Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/71675/Gau-8163.inp -scrdir=/home/scan-user-1/run/71675/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 8164. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 7-Feb-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3808335.cx1b/rwf ------------------------------------------ # opt b3lyp/3-21g nosymm geom=connectivity ------------------------------------------ 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=5,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=5,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- NC5H6_321G_AVC -------------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C -0.65891 0.42636 0. C 0.73625 0.42636 0. C 1.43378 1.63411 0. C -0.6587 2.84254 -0.00168 C -1.3563 1.63433 -0.00068 H -1.20867 -0.52596 0.00045 H 1.28575 -0.52616 0.00132 H 2.53346 1.63419 0.00063 H 1.28633 3.79476 -0.00126 H -1.20882 3.79482 -0.00263 H -2.4559 1.63452 -0.00086 N 0.73613 2.84262 -0.0012 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(3,12) 1.3954 estimate D2E/DX2 ! ! R8 R(4,5) 1.3951 estimate D2E/DX2 ! ! R9 R(4,10) 1.0998 estimate D2E/DX2 ! ! R10 R(4,12) 1.3948 estimate D2E/DX2 ! ! R11 R(5,11) 1.0996 estimate D2E/DX2 ! ! R12 R(9,12) 1.0997 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(2,3,12) 119.9942 estimate D2E/DX2 ! ! A9 A(8,3,12) 119.993 estimate D2E/DX2 ! ! A10 A(5,4,10) 119.984 estimate D2E/DX2 ! ! A11 A(5,4,12) 120.0047 estimate D2E/DX2 ! ! A12 A(10,4,12) 120.0113 estimate D2E/DX2 ! ! A13 A(1,5,4) 120.0 estimate D2E/DX2 ! ! A14 A(1,5,11) 120.008 estimate D2E/DX2 ! ! A15 A(4,5,11) 119.992 estimate D2E/DX2 ! ! A16 A(3,12,4) 119.994 estimate D2E/DX2 ! ! A17 A(3,12,9) 119.9811 estimate D2E/DX2 ! ! A18 A(4,12,9) 120.0249 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(2,1,5,11) 179.9892 estimate D2E/DX2 ! ! D7 D(6,1,5,4) -179.9798 estimate D2E/DX2 ! ! D8 D(6,1,5,11) -0.0056 estimate D2E/DX2 ! ! D9 D(1,2,3,8) 179.9619 estimate D2E/DX2 ! ! D10 D(1,2,3,12) -0.0568 estimate D2E/DX2 ! ! D11 D(7,2,3,8) 0.041 estimate D2E/DX2 ! ! D12 D(7,2,3,12) -179.9777 estimate D2E/DX2 ! ! D13 D(2,3,12,4) 0.0341 estimate D2E/DX2 ! ! D14 D(2,3,12,9) -179.9964 estimate D2E/DX2 ! ! D15 D(8,3,12,4) -179.9846 estimate D2E/DX2 ! ! D16 D(8,3,12,9) -0.0151 estimate D2E/DX2 ! ! D17 D(10,4,5,1) 179.975 estimate D2E/DX2 ! ! D18 D(10,4,5,11) 0.0007 estimate D2E/DX2 ! ! D19 D(12,4,5,1) -0.0376 estimate D2E/DX2 ! ! D20 D(12,4,5,11) 179.9881 estimate D2E/DX2 ! ! D21 D(5,4,12,3) 0.0131 estimate D2E/DX2 ! ! D22 D(5,4,12,9) -179.9563 estimate D2E/DX2 ! ! D23 D(10,4,12,3) -179.9995 estimate D2E/DX2 ! ! D24 D(10,4,12,9) 0.0311 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 64 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.658915 0.426357 0.000000 2 6 0 0.736245 0.426357 0.000000 3 6 0 1.433783 1.634108 0.000000 4 6 0 -0.658696 2.842539 -0.001678 5 6 0 -1.356297 1.634333 -0.000682 6 1 0 -1.208674 -0.525960 0.000450 7 1 0 1.285753 -0.526156 0.001315 8 1 0 2.533463 1.634188 0.000634 9 1 0 1.286329 3.794760 -0.001258 10 1 0 -1.208818 3.794820 -0.002631 11 1 0 -2.455901 1.634516 -0.000862 12 7 0 0.736129 2.842617 -0.001199 --------------------------------------------------------------------- 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 3.889745 3.413024 2.165678 2.165606 3.413344 10 H 3.413055 3.889707 3.413506 1.099761 2.165516 11 H 2.165365 3.413128 3.889684 2.165471 1.099604 12 N 2.790065 2.416260 1.395427 1.394825 2.416236 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 4.989355 4.320917 2.494678 0.000000 10 H 4.320781 4.989362 4.321228 2.495147 0.000000 11 H 2.494641 4.320704 4.989364 4.320988 2.494420 12 N 3.889675 3.413316 2.165806 1.099680 2.165528 11 12 11 H 0.000000 12 N 3.412999 0.000000 Symmetry turned off by external request. Stoichiometry C5H6N(1+) Framework group C1[X(C5H6N)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6862656 5.4533358 2.7836828 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 66 basis functions, 108 primitive gaussians, 66 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 212.7645161591 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 66 RedAO= T NBF= 66 NBsUse= 66 1.00D-06 NBFU= 66 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 2.43D+02 ExpMxC= 2.43D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=3461425. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -247.285021757 A.U. after 14 cycles Convg = 0.4103D-08 -V/T = 2.0111 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.57135 -10.40805 -10.40756 -10.35907 -10.35152 Alpha occ. eigenvalues -- -10.35128 -1.19939 -1.03165 -0.99032 -0.86607 Alpha occ. eigenvalues -- -0.85613 -0.78388 -0.71664 -0.69856 -0.66890 Alpha occ. eigenvalues -- -0.65465 -0.63313 -0.57895 -0.57840 -0.51281 Alpha occ. eigenvalues -- -0.48112 Alpha virt. eigenvalues -- -0.26307 -0.21921 -0.13702 -0.07507 -0.06243 Alpha virt. eigenvalues -- -0.04226 -0.03462 0.00499 0.02799 0.06351 Alpha virt. eigenvalues -- 0.08605 0.11071 0.12043 0.29492 0.30009 Alpha virt. eigenvalues -- 0.46087 0.47271 0.47439 0.49268 0.53516 Alpha virt. eigenvalues -- 0.56159 0.56926 0.57429 0.61663 0.62126 Alpha virt. eigenvalues -- 0.64540 0.66098 0.75899 0.78865 0.79304 Alpha virt. eigenvalues -- 0.88326 0.89756 0.92298 1.01283 1.04822 Alpha virt. eigenvalues -- 1.15488 1.16623 1.24443 1.25756 1.36470 Alpha virt. eigenvalues -- 1.40559 1.54251 1.67809 1.80177 2.60443 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.182977 0.401124 -0.090087 -0.090129 0.401221 0.379798 2 C 0.401124 5.156311 0.462485 -0.013428 -0.079352 -0.030474 3 C -0.090087 0.462485 4.950569 -0.079648 -0.013449 0.002636 4 C -0.090129 -0.013428 -0.079648 4.950254 0.462301 0.002637 5 C 0.401221 -0.079352 -0.013449 0.462301 5.156413 -0.030490 6 H 0.379798 -0.030474 0.002636 0.002637 -0.030490 0.391842 7 H -0.029839 0.379778 -0.029099 -0.000070 0.003135 -0.002660 8 H 0.003202 -0.030483 0.367177 0.001934 -0.000298 -0.000029 9 H -0.000348 0.002438 -0.023041 -0.023026 0.002438 0.000002 10 H 0.003203 -0.000298 0.001936 0.367157 -0.030482 -0.000029 11 H -0.029836 0.003133 -0.000069 -0.029095 0.379788 -0.002659 12 N -0.030000 -0.031063 0.283741 0.283782 -0.031049 -0.000051 7 8 9 10 11 12 1 C -0.029839 0.003202 -0.000348 0.003203 -0.029836 -0.030000 2 C 0.379778 -0.030483 0.002438 -0.000298 0.003133 -0.031063 3 C -0.029099 0.367177 -0.023041 0.001936 -0.000069 0.283741 4 C -0.000070 0.001934 -0.023026 0.367157 -0.029095 0.283782 5 C 0.003135 -0.000298 0.002438 -0.030482 0.379788 -0.031049 6 H -0.002660 -0.000029 0.000002 -0.000029 -0.002659 -0.000051 7 H 0.394226 -0.002387 -0.000031 0.000001 -0.000028 0.001855 8 H -0.002387 0.376734 -0.001880 -0.000016 0.000001 -0.028712 9 H -0.000031 -0.001880 0.324157 -0.001884 -0.000031 0.313270 10 H 0.000001 -0.000016 -0.001884 0.376749 -0.002387 -0.028738 11 H -0.000028 0.000001 -0.000031 -0.002387 0.394216 0.001856 12 N 0.001855 -0.028712 0.313270 -0.028738 0.001856 6.954849 Mulliken atomic charges: 1 1 C -0.101285 2 C -0.220170 3 C 0.166849 4 C 0.167330 5 C -0.220175 6 H 0.289476 7 H 0.285119 8 H 0.314758 9 H 0.407936 10 H 0.314789 11 H 0.285112 12 N -0.689740 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.188192 2 C 0.064950 3 C 0.481607 4 C 0.482119 5 C 0.064937 12 N -0.281804 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 855.5573 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2575 Y= 9.7075 Z= -0.0023 Tot= 9.7886 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.1074 YY= 1.8745 ZZ= -37.0704 XY= 4.0064 XZ= 0.0056 YZ= -0.0170 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0063 YY= 19.9756 ZZ= -18.9693 XY= 4.0064 XZ= 0.0056 YZ= -0.0170 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.0635 YYY= -36.9799 ZZZ= 0.0630 XYY= 12.9940 XXY= -27.5225 XXZ= 0.0173 XZZ= -1.0635 YZZ= -59.9420 YYZ= -0.0413 XYZ= 0.0082 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -196.2885 YYYY= -315.0938 ZZZZ= -35.8786 XXXY= 8.4707 XXXZ= -0.0015 YYYX= 48.6304 YYYZ= -0.0736 ZZZX= -0.0324 ZZZY= 0.1812 XXYY= -98.7136 XXZZ= -55.9099 YYZZ= -151.8138 XXYZ= 0.0282 YYXZ= 0.0135 ZZXY= -0.8650 N-N= 2.127645161591D+02 E-N=-9.884855971305D+02 KE= 2.445725287660D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005757098 -0.010109252 -0.000020566 2 6 0.009115787 -0.002218048 0.000135163 3 6 -0.001679818 0.010197973 -0.000075514 4 6 0.009263923 0.003534920 0.000032664 5 6 -0.006356182 0.007087368 -0.000060981 6 1 0.005476249 0.009500737 0.000001680 7 1 -0.003283289 0.012201023 -0.000055039 8 1 -0.012447991 0.007221355 -0.000009349 9 1 -0.024797295 -0.042844288 -0.000010739 10 1 0.012501441 -0.007199279 0.000012434 11 1 0.012182205 0.003212480 0.000005609 12 7 0.005782067 0.009415011 0.000044638 ------------------------------------------------------------------- Cartesian Forces: Max 0.042844288 RMS 0.010469022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.049502905 RMS 0.010377807 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 --- 0.01756 0.01837 0.01937 0.01975 0.02074 Eigenvalues --- 0.02154 0.02155 0.02155 0.02156 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.33709 0.33718 Eigenvalues --- 0.33718 0.33720 0.33725 0.33726 0.42106 Eigenvalues --- 0.42123 0.46412 0.46453 0.46466 0.46497 RFO step: Lambda=-1.59808020D-02 EMin= 1.75624323D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04694238 RMS(Int)= 0.00079450 Iteration 2 RMS(Cart)= 0.00091793 RMS(Int)= 0.00009876 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00009876 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 0.00220 0.00000 0.00787 0.00772 2.64419 R2 2.63584 0.00228 0.00000 0.00804 0.00788 2.64373 R3 2.07796 -0.01097 0.00000 -0.03104 -0.03104 2.04692 R4 2.63562 -0.01126 0.00000 -0.02340 -0.02340 2.61223 R5 2.07805 -0.01221 0.00000 -0.03457 -0.03457 2.04348 R6 2.07809 -0.01245 0.00000 -0.03525 -0.03525 2.04285 R7 2.63697 -0.02978 0.00000 -0.06535 -0.06519 2.57178 R8 2.63643 -0.01147 0.00000 -0.02388 -0.02388 2.61255 R9 2.07825 -0.01249 0.00000 -0.03537 -0.03537 2.04288 R10 2.63584 -0.02951 0.00000 -0.06466 -0.06450 2.57133 R11 2.07795 -0.01218 0.00000 -0.03449 -0.03449 2.04346 R12 2.07809 -0.04950 0.00000 -0.14017 -0.14017 1.93792 A1 2.09437 -0.00445 0.00000 -0.00525 -0.00556 2.08881 A2 2.09435 0.00223 0.00000 0.00267 0.00283 2.09717 A3 2.09447 0.00222 0.00000 0.00258 0.00273 2.09720 A4 2.09455 -0.00382 0.00000 -0.00938 -0.00953 2.08501 A5 2.09406 0.00529 0.00000 0.02389 0.02397 2.11803 A6 2.09458 -0.00147 0.00000 -0.01451 -0.01444 2.08014 A7 2.09462 0.00781 0.00000 0.04735 0.04727 2.14189 A8 2.09429 -0.00062 0.00000 -0.00942 -0.00927 2.08503 A9 2.09427 -0.00719 0.00000 -0.03793 -0.03801 2.05627 A10 2.09411 0.00783 0.00000 0.04741 0.04734 2.14145 A11 2.09448 -0.00064 0.00000 -0.00951 -0.00935 2.08512 A12 2.09459 -0.00719 0.00000 -0.03790 -0.03798 2.05661 A13 2.09440 -0.00379 0.00000 -0.00927 -0.00942 2.08497 A14 2.09453 0.00524 0.00000 0.02362 0.02369 2.11823 A15 2.09426 -0.00144 0.00000 -0.01435 -0.01427 2.07998 A16 2.09429 0.01332 0.00000 0.04283 0.04313 2.13742 A17 2.09407 -0.00662 0.00000 -0.02122 -0.02137 2.07270 A18 2.09483 -0.00669 0.00000 -0.02161 -0.02176 2.07306 D1 0.00056 -0.00002 0.00000 -0.00046 -0.00046 0.00010 D2 3.14078 0.00002 0.00000 0.00055 0.00055 3.14133 D3 -3.14112 -0.00002 0.00000 -0.00042 -0.00042 -3.14154 D4 -0.00091 0.00002 0.00000 0.00059 0.00059 -0.00031 D5 0.00026 -0.00001 0.00000 -0.00021 -0.00021 0.00005 D6 3.14140 0.00000 0.00000 0.00016 0.00016 3.14157 D7 -3.14124 -0.00001 0.00000 -0.00025 -0.00025 -3.14149 D8 -0.00010 0.00000 0.00000 0.00012 0.00012 0.00002 D9 3.14093 0.00002 0.00000 0.00050 0.00049 3.14141 D10 -0.00099 0.00003 0.00000 0.00080 0.00080 -0.00020 D11 0.00072 -0.00002 0.00000 -0.00053 -0.00053 0.00018 D12 -3.14120 -0.00001 0.00000 -0.00024 -0.00023 -3.14143 D13 0.00060 -0.00001 0.00000 -0.00046 -0.00046 0.00013 D14 -3.14153 0.00000 0.00000 -0.00013 -0.00014 3.14152 D15 -3.14132 0.00000 0.00000 -0.00015 -0.00015 -3.14148 D16 -0.00026 0.00001 0.00000 0.00018 0.00017 -0.00009 D17 3.14116 0.00001 0.00000 0.00023 0.00022 3.14137 D18 0.00001 -0.00001 0.00000 -0.00015 -0.00015 -0.00014 D19 -0.00066 0.00002 0.00000 0.00054 0.00054 -0.00012 D20 3.14138 0.00000 0.00000 0.00016 0.00017 3.14155 D21 0.00023 -0.00001 0.00000 -0.00020 -0.00020 0.00003 D22 -3.14083 -0.00002 0.00000 -0.00052 -0.00053 -3.14136 D23 -3.14158 0.00001 0.00000 0.00012 0.00011 -3.14147 D24 0.00054 -0.00001 0.00000 -0.00020 -0.00021 0.00033 Item Value Threshold Converged? Maximum Force 0.049503 0.000450 NO RMS Force 0.010378 0.000300 NO Maximum Displacement 0.202318 0.001800 NO RMS Displacement 0.047000 0.001200 NO Predicted change in Energy=-8.373265D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.658697 0.426735 0.000044 2 6 0 0.740543 0.430565 0.000372 3 6 0 1.417150 1.635986 -0.000079 4 6 0 -0.648855 2.829003 -0.001488 5 6 0 -1.354745 1.640292 -0.000863 6 1 0 -1.200326 -0.511306 0.000441 7 1 0 1.305728 -0.491340 0.001312 8 1 0 2.496258 1.700392 0.000305 9 1 0 1.224460 3.687697 -0.001328 10 1 0 -1.132917 3.795616 -0.002396 11 1 0 -2.435715 1.669140 -0.001161 12 7 0 0.711521 2.799693 -0.001069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399245 0.000000 3 C 2.402380 1.382330 0.000000 4 C 2.402288 2.771810 2.385721 0.000000 5 C 1.399000 2.419436 2.771898 1.382503 0.000000 6 H 1.083182 2.157335 3.385564 3.385526 2.157132 7 H 2.168371 1.081362 2.130242 3.852931 3.409102 8 H 3.402344 2.166794 1.081029 3.341482 3.851472 9 H 3.765655 3.292885 2.060740 2.060744 3.293049 10 H 3.402094 3.851419 3.341684 1.081045 2.166710 11 H 2.168262 3.409206 3.853008 2.130294 1.081355 12 N 2.740151 2.369307 1.360929 1.360691 2.369318 6 7 8 9 10 6 H 0.000000 7 H 2.506134 0.000000 8 H 4.307707 2.494203 0.000000 9 H 4.848837 4.179828 2.359419 0.000000 10 H 4.307450 4.932038 4.190571 2.359847 0.000000 11 H 2.506099 4.320426 4.932072 4.179887 2.493829 12 N 3.823333 3.344247 2.096128 1.025504 2.096143 11 12 11 H 0.000000 12 N 3.344136 0.000000 Symmetry turned off by external request. Stoichiometry C5H6N(1+) Framework group C1[X(C5H6N)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7739623 5.6348347 2.8517751 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 66 basis functions, 108 primitive gaussians, 66 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 215.6083571964 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 66 RedAO= T NBF= 66 NBsUse= 66 1.00D-06 NBFU= 66 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 2.43D+02 ExpMxC= 2.43D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=3461411. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -247.293607877 A.U. after 13 cycles Convg = 0.2811D-08 -V/T = 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000079487 -0.000292315 -0.000007857 2 6 0.000665088 -0.002154474 0.000032503 3 6 0.000229187 0.000928587 -0.000009967 4 6 0.000459273 0.000618072 -0.000006626 5 6 -0.002158675 -0.000334625 -0.000010151 6 1 0.000137779 0.000245484 0.000003758 7 1 -0.000358224 -0.000082268 -0.000013525 8 1 -0.000205029 0.001060222 -0.000001493 9 1 -0.000759199 -0.001288263 -0.000007700 10 1 0.001044840 0.000360747 0.000007769 11 1 0.000104649 -0.000367889 0.000000104 12 7 0.000919797 0.001306721 0.000013185 ------------------------------------------------------------------- Cartesian Forces: Max 0.002158675 RMS 0.000726396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001762109 RMS 0.000585024 Search for a local minimum. Step number 2 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -8.59D-03 DEPred=-8.37D-03 R= 1.03D+00 SS= 1.41D+00 RLast= 2.17D-01 DXNew= 5.0454D-01 6.5207D-01 Trust test= 1.03D+00 RLast= 2.17D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01756 0.01832 0.01949 0.01986 0.02072 Eigenvalues --- 0.02154 0.02155 0.02155 0.02156 0.15799 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16110 Eigenvalues --- 0.21929 0.22000 0.22110 0.33653 0.33711 Eigenvalues --- 0.33719 0.33724 0.33725 0.34059 0.41687 Eigenvalues --- 0.42120 0.46348 0.46445 0.46462 0.47742 RFO step: Lambda=-5.81298297D-05 EMin= 1.75624277D-02 Quartic linear search produced a step of 0.02413. Iteration 1 RMS(Cart)= 0.00375086 RMS(Int)= 0.00001255 Iteration 2 RMS(Cart)= 0.00001270 RMS(Int)= 0.00000200 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000200 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64419 0.00091 0.00019 0.00196 0.00214 2.64633 R2 2.64373 0.00100 0.00019 0.00216 0.00235 2.64608 R3 2.04692 -0.00028 -0.00075 -0.00006 -0.00081 2.04611 R4 2.61223 0.00176 -0.00056 0.00445 0.00388 2.61611 R5 2.04348 -0.00012 -0.00083 0.00053 -0.00030 2.04318 R6 2.04285 -0.00014 -0.00085 0.00048 -0.00037 2.04247 R7 2.57178 -0.00056 -0.00157 0.00020 -0.00137 2.57042 R8 2.61255 0.00168 -0.00058 0.00428 0.00370 2.61625 R9 2.04288 -0.00015 -0.00085 0.00047 -0.00039 2.04249 R10 2.57133 -0.00042 -0.00156 0.00049 -0.00106 2.57027 R11 2.04346 -0.00011 -0.00083 0.00054 -0.00029 2.04317 R12 1.93792 -0.00150 -0.00338 -0.00094 -0.00432 1.93360 A1 2.08881 0.00048 -0.00013 0.00305 0.00291 2.09172 A2 2.09717 -0.00024 0.00007 -0.00151 -0.00143 2.09574 A3 2.09720 -0.00024 0.00007 -0.00154 -0.00147 2.09573 A4 2.08501 -0.00074 -0.00023 -0.00284 -0.00307 2.08194 A5 2.11803 0.00001 0.00058 -0.00145 -0.00087 2.11716 A6 2.08014 0.00072 -0.00035 0.00429 0.00394 2.08409 A7 2.14189 0.00095 0.00114 0.00506 0.00620 2.14809 A8 2.08503 0.00028 -0.00022 0.00123 0.00101 2.08604 A9 2.05627 -0.00123 -0.00092 -0.00629 -0.00721 2.04905 A10 2.14145 0.00099 0.00114 0.00529 0.00643 2.14788 A11 2.08512 0.00025 -0.00023 0.00110 0.00088 2.08600 A12 2.05661 -0.00124 -0.00092 -0.00639 -0.00731 2.04931 A13 2.08497 -0.00072 -0.00023 -0.00275 -0.00298 2.08200 A14 2.11823 -0.00001 0.00057 -0.00160 -0.00103 2.11720 A15 2.07998 0.00073 -0.00034 0.00435 0.00401 2.08399 A16 2.13742 0.00045 0.00104 0.00021 0.00126 2.13868 A17 2.07270 -0.00021 -0.00052 -0.00003 -0.00055 2.07215 A18 2.07306 -0.00024 -0.00053 -0.00018 -0.00071 2.07235 D1 0.00010 0.00000 -0.00001 -0.00011 -0.00012 -0.00002 D2 3.14133 0.00001 0.00001 0.00027 0.00029 -3.14157 D3 -3.14154 0.00000 -0.00001 -0.00007 -0.00008 3.14156 D4 -0.00031 0.00001 0.00001 0.00031 0.00032 0.00001 D5 0.00005 0.00000 0.00000 -0.00004 -0.00005 0.00001 D6 3.14157 0.00000 0.00000 0.00005 0.00006 -3.14156 D7 -3.14149 0.00000 -0.00001 -0.00008 -0.00008 -3.14157 D8 0.00002 0.00000 0.00000 0.00001 0.00002 0.00004 D9 3.14141 0.00000 0.00001 0.00020 0.00021 -3.14156 D10 -0.00020 0.00001 0.00002 0.00020 0.00022 0.00002 D11 0.00018 0.00000 -0.00001 -0.00018 -0.00019 -0.00001 D12 -3.14143 0.00000 -0.00001 -0.00017 -0.00018 3.14158 D13 0.00013 0.00000 -0.00001 -0.00014 -0.00015 -0.00002 D14 3.14152 0.00000 0.00000 0.00008 0.00008 -3.14159 D15 -3.14148 0.00000 0.00000 -0.00014 -0.00014 3.14156 D16 -0.00009 0.00000 0.00000 0.00008 0.00009 -0.00001 D17 3.14137 0.00000 0.00001 0.00019 0.00019 3.14157 D18 -0.00014 0.00000 0.00000 0.00010 0.00009 -0.00005 D19 -0.00012 0.00000 0.00001 0.00010 0.00012 0.00000 D20 3.14155 0.00000 0.00000 0.00001 0.00002 3.14157 D21 0.00003 0.00000 0.00000 -0.00001 -0.00002 0.00001 D22 -3.14136 -0.00001 -0.00001 -0.00023 -0.00025 3.14158 D23 -3.14147 0.00000 0.00000 -0.00009 -0.00009 -3.14156 D24 0.00033 -0.00001 -0.00001 -0.00032 -0.00032 0.00001 Item Value Threshold Converged? Maximum Force 0.001762 0.000450 NO RMS Force 0.000585 0.000300 NO Maximum Displacement 0.016648 0.001800 NO RMS Displacement 0.003750 0.001200 NO Predicted change in Energy=-3.577642D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.658907 0.426295 0.000062 2 6 0 0.741471 0.428078 0.000517 3 6 0 1.417139 1.636380 -0.000052 4 6 0 -0.648607 2.829235 -0.001471 5 6 0 -1.357324 1.639926 -0.000937 6 1 0 -1.200352 -0.511360 0.000469 7 1 0 1.304421 -0.495008 0.001265 8 1 0 2.495513 1.709201 0.000223 9 1 0 1.222936 3.685096 -0.001427 10 1 0 -1.124867 3.799488 -0.002266 11 1 0 -2.438207 1.666098 -0.001279 12 7 0 0.711188 2.799045 -0.001013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400379 0.000000 3 C 2.402972 1.384385 0.000000 4 C 2.402962 2.774505 2.385416 0.000000 5 C 1.400245 2.423534 2.774465 1.384462 0.000000 6 H 1.082756 2.157132 3.385859 3.385853 2.157005 7 H 2.168746 1.081203 2.134366 3.855504 3.412159 8 H 3.405322 2.172083 1.080830 3.337659 3.853460 9 H 3.763126 3.292413 2.057901 2.057953 3.292485 10 H 3.405225 3.853523 3.337790 1.080841 2.172038 11 H 2.168644 3.412191 3.855460 2.134375 1.081200 12 N 2.739909 2.371161 1.360205 1.360129 2.371138 6 7 8 9 10 6 H 0.000000 7 H 2.504826 0.000000 8 H 4.311648 2.505442 0.000000 9 H 4.845882 4.180899 2.350238 0.000000 10 H 4.311510 4.933979 4.180486 2.350588 0.000000 11 H 2.504717 4.321764 4.933908 4.180947 2.505238 12 N 3.822665 3.347045 2.090832 1.023217 2.090930 11 12 11 H 0.000000 12 N 3.346977 0.000000 Symmetry turned off by external request. Stoichiometry C5H6N(1+) Framework group C1[X(C5H6N)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7691098 5.6285831 2.8489901 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 66 basis functions, 108 primitive gaussians, 66 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 215.5244426591 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 66 RedAO= T NBF= 66 NBsUse= 66 1.00D-06 NBFU= 66 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=3461411. SCF Done: E(RB3LYP) = -247.293642866 A.U. after 9 cycles Convg = 0.3728D-08 -V/T = 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000237600 0.000332283 -0.000000165 2 6 0.000144641 0.000107023 -0.000003641 3 6 0.000166218 -0.000470287 0.000001664 4 6 -0.000596225 -0.000127462 -0.000000376 5 6 0.000030358 0.000261244 0.000002140 6 1 -0.000030429 -0.000041443 0.000000955 7 1 -0.000079244 0.000056076 0.000000866 8 1 0.000009609 0.000103590 0.000000810 9 1 0.000165243 0.000295480 0.000000028 10 1 0.000100511 0.000063907 0.000001204 11 1 0.000086296 -0.000050113 -0.000001589 12 7 -0.000234578 -0.000530298 -0.000001895 ------------------------------------------------------------------- Cartesian Forces: Max 0.000596225 RMS 0.000196275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000408850 RMS 0.000132209 Search for a local minimum. Step number 3 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.50D-05 DEPred=-3.58D-05 R= 9.78D-01 SS= 1.41D+00 RLast= 1.78D-02 DXNew= 8.4853D-01 5.3340D-02 Trust test= 9.78D-01 RLast= 1.78D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.01756 0.01831 0.01950 0.01988 0.02072 Eigenvalues --- 0.02154 0.02155 0.02155 0.02156 0.13950 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16133 Eigenvalues --- 0.20890 0.22000 0.22556 0.33703 0.33714 Eigenvalues --- 0.33723 0.33725 0.33810 0.35842 0.42130 Eigenvalues --- 0.42976 0.46431 0.46457 0.46768 0.51911 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.71032554D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.00922 -0.00922 Iteration 1 RMS(Cart)= 0.00067569 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.64633 -0.00004 0.00002 -0.00002 0.00000 2.64633 R2 2.64608 0.00000 0.00002 0.00007 0.00010 2.64617 R3 2.04611 0.00005 -0.00001 0.00012 0.00011 2.04622 R4 2.61611 -0.00036 0.00004 -0.00065 -0.00062 2.61549 R5 2.04318 -0.00009 0.00000 -0.00028 -0.00029 2.04289 R6 2.04247 0.00002 0.00000 0.00003 0.00003 2.04250 R7 2.57042 0.00015 -0.00001 0.00029 0.00027 2.57069 R8 2.61625 -0.00041 0.00003 -0.00076 -0.00072 2.61553 R9 2.04249 0.00001 0.00000 0.00002 0.00002 2.04251 R10 2.57027 0.00021 -0.00001 0.00044 0.00043 2.57070 R11 2.04317 -0.00009 0.00000 -0.00028 -0.00028 2.04289 R12 1.93360 0.00034 -0.00004 0.00084 0.00080 1.93440 A1 2.09172 0.00029 0.00003 0.00133 0.00136 2.09308 A2 2.09574 -0.00014 -0.00001 -0.00063 -0.00065 2.09509 A3 2.09573 -0.00015 -0.00001 -0.00070 -0.00071 2.09502 A4 2.08194 -0.00009 -0.00003 -0.00056 -0.00059 2.08135 A5 2.11716 0.00001 -0.00001 -0.00005 -0.00005 2.11711 A6 2.08409 0.00008 0.00004 0.00061 0.00065 2.08473 A7 2.14809 0.00020 0.00006 0.00132 0.00138 2.14947 A8 2.08604 -0.00019 0.00001 -0.00081 -0.00080 2.08523 A9 2.04905 -0.00001 -0.00007 -0.00051 -0.00057 2.04848 A10 2.14788 0.00022 0.00006 0.00143 0.00149 2.14937 A11 2.08600 -0.00020 0.00001 -0.00084 -0.00083 2.08517 A12 2.04931 -0.00002 -0.00007 -0.00060 -0.00066 2.04864 A13 2.08200 -0.00009 -0.00003 -0.00055 -0.00058 2.08142 A14 2.11720 -0.00001 -0.00001 -0.00013 -0.00014 2.11706 A15 2.08399 0.00009 0.00004 0.00068 0.00071 2.08470 A16 2.13868 0.00028 0.00001 0.00143 0.00144 2.14012 A17 2.07215 -0.00014 -0.00001 -0.00068 -0.00069 2.07147 A18 2.07235 -0.00015 -0.00001 -0.00075 -0.00076 2.07160 D1 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 D2 -3.14157 0.00000 0.00000 -0.00003 -0.00002 -3.14159 D3 3.14156 0.00000 0.00000 0.00003 0.00003 -3.14159 D4 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 D5 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14156 0.00000 0.00000 -0.00002 -0.00002 -3.14159 D7 -3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14159 D8 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D9 -3.14156 0.00000 0.00000 -0.00004 -0.00003 3.14159 D10 0.00002 0.00000 0.00000 -0.00003 -0.00003 0.00000 D11 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D12 3.14158 0.00000 0.00000 0.00001 0.00001 3.14158 D13 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 3.14156 0.00000 0.00000 0.00004 0.00004 -3.14158 D16 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D17 3.14157 0.00000 0.00000 0.00003 0.00003 -3.14159 D18 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D19 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D20 3.14157 0.00000 0.00000 0.00003 0.00003 -3.14159 D21 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D22 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D23 -3.14156 0.00000 0.00000 -0.00004 -0.00004 3.14158 D24 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 Item Value Threshold Converged? Maximum Force 0.000409 0.000450 YES RMS Force 0.000132 0.000300 YES Maximum Displacement 0.001776 0.001800 YES RMS Displacement 0.000676 0.001200 YES Predicted change in Energy=-1.671961D-06 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4004 -DE/DX = 0.0 ! ! R2 R(1,5) 1.4002 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0828 -DE/DX = 0.0001 ! ! R4 R(2,3) 1.3844 -DE/DX = -0.0004 ! ! R5 R(2,7) 1.0812 -DE/DX = -0.0001 ! ! R6 R(3,8) 1.0808 -DE/DX = 0.0 ! ! R7 R(3,12) 1.3602 -DE/DX = 0.0001 ! ! R8 R(4,5) 1.3845 -DE/DX = -0.0004 ! ! R9 R(4,10) 1.0808 -DE/DX = 0.0 ! ! R10 R(4,12) 1.3601 -DE/DX = 0.0002 ! ! R11 R(5,11) 1.0812 -DE/DX = -0.0001 ! ! R12 R(9,12) 1.0232 -DE/DX = 0.0003 ! ! A1 A(2,1,5) 119.8465 -DE/DX = 0.0003 ! ! A2 A(2,1,6) 120.077 -DE/DX = -0.0001 ! ! A3 A(5,1,6) 120.0765 -DE/DX = -0.0001 ! ! A4 A(1,2,3) 119.2863 -DE/DX = -0.0001 ! ! A5 A(1,2,7) 121.3043 -DE/DX = 0.0 ! ! A6 A(3,2,7) 119.4094 -DE/DX = 0.0001 ! ! A7 A(2,3,8) 123.0766 -DE/DX = 0.0002 ! ! A8 A(2,3,12) 119.5212 -DE/DX = -0.0002 ! ! A9 A(8,3,12) 117.4022 -DE/DX = 0.0 ! ! A10 A(5,4,10) 123.0644 -DE/DX = 0.0002 ! ! A11 A(5,4,12) 119.5191 -DE/DX = -0.0002 ! ! A12 A(10,4,12) 117.4165 -DE/DX = 0.0 ! ! A13 A(1,5,4) 119.2896 -DE/DX = -0.0001 ! ! A14 A(1,5,11) 121.3065 -DE/DX = 0.0 ! ! A15 A(4,5,11) 119.4039 -DE/DX = 0.0001 ! ! A16 A(3,12,4) 122.5373 -DE/DX = 0.0003 ! ! A17 A(3,12,9) 118.7255 -DE/DX = -0.0001 ! ! A18 A(4,12,9) 118.7371 -DE/DX = -0.0001 ! ! D1 D(5,1,2,3) -0.001 -DE/DX = 0.0 ! ! D2 D(5,1,2,7) -179.9987 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) -180.0018 -DE/DX = 0.0 ! ! D4 D(6,1,2,7) 0.0006 -DE/DX = 0.0 ! ! D5 D(2,1,5,4) 0.0004 -DE/DX = 0.0 ! ! D6 D(2,1,5,11) -179.9983 -DE/DX = 0.0 ! ! D7 D(6,1,5,4) 180.0012 -DE/DX = 0.0 ! ! D8 D(6,1,5,11) 0.0024 -DE/DX = 0.0 ! ! D9 D(1,2,3,8) 180.0018 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) 0.0013 -DE/DX = 0.0 ! ! D11 D(7,2,3,8) -0.0005 -DE/DX = 0.0 ! ! D12 D(7,2,3,12) 179.999 -DE/DX = 0.0 ! ! D13 D(2,3,12,4) -0.0011 -DE/DX = 0.0 ! ! D14 D(2,3,12,9) -179.9999 -DE/DX = 0.0 ! ! D15 D(8,3,12,4) -180.0016 -DE/DX = 0.0 ! ! D16 D(8,3,12,9) -0.0004 -DE/DX = 0.0 ! ! D17 D(10,4,5,1) -180.0014 -DE/DX = 0.0 ! ! D18 D(10,4,5,11) -0.0027 -DE/DX = 0.0 ! ! D19 D(12,4,5,1) -0.0002 -DE/DX = 0.0 ! ! D20 D(12,4,5,11) -180.0014 -DE/DX = 0.0 ! ! D21 D(5,4,12,3) 0.0006 -DE/DX = 0.0 ! ! D22 D(5,4,12,9) 179.9993 -DE/DX = 0.0 ! ! D23 D(10,4,12,3) 180.0017 -DE/DX = 0.0 ! ! D24 D(10,4,12,9) 0.0005 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.658907 0.426295 0.000062 2 6 0 0.741471 0.428078 0.000517 3 6 0 1.417139 1.636380 -0.000052 4 6 0 -0.648607 2.829235 -0.001471 5 6 0 -1.357324 1.639926 -0.000937 6 1 0 -1.200352 -0.511360 0.000469 7 1 0 1.304421 -0.495008 0.001265 8 1 0 2.495513 1.709201 0.000223 9 1 0 1.222936 3.685096 -0.001427 10 1 0 -1.124867 3.799488 -0.002266 11 1 0 -2.438207 1.666098 -0.001279 12 7 0 0.711188 2.799045 -0.001013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400379 0.000000 3 C 2.402972 1.384385 0.000000 4 C 2.402962 2.774505 2.385416 0.000000 5 C 1.400245 2.423534 2.774465 1.384462 0.000000 6 H 1.082756 2.157132 3.385859 3.385853 2.157005 7 H 2.168746 1.081203 2.134366 3.855504 3.412159 8 H 3.405322 2.172083 1.080830 3.337659 3.853460 9 H 3.763126 3.292413 2.057901 2.057953 3.292485 10 H 3.405225 3.853523 3.337790 1.080841 2.172038 11 H 2.168644 3.412191 3.855460 2.134375 1.081200 12 N 2.739909 2.371161 1.360205 1.360129 2.371138 6 7 8 9 10 6 H 0.000000 7 H 2.504826 0.000000 8 H 4.311648 2.505442 0.000000 9 H 4.845882 4.180899 2.350238 0.000000 10 H 4.311510 4.933979 4.180486 2.350588 0.000000 11 H 2.504717 4.321764 4.933908 4.180947 2.505238 12 N 3.822665 3.347045 2.090832 1.023217 2.090930 11 12 11 H 0.000000 12 N 3.346977 0.000000 Symmetry turned off by external request. Stoichiometry C5H6N(1+) Framework group C1[X(C5H6N)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7691098 5.6285831 2.8489901 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.56562 -10.40387 -10.40337 -10.36038 -10.35088 Alpha occ. eigenvalues -- -10.35068 -1.22329 -1.03675 -1.00162 -0.87349 Alpha occ. eigenvalues -- -0.86914 -0.80072 -0.72009 -0.70658 -0.67488 Alpha occ. eigenvalues -- -0.66262 -0.64672 -0.58472 -0.58333 -0.51473 Alpha occ. eigenvalues -- -0.48520 Alpha virt. eigenvalues -- -0.25995 -0.21964 -0.11627 -0.07344 -0.04587 Alpha virt. eigenvalues -- -0.03028 -0.02596 0.01446 0.02902 0.07541 Alpha virt. eigenvalues -- 0.09650 0.11768 0.12201 0.29625 0.31219 Alpha virt. eigenvalues -- 0.46338 0.46938 0.47125 0.50132 0.53991 Alpha virt. eigenvalues -- 0.56014 0.57188 0.57207 0.61355 0.61555 Alpha virt. eigenvalues -- 0.64525 0.65899 0.78167 0.79856 0.82609 Alpha virt. eigenvalues -- 0.89727 0.90179 0.92468 1.00485 1.04912 Alpha virt. eigenvalues -- 1.15868 1.16129 1.23438 1.24818 1.36463 Alpha virt. eigenvalues -- 1.42635 1.56532 1.70319 1.81206 2.61012 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.177063 0.402172 -0.089255 -0.089258 0.402174 0.382405 2 C 0.402172 5.154488 0.462235 -0.016375 -0.073231 -0.031153 3 C -0.089255 0.462235 4.942130 -0.076575 -0.016380 0.002810 4 C -0.089258 -0.016375 -0.076575 4.942055 0.462205 0.002810 5 C 0.402174 -0.073231 -0.016380 0.462205 5.154541 -0.031164 6 H 0.382405 -0.031153 0.002810 0.002810 -0.031164 0.388692 7 H -0.028433 0.383409 -0.031539 -0.000084 0.003045 -0.002628 8 H 0.003156 -0.027164 0.372610 0.002277 -0.000369 -0.000027 9 H -0.000473 0.003177 -0.026850 -0.026841 0.003177 0.000003 10 H 0.003156 -0.000369 0.002276 0.372603 -0.027174 -0.000027 11 H -0.028439 0.003045 -0.000084 -0.031538 0.383411 -0.002629 12 N -0.034706 -0.031571 0.269503 0.269516 -0.031567 -0.000059 7 8 9 10 11 12 1 C -0.028433 0.003156 -0.000473 0.003156 -0.028439 -0.034706 2 C 0.383409 -0.027164 0.003177 -0.000369 0.003045 -0.031571 3 C -0.031539 0.372610 -0.026850 0.002276 -0.000084 0.269503 4 C -0.000084 0.002277 -0.026841 0.372603 -0.031538 0.269516 5 C 0.003045 -0.000369 0.003177 -0.027174 0.383411 -0.031567 6 H -0.002628 -0.000027 0.000003 -0.000027 -0.002629 -0.000059 7 H 0.390907 -0.002401 -0.000042 0.000001 -0.000024 0.002231 8 H -0.002401 0.373233 -0.002735 -0.000021 0.000001 -0.034366 9 H -0.000042 -0.002735 0.320449 -0.002734 -0.000042 0.328430 10 H 0.000001 -0.000021 -0.002734 0.373234 -0.002402 -0.034360 11 H -0.000024 0.000001 -0.000042 -0.002402 0.390907 0.002231 12 N 0.002231 -0.034366 0.328430 -0.034360 0.002231 7.014342 Mulliken atomic charges: 1 1 C -0.099562 2 C -0.228663 3 C 0.189119 4 C 0.189205 5 C -0.228668 6 H 0.290967 7 H 0.285557 8 H 0.315807 9 H 0.404483 10 H 0.315818 11 H 0.285562 12 N -0.719624 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.191405 2 C 0.056894 3 C 0.504926 4 C 0.505023 5 C 0.056894 12 N -0.315142 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 843.3591 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2183 Y= 9.6387 Z= -0.0032 Tot= 9.7153 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.6057 YY= 0.9478 ZZ= -36.7455 XY= 3.7622 XZ= 0.0036 YZ= -0.0178 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1379 YY= 19.4156 ZZ= -18.2777 XY= 3.7622 XZ= 0.0036 YZ= -0.0178 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.0368 YYY= -42.0788 ZZZ= 0.0523 XYY= 11.3871 XXY= -28.7244 XXZ= 0.0087 XZZ= -0.8076 YZZ= -58.9908 YYZ= -0.0450 XYZ= 0.0037 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -194.6773 YYYY= -335.4239 ZZZZ= -35.4462 XXXY= 9.2252 XXXZ= -0.0156 YYYX= 39.6945 YYYZ= -0.0816 ZZZX= -0.0420 ZZZY= 0.1643 XXYY= -102.6221 XXZZ= -54.4841 YYZZ= -147.7909 XXYZ= 0.0179 YYXZ= -0.0050 ZZXY= -0.1036 N-N= 2.155244426591D+02 E-N=-9.941567800943D+02 KE= 2.450051583698D+02 1\1\GINC-CX1-14-33-1\FOpt\RB3LYP\3-21G\C5H6N1(1+)\SCAN-USER-1\07-Feb-2 013\0\\# opt b3lyp/3-21g nosymm geom=connectivity\\NC5H6_321G_AVC\\1,1 \C,-0.6589073152,0.4262953082,0.00006166\C,0.7414708038,0.4280775143,0 .0005167291\C,1.4171389098,1.636379769,-0.0000518883\C,-0.6486067217,2 .8292348764,-0.0014712317\C,-1.3573235334,1.6399257309,-0.0009373203\H ,-1.200351801,-0.5113600571,0.000468684\H,1.3044208676,-0.4950075176,0 .0012652752\H,2.4955133868,1.7092012254,0.0002230992\H,1.2229356336,3. 6850962587,-0.0014271844\H,-1.1248674114,3.799488372,-0.002266304\H,-2 .4382065069,1.6660976673,-0.001279053\N,0.7111875681,2.7990448125,-0.0 010134659\\Version=EM64L-G09RevC.01\HF=-247.2936429\RMSD=3.728e-09\RMS F=1.963e-04\Dipole=0.3826294,0.6628268,-0.0003305\Quadrupole=-0.845967 2,14.4349952,-13.5890281,2.7970907,0.002688,-0.0132207\PG=C01 [X(C5H6N 1)]\\@ THE ONE-EYED VIEW OF OUR UNIVERSE SAYS YOU MUST NOT LOOK FAR AFIELD FOR PROBLEMS. SUCH PROBLEMS MAY NEVER ARRIVE. INSTEAD, TEND TO THE WOLF WITHIN YOUR FENCES. THE PACKS RANGING OUTSIDE MAY NOT EVEN EXIST. -- THE AZHAR BOOK SHAMRA I:4 CHILDREN OF DUNE, BY FRANK HERBERT Job cpu time: 0 days 0 hours 1 minutes 2.7 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 7 22:35:05 2013.