Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/63583/Gau-28349.inp -scrdir=/home/scan-user-1/run/63583/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 28350. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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-G09RevB.01 12-Aug-2010 16-Oct-2012 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2695812.cx1b/rwf ------------------------------------------ # opt b3lyp/6-31g nosymm geom=connectivity ------------------------------------------ 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,11=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -1.44262 1.88525 0. C -0.04746 1.88525 0. C 0.65008 3.093 0. C -0.04758 4.30151 -0.0012 C -2.14 3.09322 -0.00068 H -1.99238 0.93293 0.00045 H 0.50205 0.93273 0.00132 H 1.74976 3.09308 0.00063 H 0.50262 5.25365 -0.00126 H -1.99253 5.25371 -0.00263 H -3.23961 3.0934 -0.00086 N -1.4424 4.30143 -0.00168 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(3,4) 1.3954 estimate D2E/DX2 ! ! R7 R(3,8) 1.0997 estimate D2E/DX2 ! ! R8 R(4,9) 1.0997 estimate D2E/DX2 ! ! R9 R(4,12) 1.3948 estimate D2E/DX2 ! ! R10 R(5,11) 1.0996 estimate D2E/DX2 ! ! R11 R(5,12) 1.3951 estimate D2E/DX2 ! ! R12 R(10,12) 1.0998 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(2,3,4) 119.9942 estimate D2E/DX2 ! ! A8 A(2,3,8) 120.0128 estimate D2E/DX2 ! ! A9 A(4,3,8) 119.993 estimate D2E/DX2 ! ! A10 A(3,4,9) 119.9811 estimate D2E/DX2 ! ! A11 A(3,4,12) 119.994 estimate D2E/DX2 ! ! A12 A(9,4,12) 120.0249 estimate D2E/DX2 ! ! A13 A(1,5,11) 120.008 estimate D2E/DX2 ! ! A14 A(1,5,12) 120.0 estimate D2E/DX2 ! ! A15 A(11,5,12) 119.992 estimate D2E/DX2 ! ! A16 A(4,12,5) 120.0047 estimate D2E/DX2 ! ! A17 A(4,12,10) 120.0113 estimate D2E/DX2 ! ! A18 A(5,12,10) 119.984 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(2,1,5,11) 179.9892 estimate D2E/DX2 ! ! D6 D(2,1,5,12) 0.0149 estimate D2E/DX2 ! ! D7 D(6,1,5,11) -0.0056 estimate D2E/DX2 ! ! D8 D(6,1,5,12) -179.9798 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.0568 estimate D2E/DX2 ! ! D10 D(1,2,3,8) 179.9619 estimate D2E/DX2 ! ! D11 D(7,2,3,4) -179.9777 estimate D2E/DX2 ! ! D12 D(7,2,3,8) 0.041 estimate D2E/DX2 ! ! D13 D(2,3,4,9) -179.9964 estimate D2E/DX2 ! ! D14 D(2,3,4,12) 0.0341 estimate D2E/DX2 ! ! D15 D(8,3,4,9) -0.0151 estimate D2E/DX2 ! ! D16 D(8,3,4,12) -179.9846 estimate D2E/DX2 ! ! D17 D(3,4,12,5) 0.0131 estimate D2E/DX2 ! ! D18 D(3,4,12,10) -179.9995 estimate D2E/DX2 ! ! D19 D(9,4,12,5) -179.9563 estimate D2E/DX2 ! ! D20 D(9,4,12,10) 0.0311 estimate D2E/DX2 ! ! D21 D(1,5,12,4) -0.0376 estimate D2E/DX2 ! ! D22 D(1,5,12,10) 179.975 estimate D2E/DX2 ! ! D23 D(11,5,12,4) 179.9881 estimate D2E/DX2 ! ! D24 D(11,5,12,10) 0.0007 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 -1.442623 1.885246 0.000000 2 6 0 -0.047463 1.885246 0.000000 3 6 0 0.650075 3.092997 0.000000 4 6 0 -0.047579 4.301506 -0.001199 5 6 0 -2.140005 3.093222 -0.000682 6 1 0 -1.992382 0.932929 0.000450 7 1 0 0.502045 0.932733 0.001315 8 1 0 1.749755 3.093077 0.000634 9 1 0 0.502621 5.253649 -0.001258 10 1 0 -1.992526 5.253709 -0.002631 11 1 0 -3.239609 3.093405 -0.000862 12 7 0 -1.442404 4.301428 -0.001678 --------------------------------------------------------------------- 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 2.790065 2.416260 1.395427 0.000000 5 C 1.394829 2.416183 2.790080 2.416236 0.000000 6 H 1.099610 2.165553 3.412986 3.889675 2.165331 7 H 2.165414 1.099655 2.165330 3.413316 3.412938 8 H 3.413229 2.165375 1.099680 2.165806 3.889760 9 H 3.889745 3.413024 2.165678 1.099680 3.413344 10 H 3.413055 3.889707 3.413506 2.165528 2.165516 11 H 2.165365 3.413128 3.889684 3.412999 1.099604 12 N 2.416183 2.789946 2.416356 1.394825 1.395138 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 3.413102 3.889601 3.413209 2.165606 1.099761 11 12 11 H 0.000000 12 N 2.165471 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): 5.6864696 5.4531729 2.7836893 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 66 basis functions, 156 primitive gaussians, 66 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 212.7650094204 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 50 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= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=3462169. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -248.587568503 A.U. after 14 cycles Convg = 0.4590D-08 -V/T = 2.0075 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.64107 -10.46242 -10.46230 -10.41458 -10.40691 Alpha occ. eigenvalues -- -10.40688 -1.19567 -1.02843 -0.98831 -0.86229 Alpha occ. eigenvalues -- -0.85209 -0.77922 -0.70879 -0.69601 -0.66528 Alpha occ. eigenvalues -- -0.64968 -0.62949 -0.57444 -0.57394 -0.50938 Alpha occ. eigenvalues -- -0.47767 Alpha virt. eigenvalues -- -0.26331 -0.21838 -0.14699 -0.07654 -0.07351 Alpha virt. eigenvalues -- -0.05101 -0.04685 -0.01168 0.01211 0.04724 Alpha virt. eigenvalues -- 0.07124 0.09663 0.10895 0.25240 0.25578 Alpha virt. eigenvalues -- 0.31161 0.32575 0.36219 0.38558 0.39467 Alpha virt. eigenvalues -- 0.40864 0.42439 0.43347 0.45316 0.45853 Alpha virt. eigenvalues -- 0.48375 0.49197 0.59081 0.59262 0.64364 Alpha virt. eigenvalues -- 0.64913 0.68312 0.69179 0.75205 0.76572 Alpha virt. eigenvalues -- 0.81359 0.82206 0.91800 0.95761 1.00622 Alpha virt. eigenvalues -- 1.03176 1.12069 1.25863 1.30673 1.64524 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.861005 0.502039 -0.046931 -0.026726 0.544394 0.363301 2 C 0.502039 4.870558 0.502244 -0.046466 -0.046462 -0.022709 3 C -0.046931 0.502244 4.861268 0.544033 -0.026748 0.003926 4 C -0.026726 -0.046466 0.544033 4.810343 -0.053598 0.000107 5 C 0.544394 -0.046462 -0.026748 -0.053598 4.810332 -0.027538 6 H 0.363301 -0.022709 0.003926 0.000107 -0.027538 0.451988 7 H -0.027026 0.360804 -0.027026 0.004079 0.004082 -0.003395 8 H 0.003924 -0.022709 0.363288 -0.027522 0.000107 -0.000104 9 H 0.000086 0.003529 -0.018484 0.364196 0.002280 0.000003 10 H 0.002198 -0.000091 0.002198 -0.017394 -0.017395 -0.000064 11 H -0.018467 0.003530 0.000085 0.002283 0.364211 -0.002465 12 N -0.027502 -0.041856 -0.027484 0.274613 0.274503 0.003366 7 8 9 10 11 12 1 C -0.027026 0.003924 0.000086 0.002198 -0.018467 -0.027502 2 C 0.360804 -0.022709 0.003529 -0.000091 0.003530 -0.041856 3 C -0.027026 0.363288 -0.018484 0.002198 0.000085 -0.027484 4 C 0.004079 -0.027522 0.364196 -0.017394 0.002283 0.274613 5 C 0.004082 0.000107 0.002280 -0.017395 0.364211 0.274503 6 H -0.003395 -0.000104 0.000003 -0.000064 -0.002465 0.003366 7 H 0.458810 -0.003392 -0.000096 0.000008 -0.000096 0.000008 8 H -0.003392 0.451966 -0.002462 -0.000064 0.000003 0.003363 9 H -0.000096 -0.002462 0.435555 -0.002097 -0.000070 -0.037312 10 H 0.000008 -0.000064 -0.002097 0.311285 -0.002098 0.302435 11 H -0.000096 0.000003 -0.000070 -0.002098 0.435601 -0.037334 12 N 0.000008 0.003363 -0.037312 0.302435 -0.037334 6.965198 Mulliken atomic charges: 1 1 C -0.130294 2 C -0.062410 3 C -0.130370 4 C 0.172053 5 C 0.171831 6 H 0.233584 7 H 0.233240 8 H 0.233600 9 H 0.254871 10 H 0.421078 11 H 0.254814 12 N -0.651998 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.103290 2 C 0.170831 3 C 0.103231 4 C 0.426923 5 C 0.426645 12 N -0.230920 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 1983.8193 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.6151 Y= 16.6554 Z= -0.0035 Tot= 17.2829 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.1082 YY= 39.8979 ZZ= -36.1415 XY= -17.4630 XZ= 0.0106 YZ= -0.0252 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.3243 YY= 43.6818 ZZ= -32.3576 XY= -17.4630 XZ= 0.0106 YZ= -0.0252 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3631 YYY= 44.7700 ZZZ= 0.0614 XYY= -55.0192 XXY= -39.4913 XXZ= -0.0003 XZZ= 26.8064 YZZ= -111.5888 YYZ= -0.1202 XYZ= 0.0498 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -249.7268 YYYY= -387.3017 ZZZZ= -35.0302 XXXY= 93.3225 XXXZ= -0.0124 YYYX= -164.8291 YYYZ= -0.5007 ZZZX= -0.0778 ZZZY= 0.2676 XXYY= -164.7567 XXZZ= -74.9338 YYZZ= -398.9562 XXYZ= -0.0203 YYXZ= 0.2219 ZZXY= 82.2247 N-N= 2.127650094204D+02 E-N=-9.926014756970D+02 KE= 2.467431189191D+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 -0.010173016 -0.003597837 -0.000026216 2 6 0.007404499 -0.013314603 0.000147113 3 6 0.008207903 0.007534198 -0.000065035 4 6 -0.009462128 0.006973101 0.000035990 5 6 -0.001450173 0.012101404 -0.000076487 6 1 0.003079610 0.011538193 0.000001911 7 1 -0.005186054 0.009035594 -0.000059096 8 1 -0.011578355 0.003097829 -0.000009561 9 1 -0.013049355 -0.006444861 -0.000023287 10 1 0.027975641 -0.048386581 0.000054790 11 1 0.012064870 0.008037518 0.000003221 12 7 -0.007833439 0.013426044 0.000016657 ------------------------------------------------------------------- Cartesian Forces: Max 0.048386581 RMS 0.011716237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.055891862 RMS 0.010955220 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 --- 0.01758 0.01839 0.01937 0.01974 0.02073 Eigenvalues --- 0.02153 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=-1.80782707D-02 EMin= 1.75816254D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04963873 RMS(Int)= 0.00095349 Iteration 2 RMS(Cart)= 0.00110616 RMS(Int)= 0.00011230 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00011230 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 0.00562 0.00000 0.01525 0.01508 2.65155 R2 2.63584 -0.00807 0.00000 -0.01670 -0.01670 2.61914 R3 2.07796 -0.01153 0.00000 -0.03246 -0.03246 2.04551 R4 2.63562 0.00587 0.00000 0.01573 0.01555 2.65117 R5 2.07805 -0.01042 0.00000 -0.02932 -0.02932 2.04872 R6 2.63697 -0.00843 0.00000 -0.01750 -0.01750 2.61948 R7 2.07809 -0.01158 0.00000 -0.03259 -0.03259 2.04550 R8 2.07809 -0.01211 0.00000 -0.03409 -0.03409 2.04401 R9 2.63584 -0.02928 0.00000 -0.06423 -0.06405 2.57179 R10 2.07795 -0.01206 0.00000 -0.03395 -0.03395 2.04400 R11 2.63643 -0.02935 0.00000 -0.06442 -0.06424 2.57219 R12 2.07825 -0.05589 0.00000 -0.15737 -0.15737 1.92088 A1 2.09437 -0.00387 0.00000 -0.00883 -0.00901 2.08536 A2 2.09435 0.00516 0.00000 0.02251 0.02259 2.11694 A3 2.09447 -0.00129 0.00000 -0.01367 -0.01358 2.08089 A4 2.09455 -0.00506 0.00000 -0.00650 -0.00685 2.08769 A5 2.09406 0.00256 0.00000 0.00339 0.00357 2.09763 A6 2.09458 0.00251 0.00000 0.00311 0.00329 2.09787 A7 2.09429 -0.00385 0.00000 -0.00881 -0.00899 2.08531 A8 2.09462 0.00514 0.00000 0.02249 0.02258 2.11720 A9 2.09427 -0.00130 0.00000 -0.01368 -0.01359 2.08068 A10 2.09407 0.00904 0.00000 0.05356 0.05347 2.14754 A11 2.09429 -0.00130 0.00000 -0.01289 -0.01271 2.08158 A12 2.09483 -0.00774 0.00000 -0.04067 -0.04076 2.05407 A13 2.09453 0.00903 0.00000 0.05343 0.05334 2.14788 A14 2.09440 -0.00136 0.00000 -0.01307 -0.01289 2.08151 A15 2.09426 -0.00767 0.00000 -0.04037 -0.04046 2.05380 A16 2.09448 0.01544 0.00000 0.05010 0.05044 2.14492 A17 2.09459 -0.00774 0.00000 -0.02516 -0.02533 2.06926 A18 2.09411 -0.00770 0.00000 -0.02494 -0.02511 2.06900 D1 0.00056 -0.00002 0.00000 -0.00046 -0.00045 0.00011 D2 3.14078 0.00003 0.00000 0.00063 0.00063 3.14140 D3 -3.14112 -0.00002 0.00000 -0.00044 -0.00043 -3.14155 D4 -0.00091 0.00002 0.00000 0.00065 0.00066 -0.00025 D5 3.14140 0.00000 0.00000 0.00015 0.00017 3.14157 D6 0.00026 -0.00001 0.00000 -0.00023 -0.00022 0.00004 D7 -0.00010 0.00000 0.00000 0.00013 0.00014 0.00004 D8 -3.14124 -0.00001 0.00000 -0.00025 -0.00025 -3.14149 D9 -0.00099 0.00003 0.00000 0.00081 0.00081 -0.00019 D10 3.14093 0.00002 0.00000 0.00055 0.00054 3.14147 D11 -3.14120 -0.00001 0.00000 -0.00028 -0.00028 -3.14148 D12 0.00072 -0.00002 0.00000 -0.00054 -0.00054 0.00018 D13 -3.14153 -0.00001 0.00000 -0.00011 -0.00011 3.14155 D14 0.00060 -0.00002 0.00000 -0.00048 -0.00048 0.00011 D15 -0.00026 0.00001 0.00000 0.00015 0.00016 -0.00011 D16 -3.14132 -0.00001 0.00000 -0.00021 -0.00022 -3.14154 D17 0.00023 -0.00001 0.00000 -0.00019 -0.00019 0.00004 D18 -3.14158 0.00000 0.00000 0.00010 0.00010 -3.14148 D19 -3.14083 -0.00002 0.00000 -0.00058 -0.00057 -3.14140 D20 0.00054 -0.00001 0.00000 -0.00029 -0.00028 0.00026 D21 -0.00066 0.00002 0.00000 0.00053 0.00054 -0.00012 D22 3.14116 0.00001 0.00000 0.00025 0.00025 3.14141 D23 3.14138 0.00000 0.00000 0.00013 0.00015 3.14153 D24 0.00001 -0.00001 0.00000 -0.00015 -0.00014 -0.00013 Item Value Threshold Converged? Maximum Force 0.055892 0.000450 NO RMS Force 0.010955 0.000300 NO Maximum Displacement 0.219163 0.001800 NO RMS Displacement 0.049689 0.001200 NO Predicted change in Energy=-9.534941D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.449218 1.887463 0.000047 2 6 0 -0.046088 1.882687 0.000396 3 6 0 0.651371 3.099977 -0.000054 4 6 0 -0.056529 4.291757 -0.001064 5 6 0 -2.127230 3.096293 -0.000873 6 1 0 -2.014575 0.964404 0.000422 7 1 0 0.495820 0.943704 0.001291 8 1 0 1.733436 3.128228 0.000312 9 1 0 0.421793 5.261890 -0.001415 10 1 0 -1.925327 5.137733 -0.002304 11 1 0 -3.206520 3.167544 -0.001203 12 7 0 -1.417027 4.257465 -0.001466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403139 0.000000 3 C 2.425421 1.402941 0.000000 4 C 2.778527 2.409092 1.386168 0.000000 5 C 1.385992 2.409148 2.778604 2.391011 0.000000 6 H 1.082436 2.172139 3.415837 3.860728 2.134865 7 H 2.161910 1.084138 2.161877 3.393310 3.393234 8 H 3.415960 2.172113 1.082434 2.134895 3.860798 9 H 3.858425 3.411440 2.174069 1.081643 3.344746 10 H 3.284957 3.758573 3.285091 2.051361 2.051400 11 H 2.174102 3.411626 3.858482 3.344592 1.081639 12 N 2.370221 2.742088 2.370243 1.360930 1.361142 6 7 8 9 10 6 H 0.000000 7 H 2.510481 0.000000 8 H 4.327785 2.510744 0.000000 9 H 4.940069 4.318821 2.504581 0.000000 10 H 4.174284 4.842710 4.174286 2.350401 0.000000 11 H 2.504908 4.318888 4.940112 4.189383 2.350127 12 N 3.346837 3.826226 3.346729 2.095263 1.016485 11 12 11 H 0.000000 12 N 2.095283 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): 5.7507932 5.6218373 2.8427921 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 66 basis functions, 156 primitive gaussians, 66 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 215.3153728956 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 50 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= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=3461293. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -248.597220105 A.U. after 13 cycles Convg = 0.2404D-08 -V/T = 2.0058 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 0.000133722 -0.002107738 -0.000006724 2 6 -0.000340596 0.000384553 0.000028129 3 6 0.001765499 -0.000992383 -0.000011021 4 6 0.000655391 0.000599187 0.000011264 5 6 -0.000830275 -0.000089927 -0.000010604 6 1 0.000327619 -0.000109355 0.000004257 7 1 -0.000127672 0.000242361 -0.000011410 8 1 -0.000068752 -0.000355603 0.000000738 9 1 -0.001242010 0.000570644 -0.000007567 10 1 0.000027711 -0.000022588 0.000006585 11 1 0.000128127 0.001339523 -0.000001310 12 7 -0.000428764 0.000541327 -0.000002339 ------------------------------------------------------------------- Cartesian Forces: Max 0.002107738 RMS 0.000641098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001736478 RMS 0.000563834 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= -9.65D-03 DEPred=-9.53D-03 R= 1.01D+00 SS= 1.41D+00 RLast= 2.33D-01 DXNew= 5.0454D-01 6.9786D-01 Trust test= 1.01D+00 RLast= 2.33D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01758 0.01832 0.01950 0.01987 0.02071 Eigenvalues --- 0.02153 0.02155 0.02155 0.02156 0.15745 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16083 Eigenvalues --- 0.21911 0.22000 0.22105 0.33712 0.33717 Eigenvalues --- 0.33718 0.33724 0.33726 0.34780 0.42128 Eigenvalues --- 0.42190 0.46367 0.46453 0.46468 0.47404 RFO step: Lambda=-7.39222430D-05 EMin= 1.75816235D-02 Quartic linear search produced a step of 0.01110. Iteration 1 RMS(Cart)= 0.00413306 RMS(Int)= 0.00001810 Iteration 2 RMS(Cart)= 0.00001817 RMS(Int)= 0.00000093 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65155 0.00041 0.00017 0.00078 0.00094 2.65249 R2 2.61914 0.00174 -0.00019 0.00394 0.00375 2.62289 R3 2.04551 -0.00008 -0.00036 0.00010 -0.00026 2.04525 R4 2.65117 0.00052 0.00017 0.00100 0.00117 2.65235 R5 2.04872 -0.00027 -0.00033 -0.00052 -0.00084 2.04788 R6 2.61948 0.00165 -0.00019 0.00377 0.00358 2.62305 R7 2.04550 -0.00008 -0.00036 0.00010 -0.00026 2.04524 R8 2.04401 -0.00004 -0.00038 0.00024 -0.00014 2.04387 R9 2.57179 0.00022 -0.00071 0.00107 0.00036 2.57215 R10 2.04400 -0.00004 -0.00038 0.00023 -0.00015 2.04385 R11 2.57219 0.00012 -0.00071 0.00086 0.00015 2.57233 R12 1.92088 -0.00003 -0.00175 0.00152 -0.00023 1.92065 A1 2.08536 -0.00064 -0.00010 -0.00279 -0.00289 2.08247 A2 2.11694 -0.00002 0.00025 -0.00101 -0.00076 2.11618 A3 2.08089 0.00066 -0.00015 0.00380 0.00365 2.08454 A4 2.08769 0.00087 -0.00008 0.00417 0.00409 2.09178 A5 2.09763 -0.00042 0.00004 -0.00202 -0.00198 2.09565 A6 2.09787 -0.00044 0.00004 -0.00215 -0.00211 2.09575 A7 2.08531 -0.00064 -0.00010 -0.00279 -0.00289 2.08242 A8 2.11720 -0.00004 0.00025 -0.00113 -0.00088 2.11632 A9 2.08068 0.00068 -0.00015 0.00391 0.00376 2.08444 A10 2.14754 0.00140 0.00059 0.00819 0.00878 2.15632 A11 2.08158 -0.00001 -0.00014 0.00003 -0.00011 2.08148 A12 2.05407 -0.00139 -0.00045 -0.00822 -0.00868 2.04539 A13 2.14788 0.00138 0.00059 0.00804 0.00863 2.15651 A14 2.08151 -0.00001 -0.00014 0.00006 -0.00009 2.08142 A15 2.05380 -0.00137 -0.00045 -0.00810 -0.00855 2.04525 A16 2.14492 0.00044 0.00056 0.00132 0.00188 2.14680 A17 2.06926 -0.00023 -0.00028 -0.00073 -0.00102 2.06824 A18 2.06900 -0.00021 -0.00028 -0.00058 -0.00086 2.06814 D1 0.00011 0.00000 -0.00001 -0.00014 -0.00014 -0.00003 D2 3.14140 0.00001 0.00001 0.00023 0.00024 -3.14154 D3 -3.14155 0.00000 0.00000 -0.00008 -0.00009 3.14155 D4 -0.00025 0.00001 0.00001 0.00028 0.00029 0.00004 D5 3.14157 0.00000 0.00000 0.00005 0.00006 -3.14156 D6 0.00004 0.00000 0.00000 -0.00007 -0.00007 -0.00003 D7 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D8 -3.14149 0.00000 0.00000 -0.00012 -0.00013 3.14157 D9 -0.00019 0.00001 0.00001 0.00025 0.00026 0.00007 D10 3.14147 0.00000 0.00001 0.00017 0.00018 -3.14154 D11 -3.14148 0.00000 0.00000 -0.00012 -0.00012 3.14159 D12 0.00018 0.00000 -0.00001 -0.00020 -0.00020 -0.00002 D13 3.14155 0.00000 0.00000 0.00003 0.00003 3.14158 D14 0.00011 0.00000 -0.00001 -0.00016 -0.00016 -0.00005 D15 -0.00011 0.00000 0.00000 0.00010 0.00011 0.00000 D16 -3.14154 0.00000 0.00000 -0.00008 -0.00008 3.14156 D17 0.00004 0.00000 0.00000 -0.00006 -0.00006 -0.00002 D18 -3.14148 0.00000 0.00000 -0.00008 -0.00008 -3.14156 D19 -3.14140 -0.00001 -0.00001 -0.00023 -0.00024 3.14154 D20 0.00026 -0.00001 0.00000 -0.00026 -0.00026 0.00000 D21 -0.00012 0.00000 0.00001 0.00017 0.00018 0.00006 D22 3.14141 0.00000 0.00000 0.00020 0.00020 -3.14158 D23 3.14153 0.00000 0.00000 0.00006 0.00006 3.14159 D24 -0.00013 0.00000 0.00000 0.00008 0.00008 -0.00005 Item Value Threshold Converged? Maximum Force 0.001736 0.000450 NO RMS Force 0.000564 0.000300 NO Maximum Displacement 0.018311 0.001800 NO RMS Displacement 0.004132 0.001200 NO Predicted change in Energy=-3.909640D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.449782 1.884618 0.000056 2 6 0 -0.046146 1.882706 0.000531 3 6 0 0.654115 3.099101 -0.000060 4 6 0 -0.055752 4.291913 -0.001021 5 6 0 -2.127737 3.095756 -0.000956 6 1 0 -2.012477 0.960094 0.000456 7 1 0 0.495599 0.944144 0.001275 8 1 0 1.736121 3.124183 0.000235 9 1 0 0.413182 5.266536 -0.001504 10 1 0 -1.924584 5.136530 -0.002155 11 1 0 -3.206225 3.177234 -0.001343 12 7 0 -1.416408 4.256329 -0.001426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403638 0.000000 3 C 2.429271 1.403561 0.000000 4 C 2.781796 2.409226 1.388060 0.000000 5 C 1.387976 2.409255 2.781854 2.392470 0.000000 6 H 1.082298 2.172020 3.418489 3.863909 2.138770 7 H 2.160787 1.083691 2.160780 3.392867 3.392835 8 H 3.418552 2.172036 1.082296 2.138785 3.863962 9 H 3.861089 3.414864 2.180786 1.081569 3.341939 10 H 3.286392 3.757114 3.286459 2.050833 2.050861 11 H 2.180814 3.414953 3.861131 3.341854 1.081561 12 N 2.371947 2.740750 2.371971 1.361121 1.361220 6 7 8 9 10 6 H 0.000000 7 H 2.508127 0.000000 8 H 4.328425 2.508280 0.000000 9 H 4.942597 4.323179 2.517905 0.000000 10 H 4.177361 4.840805 4.177356 2.341379 0.000000 11 H 2.518084 4.323216 4.942630 4.179149 2.341248 12 N 3.349697 3.824441 3.349656 2.089956 1.016364 11 12 11 H 0.000000 12 N 2.089950 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): 5.7433661 5.6171405 2.8397760 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 66 basis functions, 156 primitive gaussians, 66 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 215.2126898958 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 50 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=3461293. SCF Done: E(RB3LYP) = -248.597262696 A.U. after 9 cycles Convg = 0.5054D-08 -V/T = 2.0059 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 -0.000053553 0.000146177 -0.000000214 2 6 -0.000321743 0.000474109 -0.000008907 3 6 -0.000100633 0.000193725 0.000003912 4 6 0.000731030 -0.000157334 -0.000001633 5 6 -0.000216946 -0.000629630 0.000008069 6 1 0.000078243 -0.000001237 0.000000150 7 1 0.000050907 -0.000077189 0.000002541 8 1 -0.000038051 -0.000078092 0.000000821 9 1 -0.000152544 0.000112820 0.000000603 10 1 -0.000017706 0.000040773 0.000000806 11 1 -0.000023786 0.000177553 -0.000001978 12 7 0.000064781 -0.000201674 -0.000004170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000731030 RMS 0.000206841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000400584 RMS 0.000143863 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= -4.26D-05 DEPred=-3.91D-05 R= 1.09D+00 SS= 1.41D+00 RLast= 2.02D-02 DXNew= 8.4853D-01 6.0515D-02 Trust test= 1.09D+00 RLast= 2.02D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.01758 0.01832 0.01952 0.01989 0.02071 Eigenvalues --- 0.02153 0.02155 0.02155 0.02157 0.13073 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16119 Eigenvalues --- 0.20882 0.22000 0.22512 0.33707 0.33717 Eigenvalues --- 0.33722 0.33725 0.33786 0.34924 0.42142 Eigenvalues --- 0.42829 0.46447 0.46467 0.46573 0.52067 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.31020389D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.11711 -0.11711 Iteration 1 RMS(Cart)= 0.00101141 RMS(Int)= 0.00000097 Iteration 2 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.65249 -0.00010 0.00011 -0.00034 -0.00023 2.65226 R2 2.62289 -0.00036 0.00044 -0.00111 -0.00067 2.62222 R3 2.04525 -0.00004 -0.00003 -0.00012 -0.00015 2.04510 R4 2.65235 -0.00006 0.00014 -0.00025 -0.00012 2.65223 R5 2.04788 0.00009 -0.00010 0.00035 0.00025 2.04813 R6 2.62305 -0.00040 0.00042 -0.00119 -0.00077 2.62228 R7 2.04524 -0.00004 -0.00003 -0.00012 -0.00015 2.04509 R8 2.04387 0.00004 -0.00002 0.00012 0.00010 2.04397 R9 2.57215 0.00028 0.00004 0.00067 0.00071 2.57286 R10 2.04385 0.00004 -0.00002 0.00013 0.00011 2.04396 R11 2.57233 0.00023 0.00002 0.00057 0.00059 2.57292 R12 1.92065 0.00004 -0.00003 0.00013 0.00010 1.92075 A1 2.08247 -0.00010 -0.00034 -0.00040 -0.00074 2.08173 A2 2.11618 -0.00002 -0.00009 -0.00015 -0.00024 2.11594 A3 2.08454 0.00012 0.00043 0.00055 0.00098 2.08552 A4 2.09178 0.00036 0.00048 0.00140 0.00188 2.09366 A5 2.09565 -0.00017 -0.00023 -0.00066 -0.00089 2.09476 A6 2.09575 -0.00019 -0.00025 -0.00074 -0.00098 2.09477 A7 2.08242 -0.00009 -0.00034 -0.00039 -0.00073 2.08169 A8 2.11632 -0.00003 -0.00010 -0.00021 -0.00032 2.11601 A9 2.08444 0.00013 0.00044 0.00060 0.00104 2.08549 A10 2.15632 0.00031 0.00103 0.00132 0.00235 2.15867 A11 2.08148 -0.00023 -0.00001 -0.00107 -0.00109 2.08039 A12 2.04539 -0.00007 -0.00102 -0.00025 -0.00126 2.04413 A13 2.15651 0.00029 0.00101 0.00124 0.00225 2.15876 A14 2.08142 -0.00023 -0.00001 -0.00106 -0.00107 2.08035 A15 2.04525 -0.00007 -0.00100 -0.00018 -0.00118 2.04407 A16 2.14680 0.00029 0.00022 0.00153 0.00175 2.14855 A17 2.06824 -0.00015 -0.00012 -0.00079 -0.00091 2.06733 A18 2.06814 -0.00014 -0.00010 -0.00074 -0.00084 2.06730 D1 -0.00003 0.00000 -0.00002 0.00006 0.00004 0.00001 D2 -3.14154 0.00000 0.00003 -0.00011 -0.00008 3.14156 D3 3.14155 0.00000 -0.00001 0.00008 0.00007 -3.14157 D4 0.00004 0.00000 0.00003 -0.00009 -0.00006 -0.00002 D5 -3.14156 0.00000 0.00001 -0.00005 -0.00004 3.14158 D6 -0.00003 0.00000 -0.00001 0.00007 0.00006 0.00003 D7 0.00004 0.00000 0.00000 -0.00007 -0.00007 -0.00002 D8 3.14157 0.00000 -0.00001 0.00006 0.00004 -3.14158 D9 0.00007 0.00000 0.00003 -0.00014 -0.00011 -0.00004 D10 -3.14154 0.00000 0.00002 -0.00010 -0.00008 3.14157 D11 3.14159 0.00000 -0.00001 0.00003 0.00001 -3.14159 D12 -0.00002 0.00000 -0.00002 0.00007 0.00004 0.00002 D13 3.14158 0.00000 0.00000 0.00002 0.00003 -3.14158 D14 -0.00005 0.00000 -0.00002 0.00009 0.00007 0.00002 D15 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 D16 3.14156 0.00000 -0.00001 0.00005 0.00004 -3.14158 D17 -0.00002 0.00000 -0.00001 0.00005 0.00004 0.00002 D18 -3.14156 0.00000 -0.00001 -0.00004 -0.00005 3.14157 D19 3.14154 0.00000 -0.00003 0.00011 0.00008 -3.14156 D20 0.00000 0.00000 -0.00003 0.00002 -0.00001 -0.00001 D21 0.00006 0.00000 0.00002 -0.00013 -0.00011 -0.00005 D22 -3.14158 0.00000 0.00002 -0.00004 -0.00002 3.14159 D23 3.14159 0.00000 0.00001 -0.00001 -0.00001 3.14159 D24 -0.00005 0.00000 0.00001 0.00007 0.00008 0.00003 Item Value Threshold Converged? Maximum Force 0.000401 0.000450 YES RMS Force 0.000144 0.000300 YES Maximum Displacement 0.002806 0.001800 NO RMS Displacement 0.001011 0.001200 YES Predicted change in Energy=-2.593543D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.450279 1.884332 0.000046 2 6 0 -0.046764 1.883735 0.000480 3 6 0 0.654609 3.099419 -0.000048 4 6 0 -0.054798 4.292028 -0.001043 5 6 0 -2.128301 3.095023 -0.000918 6 1 0 -2.011846 0.959216 0.000462 7 1 0 0.495089 0.945081 0.001262 8 1 0 1.736564 3.123140 0.000293 9 1 0 0.412075 5.267702 -0.001507 10 1 0 -1.923971 5.135508 -0.002167 11 1 0 -3.206676 3.178719 -0.001313 12 7 0 -1.415797 4.255242 -0.001456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403516 0.000000 3 C 2.430431 1.403499 0.000000 4 C 2.782872 2.408307 1.387652 0.000000 5 C 1.387620 2.408322 2.782914 2.394209 0.000000 6 H 1.082218 2.171700 3.419130 3.864929 2.138980 7 H 2.160243 1.083825 2.160236 3.391820 3.391818 8 H 3.419155 2.171724 1.082215 2.138990 3.864968 9 H 3.862067 3.414933 2.181806 1.081623 3.342759 10 H 3.285504 3.754722 3.285535 2.050674 2.050690 11 H 2.181827 3.414972 3.862100 3.342723 1.081619 12 N 2.371162 2.738303 2.371184 1.361496 1.361532 6 7 8 9 10 6 H 0.000000 7 H 2.506974 0.000000 8 H 4.328181 2.507032 0.000000 9 H 4.943526 4.323419 2.520599 0.000000 10 H 4.177217 4.838547 4.177218 2.339783 0.000000 11 H 2.520678 4.323449 4.943553 4.178422 2.339734 12 N 3.349488 3.822128 3.349484 2.089543 1.016419 11 12 11 H 0.000000 12 N 2.089533 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): 5.7381733 5.6231836 2.8400483 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 66 basis functions, 156 primitive gaussians, 66 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 215.2193514303 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 50 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=3461293. SCF Done: E(RB3LYP) = -248.597265209 A.U. after 8 cycles Convg = 0.3636D-08 -V/T = 2.0059 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 0.000022383 0.000064865 0.000000767 2 6 -0.000002304 -0.000021699 0.000004017 3 6 -0.000068523 0.000034912 -0.000002740 4 6 0.000024950 -0.000044122 0.000001097 5 6 0.000031906 -0.000016814 -0.000005110 6 1 0.000028148 -0.000026112 -0.000000123 7 1 0.000012775 -0.000018567 -0.000001341 8 1 0.000008708 -0.000041462 -0.000000103 9 1 -0.000014984 -0.000004344 -0.000000469 10 1 -0.000001025 0.000004835 -0.000000816 11 1 0.000010452 0.000007008 0.000000942 12 7 -0.000052486 0.000061500 0.000003878 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068523 RMS 0.000026760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000056487 RMS 0.000020053 Search for a local minimum. Step number 4 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.51D-06 DEPred=-2.59D-06 R= 9.69D-01 SS= 1.41D+00 RLast= 5.59D-03 DXNew= 8.4853D-01 1.6770D-02 Trust test= 9.69D-01 RLast= 5.59D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01758 0.01831 0.01952 0.01990 0.02071 Eigenvalues --- 0.02153 0.02155 0.02155 0.02157 0.12111 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16316 Eigenvalues --- 0.21993 0.22021 0.23353 0.33710 0.33721 Eigenvalues --- 0.33723 0.33755 0.33772 0.34664 0.42098 Eigenvalues --- 0.42155 0.46424 0.46467 0.46829 0.52431 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-4.40628471D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.95863 0.04904 -0.00768 Iteration 1 RMS(Cart)= 0.00012914 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.65226 -0.00005 0.00002 -0.00013 -0.00012 2.65214 R2 2.62222 0.00001 0.00006 -0.00005 0.00000 2.62222 R3 2.04510 0.00001 0.00000 0.00001 0.00002 2.04511 R4 2.65223 -0.00004 0.00001 -0.00010 -0.00009 2.65214 R5 2.04813 0.00002 -0.00002 0.00008 0.00007 2.04820 R6 2.62228 0.00000 0.00006 -0.00008 -0.00002 2.62226 R7 2.04509 0.00001 0.00000 0.00001 0.00002 2.04511 R8 2.04397 -0.00001 -0.00001 -0.00002 -0.00003 2.04394 R9 2.57286 0.00001 -0.00003 0.00006 0.00004 2.57289 R10 2.04396 -0.00001 -0.00001 -0.00002 -0.00003 2.04394 R11 2.57292 0.00000 -0.00002 0.00003 0.00000 2.57293 R12 1.92075 0.00000 -0.00001 0.00002 0.00001 1.92076 A1 2.08173 0.00003 0.00001 0.00009 0.00010 2.08183 A2 2.11594 -0.00005 0.00000 -0.00029 -0.00029 2.11565 A3 2.08552 0.00002 -0.00001 0.00020 0.00019 2.08570 A4 2.09366 -0.00003 -0.00005 -0.00010 -0.00014 2.09352 A5 2.09476 0.00002 0.00002 0.00006 0.00008 2.09484 A6 2.09477 0.00001 0.00002 0.00003 0.00006 2.09483 A7 2.08169 0.00003 0.00001 0.00010 0.00011 2.08180 A8 2.11601 -0.00006 0.00001 -0.00032 -0.00031 2.11570 A9 2.08549 0.00003 -0.00001 0.00022 0.00021 2.08569 A10 2.15867 0.00000 -0.00003 0.00009 0.00006 2.15873 A11 2.08039 0.00002 0.00004 0.00002 0.00006 2.08045 A12 2.04413 -0.00002 -0.00001 -0.00011 -0.00012 2.04401 A13 2.15876 0.00000 -0.00003 0.00005 0.00003 2.15879 A14 2.08035 0.00002 0.00004 0.00003 0.00007 2.08042 A15 2.04407 -0.00002 -0.00002 -0.00008 -0.00010 2.04397 A16 2.14855 -0.00006 -0.00006 -0.00014 -0.00019 2.14835 A17 2.06733 0.00003 0.00003 0.00006 0.00009 2.06742 A18 2.06730 0.00003 0.00003 0.00008 0.00011 2.06741 D1 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D2 3.14156 0.00000 0.00001 0.00004 0.00004 -3.14158 D3 -3.14157 0.00000 0.00000 -0.00003 -0.00003 3.14158 D4 -0.00002 0.00000 0.00000 0.00002 0.00003 0.00001 D5 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D6 0.00003 0.00000 0.00000 -0.00004 -0.00005 -0.00002 D7 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 D8 -3.14158 0.00000 0.00000 -0.00003 -0.00003 3.14158 D9 -0.00004 0.00000 0.00001 0.00005 0.00006 0.00002 D10 3.14157 0.00000 0.00000 0.00003 0.00003 -3.14158 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 0.00002 0.00000 0.00000 -0.00002 -0.00003 -0.00001 D13 -3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14159 D14 0.00002 0.00000 0.00000 -0.00003 -0.00004 -0.00001 D15 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D16 -3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14159 D17 0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D18 3.14157 0.00000 0.00000 0.00003 0.00003 -3.14158 D19 -3.14156 0.00000 -0.00001 -0.00005 -0.00005 3.14157 D20 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D21 -0.00005 0.00000 0.00001 0.00006 0.00007 0.00002 D22 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D23 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D24 0.00003 0.00000 0.00000 -0.00004 -0.00005 -0.00002 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000527 0.001800 YES RMS Displacement 0.000129 0.001200 YES Predicted change in Energy=-4.638162D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4035 -DE/DX = -0.0001 ! ! R2 R(1,5) 1.3876 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0822 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4035 -DE/DX = 0.0 ! ! R5 R(2,7) 1.0838 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3877 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0822 -DE/DX = 0.0 ! ! R8 R(4,9) 1.0816 -DE/DX = 0.0 ! ! R9 R(4,12) 1.3615 -DE/DX = 0.0 ! ! R10 R(5,11) 1.0816 -DE/DX = 0.0 ! ! R11 R(5,12) 1.3615 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0164 -DE/DX = 0.0 ! ! A1 A(2,1,5) 119.2744 -DE/DX = 0.0 ! ! A2 A(2,1,6) 121.2343 -DE/DX = -0.0001 ! ! A3 A(5,1,6) 119.4913 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.9579 -DE/DX = 0.0 ! ! A5 A(1,2,7) 120.0207 -DE/DX = 0.0 ! ! A6 A(3,2,7) 120.0214 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.272 -DE/DX = 0.0 ! ! A8 A(2,3,8) 121.2383 -DE/DX = -0.0001 ! ! A9 A(4,3,8) 119.4897 -DE/DX = 0.0 ! ! A10 A(3,4,9) 123.6826 -DE/DX = 0.0 ! ! A11 A(3,4,12) 119.1975 -DE/DX = 0.0 ! ! A12 A(9,4,12) 117.12 -DE/DX = 0.0 ! ! A13 A(1,5,11) 123.688 -DE/DX = 0.0 ! ! A14 A(1,5,12) 119.1954 -DE/DX = 0.0 ! ! A15 A(11,5,12) 117.1165 -DE/DX = 0.0 ! ! A16 A(4,12,5) 123.1028 -DE/DX = -0.0001 ! ! A17 A(4,12,10) 118.4494 -DE/DX = 0.0 ! ! A18 A(5,12,10) 118.4478 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 0.0006 -DE/DX = 0.0 ! ! D2 D(5,1,2,7) -180.0018 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 180.0014 -DE/DX = 0.0 ! ! D4 D(6,1,2,7) -0.0011 -DE/DX = 0.0 ! ! D5 D(2,1,5,11) -180.0006 -DE/DX = 0.0 ! ! D6 D(2,1,5,12) 0.0017 -DE/DX = 0.0 ! ! D7 D(6,1,5,11) -0.0014 -DE/DX = 0.0 ! ! D8 D(6,1,5,12) 180.0009 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0021 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) -180.0014 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) -179.9997 -DE/DX = 0.0 ! ! D12 D(7,2,3,8) 0.0011 -DE/DX = 0.0 ! ! D13 D(2,3,4,9) 180.0005 -DE/DX = 0.0 ! ! D14 D(2,3,4,12) 0.0013 -DE/DX = 0.0 ! ! D15 D(8,3,4,9) -0.0002 -DE/DX = 0.0 ! ! D16 D(8,3,4,12) 180.0006 -DE/DX = 0.0 ! ! D17 D(3,4,12,5) 0.0011 -DE/DX = 0.0 ! ! D18 D(3,4,12,10) -180.0012 -DE/DX = 0.0 ! ! D19 D(9,4,12,5) 180.0018 -DE/DX = 0.0 ! ! D20 D(9,4,12,10) -0.0004 -DE/DX = 0.0 ! ! D21 D(1,5,12,4) -0.0026 -DE/DX = 0.0 ! ! D22 D(1,5,12,10) -180.0004 -DE/DX = 0.0 ! ! D23 D(11,5,12,4) -180.0004 -DE/DX = 0.0 ! ! D24 D(11,5,12,10) 0.0018 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.450279 1.884332 0.000046 2 6 0 -0.046764 1.883735 0.000480 3 6 0 0.654609 3.099419 -0.000048 4 6 0 -0.054798 4.292028 -0.001043 5 6 0 -2.128301 3.095023 -0.000918 6 1 0 -2.011846 0.959216 0.000462 7 1 0 0.495089 0.945081 0.001262 8 1 0 1.736564 3.123140 0.000293 9 1 0 0.412075 5.267702 -0.001507 10 1 0 -1.923971 5.135508 -0.002167 11 1 0 -3.206676 3.178719 -0.001313 12 7 0 -1.415797 4.255242 -0.001456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403516 0.000000 3 C 2.430431 1.403499 0.000000 4 C 2.782872 2.408307 1.387652 0.000000 5 C 1.387620 2.408322 2.782914 2.394209 0.000000 6 H 1.082218 2.171700 3.419130 3.864929 2.138980 7 H 2.160243 1.083825 2.160236 3.391820 3.391818 8 H 3.419155 2.171724 1.082215 2.138990 3.864968 9 H 3.862067 3.414933 2.181806 1.081623 3.342759 10 H 3.285504 3.754722 3.285535 2.050674 2.050690 11 H 2.181827 3.414972 3.862100 3.342723 1.081619 12 N 2.371162 2.738303 2.371184 1.361496 1.361532 6 7 8 9 10 6 H 0.000000 7 H 2.506974 0.000000 8 H 4.328181 2.507032 0.000000 9 H 4.943526 4.323419 2.520599 0.000000 10 H 4.177217 4.838547 4.177218 2.339783 0.000000 11 H 2.520678 4.323449 4.943553 4.178422 2.339734 12 N 3.349488 3.822128 3.349484 2.089543 1.016419 11 12 11 H 0.000000 12 N 2.089533 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): 5.7381733 5.6231836 2.8400483 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.63402 -10.45868 -10.45865 -10.41631 -10.40687 Alpha occ. eigenvalues -- -10.40687 -1.21901 -1.03204 -0.99891 -0.86946 Alpha occ. eigenvalues -- -0.86436 -0.79513 -0.71099 -0.70410 -0.67044 Alpha occ. eigenvalues -- -0.65764 -0.64195 -0.58002 -0.57855 -0.51014 Alpha occ. eigenvalues -- -0.48119 Alpha virt. eigenvalues -- -0.26017 -0.21942 -0.12647 -0.07623 -0.05927 Alpha virt. eigenvalues -- -0.04336 -0.03745 -0.00508 0.01211 0.05903 Alpha virt. eigenvalues -- 0.08113 0.10099 0.10958 0.24718 0.26256 Alpha virt. eigenvalues -- 0.30893 0.33707 0.36629 0.39079 0.39295 Alpha virt. eigenvalues -- 0.40605 0.42822 0.42972 0.45269 0.45751 Alpha virt. eigenvalues -- 0.47194 0.48998 0.59246 0.63729 0.65228 Alpha virt. eigenvalues -- 0.65997 0.69341 0.70141 0.76368 0.77005 Alpha virt. eigenvalues -- 0.80864 0.81904 0.90849 0.96370 0.98959 Alpha virt. eigenvalues -- 1.04816 1.13673 1.27671 1.32365 1.62943 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.858104 0.499926 -0.038843 -0.030306 0.545355 0.366636 2 C 0.499926 4.866574 0.499943 -0.046065 -0.046064 -0.021994 3 C -0.038843 0.499943 4.858118 0.545338 -0.030309 0.003711 4 C -0.030306 -0.046065 0.545338 4.798186 -0.052281 0.000203 5 C 0.545355 -0.046064 -0.030309 -0.052281 4.798200 -0.029011 6 H 0.366636 -0.021994 0.003711 0.000203 -0.029011 0.451171 7 H -0.028184 0.365040 -0.028183 0.004271 0.004271 -0.003403 8 H 0.003710 -0.021990 0.366634 -0.029011 0.000203 -0.000097 9 H 0.000017 0.003355 -0.016037 0.369100 0.002740 0.000005 10 H 0.003223 -0.000122 0.003223 -0.020850 -0.020849 -0.000087 11 H -0.016035 0.003355 0.000017 0.002740 0.369099 -0.002270 12 N -0.029328 -0.042622 -0.029322 0.278873 0.278880 0.003768 7 8 9 10 11 12 1 C -0.028184 0.003710 0.000017 0.003223 -0.016035 -0.029328 2 C 0.365040 -0.021990 0.003355 -0.000122 0.003355 -0.042622 3 C -0.028183 0.366634 -0.016037 0.003223 0.000017 -0.029322 4 C 0.004271 -0.029011 0.369100 -0.020850 0.002740 0.278873 5 C 0.004271 0.000203 0.002740 -0.020849 0.369099 0.278880 6 H -0.003403 -0.000097 0.000005 -0.000087 -0.002270 0.003768 7 H 0.459191 -0.003402 -0.000091 0.000010 -0.000091 0.000025 8 H -0.003402 0.451157 -0.002270 -0.000087 0.000005 0.003768 9 H -0.000091 -0.002270 0.436925 -0.003383 -0.000099 -0.043635 10 H 0.000010 -0.000087 -0.003383 0.319152 -0.003383 0.321859 11 H -0.000091 0.000005 -0.000099 -0.003383 0.436921 -0.043636 12 N 0.000025 0.003768 -0.043635 0.321859 -0.043636 6.934377 Mulliken atomic charges: 1 1 C -0.134275 2 C -0.059336 3 C -0.134290 4 C 0.179803 5 C 0.179767 6 H 0.231369 7 H 0.230546 8 H 0.231381 9 H 0.253374 10 H 0.401294 11 H 0.253377 12 N -0.633008 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.097093 2 C 0.171210 3 C 0.097091 4 C 0.433176 5 C 0.433143 12 N -0.231714 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 1968.7152 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.5796 Y= 16.5920 Z= -0.0038 Tot= 17.2124 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.6110 YY= 38.8454 ZZ= -35.8269 XY= -17.1253 XZ= 0.0094 YZ= -0.0244 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.4135 YY= 43.0429 ZZ= -31.6294 XY= -17.1253 XZ= 0.0094 YZ= -0.0244 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 36.3287 YYY= 35.6805 ZZZ= 0.0516 XYY= -51.8000 XXY= -41.7372 XXZ= -0.0050 XZZ= 26.2975 YZZ= -110.1395 YYZ= -0.1121 XYZ= 0.0419 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -249.6181 YYYY= -447.5862 ZZZZ= -34.5710 XXXY= 96.3088 XXXZ= -0.0090 YYYX= -139.7392 YYYZ= -0.4420 ZZZX= -0.0760 ZZZY= 0.2362 XXYY= -177.1844 XXZZ= -73.1116 YYZZ= -391.2747 XXYZ= -0.0243 YYXZ= 0.1693 ZZXY= 79.8699 N-N= 2.152193514303D+02 E-N=-9.976520960878D+02 KE= 2.471423582150D+02 1\1\GINC-CX1-15-36-2\FOpt\RB3LYP\6-31G\C5H6N1(1+)\SCAN-USER-1\16-Oct-2 012\0\\# opt b3lyp/6-31g nosymm geom=connectivity\\Title Card Required \\1,1\C,-1.4502793924,1.8843315059,0.0000458429\C,-0.0467638522,1.8837 353268,0.0004795351\C,0.6546094243,3.099418588,-0.0000484637\C,-0.0547 978667,4.2920284928,-0.0010427928\C,-2.1283005811,3.0950232992,-0.0009 182535\H,-2.0118455743,0.9592158243,0.0004617044\H,0.4950885237,0.9450 806378,0.0012620062\H,1.736564482,3.1231404936,0.0002934668\H,0.412074 5743,5.2677021154,-0.0015072438\H,-1.9239708055,5.1355076593,-0.002167 2623\H,-3.206676078,3.1787190193,-0.0013132953\N,-1.415797254,4.255242 4776,-0.0014562441\\Version=EM64L-G09RevB.01\HF=-248.5972652\RMSD=3.63 6e-09\RMSF=2.676e-05\Dipole=-0.3707155,0.6422417,-0.000506\Quadrupole= -8.485635,32.0013227,-23.5156877,-12.7322671,0.0070159,-0.0181369\PG=C 01 [X(C5H6N1)]\\@ "THE ACADEMIC HIERARCHY" THE PRESIDENT: LEAPS TALL BUILDINGS IN A SINGLE BOUND, IS MORE POWERFUL THAN A LOCOMOTIVE, IS FASTER THAN A SPEEDING BULLET, WALKS ON WATER, GIVES POLICY TO GOD. THE VICE PRESIDENT FOR ACADEMIC AFFAIRS: LEAPS SHORT BUILDINGS IN A SINGLE BOUND, IS MORE POWERFUL THAN A SWITCH ENGINE, IS JUST AS FAST AS A SPEEDING BULLET, WALKS ON WATER IF SEA IS CALM, TALKS WITH GOD. PROFESSOR: LEAPS SHORT BUILDINGS WITH A RUNNING START AND FAVORABLE WINDS, IS ALMOST AS POWERFUL AS A SWITCH ENGINE, CAN FIRE A SPEEDING BULLET, WALKS ON WATER IN AN INDOOR SWIMMING POOL, TALKS WITH GOD IF SPECIAL REQUEST IS APPROVED. ASSOCIATE PROFESSOR: BARELY CLEARS A QUONSET HUT, LOSES TUG OF WAR WITH LOCOMOTIVE, MISFIRES FREQUENTLY, SWIMS WELL, IS OCCASIONALLY ADDRESSED BY GOD. ASSISTANT PROFESSOR: MAKES HIGH MARKS ON WALLS WHEN TRYING TO LEAP TALL BUILDINGS, IS RUN OVER BY LOCOMOTIVES, CAN SOMETIMES HANDLE A GUN WITHOUT INFLICTING SELF INJURY, DOG PADDLES, TALKS TO ANIMALS. GRADUATE STUDENT: RUNS INTO BUILDINGS, RECOGNIZES LOCOMOTIVES TWO OUT OF THREE TIMES, IS NOT ISSUED AMMUNITION, CAN STAY AFLOAT WITH A LIFE JACKET, TALKS TO WALLS. UNDERGRADUATE AND WORK STUDY STUDENT: FALLS OVER DOORSTEP WHEN TRYING TO ENTER BUILDINGS, SAYS, "LOOK AT THE CHOO-CHOO," WETS HIMSELF WITH A WATER PISTOL, PLAYS IN MUD PUDDLES, MUMBLES TO HIMSELF. DEPARTMENT SECRETARY: LIFTS TALL BUILDINGS AND WALKS UNDER THEM, KICKS LOCOMOTIVES OFF THE TRACKS, CATCHES SPEEDING BULLETS IN HER TEETH AND EATS THEM, FREEZES WATER WITH A SINGLE GLANCE, IS GOD. Job cpu time: 0 days 0 hours 1 minutes 14.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 16 13:18:24 2012.