,11) 119.993 estimate D2E/DX2 ! ! A10 A(5,4,9) 119.984 estimate D2E/DX2 ! ! A11 A(5,4,11) 120.0047 estimate D2E/DX2 ! ! A12 A(9,4,11) 120.0113 estimate D2E/DX2 ! ! A13 A(1,5,4) 120.0 estimate D2E/DX2 ! ! A14 A(1,5,10) 120.008 estimate D2E/DX2 ! ! A15 A(4,5,10) 119.992 estimate D2E/DX2 ! ! A16 A(3,11,4) 119.994 estimate D2E/DX2 ! ! A17 A(3,11,12) 106.7719 estimate D2E/DX2 ! ! A18 A(4,11,12) 106.7886 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 0.0323 estimate D2E/DX2 ! ! D2 D(5,1,2,7) 179.9532 estimate D2E/DX2 ! ! D3 D(6,1,2,3) -179.9729 estimate D2E/DX2 ! ! D4 D(6,1,2,7) -0.052 estimate D2E/DX2 ! ! D5 D(2,1,5,4) 0.0149 estimate D2E/DX2 ! ! D6 D(2,1,5,10) 179.9892 estimate D2E/DX2 ! ! D7 D(6,1,5,4) -179.9798 estimate D2E/DX2 ! ! D8 D(6,1,5,10) -0.0056 estimate D2E/DX2 ! ! D9 D(1,2,3,8) 179.9619 estimate D2E/DX2 ! ! D10 D(1,2,3,11) -0.0568 estimate D2E/DX2 ! ! D11 D(7,2,3,8) 0.041 estimate D2E/DX2 ! ! D12 D(7,2,3,11) -179.9777 estimate D2E/DX2 ! ! D13 D(2,3,11,4) 0.0341 estimate D2E/DX2 ! ! D14 D(2,3,11,12) -121.4514 estimate D2E/DX2 ! ! D15 D(8,3,11,4) -179.9846 estimate D2E/DX2 ! ! D16 D(8,3,11,12) 58.5299 estimate D2E/DX2 ! ! D17 D(9,4,5,1) 179.975 estimate D2E/DX2 ! ! D18 D(9,4,5,10) 0.0007 estimate D2E/DX2 ! ! D19 D(11,4,5,1) -0.0376 estimate D2E/DX2 ! ! D20 D(11,4,5,10) 179.9881 estimate D2E/DX2 ! ! D21 D(5,4,11,3) 0.0131 estimate D2E/DX2 ! ! D22 D(5,4,11,12) 121.4904 estimate D2E/DX2 ! ! D23 D(9,4,11,3) -179.9995 estimate D2E/DX2 ! ! D24 D(9,4,11,12) -58.5222 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 2.196721 0.835994 0.010944 2 6 0 3.591881 0.835994 0.010944 3 6 0 4.289419 2.043745 0.010944 4 6 0 2.196940 3.252176 0.009266 5 6 0 1.499339 2.043970 0.010262 6 1 0 1.646962 -0.116323 0.011394 7 1 0 4.141389 -0.116519 0.012259 8 1 0 5.389099 2.043825 0.011578 9 1 0 1.646818 4.204457 0.008313 10 1 0 0.399735 2.044153 0.010082 11 7 0 3.591765 3.252254 0.009745 12 1 0 3.880858 3.751526 -0.807049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395160 0.000000 3 C 2.416205 1.394712 0.000000 4 C 2.416183 2.789946 2.416356 0.000000 5 C 1.394829 2.416183 2.790080 1.395138 0.000000 6 H 1.099610 2.165553 3.412986 3.413102 2.165331 7 H 2.165414 1.099655 2.165330 3.889601 3.412938 8 H 3.413229 2.165375 1.099680 3.413209 3.889760 9 H 3.413055 3.889707 3.413506 1.099761 2.165516 10 H 2.165365 3.413128 3.889684 2.165471 1.099604 11 N 2.790065 2.416260 1.395427 1.394825 2.416236 12 H 3.464933 3.041866 1.937150 1.936828 3.042266 6 7 8 9 10 6 H 0.000000 7 H 2.494427 0.000000 8 H 4.320860 2.494768 0.000000 9 H 4.320781 4.989362 4.321228 0.000000 10 H 2.494641 4.320704 4.989364 2.494420 0.000000 11 N 3.889675 3.413316 2.165806 2.165528 3.412999 12 H 4.540969 3.962438 2.420988 2.420929 3.962454 11 12 11 N 0.000000 12 H 1.000000 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 0.000713 1.415212 0.023825 2 6 0 1.208537 0.717213 0.003085 3 6 0 1.207908 -0.676844 -0.039673 4 6 0 -1.208448 -0.675693 -0.039297 5 6 0 -1.207645 0.718819 0.002479 6 1 0 0.001428 2.514319 0.057087 7 1 0 2.161013 1.266552 0.019146 8 1 0 2.159888 -1.227064 -0.056657 9 1 0 -2.161339 -1.224514 -0.055705 10 1 0 -2.159691 1.268787 0.019000 11 7 0 -0.000953 -1.373578 -0.060513 12 1 0 -0.001026 -1.975277 0.738210 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6459239 5.5524976 2.8192451 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 213.8190578801 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=27634608. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -248.627546145 A.U. after 14 cycles Convg = 0.3100D-08 -V/T = 2.0107 ********************************************************************** 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 -- -14.62166 -10.46698 -10.46690 -10.43006 -10.41490 Alpha occ. eigenvalues -- -10.41489 -1.20016 -1.03008 -0.98567 -0.86321 Alpha occ. eigenvalues -- -0.84971 -0.76958 -0.71162 -0.70645 -0.66845 Alpha occ. eigenvalues -- -0.64672 -0.62044 -0.57701 -0.56427 -0.51206 Alpha occ. eigenvalues -- -0.48187 Alpha virt. eigenvalues -- -0.28921 -0.22693 -0.11145 -0.08878 -0.07889 Alpha virt. eigenvalues -- -0.05409 -0.04802 -0.01250 0.00597 0.03242 Alpha virt. eigenvalues -- 0.06969 0.09138 0.10406 0.23281 0.26184 Alpha virt. eigenvalues -- 0.30383 0.31090 0.32981 0.37117 0.37751 Alpha virt. eigenvalues -- 0.39268 0.39276 0.40082 0.43349 0.43555 Alpha virt. eigenvalues -- 0.45235 0.50570 0.59358 0.60549 0.61563 Alpha virt. eigenvalues -- 0.62170 0.63760 0.64595 0.67461 0.70789 Alpha virt. eigenvalues -- 0.70987 0.77551 0.79036 0.86475 0.89814 Alpha virt. eigenvalues -- 0.95015 0.96434 1.00092 1.09508 1.12841 Alpha virt. eigenvalues -- 1.15707 1.18372 1.18778 1.21208 1.40731 Alpha virt. eigenvalues -- 1.46940 1.53821 1.53948 1.63891 1.66233 Alpha virt. eigenvalues -- 1.68721 1.71995 1.72402 1.75990 1.78677 Alpha virt. eigenvalues -- 1.82380 1.86168 1.90479 1.98829 2.04201 Alpha virt. eigenvalues -- 2.07092 2.13935 2.15684 2.16972 2.17775 Alpha virt. eigenvalues -- 2.22103 2.22803 2.26042 2.26277 2.28434 Alpha virt. eigenvalues -- 2.30253 2.36529 2.37288 2.43007 2.48313 Alpha virt. eigenvalues -- 2.52533 2.57373 2.64912 2.73018 2.79349 Alpha virt. eigenvalues -- 2.85506 3.00217 3.00256 3.08163 3.15210 Alpha virt. eigenvalues -- 3.17235 3.25607 3.62016 3.90157 3.93991 Alpha virt. eigenvalues -- 4.00282 4.08218 4.21717 4.50464 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.758957 0.512863 -0.032653 -0.032643 0.513143 0.377990 2 C 0.512863 4.795410 0.533868 -0.029914 -0.032197 -0.033058 3 C -0.032653 0.533868 4.786420 -0.052133 -0.029936 0.004123 4 C -0.032643 -0.029914 -0.052133 4.786288 0.533510 0.004124 5 C 0.513143 -0.032197 -0.029936 0.533510 4.795563 -0.033063 6 H 0.377990 -0.033058 0.004123 0.004124 -0.033063 0.490748 7 H -0.028796 0.380172 -0.032252 0.000128 0.004157 -0.004647 8 H 0.003174 -0.029864 0.382845 0.002558 0.000155 -0.000104 9 H 0.003174 0.000155 0.002559 0.382826 -0.029882 -0.000104 10 H -0.028788 0.004156 0.000128 -0.032256 0.380186 -0.004645 11 N -0.036677 -0.028195 0.341449 0.341654 -0.028176 -0.000040 12 H 0.000036 0.002743 -0.028317 -0.028330 0.002749 0.000023 7 8 9 10 11 12 1 C -0.028796 0.003174 0.003174 -0.028788 -0.036677 0.000036 2 C 0.380172 -0.029864 0.000155 0.004156 -0.028195 0.002743 3 C -0.032252 0.382845 0.002559 0.000128 0.341449 -0.028317 4 C 0.000128 0.002558 0.382826 -0.032256 0.341654 -0.028330 5 C 0.004157 0.000155 -0.029882 0.380186 -0.028176 0.002749 6 H -0.004647 -0.000104 -0.000104 -0.004645 -0.000040 0.000023 7 H 0.489655 -0.002922 0.000008 -0.000101 0.003270 -0.000149 8 H -0.002922 0.462027 -0.000079 0.000008 -0.034707 -0.002906 9 H 0.000008 -0.000079 0.462046 -0.002921 -0.034714 -0.002915 10 H -0.000101 0.000008 -0.002921 0.489654 0.003270 -0.000149 11 N 0.003270 -0.034707 -0.034714 0.003270 6.581375 0.347998 12 H -0.000149 -0.002906 -0.002915 -0.000149 0.347998 0.359922 Mulliken atomic charges: 1 1 C -0.009778 2 C -0.076138 3 C 0.123897 4 C 0.124189 5 C -0.076208 6 H 0.198653 7 H 0.191477 8 H 0.219816 9 H 0.219848 10 H 0.191457 11 N -0.456506 12 H 0.349294 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.188875 2 C 0.115339 3 C 0.343712 4 C 0.344037 5 C 0.115249 11 N -0.107213 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 439.8121 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0012 Y= -0.6341 Z= 1.0859 Tot= 1.2575 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.8645 YY= -20.3834 ZZ= -34.2725 XY= 0.0008 XZ= -0.0032 YZ= -2.4288 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.9756 YY= 4.4567 ZZ= -9.4323 XY= 0.0008 XZ= -0.0032 YZ= -2.4288 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0119 YYY= 1.0809 ZZZ= 1.6310 XYY= 0.0075 XXY= -3.1827 XXZ= -0.4863 XZZ= -0.0028 YZZ= -3.6398 YYZ= 6.2551 XYZ= 0.0060 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -203.0733 YYYY= -209.8724 ZZZZ= -34.8025 XXXY= 0.0066 XXXZ= -0.0110 YYYX= -0.0072 YYYZ= -12.4933 ZZZX= -0.0035 ZZZY= -3.5582 XXYY= -65.5564 XXZZ= -55.0546 YYZZ= -47.8389 XXYZ= 0.8399 YYXZ= -0.0115 ZZXY= 0.0048 N-N= 2.138190578801D+02 E-N=-9.939833396927D+02 KE= 2.459889715807D+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 -0.004415039 -0.007865404 -0.001015439 2 6 0.015817988 -0.001756295 0.009679169 3 6 -0.012692699 -0.010729840 0.003853880 4 6 -0.003351195 -0.016506792 0.003962128 5 6 -0.009359143 0.013160791 0.009516670 6 1 0.004604687 0.007973524 -0.001904955 7 1 -0.003056333 0.010036916 0.000644922 8 1 -0.010420159 0.009385972 -0.004825733 9 1 0.013379952 -0.004358906 -0.004823507 10 1 0.010191848 0.002337825 0.000703064 11 7 -0.023306036 -0.040832848 -0.016862022 12 1 0.022606129 0.039155058 0.001071822 ------------------------------------------------------------------- Cartesian Forces: Max 0.040832848 RMS 0.013602841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.025209295 RMS 0.008631768 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 --- 0.01802 0.01937 0.01972 0.02074 0.02154 Eigenvalues --- 0.02155 0.02155 0.02156 0.03877 0.11914 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22682 0.33709 0.33718 Eigenvalues --- 0.33720 0.33725 0.33726 0.42121 0.42493 Eigenvalues --- 0.46412 0.46453 0.46466 0.46497 0.47688 RFO step: Lambda=-2.92090487D-02 EMin= 1.80173059D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05499645 RMS(Int)= 0.02363174 Iteration 2 RMS(Cart)= 0.01890704 RMS(Int)= 0.00311552 Iteration 3 RMS(Cart)= 0.00073493 RMS(Int)= 0.00299730 Iteration 4 RMS(Cart)= 0.00000118 RMS(Int)= 0.00299730 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00299730 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 0.00379 0.00000 0.01164 0.01027 2.64674 R2 2.63584 0.00392 0.00000 0.01190 0.01053 2.64638 R3 2.07796 -0.00921 0.00000 -0.02513 -0.02513 2.05283 R4 2.63562 -0.01369 0.00000 -0.02769 -0.02767 2.60796 R5 2.07805 -0.01022 0.00000 -0.02789 -0.02789 2.05015 R6 2.07809 -0.01042 0.00000 -0.02845 -0.02845 2.04965 R7 2.63697 -0.01510 0.00000 -0.03459 -0.03323 2.60375 R8 2.63643 -0.01389 0.00000 -0.02813 -0.02811 2.60832 R9 2.07825 -0.01046 0.00000 -0.02856 -0.02856 2.04968 R10 2.63584 -0.01484 0.00000 -0.03399 -0.03263 2.60320 R11 2.07795 -0.01019 0.00000 -0.02781 -0.02781 2.05014 R12 1.88973 0.02521 0.00000 0.04981 0.04981 1.93954 A1 2.09437 -0.00249 0.00000 0.00120 -0.00003 2.09434 A2 2.09435 0.00124 0.00000 -0.00060 0.00000 2.09434 A3 2.09447 0.00125 0.00000 -0.00059 0.00001 2.09448 A4 2.09455 -0.00497 0.00000 -0.01671 -0.01649 2.07806 A5 2.09406 0.00494 0.00000 0.02136 0.02124 2.11530 A6 2.09458 0.00003 0.00000 -0.00464 -0.00476 2.08981 A7 2.09462 0.00600 0.00000 0.04285 0.04104 2.13566 A8 2.09429 0.00751 0.00000 0.01744 0.02014 2.11443 A9 2.09427 -0.01351 0.00000 -0.06028 -0.06197 2.03230 A10 2.09411 0.00602 0.00000 0.04295 0.04114 2.13526 A11 2.09448 0.00750 0.00000 0.01740 0.02011 2.11458 A12 2.09459 -0.01352 0.00000 -0.06036 -0.06204 2.03255 A13 2.09440 -0.00496 0.00000 -0.01667 -0.01646 2.07794 A14 2.09453 0.00491 0.00000 0.02118 0.02107 2.11560 A15 2.09426 0.00005 0.00000 -0.00451 -0.00463 2.08962 A16 2.09429 -0.00259 0.00000 -0.00266 -0.00773 2.08656 A17 1.86352 0.00957 0.00000 0.12972 0.11597 1.97950 A18 1.86381 0.00957 0.00000 0.12978 0.11603 1.97984 D1 0.00056 -0.00196 0.00000 -0.02773 -0.02841 -0.02784 D2 3.14078 -0.00197 0.00000 -0.02064 -0.02169 3.11909 D3 -3.14112 -0.00085 0.00000 -0.02037 -0.02018 3.12189 D4 -0.00091 -0.00086 0.00000 -0.01328 -0.01346 -0.01437 D5 0.00026 0.00194 0.00000 0.02737 0.02805 0.02831 D6 3.14140 0.00199 0.00000 0.02109 0.02215 -3.11963 D7 -3.14124 0.00083 0.00000 0.02000 0.01982 -3.12142 D8 -0.00010 0.00088 0.00000 0.01373 0.01391 0.01382 D9 3.14093 -0.00171 0.00000 -0.02004 -0.02151 3.11942 D10 -0.00099 0.00005 0.00000 0.02373 0.02300 0.02200 D11 0.00072 -0.00171 0.00000 -0.02715 -0.02815 -0.02743 D12 -3.14120 0.00006 0.00000 0.01662 0.01636 -3.12485 D13 0.00060 0.00188 0.00000 -0.01938 -0.01712 -0.01653 D14 -2.11973 -0.01750 0.00000 -0.30495 -0.30631 -2.42604 D15 -3.14132 0.00365 0.00000 0.02440 0.02488 -3.11645 D16 1.02154 -0.01573 0.00000 -0.26117 -0.26431 0.75723 D17 3.14116 0.00173 0.00000 0.02041 0.02187 -3.12016 D18 0.00001 0.00168 0.00000 0.02668 0.02768 0.02769 D19 -0.00066 -0.00002 0.00000 -0.02304 -0.02231 -0.02297 D20 3.14138 -0.00007 0.00000 -0.01677 -0.01650 3.12488 D21 0.00023 -0.00189 0.00000 0.01905 0.01679 0.01702 D22 2.12041 0.01749 0.00000 0.30462 0.30598 2.42639 D23 -3.14158 -0.00364 0.00000 -0.02440 -0.02489 3.11672 D24 -1.02141 0.01574 0.00000 0.26116 0.26431 -0.75710 Item Value Threshold Converged? Maximum Force 0.025209 0.000015 NO RMS Force 0.008632 0.000010 NO Maximum Displacement 0.291381 0.000060 NO RMS Displacement 0.068983 0.000040 NO Predicted change in Energy=-2.073450D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.183944 0.813852 0.020162 2 6 0 3.584526 0.813816 0.013724 3 6 0 4.254763 2.019283 -0.033513 4 6 0 2.192982 3.209829 -0.035047 5 6 0 1.483804 2.026650 0.012746 6 1 0 1.640891 -0.126803 0.038566 7 1 0 4.146600 -0.113745 0.040160 8 1 0 5.337467 2.082510 -0.020480 9 1 0 1.706130 4.179002 -0.023439 10 1 0 0.399461 2.050040 0.037898 11 7 0 3.570465 3.215099 -0.048206 12 1 0 3.969897 3.905718 -0.693893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400596 0.000000 3 C 2.396713 1.380072 0.000000 4 C 2.396630 2.771218 2.380828 0.000000 5 C 1.400404 2.425695 2.771354 1.380264 0.000000 6 H 1.086313 2.159420 3.382780 3.382800 2.159329 7 H 2.170911 1.084895 2.137039 3.855960 3.416508 8 H 3.399390 2.164153 1.084627 3.340486 3.854211 9 H 3.399182 3.854118 3.340661 1.084645 2.164106 10 H 2.170912 3.416646 3.856086 2.137089 1.084887 11 N 2.773644 2.402122 1.377844 1.377556 2.402141 12 H 3.641310 3.195167 2.018883 2.018853 3.195449 6 7 8 9 10 6 H 0.000000 7 H 2.505744 0.000000 8 H 4.306881 2.499075 0.000000 9 H 4.306745 4.938382 4.193077 0.000000 10 H 2.505952 4.327011 4.938458 2.498725 0.000000 11 N 3.859934 3.379488 2.099005 2.098920 3.379356 12 H 4.714021 4.089761 2.376515 2.376727 4.089875 11 12 11 N 0.000000 12 H 1.026359 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 -1.418064 0.002028 0.028015 2 6 0 -0.716537 1.213918 -0.001182 3 6 0 0.663105 1.189507 -0.025494 4 6 0 0.659656 -1.191319 -0.025276 5 6 0 -0.720253 -1.211775 -0.001535 6 1 0 -2.503714 0.003715 0.065927 7 1 0 -1.237989 2.165276 0.000006 8 1 0 1.259137 2.094646 -0.068905 9 1 0 1.252754 -2.098425 -0.068249 10 1 0 -1.244240 -2.161731 -0.000126 11 7 0 1.354551 -0.002079 -0.047413 12 1 0 2.184752 -0.003085 0.556060 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7443069 5.5843735 2.8434134 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 214.9617327422 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=27634622. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -248.649617351 A.U. after 14 cycles Convg = 0.9704D-08 -V/T = 2.0103 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 -0.000126885 -0.000357883 -0.000181046 2 6 -0.001910874 0.000453616 0.005791197 3 6 0.000740118 0.008143191 0.003739105 4 6 0.006472796 0.004659802 0.003785396 5 6 0.001378604 -0.001260775 0.005710095 6 1 0.000243925 0.000425733 -0.000833451 7 1 0.000126428 0.001102214 0.000252525 8 1 -0.000216065 0.001865337 -0.005106427 9 1 0.001753729 0.000746024 -0.005107963 10 1 0.000888457 0.000642770 0.000276125 11 7 -0.015806142 -0.027665605 -0.030592212 12 1 0.006455909 0.011245577 0.022266655 ------------------------------------------------------------------- Cartesian Forces: Max 0.030592212 RMS 0.008991247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.011917284 RMS 0.004003981 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.21D-02 DEPred=-2.07D-02 R= 1.06D+00 SS= 1.41D+00 RLast= 6.22D-01 DXNew= 5.0454D-01 1.8671D+00 Trust test= 1.06D+00 RLast= 6.22D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01532 0.01953 0.02016 0.02071 0.02155 Eigenvalues --- 0.02155 0.02156 0.02165 0.02691 0.13127 Eigenvalues --- 0.15925 0.15987 0.15999 0.16000 0.16014 Eigenvalues --- 0.21995 0.22033 0.23792 0.33697 0.33713 Eigenvalues --- 0.33723 0.33725 0.34160 0.40877 0.42076 Eigenvalues --- 0.45505 0.46444 0.46463 0.46759 0.51756 RFO step: Lambda=-1.18002778D-02 EMin= 1.53206522D-02 Quartic linear search produced a step of 0.96840. Iteration 1 RMS(Cart)= 0.04635067 RMS(Int)= 0.07447762 Iteration 2 RMS(Cart)= 0.04224491 RMS(Int)= 0.02036844 Iteration 3 RMS(Cart)= 0.01260610 RMS(Int)= 0.01147001 Iteration 4 RMS(Cart)= 0.00034281 RMS(Int)= 0.01146000 Iteration 5 RMS(Cart)= 0.00000350 RMS(Int)= 0.01146000 Iteration 6 RMS(Cart)= 0.00000007 RMS(Int)= 0.01146000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64674 -0.00052 0.00995 -0.00646 -0.00250 2.64424 R2 2.64638 -0.00043 0.01020 -0.00635 -0.00214 2.64424 R3 2.05283 -0.00050 -0.02433 0.01803 -0.00631 2.04653 R4 2.60796 -0.00038 -0.02679 0.02092 -0.00574 2.60222 R5 2.05015 -0.00087 -0.02701 0.01840 -0.00862 2.04154 R6 2.04965 -0.00017 -0.02755 0.02250 -0.00505 2.04460 R7 2.60375 -0.01019 -0.03218 -0.01582 -0.04196 2.56179 R8 2.60832 -0.00047 -0.02722 0.02093 -0.00615 2.60218 R9 2.04968 -0.00018 -0.02766 0.02256 -0.00510 2.04458 R10 2.60320 -0.01008 -0.03160 -0.01577 -0.04133 2.56187 R11 2.05014 -0.00087 -0.02693 0.01834 -0.00859 2.04155 R12 1.93954 -0.00393 0.04824 -0.05482 -0.00658 1.93296 A1 2.09434 -0.00138 -0.00003 0.00172 -0.00343 2.09091 A2 2.09434 0.00069 0.00000 -0.00077 0.00175 2.09609 A3 2.09448 0.00069 0.00001 -0.00082 0.00171 2.09618 A4 2.07806 -0.00057 -0.01597 0.01280 -0.00205 2.07601 A5 2.11530 0.00098 0.02057 -0.01045 0.00955 2.12485 A6 2.08981 -0.00041 -0.00461 -0.00238 -0.00760 2.08221 A7 2.13566 0.00289 0.03974 -0.00053 0.03221 2.16787 A8 2.11443 -0.00195 0.01950 -0.04723 -0.01486 2.09957 A9 2.03230 -0.00096 -0.06001 0.04853 -0.01824 2.01406 A10 2.13526 0.00293 0.03984 -0.00027 0.03257 2.16783 A11 2.11458 -0.00197 0.01947 -0.04737 -0.01503 2.09956 A12 2.03255 -0.00097 -0.06008 0.04841 -0.01842 2.01412 A13 2.07794 -0.00055 -0.01594 0.01289 -0.00192 2.07602 A14 2.11560 0.00095 0.02040 -0.01056 0.00927 2.12488 A15 2.08962 -0.00040 -0.00448 -0.00236 -0.00745 2.08217 A16 2.08656 0.00641 -0.00749 0.06721 0.03555 2.12210 A17 1.97950 0.00156 0.11231 0.02457 0.08345 2.06294 A18 1.97984 0.00153 0.11237 0.02430 0.08322 2.06307 D1 -0.02784 -0.00075 -0.02751 0.01804 -0.01050 -0.03834 D2 3.11909 -0.00077 -0.02101 0.02317 0.00062 3.11970 D3 3.12189 -0.00036 -0.01954 -0.00077 -0.02005 3.10184 D4 -0.01437 -0.00037 -0.01303 0.00436 -0.00893 -0.02329 D5 0.02831 0.00074 0.02717 -0.01825 0.00996 0.03827 D6 -3.11963 0.00078 0.02145 -0.02296 0.00004 -3.11959 D7 -3.12142 0.00034 0.01919 0.00056 0.01950 -3.10192 D8 0.01382 0.00039 0.01347 -0.00415 0.00959 0.02340 D9 3.11942 -0.00054 -0.02083 0.02875 0.00599 3.12541 D10 0.02200 -0.00015 0.02227 0.00606 0.02698 0.04899 D11 -0.02743 -0.00052 -0.02726 0.02367 -0.00480 -0.03223 D12 -3.12485 -0.00012 0.01584 0.00098 0.01619 -3.10865 D13 -0.01653 0.00099 -0.01658 -0.03074 -0.04439 -0.06092 D14 -2.42604 -0.01191 -0.29663 -0.19116 -0.48993 -2.91597 D15 -3.11645 0.00127 0.02409 -0.05112 -0.02641 3.14033 D16 0.75723 -0.01164 -0.25596 -0.21154 -0.47195 0.28528 D17 -3.12016 0.00056 0.02118 -0.02822 -0.00514 -3.12530 D18 0.02769 0.00051 0.02680 -0.02355 0.00447 0.03216 D19 -0.02297 0.00017 -0.02160 -0.00560 -0.02587 -0.04883 D20 3.12488 0.00012 -0.01598 -0.00093 -0.01626 3.10862 D21 0.01702 -0.00100 0.01626 0.03050 0.04382 0.06084 D22 2.42639 0.01192 0.29631 0.19106 0.48948 2.91587 D23 3.11672 -0.00127 -0.02410 0.05083 0.02610 -3.14037 D24 -0.75710 0.01165 0.25595 0.21138 0.47176 -0.28534 Item Value Threshold Converged? Maximum Force 0.011917 0.000015 NO RMS Force 0.004004 0.000010 NO Maximum Displacement 0.535289 0.000060 NO RMS Displacement 0.098273 0.000040 NO Predicted change in Energy=-1.579535D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.176681 0.801203 0.049204 2 6 0 3.575512 0.802778 0.014112 3 6 0 4.237920 2.004394 -0.102321 4 6 0 2.188402 3.187786 -0.103700 5 6 0 1.478773 2.013453 0.012608 6 1 0 1.635840 -0.135499 0.103206 7 1 0 4.146301 -0.113269 0.060815 8 1 0 5.314916 2.105776 -0.123129 9 1 0 1.737763 4.171178 -0.125497 10 1 0 0.400009 2.049905 0.058225 11 7 0 3.543797 3.168643 -0.124213 12 1 0 4.035016 4.018904 -0.410631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399273 0.000000 3 C 2.391514 1.377034 0.000000 4 C 2.391506 2.761561 2.366631 0.000000 5 C 1.399273 2.421168 2.761555 1.377012 0.000000 6 H 1.082975 2.156532 3.375234 3.375257 2.156588 7 H 2.171589 1.080335 2.125913 3.841536 3.411888 8 H 3.402959 2.177651 1.081957 3.308506 3.839654 9 H 3.402925 3.839652 3.308515 1.081947 2.177596 10 H 2.171612 3.411904 3.841537 2.125875 1.080343 11 N 2.739316 2.370117 1.355640 1.355685 2.370128 12 H 3.744123 3.276434 2.048042 2.048156 3.276484 6 7 8 9 10 6 H 0.000000 7 H 2.510918 0.000000 8 H 4.313947 2.514689 0.000000 9 H 4.313949 4.918562 4.130606 0.000000 10 H 2.511034 4.325972 4.918569 2.514585 0.000000 11 N 3.822221 3.341885 2.065563 2.065632 3.341894 12 H 4.824846 4.160469 2.319668 2.319883 4.160535 11 12 11 N 0.000000 12 H 1.022876 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 -1.418121 0.000302 0.012699 2 6 0 -0.716368 1.210736 -0.006156 3 6 0 0.660359 1.183165 0.003111 4 6 0 0.659835 -1.183466 0.003078 5 6 0 -0.716882 -1.210432 -0.006097 6 1 0 -2.500671 0.000582 0.043066 7 1 0 -1.226098 2.163236 -0.012610 8 1 0 1.286644 2.065006 -0.024380 9 1 0 1.285685 -2.065601 -0.024472 10 1 0 -1.226996 -2.162736 -0.012606 11 7 0 1.320904 -0.000271 -0.027239 12 1 0 2.322178 -0.000422 0.181864 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8186563 5.6466012 2.8672629 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 216.1411791377 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=27634622. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -248.665390892 A.U. after 13 cycles Convg = 0.4188D-08 -V/T = 2.0099 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 0.000669745 0.001140359 0.000499268 2 6 -0.004118898 -0.001596715 -0.000349120 3 6 0.007526998 0.009243092 0.006188039 4 6 0.004272571 0.011149254 0.006175635 5 6 0.000662625 -0.004371999 -0.000329110 6 1 -0.000780055 -0.001339051 0.001044389 7 1 0.000820767 -0.002148012 -0.000328845 8 1 0.001506904 -0.002183073 -0.002416669 9 1 -0.002635863 0.000221704 -0.002420307 10 1 -0.002265891 -0.000367411 -0.000335338 11 7 -0.004539456 -0.007841511 -0.017727910 12 1 -0.001119446 -0.001906639 0.009999969 ------------------------------------------------------------------- Cartesian Forces: Max 0.017727910 RMS 0.005119793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005280494 RMS 0.002212146 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.58D-02 DEPred=-1.58D-02 R= 9.99D-01 SS= 1.41D+00 RLast= 9.78D-01 DXNew= 8.4853D-01 2.9331D+00 Trust test= 9.99D-01 RLast= 9.78D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01516 0.01927 0.01963 0.02072 0.02108 Eigenvalues --- 0.02155 0.02156 0.02157 0.02321 0.15424 Eigenvalues --- 0.15972 0.15987 0.15998 0.16000 0.16140 Eigenvalues --- 0.21974 0.21993 0.23493 0.33712 0.33722 Eigenvalues --- 0.33724 0.33730 0.34243 0.40964 0.42082 Eigenvalues --- 0.45575 0.46440 0.46461 0.46838 0.51703 RFO step: Lambda=-2.31091580D-03 EMin= 1.51581093D-02 Quartic linear search produced a step of 0.37926. Iteration 1 RMS(Cart)= 0.03525563 RMS(Int)= 0.01263206 Iteration 2 RMS(Cart)= 0.00734552 RMS(Int)= 0.00601542 Iteration 3 RMS(Cart)= 0.00011105 RMS(Int)= 0.00601344 Iteration 4 RMS(Cart)= 0.00000057 RMS(Int)= 0.00601344 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64424 0.00030 -0.00095 0.00186 -0.00221 2.64204 R2 2.64424 0.00031 -0.00081 0.00180 -0.00213 2.64212 R3 2.04653 0.00160 -0.00239 0.00602 0.00363 2.05016 R4 2.60222 0.00497 -0.00218 0.01390 0.01178 2.61400 R5 2.04154 0.00224 -0.00327 0.00900 0.00573 2.04727 R6 2.04460 0.00134 -0.00191 0.00437 0.00246 2.04706 R7 2.56179 -0.00002 -0.01591 0.00813 -0.00461 2.55718 R8 2.60218 0.00498 -0.00233 0.01403 0.01175 2.61393 R9 2.04458 0.00135 -0.00193 0.00440 0.00247 2.04705 R10 2.56187 -0.00006 -0.01568 0.00792 -0.00459 2.55728 R11 2.04155 0.00224 -0.00326 0.00898 0.00572 2.04727 R12 1.93296 -0.00492 -0.00250 -0.00845 -0.01095 1.92201 A1 2.09091 0.00082 -0.00130 0.00765 0.00365 2.09456 A2 2.09609 -0.00040 0.00066 -0.00378 -0.00178 2.09432 A3 2.09618 -0.00041 0.00065 -0.00386 -0.00188 2.09431 A4 2.07601 0.00058 -0.00078 0.00341 0.00308 2.07908 A5 2.12485 -0.00071 0.00362 -0.00634 -0.00299 2.12186 A6 2.08221 0.00013 -0.00288 0.00317 0.00002 2.08223 A7 2.16787 -0.00046 0.01222 -0.01104 -0.00283 2.16504 A8 2.09957 -0.00358 -0.00564 -0.01759 -0.01711 2.08246 A9 2.01406 0.00410 -0.00692 0.03254 0.02162 2.03568 A10 2.16783 -0.00045 0.01235 -0.01105 -0.00270 2.16512 A11 2.09956 -0.00358 -0.00570 -0.01756 -0.01714 2.08242 A12 2.01412 0.00409 -0.00699 0.03250 0.02151 2.03563 A13 2.07602 0.00058 -0.00073 0.00337 0.00309 2.07911 A14 2.12488 -0.00071 0.00352 -0.00631 -0.00307 2.12181 A15 2.08217 0.00013 -0.00283 0.00318 0.00009 2.08226 A16 2.12210 0.00528 0.01348 0.02661 0.02652 2.14862 A17 2.06294 -0.00195 0.03165 0.00077 0.00435 2.06729 A18 2.06307 -0.00197 0.03156 0.00070 0.00419 2.06726 D1 -0.03834 0.00044 -0.00398 0.03458 0.03080 -0.00754 D2 3.11970 0.00012 0.00023 0.01678 0.01739 3.13710 D3 3.10184 0.00059 -0.00760 0.03798 0.03029 3.13214 D4 -0.02329 0.00026 -0.00339 0.02019 0.01689 -0.00641 D5 0.03827 -0.00044 0.00378 -0.03430 -0.03073 0.00754 D6 -3.11959 -0.00012 0.00002 -0.01709 -0.01746 -3.13706 D7 -3.10192 -0.00059 0.00740 -0.03771 -0.03022 -3.13214 D8 0.02340 -0.00027 0.00364 -0.02050 -0.01695 0.00645 D9 3.12541 0.00013 0.00227 0.01376 0.01605 3.14145 D10 0.04899 -0.00117 0.01023 -0.06307 -0.05217 -0.00318 D11 -0.03223 0.00044 -0.00182 0.03102 0.02912 -0.00312 D12 -3.10865 -0.00085 0.00614 -0.04580 -0.03910 3.13544 D13 -0.06092 0.00162 -0.01684 0.09183 0.07551 0.01459 D14 -2.91597 -0.00345 -0.18581 -0.02016 -0.20584 -3.12181 D15 3.14033 0.00057 -0.01002 0.02289 0.01304 -3.12982 D16 0.28528 -0.00450 -0.17899 -0.08909 -0.26831 0.01697 D17 -3.12530 -0.00013 -0.00195 -0.01402 -0.01601 -3.14131 D18 0.03216 -0.00044 0.00169 -0.03071 -0.02894 0.00322 D19 -0.04883 0.00116 -0.00981 0.06251 0.05202 0.00319 D20 3.10862 0.00085 -0.00617 0.04582 0.03909 -3.13547 D21 0.06084 -0.00162 0.01662 -0.09154 -0.07544 -0.01460 D22 2.91587 0.00346 0.18564 0.02047 0.20594 3.12180 D23 -3.14037 -0.00057 0.00990 -0.02287 -0.01313 3.12969 D24 -0.28534 0.00451 0.17892 0.08913 0.26824 -0.01710 Item Value Threshold Converged? Maximum Force 0.005280 0.000015 NO RMS Force 0.002212 0.000010 NO Maximum Displacement 0.237759 0.000060 NO RMS Displacement 0.041291 0.000040 NO Predicted change in Energy=-2.816918D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.178517 0.804359 0.062992 2 6 0 3.575512 0.802192 0.007316 3 6 0 4.246314 2.005885 -0.113405 4 6 0 2.185494 3.195805 -0.114840 5 6 0 1.478286 2.013172 0.005846 6 1 0 1.637678 -0.132197 0.148760 7 1 0 4.143628 -0.119100 0.053656 8 1 0 5.324578 2.096939 -0.163486 9 1 0 1.725420 4.175176 -0.165875 10 1 0 0.396318 2.044597 0.051073 11 7 0 3.536671 3.156237 -0.178545 12 1 0 4.042512 4.032187 -0.284814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398106 0.000000 3 C 2.398034 1.383267 0.000000 4 C 2.398059 2.770642 2.379683 0.000000 5 C 1.398148 2.421742 2.770606 1.383231 0.000000 6 H 1.084897 2.155990 3.383063 3.383073 2.156023 7 H 2.171296 1.083366 2.134015 3.853736 3.413637 8 H 3.408776 2.182836 1.083259 3.326217 3.850928 9 H 3.408824 3.850955 3.326181 1.083254 2.182848 10 H 2.171305 3.413614 3.853702 2.134000 1.083368 11 N 2.726583 2.361691 1.353199 1.353256 2.361683 12 H 3.743570 3.276629 2.043725 2.043757 3.276608 6 7 8 9 10 6 H 0.000000 7 H 2.507789 0.000000 8 H 4.319696 2.520441 0.000000 9 H 4.319740 4.933227 4.156080 0.000000 10 H 2.507778 4.327115 4.933205 2.520505 0.000000 11 N 3.811444 3.339185 2.078208 2.078226 3.339204 12 H 4.828386 4.166290 2.324563 2.324545 4.166301 11 12 11 N 0.000000 12 H 1.017082 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 -1.415976 -0.000473 0.003368 2 6 0 -0.717464 1.210622 -0.001964 3 6 0 0.665649 1.190054 -0.003381 4 6 0 0.666462 -1.189629 -0.003368 5 6 0 -0.716602 -1.211120 -0.001945 6 1 0 -2.500826 -0.000854 0.013425 7 1 0 -1.233592 2.163142 -0.002193 8 1 0 1.285422 2.078488 -0.007533 9 1 0 1.286900 -2.077592 -0.007636 10 1 0 -1.232118 -2.163973 -0.002197 11 7 0 1.310606 0.000465 0.004167 12 1 0 2.327553 0.000807 0.020710 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7885195 5.6617786 2.8622718 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 216.0000423635 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=27634622. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -248.668028942 A.U. after 11 cycles Convg = 0.7407D-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 -0.000110194 -0.000159069 -0.000173494 2 6 0.000568169 -0.000241178 0.000104410 3 6 0.000381530 0.001570480 -0.000669469 4 6 0.001220128 0.001122007 -0.000661767 5 6 -0.000500276 0.000339039 0.000108428 6 1 -0.000109228 -0.000186738 0.000270763 7 1 -0.000110631 -0.000222678 0.000117723 8 1 0.000030716 -0.000370082 -0.000250730 9 1 -0.000341469 -0.000159144 -0.000256210 10 1 -0.000136717 -0.000204790 0.000116178 11 7 -0.000807762 -0.001340290 0.000586084 12 1 -0.000084267 -0.000147557 0.000708086 ------------------------------------------------------------------- Cartesian Forces: Max 0.001570480 RMS 0.000554852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000820631 RMS 0.000289386 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 Update second derivatives using D2CorX and points 3 4 DE= -2.64D-03 DEPred=-2.82D-03 R= 9.37D-01 SS= 1.41D+00 RLast= 5.09D-01 DXNew= 1.4270D+00 1.5265D+00 Trust test= 9.37D-01 RLast= 5.09D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01461 0.01955 0.02067 0.02071 0.02123 Eigenvalues --- 0.02155 0.02156 0.02184 0.02334 0.15983 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16166 Eigenvalues --- 0.22000 0.22002 0.23660 0.33712 0.33720 Eigenvalues --- 0.33723 0.33730 0.34349 0.40932 0.42132 Eigenvalues --- 0.45628 0.46443 0.46464 0.46779 0.51894 RFO step: Lambda=-6.23505099D-05 EMin= 1.46111311D-02 Quartic linear search produced a step of 0.05570. Iteration 1 RMS(Cart)= 0.00882363 RMS(Int)= 0.00017049 Iteration 2 RMS(Cart)= 0.00007681 RMS(Int)= 0.00015848 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015848 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64204 0.00050 -0.00012 0.00122 0.00103 2.64306 R2 2.64212 0.00048 -0.00012 0.00117 0.00098 2.64310 R3 2.05016 0.00024 0.00020 0.00033 0.00053 2.05069 R4 2.61400 0.00041 0.00066 0.00037 0.00102 2.61502 R5 2.04727 0.00014 0.00032 -0.00005 0.00027 2.04753 R6 2.04706 0.00001 0.00014 -0.00040 -0.00027 2.04680 R7 2.55718 -0.00050 -0.00026 -0.00145 -0.00164 2.55554 R8 2.61393 0.00043 0.00065 0.00040 0.00105 2.61498 R9 2.04705 0.00001 0.00014 -0.00040 -0.00026 2.04679 R10 2.55728 -0.00053 -0.00026 -0.00151 -0.00169 2.55559 R11 2.04727 0.00014 0.00032 -0.00005 0.00026 2.04753 R12 1.92201 -0.00024 -0.00061 0.00032 -0.00029 1.92172 A1 2.09456 0.00005 0.00020 0.00058 0.00070 2.09526 A2 2.09432 -0.00002 -0.00010 -0.00029 -0.00034 2.09397 A3 2.09431 -0.00002 -0.00010 -0.00030 -0.00036 2.09395 A4 2.07908 -0.00017 0.00017 -0.00077 -0.00062 2.07847 A5 2.12186 -0.00014 -0.00017 -0.00088 -0.00105 2.12082 A6 2.08223 0.00031 0.00000 0.00166 0.00167 2.08390 A7 2.16504 -0.00023 -0.00016 -0.00119 -0.00146 2.16358 A8 2.08246 -0.00026 -0.00095 -0.00050 -0.00136 2.08110 A9 2.03568 0.00049 0.00120 0.00172 0.00282 2.03850 A10 2.16512 -0.00024 -0.00015 -0.00124 -0.00150 2.16362 A11 2.08242 -0.00025 -0.00095 -0.00047 -0.00133 2.08109 A12 2.03563 0.00049 0.00120 0.00174 0.00283 2.03847 A13 2.07911 -0.00018 0.00017 -0.00079 -0.00063 2.07848 A14 2.12181 -0.00013 -0.00017 -0.00086 -0.00103 2.12078 A15 2.08226 0.00031 0.00000 0.00166 0.00167 2.08393 A16 2.14862 0.00082 0.00148 0.00230 0.00334 2.15196 A17 2.06729 -0.00041 0.00024 -0.00118 -0.00167 2.06562 A18 2.06726 -0.00041 0.00023 -0.00116 -0.00166 2.06560 D1 -0.00754 0.00012 0.00172 0.00543 0.00715 -0.00039 D2 3.13710 0.00003 0.00097 0.00208 0.00306 3.14016 D3 3.13214 0.00015 0.00169 0.00657 0.00825 3.14039 D4 -0.00641 0.00007 0.00094 0.00322 0.00416 -0.00224 D5 0.00754 -0.00012 -0.00171 -0.00545 -0.00716 0.00037 D6 -3.13706 -0.00003 -0.00097 -0.00213 -0.00311 -3.14016 D7 -3.13214 -0.00015 -0.00168 -0.00659 -0.00827 -3.14041 D8 0.00645 -0.00007 -0.00094 -0.00326 -0.00421 0.00224 D9 3.14145 -0.00002 0.00089 -0.00116 -0.00027 3.14119 D10 -0.00318 0.00013 -0.00291 0.00940 0.00650 0.00333 D11 -0.00312 0.00006 0.00162 0.00211 0.00373 0.00061 D12 3.13544 0.00021 -0.00218 0.01266 0.01050 -3.13725 D13 0.01459 -0.00039 0.00421 -0.02538 -0.02116 -0.00657 D14 -3.12181 -0.00036 -0.01146 -0.01488 -0.02634 3.13504 D15 -3.12982 -0.00025 0.00073 -0.01560 -0.01488 3.13849 D16 0.01697 -0.00022 -0.01494 -0.00510 -0.02005 -0.00308 D17 -3.14131 0.00002 -0.00089 0.00104 0.00015 -3.14116 D18 0.00322 -0.00006 -0.00161 -0.00221 -0.00382 -0.00060 D19 0.00319 -0.00013 0.00290 -0.00936 -0.00648 -0.00329 D20 -3.13547 -0.00021 0.00218 -0.01261 -0.01044 3.13727 D21 -0.01460 0.00039 -0.00420 0.02536 0.02115 0.00655 D22 3.12180 0.00036 0.01147 0.01486 0.02632 -3.13506 D23 3.12969 0.00025 -0.00073 0.01573 0.01500 -3.13850 D24 -0.01710 0.00022 0.01494 0.00523 0.02017 0.00308 Item Value Threshold Converged? Maximum Force 0.000821 0.000015 NO RMS Force 0.000289 0.000010 NO Maximum Displacement 0.047431 0.000060 NO RMS Displacement 0.008823 0.000040 NO Predicted change in Energy=-3.825404D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.178970 0.805160 0.065579 2 6 0 3.576258 0.802064 0.003971 3 6 0 4.246848 2.006175 -0.119928 4 6 0 2.185509 3.196398 -0.121322 5 6 0 1.477803 2.013738 0.002528 6 1 0 1.638407 -0.130887 0.161615 7 1 0 4.143236 -0.120008 0.051988 8 1 0 5.324898 2.095614 -0.174279 9 1 0 1.724116 4.174758 -0.176712 10 1 0 0.395727 2.043807 0.049410 11 7 0 3.536205 3.155444 -0.174456 12 1 0 4.042952 4.032988 -0.259715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398649 0.000000 3 C 2.398536 1.383809 0.000000 4 C 2.398540 2.771771 2.380284 0.000000 5 C 1.398668 2.423153 2.771762 1.383789 0.000000 6 H 1.085180 2.156505 3.383824 3.383814 2.156507 7 H 2.171282 1.083507 2.135638 3.855033 3.414653 8 H 3.408763 2.182381 1.083118 3.327204 3.852026 9 H 3.408780 3.852031 3.327184 1.083116 2.182384 10 H 2.171281 3.414640 3.855026 2.135634 1.083508 11 N 2.724617 2.360474 1.352333 1.352361 2.360473 12 H 3.741540 3.275089 2.041834 2.041845 3.275078 6 7 8 9 10 6 H 0.000000 7 H 2.507251 0.000000 8 H 4.319762 2.521211 0.000000 9 H 4.319767 4.934518 4.157941 0.000000 10 H 2.507217 4.327346 4.934515 2.521249 0.000000 11 N 3.809797 3.338915 2.079101 2.079104 3.338930 12 H 4.826719 4.165885 2.324673 2.324649 4.165891 11 12 11 N 0.000000 12 H 1.016930 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 -1.415572 -0.000035 -0.000511 2 6 0 -0.716808 1.211554 0.000029 3 6 0 0.666835 1.190155 0.001583 4 6 0 0.666894 -1.190129 0.001572 5 6 0 -0.716727 -1.211599 0.000040 6 1 0 -2.500751 -0.000081 -0.000598 7 1 0 -1.234022 2.163643 -0.001704 8 1 0 1.285765 2.079013 0.001733 9 1 0 1.285906 -2.078928 0.001708 10 1 0 -1.233915 -2.163703 -0.001680 11 7 0 1.309045 0.000045 -0.001384 12 1 0 2.325964 0.000064 -0.006056 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7841702 5.6655617 2.8621303 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 215.9983030859 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=27634622. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -248.668056894 A.U. after 10 cycles Convg = 0.3955D-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 -0.000012466 -0.000006871 -0.000008074 2 6 0.000148029 -0.000015133 -0.000142816 3 6 -0.000012757 0.000101298 0.000499662 4 6 0.000117345 0.000047562 0.000496361 5 6 -0.000090034 0.000103680 -0.000140069 6 1 -0.000015664 -0.000028860 0.000103454 7 1 -0.000069056 -0.000075200 -0.000124296 8 1 0.000092433 -0.000054127 0.000036459 9 1 -0.000096169 0.000052544 0.000036304 10 1 -0.000029990 -0.000095251 -0.000124124 11 7 0.000000566 0.000028355 -0.000420986 12 1 -0.000032238 -0.000057996 -0.000211875 ------------------------------------------------------------------- Cartesian Forces: Max 0.000499662 RMS 0.000159884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000196154 RMS 0.000075786 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 3 4 5 DE= -2.80D-05 DEPred=-3.83D-05 R= 7.31D-01 SS= 1.41D+00 RLast= 6.50D-02 DXNew= 2.4000D+00 1.9495D-01 Trust test= 7.31D-01 RLast= 6.50D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.01487 0.01954 0.02071 0.02081 0.02126 Eigenvalues --- 0.02155 0.02156 0.02318 0.02768 0.15638 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16104 Eigenvalues --- 0.21878 0.22000 0.23509 0.33712 0.33718 Eigenvalues --- 0.33723 0.33738 0.34308 0.40834 0.42139 Eigenvalues --- 0.45523 0.46444 0.46463 0.46707 0.51755 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.45500286D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.78522 0.21478 Iteration 1 RMS(Cart)= 0.00178963 RMS(Int)= 0.00000358 Iteration 2 RMS(Cart)= 0.00000416 RMS(Int)= 0.00000222 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000222 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.64306 0.00006 -0.00022 0.00041 0.00019 2.64325 R2 2.64310 0.00005 -0.00021 0.00038 0.00017 2.64327 R3 2.05069 0.00004 -0.00011 0.00023 0.00012 2.05081 R4 2.61502 0.00004 -0.00022 0.00025 0.00003 2.61505 R5 2.04753 0.00002 -0.00006 0.00010 0.00004 2.04757 R6 2.04680 0.00009 0.00006 0.00015 0.00020 2.04700 R7 2.55554 0.00010 0.00035 -0.00014 0.00021 2.55575 R8 2.61498 0.00005 -0.00023 0.00027 0.00005 2.61503 R9 2.04679 0.00009 0.00006 0.00015 0.00021 2.04700 R10 2.55559 0.00008 0.00036 -0.00018 0.00018 2.55578 R11 2.04753 0.00002 -0.00006 0.00010 0.00004 2.04757 R12 1.92172 -0.00005 0.00006 -0.00009 -0.00002 1.92169 A1 2.09526 0.00004 -0.00015 0.00033 0.00018 2.09544 A2 2.09397 -0.00002 0.00007 -0.00017 -0.00009 2.09388 A3 2.09395 -0.00002 0.00008 -0.00016 -0.00008 2.09387 A4 2.07847 -0.00002 0.00013 -0.00025 -0.00011 2.07836 A5 2.12082 -0.00008 0.00023 -0.00068 -0.00045 2.12036 A6 2.08390 0.00010 -0.00036 0.00092 0.00056 2.08447 A7 2.16358 -0.00006 0.00031 -0.00066 -0.00035 2.16323 A8 2.08110 -0.00001 0.00029 -0.00029 0.00001 2.08110 A9 2.03850 0.00007 -0.00061 0.00096 0.00035 2.03885 A10 2.16362 -0.00006 0.00032 -0.00069 -0.00037 2.16325 A11 2.08109 -0.00001 0.00029 -0.00028 0.00001 2.08110 A12 2.03847 0.00007 -0.00061 0.00098 0.00037 2.03883 A13 2.07848 -0.00002 0.00014 -0.00026 -0.00012 2.07836 A14 2.12078 -0.00008 0.00022 -0.00066 -0.00044 2.12035 A15 2.08393 0.00010 -0.00036 0.00091 0.00055 2.08448 A16 2.15196 0.00001 -0.00072 0.00076 0.00005 2.15202 A17 2.06562 -0.00001 0.00036 -0.00039 -0.00003 2.06559 A18 2.06560 -0.00001 0.00036 -0.00038 -0.00002 2.06558 D1 -0.00039 0.00002 -0.00154 0.00195 0.00042 0.00003 D2 3.14016 0.00005 -0.00066 0.00190 0.00124 3.14140 D3 3.14039 0.00003 -0.00177 0.00294 0.00116 3.14156 D4 -0.00224 0.00006 -0.00089 0.00288 0.00199 -0.00025 D5 0.00037 -0.00002 0.00154 -0.00194 -0.00040 -0.00003 D6 -3.14016 -0.00005 0.00067 -0.00191 -0.00125 -3.14141 D7 -3.14041 -0.00003 0.00178 -0.00292 -0.00115 -3.14156 D8 0.00224 -0.00006 0.00090 -0.00289 -0.00199 0.00025 D9 3.14119 0.00003 0.00006 0.00068 0.00074 -3.14126 D10 0.00333 -0.00010 -0.00140 -0.00224 -0.00363 -0.00031 D11 0.00061 0.00000 -0.00080 0.00073 -0.00007 0.00054 D12 -3.13725 -0.00013 -0.00226 -0.00219 -0.00444 3.14150 D13 -0.00657 0.00020 0.00455 0.00264 0.00719 0.00062 D14 3.13504 0.00015 0.00566 0.00024 0.00590 3.14094 D15 3.13849 0.00007 0.00320 -0.00007 0.00313 -3.14157 D16 -0.00308 0.00003 0.00431 -0.00247 0.00184 -0.00125 D17 -3.14116 -0.00003 -0.00003 -0.00073 -0.00076 3.14126 D18 -0.00060 0.00000 0.00082 -0.00076 0.00007 -0.00054 D19 -0.00329 0.00010 0.00139 0.00221 0.00360 0.00031 D20 3.13727 0.00013 0.00224 0.00218 0.00442 -3.14149 D21 0.00655 -0.00020 -0.00454 -0.00263 -0.00717 -0.00062 D22 -3.13506 -0.00015 -0.00565 -0.00022 -0.00588 -3.14094 D23 -3.13850 -0.00007 -0.00322 0.00010 -0.00312 3.14157 D24 0.00308 -0.00003 -0.00433 0.00250 -0.00183 0.00125 Item Value Threshold Converged? Maximum Force 0.000196 0.000015 NO RMS Force 0.000076 0.000010 NO Maximum Displacement 0.009284 0.000060 NO RMS Displacement 0.001789 0.000040 NO Predicted change in Energy=-3.986090D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.179039 0.805285 0.065288 2 6 0 3.576456 0.802114 0.004331 3 6 0 4.247104 2.006393 -0.117773 4 6 0 2.185577 3.196729 -0.119177 5 6 0 1.477748 2.013931 0.002900 6 1 0 1.638436 -0.130843 0.161013 7 1 0 4.142874 -0.120409 0.050762 8 1 0 5.325288 2.095485 -0.172150 9 1 0 1.723797 4.175025 -0.174606 10 1 0 0.395564 2.043304 0.048204 11 7 0 3.536233 3.155499 -0.175487 12 1 0 4.042813 4.032739 -0.264628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398749 0.000000 3 C 2.398554 1.383822 0.000000 4 C 2.398557 2.771999 2.380503 0.000000 5 C 1.398759 2.423443 2.771994 1.383812 0.000000 6 H 1.085242 2.156589 3.383880 3.383874 2.156589 7 H 2.171122 1.083529 2.136014 3.855295 3.414762 8 H 3.408794 2.182285 1.083225 3.327662 3.852384 9 H 3.408804 3.852387 3.327653 1.083225 2.182287 10 H 2.171121 3.414754 3.855290 2.136012 1.083530 11 N 2.724602 2.360587 1.352447 1.352459 2.360585 12 H 3.741519 3.275174 2.041906 2.041910 3.275167 6 7 8 9 10 6 H 0.000000 7 H 2.506885 0.000000 8 H 4.319770 2.521503 0.000000 9 H 4.319772 4.934925 4.158754 0.000000 10 H 2.506865 4.327123 4.934922 2.521523 0.000000 11 N 3.809844 3.339278 2.079509 2.079510 3.339284 12 H 4.826760 4.166308 2.325134 2.325120 4.166310 11 12 11 N 0.000000 12 H 1.016917 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 -1.415499 -0.000049 0.000033 2 6 0 -0.716802 1.211694 -0.000001 3 6 0 0.666854 1.190273 -0.000103 4 6 0 0.666938 -1.190230 -0.000104 5 6 0 -0.716707 -1.211748 -0.000002 6 1 0 -2.500741 -0.000097 0.000148 7 1 0 -1.234552 2.163520 -0.000151 8 1 0 1.285549 2.079427 0.000159 9 1 0 1.285712 -2.079327 0.000159 10 1 0 -1.234402 -2.163603 -0.000146 11 7 0 1.309102 0.000051 0.000196 12 1 0 2.326019 0.000083 -0.000472 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7830455 5.6654507 2.8618221 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 215.9867194194 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=27634622. SCF Done: E(RB3LYP) = -248.668060842 A.U. after 8 cycles Convg = 0.3569D-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 -0.000000224 0.000007926 -0.000006403 2 6 0.000005450 0.000009707 0.000019142 3 6 -0.000020571 0.000054837 -0.000063775 4 6 0.000068352 0.000013621 -0.000064678 5 6 0.000004283 0.000000738 0.000019492 6 1 0.000000762 0.000000127 0.000003977 7 1 -0.000024283 -0.000018611 -0.000005106 8 1 0.000011663 -0.000007821 0.000019750 9 1 -0.000014124 0.000005716 0.000019895 10 1 -0.000003854 -0.000029152 -0.000004926 11 7 -0.000007327 -0.000001092 0.000092992 12 1 -0.000020128 -0.000035995 -0.000030361 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092992 RMS 0.000029786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000038417 RMS 0.000014765 Search for a local minimum. Step number 6 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 3 4 5 6 DE= -3.95D-06 DEPred=-3.99D-06 R= 9.90D-01 SS= 1.41D+00 RLast= 1.68D-02 DXNew= 2.4000D+00 5.0302D-02 Trust test= 9.90D-01 RLast= 1.68D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.01550 0.01954 0.02049 0.02071 0.02137 Eigenvalues --- 0.02149 0.02155 0.02279 0.02950 0.15013 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16133 Eigenvalues --- 0.21845 0.22000 0.23525 0.33712 0.33718 Eigenvalues --- 0.33723 0.33732 0.34298 0.40681 0.42140 Eigenvalues --- 0.45741 0.46443 0.46463 0.46696 0.51633 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-3.13551617D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.97094 0.02152 0.00753 Iteration 1 RMS(Cart)= 0.00016140 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.64325 -0.00002 -0.00001 -0.00002 -0.00003 2.64322 R2 2.64327 -0.00003 -0.00001 -0.00003 -0.00004 2.64323 R3 2.05081 0.00000 -0.00001 0.00000 0.00000 2.05081 R4 2.61505 0.00002 -0.00001 0.00003 0.00002 2.61507 R5 2.04757 0.00000 0.00000 0.00001 0.00000 2.04758 R6 2.04700 0.00001 0.00000 0.00003 0.00003 2.04703 R7 2.55575 -0.00003 0.00001 -0.00004 -0.00003 2.55572 R8 2.61503 0.00002 -0.00001 0.00004 0.00003 2.61506 R9 2.04700 0.00001 0.00000 0.00003 0.00003 2.04703 R10 2.55578 -0.00003 0.00001 -0.00006 -0.00005 2.55573 R11 2.04757 0.00000 0.00000 0.00001 0.00000 2.04758 R12 1.92169 -0.00004 0.00000 -0.00006 -0.00005 1.92164 A1 2.09544 0.00000 -0.00001 0.00003 0.00002 2.09546 A2 2.09388 0.00000 0.00001 -0.00002 -0.00001 2.09387 A3 2.09387 0.00000 0.00001 -0.00001 0.00000 2.09386 A4 2.07836 0.00000 0.00001 -0.00002 -0.00001 2.07835 A5 2.12036 -0.00003 0.00002 -0.00021 -0.00019 2.12017 A6 2.08447 0.00003 -0.00003 0.00023 0.00020 2.08467 A7 2.16323 -0.00001 0.00002 -0.00008 -0.00006 2.16318 A8 2.08110 -0.00001 0.00001 -0.00002 -0.00001 2.08109 A9 2.03885 0.00001 -0.00003 0.00010 0.00007 2.03892 A10 2.16325 -0.00001 0.00002 -0.00009 -0.00007 2.16318 A11 2.08110 0.00000 0.00001 -0.00002 -0.00001 2.08109 A12 2.03883 0.00001 -0.00003 0.00011 0.00008 2.03891 A13 2.07836 0.00000 0.00001 -0.00002 -0.00001 2.07835 A14 2.12035 -0.00003 0.00002 -0.00020 -0.00018 2.12016 A15 2.08448 0.00003 -0.00003 0.00022 0.00020 2.08467 A16 2.15202 0.00001 -0.00003 0.00005 0.00002 2.15203 A17 2.06559 -0.00001 0.00001 -0.00003 -0.00001 2.06558 A18 2.06558 0.00000 0.00001 -0.00002 -0.00001 2.06557 D1 0.00003 0.00000 -0.00007 0.00000 -0.00006 -0.00003 D2 3.14140 0.00000 -0.00006 0.00018 0.00012 3.14153 D3 3.14156 0.00000 -0.00010 0.00010 0.00000 3.14156 D4 -0.00025 0.00000 -0.00009 0.00028 0.00019 -0.00007 D5 -0.00003 0.00000 0.00007 0.00000 0.00006 0.00003 D6 -3.14141 0.00000 0.00006 -0.00018 -0.00012 -3.14153 D7 -3.14156 0.00000 0.00010 -0.00010 0.00000 -3.14156 D8 0.00025 0.00000 0.00009 -0.00027 -0.00018 0.00007 D9 -3.14126 -0.00001 -0.00002 -0.00033 -0.00035 3.14157 D10 -0.00031 0.00001 0.00006 0.00021 0.00027 -0.00004 D11 0.00054 -0.00001 -0.00003 -0.00051 -0.00053 0.00001 D12 3.14150 0.00000 0.00005 0.00004 0.00009 3.14159 D13 0.00062 -0.00002 -0.00005 -0.00046 -0.00051 0.00011 D14 3.14094 0.00001 0.00003 0.00049 0.00052 3.14146 D15 -3.14157 0.00000 0.00002 0.00005 0.00007 -3.14149 D16 -0.00125 0.00002 0.00010 0.00100 0.00110 -0.00015 D17 3.14126 0.00001 0.00002 0.00033 0.00035 -3.14157 D18 -0.00054 0.00001 0.00003 0.00050 0.00053 -0.00001 D19 0.00031 -0.00001 -0.00006 -0.00022 -0.00027 0.00003 D20 -3.14149 0.00000 -0.00005 -0.00005 -0.00010 -3.14159 D21 -0.00062 0.00002 0.00005 0.00046 0.00051 -0.00011 D22 -3.14094 -0.00001 -0.00003 -0.00049 -0.00052 -3.14146 D23 3.14157 0.00000 -0.00002 -0.00005 -0.00007 3.14149 D24 0.00125 -0.00002 -0.00010 -0.00100 -0.00110 0.00015 Item Value Threshold Converged? Maximum Force 0.000038 0.000015 NO RMS Force 0.000015 0.000010 NO Maximum Displacement 0.000666 0.000060 NO RMS Displacement 0.000161 0.000040 NO Predicted change in Energy=-6.357074D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.179065 0.805333 0.065288 2 6 0 3.576465 0.802151 0.004331 3 6 0 4.247114 2.006433 -0.117850 4 6 0 2.185611 3.196759 -0.119257 5 6 0 1.477773 2.013954 0.002900 6 1 0 1.638470 -0.130791 0.161074 7 1 0 4.142695 -0.120496 0.050666 8 1 0 5.325333 2.095489 -0.171915 9 1 0 1.723774 4.175062 -0.174372 10 1 0 0.395578 2.043112 0.048111 11 7 0 3.536253 3.155536 -0.175316 12 1 0 4.042799 4.032710 -0.264980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398733 0.000000 3 C 2.398543 1.383834 0.000000 4 C 2.398545 2.771985 2.380478 0.000000 5 C 1.398738 2.423423 2.771982 1.383829 0.000000 6 H 1.085240 2.156566 3.383867 3.383865 2.156565 7 H 2.170994 1.083531 2.136149 3.855287 3.414669 8 H 3.408778 2.182275 1.083240 3.327675 3.852391 9 H 3.408783 3.852393 3.327671 1.083240 2.182276 10 H 2.170994 3.414666 3.855284 2.136149 1.083531 11 N 2.724574 2.360575 1.352428 1.352433 2.360574 12 H 3.741463 3.275135 2.041859 2.041861 3.275132 6 7 8 9 10 6 H 0.000000 7 H 2.506679 0.000000 8 H 4.319741 2.521660 0.000000 9 H 4.319742 4.934941 4.158829 0.000000 10 H 2.506669 4.326902 4.934940 2.521669 0.000000 11 N 3.809814 3.339345 2.079547 2.079547 3.339348 12 H 4.826703 4.166382 2.325162 2.325156 4.166383 11 12 11 N 0.000000 12 H 1.016889 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 -1.415474 -0.000030 0.000015 2 6 0 -0.716778 1.211695 -0.000007 3 6 0 0.666890 1.190252 -0.000011 4 6 0 0.666941 -1.190225 -0.000011 5 6 0 -0.716722 -1.211727 -0.000007 6 1 0 -2.500715 -0.000058 0.000052 7 1 0 -1.234706 2.163426 -0.000051 8 1 0 1.285555 2.079444 -0.000048 9 1 0 1.285652 -2.079385 -0.000049 10 1 0 -1.234615 -2.163477 -0.000051 11 7 0 1.309100 0.000030 0.000050 12 1 0 2.325989 0.000050 -0.000075 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7831761 5.6654516 2.8618543 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 215.9879108831 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=27634622. SCF Done: E(RB3LYP) = -248.668060914 A.U. after 6 cycles Convg = 0.3301D-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 -0.000000632 0.000003107 -0.000001788 2 6 0.000001730 0.000002797 0.000000510 3 6 0.000002191 0.000017670 -0.000005563 4 6 0.000018566 0.000012300 -0.000005734 5 6 0.000001206 -0.000001068 0.000000805 6 1 -0.000000180 -0.000000875 0.000001938 7 1 -0.000003905 -0.000003739 -0.000000848 8 1 -0.000000277 -0.000002206 -0.000000542 9 1 -0.000002407 -0.000001576 -0.000000539 10 1 -0.000001251 -0.000004701 -0.000000909 11 7 -0.000008281 -0.000009544 0.000017259 12 1 -0.000006760 -0.000012165 -0.000004587 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018566 RMS 0.000006769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000013457 RMS 0.000004079 Search for a local minimum. Step number 7 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 3 4 5 6 7 DE= -7.17D-08 DEPred=-6.36D-08 R= 1.13D+00 Trust test= 1.13D+00 RLast= 2.18D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.01542 0.01954 0.01963 0.02071 0.02103 Eigenvalues --- 0.02155 0.02156 0.02264 0.02946 0.14206 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16105 Eigenvalues --- 0.21842 0.22000 0.23475 0.33713 0.33722 Eigenvalues --- 0.33724 0.33764 0.34308 0.40531 0.42140 Eigenvalues --- 0.45409 0.46406 0.46453 0.46711 0.50419 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.17860 -0.16313 -0.01019 -0.00528 Iteration 1 RMS(Cart)= 0.00004068 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R2 2.64323 0.00000 0.00000 -0.00001 -0.00001 2.64322 R3 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R4 2.61507 0.00000 0.00001 -0.00001 0.00000 2.61507 R5 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R6 2.04703 0.00000 0.00001 -0.00001 0.00000 2.04702 R7 2.55572 -0.00001 -0.00001 -0.00002 -0.00003 2.55569 R8 2.61506 0.00000 0.00001 -0.00001 0.00001 2.61506 R9 2.04703 0.00000 0.00001 -0.00001 0.00000 2.04702 R10 2.55573 -0.00001 -0.00001 -0.00002 -0.00003 2.55569 R11 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R12 1.92164 -0.00001 -0.00001 -0.00001 -0.00002 1.92162 A1 2.09546 0.00000 0.00001 0.00000 0.00001 2.09547 A2 2.09387 0.00000 -0.00001 0.00000 -0.00001 2.09386 A3 2.09386 0.00000 0.00000 0.00000 0.00000 2.09386 A4 2.07835 0.00000 -0.00001 0.00000 -0.00001 2.07834 A5 2.12017 0.00000 -0.00005 0.00000 -0.00004 2.12013 A6 2.08467 0.00001 0.00005 0.00000 0.00005 2.08472 A7 2.16318 0.00000 -0.00002 0.00002 0.00000 2.16317 A8 2.08109 0.00000 -0.00001 -0.00001 -0.00002 2.08108 A9 2.03892 0.00000 0.00003 -0.00001 0.00002 2.03894 A10 2.16318 0.00000 -0.00003 0.00001 -0.00001 2.16317 A11 2.08109 0.00000 -0.00001 -0.00001 -0.00002 2.08107 A12 2.03891 0.00000 0.00003 -0.00001 0.00003 2.03894 A13 2.07835 0.00000 -0.00001 0.00000 -0.00001 2.07834 A14 2.12016 0.00000 -0.00005 0.00001 -0.00004 2.12012 A15 2.08467 0.00001 0.00005 0.00000 0.00005 2.08472 A16 2.15203 0.00001 0.00002 0.00002 0.00004 2.15207 A17 2.06558 -0.00001 -0.00001 -0.00001 -0.00002 2.06556 A18 2.06557 0.00000 -0.00001 -0.00001 -0.00002 2.06555 D1 -0.00003 0.00000 0.00003 0.00000 0.00004 0.00000 D2 3.14153 0.00000 0.00006 0.00003 0.00008 -3.14158 D3 3.14156 0.00000 0.00006 -0.00003 0.00003 3.14159 D4 -0.00007 0.00000 0.00009 -0.00001 0.00008 0.00001 D5 0.00003 0.00000 -0.00003 -0.00001 -0.00004 0.00000 D6 -3.14153 0.00000 -0.00006 -0.00003 -0.00008 3.14158 D7 -3.14156 0.00000 -0.00006 0.00003 -0.00003 -3.14159 D8 0.00007 0.00000 -0.00009 0.00001 -0.00008 -0.00001 D9 3.14157 0.00000 -0.00005 0.00008 0.00003 -3.14159 D10 -0.00004 0.00000 0.00003 0.00001 0.00004 0.00000 D11 0.00001 0.00000 -0.00008 0.00006 -0.00002 -0.00001 D12 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D13 0.00011 0.00000 -0.00009 -0.00003 -0.00012 -0.00001 D14 3.14146 0.00000 0.00005 0.00009 0.00013 3.14159 D15 -3.14149 0.00000 -0.00002 -0.00009 -0.00011 3.14158 D16 -0.00015 0.00000 0.00012 0.00002 0.00014 0.00000 D17 -3.14157 0.00000 0.00005 -0.00008 -0.00003 3.14159 D18 -0.00001 0.00000 0.00008 -0.00006 0.00001 0.00001 D19 0.00003 0.00000 -0.00003 -0.00001 -0.00004 0.00000 D20 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D21 -0.00011 0.00000 0.00009 0.00002 0.00012 0.00001 D22 -3.14146 0.00000 -0.00005 -0.00009 -0.00013 -3.14159 D23 3.14149 0.00000 0.00002 0.00009 0.00011 -3.14158 D24 0.00015 0.00000 -0.00012 -0.00002 -0.00014 0.00001 Item Value Threshold Converged? Maximum Force 0.000013 0.000015 YES RMS Force 0.000004 0.000010 YES Maximum Displacement 0.000163 0.000060 NO RMS Displacement 0.000041 0.000040 NO Predicted change in Energy=-3.070605D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.179075 0.805353 0.065308 2 6 0 3.576474 0.802162 0.004335 3 6 0 4.247122 2.006447 -0.117837 4 6 0 2.185621 3.196772 -0.119243 5 6 0 1.477778 2.013966 0.002903 6 1 0 1.638483 -0.130771 0.161118 7 1 0 4.142655 -0.120518 0.050611 8 1 0 5.325336 2.095496 -0.171939 9 1 0 1.723775 4.175066 -0.174396 10 1 0 0.395579 2.043070 0.048055 11 7 0 3.536248 3.155528 -0.175230 12 1 0 4.042784 4.032682 -0.265006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398733 0.000000 3 C 2.398538 1.383834 0.000000 4 C 2.398539 2.771986 2.380475 0.000000 5 C 1.398734 2.423427 2.771985 1.383833 0.000000 6 H 1.085240 2.156561 3.383860 3.383860 2.156561 7 H 2.170968 1.083531 2.136180 3.855288 3.414655 8 H 3.408771 2.182270 1.083237 3.327671 3.852392 9 H 3.408772 3.852392 3.327670 1.083237 2.182271 10 H 2.170968 3.414654 3.855288 2.136181 1.083531 11 N 2.724537 2.360550 1.352414 1.352415 2.360549 12 H 3.741413 3.275095 2.041823 2.041824 3.275095 6 7 8 9 10 6 H 0.000000 7 H 2.506631 0.000000 8 H 4.319731 2.521702 0.000000 9 H 4.319732 4.934942 4.158829 0.000000 10 H 2.506627 4.326858 4.934942 2.521705 0.000000 11 N 3.809777 3.339343 2.079547 2.079547 3.339344 12 H 4.826654 4.166372 2.325143 2.325142 4.166373 11 12 11 N 0.000000 12 H 1.016876 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 -1.415461 -0.000007 -0.000003 2 6 0 -0.716750 1.211710 -0.000001 3 6 0 0.666918 1.190240 0.000001 4 6 0 0.666929 -1.190234 0.000000 5 6 0 -0.716737 -1.211717 -0.000001 6 1 0 -2.500701 -0.000014 -0.000001 7 1 0 -1.234708 2.163424 0.000013 8 1 0 1.285594 2.079421 0.000007 9 1 0 1.285616 -2.079408 0.000007 10 1 0 -1.234688 -2.163435 0.000014 11 7 0 1.309076 0.000007 -0.000002 12 1 0 2.325953 0.000012 -0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7831850 5.6655364 2.8618781 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 215.9888214209 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=27634622. SCF Done: E(RB3LYP) = -248.668060917 A.U. after 5 cycles Convg = 0.8097D-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 0.000000026 0.000001357 -0.000000326 2 6 -0.000002318 -0.000000927 -0.000000498 3 6 0.000003273 0.000000122 -0.000000123 4 6 -0.000000263 0.000003388 -0.000000305 5 6 0.000000292 -0.000003722 -0.000000350 6 1 -0.000000321 -0.000000767 0.000000079 7 1 0.000000658 -0.000000663 0.000000643 8 1 0.000000996 -0.000000029 0.000000132 9 1 -0.000000706 0.000000811 0.000000168 10 1 -0.000000906 0.000000432 0.000000621 11 7 0.000000275 0.000001845 -0.000000185 12 1 -0.000001007 -0.000001848 0.000000144 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003722 RMS 0.000001274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000002790 RMS 0.000000839 Search for a local minimum. Step number 8 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 3 4 5 6 7 8 DE= -3.01D-09 DEPred=-3.07D-09 R= 9.80D-01 Trust test= 9.80D-01 RLast= 4.23D-04 DXMaxT set to 1.43D+00 ITU= 0 0 1 1 1 1 1 0 Eigenvalues --- 0.01492 0.01954 0.02015 0.02071 0.02155 Eigenvalues --- 0.02156 0.02190 0.02328 0.02933 0.14198 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16134 Eigenvalues --- 0.21673 0.22000 0.22896 0.33713 0.33721 Eigenvalues --- 0.33724 0.33752 0.34428 0.41354 0.42140 Eigenvalues --- 0.45729 0.46423 0.46458 0.47049 0.48934 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.89671 0.12536 -0.02019 -0.00122 -0.00066 Iteration 1 RMS(Cart)= 0.00000614 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R2 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R3 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R4 2.61507 0.00000 0.00000 0.00000 0.00000 2.61507 R5 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R6 2.04702 0.00000 0.00000 0.00000 0.00000 2.04702 R7 2.55569 0.00000 0.00000 0.00000 0.00000 2.55570 R8 2.61506 0.00000 0.00000 0.00000 0.00001 2.61507 R9 2.04702 0.00000 0.00000 0.00000 0.00000 2.04702 R10 2.55569 0.00000 0.00000 0.00000 0.00000 2.55570 R11 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R12 1.92162 0.00000 0.00000 0.00000 0.00000 1.92161 A1 2.09547 0.00000 0.00000 0.00000 0.00000 2.09547 A2 2.09386 0.00000 0.00000 0.00000 0.00000 2.09386 A3 2.09386 0.00000 0.00000 0.00000 0.00000 2.09386 A4 2.07834 0.00000 0.00000 0.00000 0.00000 2.07834 A5 2.12013 0.00000 0.00000 0.00000 0.00000 2.12013 A6 2.08472 0.00000 0.00000 0.00000 0.00000 2.08472 A7 2.16317 0.00000 0.00000 0.00000 0.00000 2.16317 A8 2.08108 0.00000 0.00000 -0.00001 0.00000 2.08107 A9 2.03894 0.00000 0.00000 0.00000 0.00000 2.03894 A10 2.16317 0.00000 0.00000 0.00000 0.00000 2.16317 A11 2.08107 0.00000 0.00000 0.00000 0.00000 2.08107 A12 2.03894 0.00000 0.00000 0.00000 0.00000 2.03894 A13 2.07834 0.00000 0.00000 0.00000 0.00000 2.07834 A14 2.12012 0.00000 0.00000 0.00000 0.00000 2.12012 A15 2.08472 0.00000 0.00000 0.00000 0.00000 2.08472 A16 2.15207 0.00000 0.00000 0.00001 0.00000 2.15208 A17 2.06556 0.00000 0.00000 0.00000 0.00000 2.06555 A18 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00001 -3.14159 D4 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14159 D7 -3.14159 0.00000 0.00000 0.00000 -0.00001 3.14159 D8 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D9 -3.14159 0.00000 -0.00001 0.00000 -0.00001 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 D12 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D13 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 -0.00001 0.00001 0.00000 3.14159 D15 3.14158 0.00000 0.00001 0.00000 0.00001 -3.14159 D16 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D17 3.14159 0.00000 0.00001 0.00000 0.00001 -3.14159 D18 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 -3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14159 D21 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D22 -3.14159 0.00000 0.00001 -0.00001 0.00000 -3.14159 D23 -3.14158 0.00000 -0.00001 0.00000 -0.00001 3.14159 D24 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.000003 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000019 0.000060 YES RMS Displacement 0.000006 0.000040 YES Predicted change in Energy=-7.105724D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3987 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3987 -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) 1.0835 -DE/DX = 0.0 ! ! R6 R(3,8) 1.0832 -DE/DX = 0.0 ! ! R7 R(3,11) 1.3524 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3838 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0832 -DE/DX = 0.0 ! ! R10 R(4,11) 1.3524 -DE/DX = 0.0 ! ! R11 R(5,10) 1.0835 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0169 -DE/DX = 0.0 ! ! A1 A(2,1,5) 120.0614 -DE/DX = 0.0 ! ! A2 A(2,1,6) 119.9694 -DE/DX = 0.0 ! ! A3 A(5,1,6) 119.9692 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.08 -DE/DX = 0.0 ! ! A5 A(1,2,7) 121.4743 -DE/DX = 0.0 ! ! A6 A(3,2,7) 119.4457 -DE/DX = 0.0 ! ! A7 A(2,3,8) 123.9406 -DE/DX = 0.0 ! ! A8 A(2,3,11) 119.2368 -DE/DX = 0.0 ! ! A9 A(8,3,11) 116.8226 -DE/DX = 0.0 ! ! A10 A(5,4,9) 123.9407 -DE/DX = 0.0 ! ! A11 A(5,4,11) 119.2368 -DE/DX = 0.0 ! ! A12 A(9,4,11) 116.8225 -DE/DX = 0.0 ! ! A13 A(1,5,4) 119.0801 -DE/DX = 0.0 ! ! A14 A(1,5,10) 121.4741 -DE/DX = 0.0 ! ! A15 A(4,5,10) 119.4458 -DE/DX = 0.0 ! ! A16 A(3,11,4) 123.3048 -DE/DX = 0.0 ! ! A17 A(3,11,12) 118.3476 -DE/DX = 0.0 ! ! A18 A(4,11,12) 118.3476 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 0.0002 -DE/DX = 0.0 ! ! D2 D(5,1,2,7) 180.001 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) -180.0002 -DE/DX = 0.0 ! ! D4 D(6,1,2,7) 0.0006 -DE/DX = 0.0 ! ! D5 D(2,1,5,4) -0.0002 -DE/DX = 0.0 ! ! D6 D(2,1,5,10) -180.001 -DE/DX = 0.0 ! ! D7 D(6,1,5,4) 180.0002 -DE/DX = 0.0 ! ! D8 D(6,1,5,10) -0.0006 -DE/DX = 0.0 ! ! D9 D(1,2,3,8) 180.0003 -DE/DX = 0.0 ! ! D10 D(1,2,3,11) 0.0001 -DE/DX = 0.0 ! ! D11 D(7,2,3,8) -0.0005 -DE/DX = 0.0 ! ! D12 D(7,2,3,11) -180.0007 -DE/DX = 0.0 ! ! D13 D(2,3,11,4) -0.0003 -DE/DX = 0.0 ! ! D14 D(2,3,11,12) 179.9999 -DE/DX = 0.0 ! ! D15 D(8,3,11,4) -180.0005 -DE/DX = 0.0 ! ! D16 D(8,3,11,12) -0.0003 -DE/DX = 0.0 ! ! D17 D(9,4,5,1) -180.0003 -DE/DX = 0.0 ! ! D18 D(9,4,5,10) 0.0005 -DE/DX = 0.0 ! ! D19 D(11,4,5,1) 0.0 -DE/DX = 0.0 ! ! D20 D(11,4,5,10) 180.0007 -DE/DX = 0.0 ! ! D21 D(5,4,11,3) 0.0003 -DE/DX = 0.0 ! ! D22 D(5,4,11,12) -179.9999 -DE/DX = 0.0 ! ! D23 D(9,4,11,3) 180.0006 -DE/DX = 0.0 ! ! D24 D(9,4,11,12) 0.0003 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.179075 0.805353 0.065308 2 6 0 3.576474 0.802162 0.004335 3 6 0 4.247122 2.006447 -0.117837 4 6 0 2.185621 3.196772 -0.119243 5 6 0 1.477778 2.013966 0.002903 6 1 0 1.638483 -0.130771 0.161118 7 1 0 4.142655 -0.120518 0.050611 8 1 0 5.325336 2.095496 -0.171939 9 1 0 1.723775 4.175066 -0.174396 10 1 0 0.395579 2.043070 0.048055 11 7 0 3.536248 3.155528 -0.175230 12 1 0 4.042784 4.032682 -0.265006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398733 0.000000 3 C 2.398538 1.383834 0.000000 4 C 2.398539 2.771986 2.380475 0.000000 5 C 1.398734 2.423427 2.771985 1.383833 0.000000 6 H 1.085240 2.156561 3.383860 3.383860 2.156561 7 H 2.170968 1.083531 2.136180 3.855288 3.414655 8 H 3.408771 2.182270 1.083237 3.327671 3.852392 9 H 3.408772 3.852392 3.327670 1.083237 2.182271 10 H 2.170968 3.414654 3.855288 2.136181 1.083531 11 N 2.724537 2.360550 1.352414 1.352415 2.360549 12 H 3.741413 3.275095 2.041823 2.041824 3.275095 6 7 8 9 10 6 H 0.000000 7 H 2.506631 0.000000 8 H 4.319731 2.521702 0.000000 9 H 4.319732 4.934942 4.158829 0.000000 10 H 2.506627 4.326858 4.934942 2.521705 0.000000 11 N 3.809777 3.339343 2.079547 2.079547 3.339344 12 H 4.826654 4.166372 2.325143 2.325142 4.166373 11 12 11 N 0.000000 12 H 1.016876 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 -1.415461 -0.000007 -0.000003 2 6 0 -0.716750 1.211710 -0.000001 3 6 0 0.666918 1.190240 0.000001 4 6 0 0.666929 -1.190234 0.000000 5 6 0 -0.716737 -1.211717 -0.000001 6 1 0 -2.500701 -0.000014 -0.000001 7 1 0 -1.234708 2.163424 0.000013 8 1 0 1.285594 2.079421 0.000007 9 1 0 1.285616 -2.079408 0.000007 10 1 0 -1.234688 -2.163435 0.000014 11 7 0 1.309076 0.000007 -0.000002 12 1 0 2.325953 0.000012 -0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7831850 5.6655364 2.8618781 ********************************************************************** 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 -- -0.65086 -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 0.40258 0.41022 0.43120 Alpha virt. eigenvalues -- 0.45704 0.49004 0.59052 0.60566 0.61128 Alpha virt. eigenvalues -- 0.62264 0.63202 0.64884 0.70353 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 1.22934 1.27444 Alpha virt. eigenvalues -- 1.49193 1.52415 1.55290 1.67957 1.68148 Alpha virt. eigenvalues -- 1.74584 1.75803 1.76379 1.76529 1.77670 Alpha virt. eigenvalues -- 1.81692 1.87590 1.91155 2.06878 2.08232 Alpha virt. eigenvalues -- 2.13638 2.15860 2.16469 2.19600 2.20174 Alpha virt. eigenvalues -- 2.20811 2.22522 2.22923 2.26428 2.26479 Alpha virt. eigenvalues -- 2.27923 2.36176 2.39382 2.39821 2.45313 Alpha virt. eigenvalues -- 2.57584 2.60413 2.61735 2.83153 2.85810 Alpha virt. eigenvalues -- 2.90814 3.03118 3.03178 3.04320 3.17194 Alpha virt. eigenvalues -- 3.28334 3.32209 3.75444 3.86415 3.94837 Alpha virt. eigenvalues -- 3.98238 4.13668 4.22312 4.57601 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.757782 0.514059 -0.034422 -0.034422 0.514058 0.381149 2 C 0.514059 4.781443 0.544373 -0.035866 -0.018861 -0.034069 3 C -0.034422 0.544373 4.712179 -0.053537 -0.035866 0.004486 4 C -0.034422 -0.035866 -0.053537 4.712179 0.544374 0.004486 5 C 0.514058 -0.018861 -0.035866 0.544374 4.781443 -0.034069 6 H 0.381149 -0.034069 0.004486 0.004486 -0.034069 0.496743 7 H -0.026778 0.384663 -0.034451 0.000292 0.003884 -0.004567 8 H 0.003233 -0.024918 0.382042 0.003086 0.000146 -0.000107 9 H 0.003233 0.000146 0.003086 0.382042 -0.024918 -0.000107 10 H -0.026778 0.003884 0.000292 -0.034451 0.384663 -0.004567 11 N -0.042681 -0.013199 0.360818 0.360818 -0.013199 -0.000012 12 H -0.000051 0.003909 -0.027770 -0.027770 0.003909 0.000013 7 8 9 10 11 12 1 C -0.026778 0.003233 0.003233 -0.026778 -0.042681 -0.000051 2 C 0.384663 -0.024918 0.000146 0.003884 -0.013199 0.003909 3 C -0.034451 0.382042 0.003086 0.000292 0.360818 -0.027770 4 C 0.000292 0.003086 0.382042 -0.034451 0.360818 -0.027770 5 C 0.003884 0.000146 -0.024918 0.384663 -0.013199 0.003909 6 H -0.004567 -0.000107 -0.000107 -0.004567 -0.000012 0.000013 7 H 0.487327 -0.003077 0.000009 -0.000109 0.003384 -0.000105 8 H -0.003077 0.473725 -0.000135 0.000009 -0.040621 -0.004808 9 H 0.000009 -0.000135 0.473725 -0.003077 -0.040621 -0.004808 10 H -0.000109 0.000009 -0.003077 0.487327 0.003384 -0.000105 11 N 0.003384 -0.040621 -0.040621 0.003384 6.537350 0.357177 12 H -0.000105 -0.004808 -0.004808 -0.000105 0.357177 0.358365 Mulliken atomic charges: 1 1 C -0.008381 2 C -0.105564 3 C 0.178769 4 C 0.178769 5 C -0.105564 6 H 0.190622 7 H 0.189527 8 H 0.211424 9 H 0.211424 10 H 0.189527 11 N -0.472598 12 H 0.342045 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.182240 2 C 0.083963 3 C 0.390194 4 C 0.390193 5 C 0.083963 11 N -0.130553 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 433.1664 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= -16.7605 YY= -20.5271 ZZ= -35.4044 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.4702 YY= 3.7036 ZZ= -11.1737 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 13.2120 YYY= 0.0001 ZZZ= 0.0000 XYY= 2.8373 XXY= 0.0000 XXZ= 0.0000 XZZ= 1.7580 YZZ= 0.0000 YYZ= 0.0002 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -173.6007 YYYY= -204.4165 ZZZZ= -34.0052 XXXY= 0.0001 XXXZ= -0.0001 YYYX= 0.0001 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -64.6868 XXZZ= -51.4859 YYZZ= -53.7598 XXYZ= 0.0000 YYXZ= -0.0001 ZZXY= 0.0000 N-N= 2.159888214209D+02 E-N=-9.985009258521D+02 KE= 2.461911457625D+02 1\1\GINC-CX1-15-36-2\FOpt\RB3LYP\6-31G(d,p)\C5H6N1(1+)\SCAN-USER-1\20- Nov-2012\0\\# opt=tight freq b3lyp/6-31g(d,p) geom=connectivity integr al=grid=ultrafine\\pyridinium opt+freq\\1,1\C,2.1790748019,0.805352588 7,0.0653083997\C,3.5764744642,0.8021615339,0.0043347435\C,4.2471216093 ,2.0064465568,-0.1178370506\C,2.1856212108,3.1967720351,-0.119242787\C ,1.4777778488,2.0139657982,0.0029031675\H,1.6384828695,-0.1307712107,0 .1611175964\H,4.1426553638,-0.1205182232,0.0506106483\H,5.3253361593,2 .0954960476,-0.1719391285\H,1.7237751067,4.1750662716,-0.1743957412\H, 0.3955789622,2.0430703713,0.0480550179\N,3.5362477075,3.1555278523,-0. 1752300748\H,4.0427837359,4.0326818883,-0.2650055014\\Version=EM64L-G0 9RevC.01\State=1-A\HF=-248.6680609\RMSD=8.097e-09\RMSF=1.274e-06\Dipol e=0.3669343,0.6354066,-0.0650428\Quadrupole=3.4273132,4.772038,-8.1993 512,1.1662453,-0.603923,-1.0588589\PG=C01 [X(C5H6N1)]\\@ IT IS BY EATING THE LIGHT OF A STAR THAT WE EXIST, IN THE FINAL ANALYSIS, JUST AS IT IS BY PERCEIVING THE LIGHT OF STARS THAT WE DEFINE THE WORLD AROUND US. -- GILBERT GROSVENOR Job cpu time: 0 days 0 hours 12 minutes 46.6 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 20 16:59:15 2012. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/7=10,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/7=10,10=4,30=1/3; 99//99; Structure from the checkpoint file: chk.chk ------------------- pyridinium opt+freq ------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.1790748019,0.8053525887,0.0653083997 C,0,3.5764744642,0.8021615339,0.0043347435 C,0,4.2471216093,2.0064465568,-0.1178370506 C,0,2.1856212108,3.1967720351,-0.119242787 C,0,1.4777778488,2.0139657982,0.0029031675 H,0,1.6384828695,-0.1307712107,0.1611175964 H,0,4.1426553638,-0.1205182232,0.0506106483 H,0,5.3253361593,2.0954960476,-0.1719391285 H,0,1.7237751067,4.1750662716,-0.1743957412 H,0,0.3955789622,2.0430703713,0.0480550179 N,0,3.5362477075,3.1555278523,-0.1752300748 H,0,4.0427837359,4.0326818883,-0.2650055014 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3987 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.3987 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.0852 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3838 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.0835 calculate D2E/DX2 analytically ! ! R6 R(3,8) 1.0832 calculate D2E/DX2 analytically ! ! R7 R(3,11) 1.3524 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3838 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.0832 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.3524 calculate D2E/DX2 analytically ! ! R11 R(5,10) 1.0835 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.0169 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 120.0614 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 119.9694 calculate D2E/DX2 analytically ! ! A3 A(5,1,6) 119.9692 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.08 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 121.4743 calculate D2E/DX2 analytically ! ! A6 A(3,2,7) 119.4457 calculate D2E/DX2 analytically ! ! A7 A(2,3,8) 123.9406 calculate D2E/DX2 analytically ! ! A8 A(2,3,11) 119.2368 calculate D2E/DX2 analytically ! ! A9 A(8,3,11) 116.8226 calculate D2E/DX2 analytically ! ! A10 A(5,4,9) 123.9407 calculate D2E/DX2 analytically ! ! A11 A(5,4,11) 119.2368 calculate D2E/DX2 analytically ! ! A12 A(9,4,11) 116.8225 calculate D2E/DX2 analytically ! ! A13 A(1,5,4) 119.0801 calculate D2E/DX2 analytically ! ! A14 A(1,5,10) 121.4741 calculate D2E/DX2 analytically ! ! A15 A(4,5,10) 119.4458 calculate D2E/DX2 analytically ! ! A16 A(3,11,4) 123.3048 calculate D2E/DX2 analytically ! ! A17 A(3,11,12) 118.3476 calculate D2E/DX2 analytically ! ! A18 A(4,11,12) 118.3476 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 0.0002 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,7) -179.999 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,3) 179.9998 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,7) 0.0006 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,4) -0.0002 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,10) 179.999 calculate D2E/DX2 analytically ! ! D7 D(6,1,5,4) -179.9998 calculate D2E/DX2 analytically ! ! D8 D(6,1,5,10) -0.0006 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,8) -179.9997 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,11) 0.0001 calculate D2E/DX2 analytically ! ! D11 D(7,2,3,8) -0.0005 calculate D2E/DX2 analytically ! ! D12 D(7,2,3,11) 179.9993 calculate D2E/DX2 analytically ! ! D13 D(2,3,11,4) -0.0003 calculate D2E/DX2 analytically ! ! D14 D(2,3,11,12) 179.9999 calculate D2E/DX2 analytically ! ! D15 D(8,3,11,4) 179.9995 calculate D2E/DX2 analytically ! ! D16 D(8,3,11,12) -0.0003 calculate D2E/DX2 analytically ! ! D17 D(9,4,5,1) 179.9997 calculate D2E/DX2 analytically ! ! D18 D(9,4,5,10) 0.0005 calculate D2E/DX2 analytically ! ! D19 D(11,4,5,1) 0.0 calculate D2E/DX2 analytically ! ! D20 D(11,4,5,10) -179.9993 calculate D2E/DX2 analytically ! ! D21 D(5,4,11,3) 0.0003 calculate D2E/DX2 analytically ! ! D22 D(5,4,11,12) -179.9999 calculate D2E/DX2 analytically ! ! D23 D(9,4,11,3) -179.9994 calculate D2E/DX2 analytically ! ! D24 D(9,4,11,12) 0.0003 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.179075 0.805353 0.065308 2 6 0 3.576474 0.802162 0.004335 3 6 0 4.247122 2.006447 -0.117837 4 6 0 2.185621 3.196772 -0.119243 5 6 0 1.477778 2.013966 0.002903 6 1 0 1.638483 -0.130771 0.161118 7 1 0 4.142655 -0.120518 0.050611 8 1 0 5.325336 2.095496 -0.171939 9 1 0 1.723775 4.175066 -0.174396 10 1 0 0.395579 2.043070 0.048055 11 7 0 3.536248 3.155528 -0.175230 12 1 0 4.042784 4.032682 -0.265006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398733 0.000000 3 C 2.398538 1.383834 0.000000 4 C 2.398539 2.771986 2.380475 0.000000 5 C 1.398734 2.423427 2.771985 1.383833 0.000000 6 H 1.085240 2.156561 3.383860 3.383860 2.156561 7 H 2.170968 1.083531 2.136180 3.855288 3.414655 8 H 3.408771 2.182270 1.083237 3.327671 3.852392 9 H 3.408772 3.852392 3.327670 1.083237 2.182271 10 H 2.170968 3.414654 3.855288 2.136181 1.083531 11 N 2.724537 2.360550 1.352414 1.352415 2.360549 12 H 3.741413 3.275095 2.041823 2.041824 3.275095 6 7 8 9 10 6 H 0.000000 7 H 2.506631 0.000000 8 H 4.319731 2.521702 0.000000 9 H 4.319732 4.934942 4.158829 0.000000 10 H 2.506627 4.326858 4.934942 2.521705 0.000000 11 N 3.809777 3.339343 2.079547 2.079547 3.339344 12 H 4.826654 4.166372 2.325143 2.325142 4.166373 11 12 11 N 0.000000 12 H 1.016876 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 -1.415461 -0.000007 -0.000003 2 6 0 -0.716750 1.211710 -0.000001 3 6 0 0.666918 1.190240 0.000001 4 6 0 0.666929 -1.190234 0.000000 5 6 0 -0.716737 -1.211717 -0.000001 6 1 0 -2.500701 -0.000014 -0.000001 7 1 0 -1.234708 2.163424 0.000013 8 1 0 1.285594 2.079421 0.000007 9 1 0 1.285616 -2.079408 0.000007 10 1 0 -1.234688 -2.163435 0.000014 11 7 0 1.309076 0.000007 -0.000002 12 1 0 2.325953 0.000012 -0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7831850 5.6655364 2.8618781 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 215.9888214209 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 checkpoint file: chk.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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=27634622. SCF Done: E(RB3LYP) = -248.668060917 A.U. after 1 cycles Convg = 0.5703D-08 -V/T = 2.0101 Range of M.O.s used for correlation: 1 120 NBasis= 120 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 120 NOA= 21 NOB= 21 NVA= 99 NVB= 99 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=27182135. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=5. 36 vectors produced by pass 0 Test12= 5.33D-15 2.56D-09 XBig12= 8.12D+01 6.78D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 5.33D-15 2.56D-09 XBig12= 1.18D+01 8.99D-01. 36 vectors produced by pass 2 Test12= 5.33D-15 2.56D-09 XBig12= 8.90D-02 6.57D-02. 36 vectors produced by pass 3 Test12= 5.33D-15 2.56D-09 XBig12= 1.02D-04 1.69D-03. 36 vectors produced by pass 4 Test12= 5.33D-15 2.56D-09 XBig12= 6.51D-08 5.99D-05. 23 vectors produced by pass 5 Test12= 5.33D-15 2.56D-09 XBig12= 4.36D-11 2.04D-06. 3 vectors produced by pass 6 Test12= 5.33D-15 2.56D-09 XBig12= 2.18D-14 3.31D-08. Inverted reduced A of dimension 206 with in-core refinement. Isotropic polarizability for W= 0.000000 49.06 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** 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 -- -0.65086 -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 0.40258 0.41022 0.43120 Alpha virt. eigenvalues -- 0.45704 0.49004 0.59052 0.60566 0.61128 Alpha virt. eigenvalues -- 0.62264 0.63202 0.64884 0.70353 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 1.22934 1.27444 Alpha virt. eigenvalues -- 1.49193 1.52415 1.55290 1.67957 1.68148 Alpha virt. eigenvalues -- 1.74584 1.75803 1.76379 1.76529 1.77670 Alpha virt. eigenvalues -- 1.81692 1.87590 1.91155 2.06878 2.08232 Alpha virt. eigenvalues -- 2.13638 2.15860 2.16469 2.19600 2.20174 Alpha virt. eigenvalues -- 2.20811 2.22522 2.22923 2.26428 2.26479 Alpha virt. eigenvalues -- 2.27923 2.36176 2.39382 2.39821 2.45313 Alpha virt. eigenvalues -- 2.57584 2.60413 2.61735 2.83153 2.85810 Alpha virt. eigenvalues -- 2.90814 3.03118 3.03178 3.04320 3.17194 Alpha virt. eigenvalues -- 3.28334 3.32209 3.75444 3.86415 3.94837 Alpha virt. eigenvalues -- 3.98238 4.13668 4.22312 4.57601 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.757783 0.514059 -0.034422 -0.034422 0.514058 0.381148 2 C 0.514059 4.781443 0.544373 -0.035866 -0.018861 -0.034069 3 C -0.034422 0.544373 4.712178 -0.053537 -0.035866 0.004486 4 C -0.034422 -0.035866 -0.053537 4.712178 0.544374 0.004486 5 C 0.514058 -0.018861 -0.035866 0.544374 4.781443 -0.034069 6 H 0.381148 -0.034069 0.004486 0.004486 -0.034069 0.496743 7 H -0.026778 0.384663 -0.034451 0.000292 0.003884 -0.004567 8 H 0.003233 -0.024918 0.382042 0.003086 0.000146 -0.000107 9 H 0.003233 0.000146 0.003086 0.382042 -0.024918 -0.000107 10 H -0.026778 0.003884 0.000292 -0.034451 0.384663 -0.004567 11 N -0.042681 -0.013199 0.360818 0.360818 -0.013199 -0.000012 12 H -0.000051 0.003909 -0.027770 -0.027770 0.003909 0.000013 7 8 9 10 11 12 1 C -0.026778 0.003233 0.003233 -0.026778 -0.042681 -0.000051 2 C 0.384663 -0.024918 0.000146 0.003884 -0.013199 0.003909 3 C -0.034451 0.382042 0.003086 0.000292 0.360818 -0.027770 4 C 0.000292 0.003086 0.382042 -0.034451 0.360818 -0.027770 5 C 0.003884 0.000146 -0.024918 0.384663 -0.013199 0.003909 6 H -0.004567 -0.000107 -0.000107 -0.004567 -0.000012 0.000013 7 H 0.487327 -0.003077 0.000009 -0.000109 0.003384 -0.000105 8 H -0.003077 0.473725 -0.000135 0.000009 -0.040621 -0.004808 9 H 0.000009 -0.000135 0.473725 -0.003077 -0.040621 -0.004808 10 H -0.000109 0.000009 -0.003077 0.487327 0.003384 -0.000105 11 N 0.003384 -0.040621 -0.040621 0.003384 6.537351 0.357177 12 H -0.000105 -0.004808 -0.004808 -0.000105 0.357177 0.358365 Mulliken atomic charges: 1 1 C -0.008383 2 C -0.105564 3 C 0.178770 4 C 0.178770 5 C -0.105564 6 H 0.190622 7 H 0.189527 8 H 0.211424 9 H 0.211424 10 H 0.189527 11 N -0.472599 12 H 0.342045 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.182239 2 C 0.083963 3 C 0.390194 4 C 0.390194 5 C 0.083963 11 N -0.130554 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 APT atomic charges: 1 1 C 0.203269 2 C -0.103735 3 C 0.165111 4 C 0.165110 5 C -0.103734 6 H 0.103513 7 H 0.112769 8 H 0.123617 9 H 0.123617 10 H 0.112769 11 N -0.201880 12 H 0.299574 Sum of APT charges= 1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.306782 2 C 0.009034 3 C 0.288728 4 C 0.288727 5 C 0.009035 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 N 0.097694 12 H 0.000000 Sum of APT charges= 1.00000 Electronic spatial extent (au): = 433.1664 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= -16.7605 YY= -20.5271 ZZ= -35.4044 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.4702 YY= 3.7036 ZZ= -11.1737 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 13.2120 YYY= 0.0001 ZZZ= 0.0000 XYY= 2.8373 XXY= 0.0000 XXZ= 0.0000 XZZ= 1.7580 YZZ= 0.0000 YYZ= 0.0002 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -173.6007 YYYY= -204.4165 ZZZZ= -34.0052 XXXY= 0.0001 XXXZ= -0.0001 YYYX= 0.0001 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -64.6868 XXZZ= -51.4859 YYZZ= -53.7598 XXYZ= 0.0000 YYXZ= -0.0001 ZZXY= 0.0000 N-N= 2.159888214209D+02 E-N=-9.985009257725D+02 KE= 2.461911458778D+02 Exact polarizability: 62.431 0.000 64.523 0.000 0.000 20.227 Approx polarizability: 107.320 0.000 108.846 0.000 0.000 30.181 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -9.4678 -3.2446 -0.7134 -0.0009 -0.0008 0.0005 Low frequencies --- 391.9004 404.3357 620.1999 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 391.9004 404.3357 620.1999 Red. masses -- 2.9458 2.7461 6.2544 Frc consts -- 0.2666 0.2645 1.4174 IR Inten -- 0.9879 0.0000 0.0146 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.25 0.00 0.00 0.00 0.39 0.00 0.00 2 6 0.00 0.00 -0.14 0.00 0.00 0.20 0.03 0.23 0.00 3 6 0.00 0.00 -0.11 0.00 0.00 -0.19 -0.03 0.20 0.00 4 6 0.00 0.00 -0.11 0.00 0.00 0.19 -0.03 -0.20 0.00 5 6 0.00 0.00 -0.14 0.00 0.00 -0.20 0.03 -0.23 0.00 6 1 0.00 0.00 0.61 0.00 0.00 0.00 0.39 0.00 0.00 7 1 0.00 0.00 -0.29 0.00 0.00 0.40 -0.25 0.08 0.00 8 1 0.00 0.00 -0.20 0.00 0.00 -0.51 0.25 0.01 0.00 9 1 0.00 0.00 -0.20 0.00 0.00 0.51 0.25 -0.01 0.00 10 1 0.00 0.00 -0.29 0.00 0.00 -0.40 -0.25 -0.08 0.00 11 7 0.00 0.00 0.21 0.00 0.00 0.00 -0.34 0.00 0.00 12 1 0.00 0.00 0.46 0.00 0.00 0.00 -0.35 0.00 0.00 4 5 6 A A A Frequencies -- 645.1568 676.7372 747.6911 Red. masses -- 6.2044 1.7578 1.5815 Frc consts -- 1.5215 0.4743 0.5209 IR Inten -- 0.2823 89.6646 82.3365 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.17 0.00 0.00 0.00 0.05 0.00 0.00 0.11 2 6 0.23 -0.23 0.00 0.00 0.00 -0.11 0.00 0.00 -0.06 3 6 0.22 0.23 0.00 0.00 0.00 0.08 0.00 0.00 0.12 4 6 -0.22 0.23 0.00 0.00 0.00 0.08 0.00 0.00 0.12 5 6 -0.23 -0.23 0.00 0.00 0.00 -0.11 0.00 0.00 -0.06 6 1 0.00 0.22 0.00 0.00 0.00 0.49 0.00 0.00 -0.17 7 1 0.05 -0.34 0.00 0.00 0.00 0.16 0.00 0.00 -0.51 8 1 0.13 0.30 0.00 0.00 0.00 0.54 0.00 0.00 -0.16 9 1 -0.13 0.30 0.00 0.00 0.00 0.54 0.00 0.00 -0.16 10 1 -0.05 -0.34 0.00 0.00 0.00 0.16 0.00 0.00 -0.51 11 7 0.00 0.15 0.00 0.00 0.00 -0.15 0.00 0.00 -0.05 12 1 0.00 -0.19 0.00 0.00 0.00 0.27 0.00 0.00 -0.59 7 8 9 A A A Frequencies -- 854.0724 882.7784 991.8968 Red. masses -- 1.2254 1.2603 1.2780 Frc consts -- 0.5266 0.5787 0.7408 IR Inten -- 10.7800 0.0000 1.5299 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.06 2 6 0.00 0.00 -0.05 0.00 0.00 0.05 0.00 0.00 0.03 3 6 0.00 0.00 0.00 0.00 0.00 0.09 0.00 0.00 -0.09 4 6 0.00 0.00 0.00 0.00 0.00 -0.09 0.00 0.00 -0.09 5 6 0.00 0.00 -0.05 0.00 0.00 -0.05 0.00 0.00 0.03 6 1 0.00 0.00 0.39 0.00 0.00 0.00 0.00 0.00 -0.34 7 1 0.00 0.00 0.33 0.00 0.00 -0.46 0.00 0.00 -0.19 8 1 0.00 0.00 0.00 0.00 0.00 -0.53 0.00 0.00 0.58 9 1 0.00 0.00 0.00 0.00 0.00 0.53 0.00 0.00 0.58 10 1 0.00 0.00 0.33 0.00 0.00 0.46 0.00 0.00 -0.19 11 7 0.00 0.00 0.10 0.00 0.00 0.00 0.00 0.00 0.05 12 1 0.00 0.00 -0.78 0.00 0.00 0.00 0.00 0.00 -0.33 10 11 12 A A A Frequencies -- 1005.6642 1022.4406 1047.8070 Red. masses -- 1.3862 6.1856 4.2382 Frc consts -- 0.8260 3.8098 2.7416 IR Inten -- 0.0000 3.6544 0.4356 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.11 0.00 0.00 0.35 0.00 0.00 2 6 0.00 0.00 -0.10 0.18 -0.32 0.00 -0.06 0.00 0.00 3 6 0.00 0.00 0.08 -0.03 -0.13 0.00 -0.17 -0.19 0.00 4 6 0.00 0.00 -0.08 -0.03 0.13 0.00 -0.17 0.19 0.00 5 6 0.00 0.00 0.10 0.18 0.32 0.00 -0.06 0.00 0.00 6 1 0.00 0.00 0.00 0.13 0.00 0.00 0.37 0.00 0.00 7 1 0.00 0.00 0.55 0.24 -0.32 0.00 -0.25 -0.11 0.00 8 1 0.00 0.00 -0.43 0.01 -0.19 0.00 -0.45 -0.02 0.00 9 1 0.00 0.00 0.43 0.01 0.19 0.00 -0.45 0.02 0.00 10 1 0.00 0.00 -0.55 0.24 0.32 0.00 -0.25 0.11 0.00 11 7 0.00 0.00 0.00 -0.36 0.00 0.00 0.16 0.00 0.00 12 1 0.00 0.00 0.00 -0.39 0.00 0.00 0.17 0.00 0.00 13 14 15 A A A Frequencies -- 1052.2520 1082.1881 1087.1622 Red. masses -- 1.3586 1.9512 1.7370 Frc consts -- 0.8863 1.3463 1.2096 IR Inten -- 0.4124 2.7416 4.2187 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.14 -0.04 0.00 0.00 0.00 -0.10 0.00 2 6 0.00 0.00 0.08 0.02 0.13 0.00 -0.07 0.08 0.00 3 6 0.00 0.00 -0.01 -0.02 -0.15 0.00 0.08 0.08 0.00 4 6 0.00 0.00 -0.01 -0.02 0.15 0.00 -0.08 0.08 0.00 5 6 0.00 0.00 0.08 0.02 -0.13 0.00 0.07 0.08 0.00 6 1 0.00 0.00 0.75 -0.05 0.00 0.00 0.00 -0.56 0.00 7 1 0.00 0.00 -0.44 0.45 0.37 0.00 -0.32 -0.04 0.00 8 1 0.00 0.00 0.10 0.17 -0.30 0.00 0.35 -0.10 0.00 9 1 0.00 0.00 0.10 0.17 0.30 0.00 -0.35 -0.10 0.00 10 1 0.00 0.00 -0.44 0.45 -0.37 0.00 0.32 -0.04 0.00 11 7 0.00 0.00 -0.01 -0.06 0.00 0.00 0.00 -0.09 0.00 12 1 0.00 0.00 -0.04 -0.06 0.00 0.00 0.00 -0.38 0.00 16 17 18 A A A Frequencies -- 1199.7304 1228.7253 1299.8003 Red. masses -- 1.0923 1.1875 1.3931 Frc consts -- 0.9263 1.0563 1.3867 IR Inten -- 2.7160 1.7790 3.1798 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 2 6 -0.03 -0.02 0.00 -0.05 0.00 0.00 0.02 0.02 0.00 3 6 0.01 -0.01 0.00 0.05 -0.06 0.00 -0.05 0.06 0.00 4 6 -0.01 -0.01 0.00 0.05 0.06 0.00 0.05 0.06 0.00 5 6 0.03 -0.02 0.00 -0.05 0.00 0.00 -0.02 0.02 0.00 6 1 0.00 0.65 0.00 0.00 0.00 0.00 0.00 0.19 0.00 7 1 -0.45 -0.25 0.00 -0.40 -0.19 0.00 -0.04 -0.01 0.00 8 1 0.12 -0.08 0.00 0.43 -0.33 0.00 -0.40 0.30 0.00 9 1 -0.12 -0.08 0.00 0.43 0.33 0.00 0.40 0.30 0.00 10 1 0.45 -0.25 0.00 -0.40 0.19 0.00 0.04 -0.01 0.00 11 7 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.13 0.00 12 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.65 0.00 19 20 21 A A A Frequencies -- 1374.0806 1416.0891 1523.6647 Red. masses -- 2.6457 1.4778 1.9693 Frc consts -- 2.9432 1.7460 2.6936 IR Inten -- 10.6704 3.0796 21.0699 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.19 0.00 0.00 0.02 0.00 -0.10 0.00 0.00 2 6 -0.10 -0.05 0.00 0.13 0.05 0.00 0.11 0.10 0.00 3 6 0.17 -0.10 0.00 -0.02 -0.02 0.00 0.07 -0.10 0.00 4 6 -0.17 -0.10 0.00 0.02 -0.02 0.00 0.07 0.10 0.00 5 6 0.10 -0.05 0.00 -0.13 0.05 0.00 0.11 -0.10 0.00 6 1 0.00 -0.44 0.00 0.00 -0.45 0.00 -0.12 0.00 0.00 7 1 -0.15 -0.07 0.00 -0.38 -0.23 0.00 -0.44 -0.19 0.00 8 1 -0.40 0.31 0.00 -0.21 0.10 0.00 -0.41 0.22 0.00 9 1 0.40 0.31 0.00 0.21 0.10 0.00 -0.41 -0.22 0.00 10 1 0.15 -0.07 0.00 0.38 -0.23 0.00 -0.44 0.19 0.00 11 7 0.00 0.11 0.00 0.00 -0.05 0.00 -0.07 0.00 0.00 12 1 0.00 -0.31 0.00 0.00 0.49 0.00 -0.08 0.00 0.00 22 23 24 A A A Frequencies -- 1580.2421 1656.6318 1676.5522 Red. masses -- 2.0672 3.4726 4.7929 Frc consts -- 3.0415 5.6151 7.9375 IR Inten -- 47.8926 31.8322 33.7926 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.20 0.00 0.00 0.22 0.00 0.12 0.00 0.00 2 6 0.06 -0.08 0.00 -0.10 -0.13 0.00 -0.26 -0.05 0.00 3 6 -0.13 0.02 0.00 0.01 0.14 0.00 0.28 -0.09 0.00 4 6 0.13 0.02 0.00 -0.01 0.14 0.00 0.28 0.09 0.00 5 6 -0.06 -0.08 0.00 0.10 -0.13 0.00 -0.26 0.05 0.00 6 1 0.00 -0.48 0.00 0.00 -0.23 0.00 0.15 0.00 0.00 7 1 -0.04 -0.16 0.00 0.20 0.02 0.00 0.19 0.22 0.00 8 1 0.25 -0.26 0.00 0.07 0.13 0.00 -0.31 0.35 0.00 9 1 -0.25 -0.26 0.00 -0.07 0.13 0.00 -0.31 -0.35 0.00 10 1 0.04 -0.16 0.00 -0.20 0.02 0.00 0.19 -0.22 0.00 11 7 0.00 0.07 0.00 0.00 -0.26 0.00 -0.13 0.00 0.00 12 1 0.00 -0.60 0.00 0.00 0.78 0.00 -0.14 0.00 0.00 25 26 27 A A A Frequencies -- 3223.3397 3240.1924 3241.7091 Red. masses -- 1.0920 1.0919 1.0950 Frc consts -- 6.6846 6.7541 6.7797 IR Inten -- 0.2995 0.9838 10.8569 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 2 6 0.01 -0.02 0.00 0.03 -0.05 0.00 0.02 -0.05 0.00 3 6 0.00 0.00 0.00 0.01 0.02 0.00 0.02 0.03 0.00 4 6 0.00 0.00 0.00 -0.01 0.02 0.00 0.02 -0.03 0.00 5 6 0.01 0.02 0.00 -0.03 -0.05 0.00 0.02 0.05 0.00 6 1 0.93 0.00 0.00 0.00 0.00 0.00 -0.33 0.00 0.00 7 1 -0.12 0.21 0.00 -0.30 0.55 0.00 -0.27 0.50 0.00 8 1 -0.03 -0.05 0.00 -0.18 -0.26 0.00 -0.20 -0.28 0.00 9 1 -0.03 0.05 0.00 0.18 -0.26 0.00 -0.20 0.28 0.00 10 1 -0.12 -0.21 0.00 0.30 0.55 0.00 -0.27 -0.50 0.00 11 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 28 29 30 A A A Frequencies -- 3252.4465 3253.8019 3569.7736 Red. masses -- 1.0982 1.1006 1.0806 Frc consts -- 6.8449 6.8653 8.1132 IR Inten -- 20.2794 0.3920 158.4665 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 2 6 0.02 -0.02 0.00 0.02 -0.03 0.00 0.00 0.00 0.00 3 6 -0.03 -0.05 0.00 -0.03 -0.05 0.00 0.00 0.00 0.00 4 6 0.03 -0.05 0.00 -0.03 0.05 0.00 0.00 0.00 0.00 5 6 -0.02 -0.02 0.00 0.02 0.03 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 -0.10 0.00 0.00 0.00 0.00 0.00 7 1 -0.15 0.27 0.00 -0.17 0.30 0.00 0.00 0.00 0.00 8 1 0.36 0.52 0.00 0.35 0.50 0.00 -0.01 -0.01 0.00 9 1 -0.36 0.52 0.00 0.35 -0.50 0.00 -0.01 0.01 0.00 10 1 0.15 0.27 0.00 -0.17 -0.30 0.00 0.00 0.00 0.00 11 7 0.00 0.00 0.00 0.00 0.00 0.00 0.07 0.00 0.00 12 1 0.00 -0.01 0.00 -0.02 0.00 0.00 -1.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 7 and mass 14.00307 Atom 12 has atomic number 1 and mass 1.00783 Molecular mass: 80.05002 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 312.06700 318.54728 630.61428 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.27755 0.27190 0.13735 Rotational constants (GHZ): 5.78319 5.66554 2.86188 Zero-point vibrational energy 270649.5 (Joules/Mol) 64.68678 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 563.86 581.75 892.33 928.24 973.67 (Kelvin) 1075.76 1228.82 1270.12 1427.12 1446.92 1471.06 1507.56 1513.95 1557.03 1564.18 1726.14 1767.86 1870.12 1976.99 2037.43 2192.21 2273.61 2383.52 2412.18 4637.66 4661.91 4664.09 4679.54 4681.49 5136.10 Zero-point correction= 0.103085 (Hartree/Particle) Thermal correction to Energy= 0.107457 Thermal correction to Enthalpy= 0.108402 Thermal correction to Gibbs Free Energy= 0.075585 Sum of electronic and zero-point Energies= -248.564976 Sum of electronic and thermal Energies= -248.560603 Sum of electronic and thermal Enthalpies= -248.559659 Sum of electronic and thermal Free Energies= -248.592476 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 67.431 16.854 69.069 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 25.642 Vibrational 65.653 10.893 4.372 Vibration 1 0.759 1.487 0.993 Vibration 2 0.770 1.461 0.947 Vibration 3 0.980 0.989 0.416 Q Log10(Q) Ln(Q) Total Bot 0.171194D-34 -34.766510 -80.052848 Total V=0 0.445835D+13 12.649174 29.125799 Vib (Bot) 0.678505D-47 -47.168447 -108.609363 Vib (Bot) 1 0.457480D+00 -0.339628 -0.782022 Vib (Bot) 2 0.439410D+00 -0.357131 -0.822323 Vib (Bot) 3 0.235746D+00 -0.627555 -1.444998 Vib (V=0) 0.176700D+01 0.247237 0.569285 Vib (V=0) 1 0.117771D+01 0.071038 0.163570 Vib (V=0) 2 0.116564D+01 0.066566 0.153273 Vib (V=0) 3 0.105279D+01 0.022342 0.051443 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281512D+08 7.449497 17.153102 Rotational 0.896271D+05 4.952439 11.403413 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000006 0.000001358 -0.000000316 2 6 -0.000002132 -0.000000862 -0.000000513 3 6 0.000003286 0.000000106 -0.000000119 4 6 -0.000000266 0.000003376 -0.000000300 5 6 0.000000274 -0.000003508 -0.000000368 6 1 -0.000000367 -0.000000849 0.000000091 7 1 0.000000644 -0.000000682 0.000000642 8 1 0.000000949 -0.000000033 0.000000132 9 1 -0.000000674 0.000000749 0.000000170 10 1 -0.000000906 0.000000407 0.000000621 11 7 0.000000194 0.000001797 -0.000000180 12 1 -0.000001009 -0.000001859 0.000000142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003508 RMS 0.000001244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000002689 RMS 0.000000826 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.01518 0.01633 0.01713 0.02349 0.02427 Eigenvalues --- 0.02570 0.02867 0.03028 0.03099 0.11052 Eigenvalues --- 0.11566 0.12302 0.12546 0.13065 0.13480 Eigenvalues --- 0.19359 0.20481 0.21606 0.30547 0.36561 Eigenvalues --- 0.36912 0.36996 0.37118 0.37119 0.42499 Eigenvalues --- 0.43397 0.45293 0.48652 0.49783 0.54022 Angle between quadratic step and forces= 60.48 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000587 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R2 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R3 2.05081 0.00000 0.00000 0.00000 0.00000 2.05081 R4 2.61507 0.00000 0.00000 0.00000 0.00000 2.61507 R5 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R6 2.04702 0.00000 0.00000 0.00000 0.00000 2.04702 R7 2.55569 0.00000 0.00000 0.00001 0.00001 2.55570 R8 2.61506 0.00000 0.00000 0.00001 0.00001 2.61507 R9 2.04702 0.00000 0.00000 0.00000 0.00000 2.04702 R10 2.55569 0.00000 0.00000 0.00000 0.00000 2.55570 R11 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R12 1.92162 0.00000 0.00000 0.00000 0.00000 1.92161 A1 2.09547 0.00000 0.00000 0.00000 0.00000 2.09547 A2 2.09386 0.00000 0.00000 0.00000 0.00000 2.09386 A3 2.09386 0.00000 0.00000 0.00000 0.00000 2.09386 A4 2.07834 0.00000 0.00000 0.00000 0.00000 2.07834 A5 2.12013 0.00000 0.00000 0.00000 0.00000 2.12013 A6 2.08472 0.00000 0.00000 0.00000 0.00000 2.08472 A7 2.16317 0.00000 0.00000 0.00000 0.00000 2.16317 A8 2.08108 0.00000 0.00000 -0.00001 -0.00001 2.08107 A9 2.03894 0.00000 0.00000 0.00000 0.00000 2.03894 A10 2.16317 0.00000 0.00000 0.00000 0.00000 2.16317 A11 2.08107 0.00000 0.00000 0.00000 0.00000 2.08107 A12 2.03894 0.00000 0.00000 0.00000 0.00000 2.03894 A13 2.07834 0.00000 0.00000 0.00000 0.00000 2.07834 A14 2.12012 0.00000 0.00000 0.00000 0.00000 2.12013 A15 2.08472 0.00000 0.00000 0.00000 0.00000 2.08472 A16 2.15207 0.00000 0.00000 0.00001 0.00001 2.15208 A17 2.06556 0.00000 0.00000 0.00000 0.00000 2.06555 A18 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14159 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D9 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D12 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D13 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00001 0.00001 -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 -3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14159 D21 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D22 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D23 -3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14159 D24 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.000003 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000020 0.000060 YES RMS Displacement 0.000006 0.000040 YES Predicted change in Energy=-6.782434D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3987 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3987 -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) 1.0835 -DE/DX = 0.0 ! ! R6 R(3,8) 1.0832 -DE/DX = 0.0 ! ! R7 R(3,11) 1.3524 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3838 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0832 -DE/DX = 0.0 ! ! R10 R(4,11) 1.3524 -DE/DX = 0.0 ! ! R11 R(5,10) 1.0835 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0169 -DE/DX = 0.0 ! ! A1 A(2,1,5) 120.0614 -DE/DX = 0.0 ! ! A2 A(2,1,6) 119.9694 -DE/DX = 0.0 ! ! A3 A(5,1,6) 119.9692 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.08 -DE/DX = 0.0 ! ! A5 A(1,2,7) 121.4743 -DE/DX = 0.0 ! ! A6 A(3,2,7) 119.4457 -DE/DX = 0.0 ! ! A7 A(2,3,8) 123.9406 -DE/DX = 0.0 ! ! A8 A(2,3,11) 119.2368 -DE/DX = 0.0 ! ! A9 A(8,3,11) 116.8226 -DE/DX = 0.0 ! ! A10 A(5,4,9) 123.9407 -DE/DX = 0.0 ! ! A11 A(5,4,11) 119.2368 -DE/DX = 0.0 ! ! A12 A(9,4,11) 116.8225 -DE/DX = 0.0 ! ! A13 A(1,5,4) 119.0801 -DE/DX = 0.0 ! ! A14 A(1,5,10) 121.4741 -DE/DX = 0.0 ! ! A15 A(4,5,10) 119.4458 -DE/DX = 0.0 ! ! A16 A(3,11,4) 123.3048 -DE/DX = 0.0 ! ! A17 A(3,11,12) 118.3476 -DE/DX = 0.0 ! ! A18 A(4,11,12) 118.3476 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 0.0002 -DE/DX = 0.0 ! ! D2 D(5,1,2,7) 180.001 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 179.9998 -DE/DX = 0.0 ! ! D4 D(6,1,2,7) 0.0006 -DE/DX = 0.0 ! ! D5 D(2,1,5,4) -0.0002 -DE/DX = 0.0 ! ! D6 D(2,1,5,10) -180.001 -DE/DX = 0.0 ! ! D7 D(6,1,5,4) 180.0002 -DE/DX = 0.0 ! ! D8 D(6,1,5,10) -0.0006 -DE/DX = 0.0 ! ! D9 D(1,2,3,8) 180.0003 -DE/DX = 0.0 ! ! D10 D(1,2,3,11) 0.0001 -DE/DX = 0.0 ! ! D11 D(7,2,3,8) -0.0005 -DE/DX = 0.0 ! ! D12 D(7,2,3,11) -180.0007 -DE/DX = 0.0 ! ! D13 D(2,3,11,4) -0.0003 -DE/DX = 0.0 ! ! D14 D(2,3,11,12) 179.9999 -DE/DX = 0.0 ! ! D15 D(8,3,11,4) -180.0005 -DE/DX = 0.0 ! ! D16 D(8,3,11,12) -0.0003 -DE/DX = 0.0 ! ! D17 D(9,4,5,1) -180.0003 -DE/DX = 0.0 ! ! D18 D(9,4,5,10) 0.0005 -DE/DX = 0.0 ! ! D19 D(11,4,5,1) 0.0 -DE/DX = 0.0 ! ! D20 D(11,4,5,10) 180.0007 -DE/DX = 0.0 ! ! D21 D(5,4,11,3) 0.0003 -DE/DX = 0.0 ! ! D22 D(5,4,11,12) -179.9999 -DE/DX = 0.0 ! ! D23 D(9,4,11,3) 180.0006 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 10 minutes 45.4 seconds. File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 20 17:00:37 2012.