Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2232. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.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, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 08-Mar-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\wf710\Desktop\3rdyearlab\Part TWO\pyridinium (positive ly)\wfong_pyridinium_optimisation.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------- pyridinium optimisation ----------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -2.04835 -0.16539 0. C -0.65319 -0.16539 0. C 0.04435 1.04236 0. C -0.6533 2.25087 -0.0012 C -2.74573 1.04258 -0.00068 H -2.59811 -1.11771 0.00045 H -0.10368 -1.11791 0.00132 H 1.14403 1.04244 0.00063 H -0.1031 3.20301 -0.00126 H -2.59825 3.20307 -0.00263 H -3.84533 1.04276 -0.00086 N -2.04813 2.25079 -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 -2.048346 -0.165394 0.000000 2 6 0 -0.653186 -0.165394 0.000000 3 6 0 0.044352 1.042357 0.000000 4 6 0 -0.653302 2.250866 -0.001199 5 6 0 -2.745728 1.042582 -0.000682 6 1 0 -2.598105 -1.117711 0.000450 7 1 0 -0.103678 -1.117907 0.001315 8 1 0 1.144032 1.042437 0.000634 9 1 0 -0.103102 3.203009 -0.001258 10 1 0 -2.598249 3.203069 -0.002631 11 1 0 -3.845332 1.042765 -0.000862 12 7 0 -2.048127 2.250788 -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 Stoichiometry C5H6N(1+) Framework group C1[X(C5H6N)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.729028 1.208645 0.000006 2 6 0 -1.427391 0.000854 -0.000367 3 6 0 -0.731001 -1.207559 0.000195 4 6 0 0.664426 -1.208532 -0.000068 5 6 0 0.665801 1.207703 0.000259 6 1 0 -1.278262 2.161265 0.000013 7 1 0 -2.527046 0.001935 0.000211 8 1 0 -1.281389 -2.159593 0.000535 9 1 0 1.213288 -2.161447 0.000316 10 1 0 2.462315 -0.001426 -0.000390 11 1 0 1.216378 2.159540 0.000374 12 7 0 1.362554 -0.000992 -0.000174 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6864696 5.4531729 2.7836893 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted cartesian basis functions of A symmetry. There are 120 symmetry adapted basis functions of A symmetry. 120 basis functions, 210 primitive gaussians, 120 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= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 8.30D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=27367172. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -248.657074109 A.U. after 13 cycles NFock= 13 Conv=0.74D-08 -V/T= 2.0120 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.64386 -10.46358 -10.46346 -10.41714 -10.40885 Alpha occ. eigenvalues -- -10.40882 -1.18603 -1.02069 -0.98085 -0.85706 Alpha occ. eigenvalues -- -0.84559 -0.77223 -0.70196 -0.69247 -0.66055 Alpha occ. eigenvalues -- -0.64267 -0.62501 -0.57141 -0.57043 -0.50638 Alpha occ. eigenvalues -- -0.47439 Alpha virt. eigenvalues -- -0.26302 -0.21944 -0.14692 -0.07579 -0.07434 Alpha virt. eigenvalues -- -0.05106 -0.04594 -0.01215 0.01196 0.04776 Alpha virt. eigenvalues -- 0.06936 0.09291 0.10272 0.23380 0.24953 Alpha virt. eigenvalues -- 0.30663 0.31420 0.33522 0.35296 0.38693 Alpha virt. eigenvalues -- 0.39405 0.39747 0.40153 0.41201 0.43885 Alpha virt. eigenvalues -- 0.45822 0.49215 0.56397 0.58601 0.60679 Alpha virt. eigenvalues -- 0.62069 0.63162 0.64226 0.70248 0.71110 Alpha virt. eigenvalues -- 0.76121 0.78555 0.86969 0.88954 0.94124 Alpha virt. eigenvalues -- 0.95908 1.02174 1.03516 1.06395 1.16718 Alpha virt. eigenvalues -- 1.17453 1.19811 1.20006 1.21926 1.26633 Alpha virt. eigenvalues -- 1.49416 1.51167 1.54312 1.65741 1.66675 Alpha virt. eigenvalues -- 1.70184 1.72647 1.75235 1.76092 1.76142 Alpha virt. eigenvalues -- 1.81171 1.84832 1.85663 2.05455 2.06662 Alpha virt. eigenvalues -- 2.09657 2.11041 2.13006 2.17423 2.18550 Alpha virt. eigenvalues -- 2.18918 2.22818 2.23504 2.24409 2.26368 Alpha virt. eigenvalues -- 2.26379 2.35335 2.36907 2.38616 2.42131 Alpha virt. eigenvalues -- 2.52874 2.57188 2.57294 2.76574 2.79884 Alpha virt. eigenvalues -- 2.85610 2.92757 3.00604 3.01076 3.10897 Alpha virt. eigenvalues -- 3.23412 3.26171 3.68940 3.86597 3.93856 Alpha virt. eigenvalues -- 3.95826 4.11436 4.20738 4.53097 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.782058 0.515779 -0.025527 -0.032359 0.543385 0.381093 2 C 0.515779 4.756168 0.516074 -0.034082 -0.034080 -0.027468 3 C -0.025527 0.516074 4.782298 0.542954 -0.032376 0.004074 4 C -0.032359 -0.034082 0.542954 4.726825 -0.051216 0.000192 5 C 0.543385 -0.034080 -0.032376 -0.051216 4.726772 -0.033126 6 H 0.381093 -0.027468 0.004074 0.000192 -0.033126 0.489733 7 H -0.033245 0.377366 -0.033243 0.004336 0.004338 -0.004622 8 H 0.004071 -0.027460 0.381078 -0.033114 0.000193 -0.000116 9 H 0.000182 0.003351 -0.026212 0.378324 0.002352 0.000007 10 H 0.002662 -0.000014 0.002662 -0.023494 -0.023492 -0.000074 11 H -0.026198 0.003353 0.000181 0.002355 0.378348 -0.003316 12 N -0.012861 -0.040556 -0.012862 0.341347 0.341134 0.003079 7 8 9 10 11 12 1 C -0.033245 0.004071 0.000182 0.002662 -0.026198 -0.012861 2 C 0.377366 -0.027460 0.003351 -0.000014 0.003353 -0.040556 3 C -0.033243 0.381078 -0.026212 0.002662 0.000181 -0.012862 4 C 0.004336 -0.033114 0.378324 -0.023494 0.002355 0.341347 5 C 0.004338 0.000193 0.002352 -0.023492 0.378348 0.341134 6 H -0.004622 -0.000116 0.000007 -0.000074 -0.003316 0.003079 7 H 0.498791 -0.004620 -0.000108 0.000009 -0.000108 -0.000020 8 H -0.004620 0.489721 -0.003311 -0.000074 0.000007 0.003075 9 H -0.000108 -0.003311 0.470107 -0.003008 -0.000087 -0.035933 10 H 0.000009 -0.000074 -0.003008 0.352685 -0.003009 0.332705 11 H -0.000108 0.000007 -0.000087 -0.003009 0.470174 -0.035965 12 N -0.000020 0.003075 -0.035933 0.332705 -0.035965 6.629244 Mulliken charges: 1 1 C -0.099042 2 C -0.008432 3 C -0.099102 4 C 0.177932 5 C 0.177768 6 H 0.190544 7 H 0.191127 8 H 0.190549 9 H 0.214337 10 H 0.362440 11 H 0.214266 12 N -0.512386 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.091502 2 C 0.182695 3 C 0.091447 4 C 0.392269 5 C 0.392034 12 N -0.149947 Electronic spatial extent (au): = 443.7085 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9014 Y= -0.0023 Z= 0.0005 Tot= 1.9014 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.9482 YY= -20.0930 ZZ= -35.7728 XY= -0.0037 XZ= -0.0017 YZ= -0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.9898 YY= 3.8450 ZZ= -11.8348 XY= -0.0037 XZ= -0.0017 YZ= -0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.6118 YYY= -0.0145 ZZZ= 0.0001 XYY= 2.7453 XXY= -0.0023 XXZ= -0.0009 XZZ= 1.4821 YZZ= -0.0013 YYZ= 0.0061 XYZ= 0.0017 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -169.6506 YYYY= -204.1049 ZZZZ= -34.5739 XXXY= -0.0204 XXXZ= -0.0191 YYYX= -0.0107 YYYZ= -0.0067 ZZZX= -0.0015 ZZZY= -0.0007 XXYY= -67.3040 XXZZ= -53.7677 YYZZ= -55.0840 XXYZ= -0.0024 YYXZ= 0.0006 ZZXY= -0.0033 N-N= 2.127650094204D+02 E-N=-9.918648925217D+02 KE= 2.457120998400D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007307535 0.000206560 -0.000025546 2 6 0.004287161 -0.007879609 0.000135865 3 6 0.003464534 0.006936010 -0.000060877 4 6 -0.015896572 0.001232447 0.000034361 5 6 0.006752074 0.014772130 -0.000074702 6 1 0.002427327 0.010833897 0.000001842 7 1 -0.004734492 0.008249040 -0.000055687 8 1 -0.010641176 0.003311378 -0.000010022 9 1 -0.012908125 -0.005333336 -0.000022609 10 1 0.027880295 -0.048215175 0.000055597 11 1 0.011030638 0.008470150 0.000001715 12 7 -0.004354128 0.007416507 0.000020062 ------------------------------------------------------------------- Cartesian Forces: Max 0.048215175 RMS 0.011321650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.055695748 RMS 0.011837101 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=-2.02317787D-02 EMin= 1.75816254D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05322847 RMS(Int)= 0.00102906 Iteration 2 RMS(Cart)= 0.00120469 RMS(Int)= 0.00013333 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00013333 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 0.00073 0.00000 0.00538 0.00517 2.64164 R2 2.63584 -0.01233 0.00000 -0.02541 -0.02541 2.61044 R3 2.07796 -0.01060 0.00000 -0.02964 -0.02964 2.04832 R4 2.63562 0.00097 0.00000 0.00584 0.00563 2.64126 R5 2.07805 -0.00951 0.00000 -0.02661 -0.02661 2.05144 R6 2.63697 -0.01267 0.00000 -0.02619 -0.02619 2.61078 R7 2.07809 -0.01064 0.00000 -0.02977 -0.02977 2.04832 R8 2.07809 -0.01108 0.00000 -0.03099 -0.03099 2.04710 R9 2.63584 -0.03716 0.00000 -0.08046 -0.08025 2.55559 R10 2.07795 -0.01103 0.00000 -0.03085 -0.03085 2.04710 R11 2.63643 -0.03720 0.00000 -0.08063 -0.08042 2.55601 R12 2.07825 -0.05570 0.00000 -0.15587 -0.15587 1.92238 A1 2.09437 -0.00457 0.00000 -0.01107 -0.01128 2.08309 A2 2.09435 0.00573 0.00000 0.02464 0.02475 2.11909 A3 2.09447 -0.00116 0.00000 -0.01357 -0.01347 2.08100 A4 2.09455 -0.00543 0.00000 -0.00681 -0.00723 2.08731 A5 2.09406 0.00274 0.00000 0.00353 0.00374 2.09780 A6 2.09458 0.00269 0.00000 0.00329 0.00350 2.09808 A7 2.09429 -0.00453 0.00000 -0.01101 -0.01122 2.08308 A8 2.09462 0.00571 0.00000 0.02460 0.02470 2.11932 A9 2.09427 -0.00117 0.00000 -0.01359 -0.01349 2.08079 A10 2.09407 0.00906 0.00000 0.05394 0.05384 2.14790 A11 2.09429 -0.00044 0.00000 -0.00979 -0.00957 2.08472 A12 2.09483 -0.00862 0.00000 -0.04416 -0.04426 2.05057 A13 2.09453 0.00905 0.00000 0.05380 0.05369 2.14823 A14 2.09440 -0.00050 0.00000 -0.00993 -0.00971 2.08468 A15 2.09426 -0.00855 0.00000 -0.04388 -0.04398 2.05027 A16 2.09448 0.01547 0.00000 0.04861 0.04902 2.14349 A17 2.09459 -0.00776 0.00000 -0.02444 -0.02464 2.06995 A18 2.09411 -0.00771 0.00000 -0.02417 -0.02437 2.06974 D1 0.00056 -0.00002 0.00000 -0.00039 -0.00039 0.00017 D2 3.14078 0.00002 0.00000 0.00057 0.00057 3.14135 D3 -3.14112 -0.00002 0.00000 -0.00038 -0.00037 -3.14149 D4 -0.00091 0.00002 0.00000 0.00058 0.00059 -0.00032 D5 3.14140 0.00000 0.00000 0.00013 0.00014 3.14154 D6 0.00026 -0.00001 0.00000 -0.00020 -0.00019 0.00007 D7 -0.00010 0.00000 0.00000 0.00011 0.00012 0.00002 D8 -3.14124 -0.00001 0.00000 -0.00021 -0.00021 -3.14145 D9 -0.00099 0.00003 0.00000 0.00070 0.00070 -0.00030 D10 3.14093 0.00002 0.00000 0.00049 0.00049 3.14142 D11 -3.14120 -0.00001 0.00000 -0.00027 -0.00026 -3.14147 D12 0.00072 -0.00002 0.00000 -0.00047 -0.00047 0.00024 D13 -3.14153 -0.00001 0.00000 -0.00009 -0.00009 3.14157 D14 0.00060 -0.00001 0.00000 -0.00041 -0.00042 0.00018 D15 -0.00026 0.00000 0.00000 0.00012 0.00012 -0.00014 D16 -3.14132 0.00000 0.00000 -0.00020 -0.00021 -3.14153 D17 0.00023 -0.00001 0.00000 -0.00016 -0.00016 0.00007 D18 -3.14158 0.00000 0.00000 0.00007 0.00007 -3.14151 D19 -3.14083 -0.00002 0.00000 -0.00051 -0.00050 -3.14133 D20 0.00054 -0.00001 0.00000 -0.00028 -0.00027 0.00027 D21 -0.00066 0.00001 0.00000 0.00046 0.00046 -0.00019 D22 3.14116 0.00001 0.00000 0.00023 0.00023 3.14139 D23 3.14138 0.00000 0.00000 0.00011 0.00013 3.14151 D24 0.00001 -0.00001 0.00000 -0.00012 -0.00011 -0.00009 Item Value Threshold Converged? Maximum Force 0.055696 0.000450 NO RMS Force 0.011837 0.000300 NO Maximum Displacement 0.227997 0.001800 NO RMS Displacement 0.053358 0.001200 NO Predicted change in Energy=-1.071484D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.051747 -0.159389 0.000043 2 6 0 -0.653862 -0.164399 0.000349 3 6 0 0.040743 1.048476 -0.000039 4 6 0 -0.667693 2.234581 -0.001077 5 6 0 -2.724550 1.047076 -0.000848 6 1 0 -2.620037 -1.082395 0.000421 7 1 0 -0.111245 -1.104631 0.001279 8 1 0 1.124231 1.079284 0.000345 9 1 0 -0.191365 3.207519 -0.001404 10 1 0 -2.528330 3.082418 -0.002322 11 1 0 -3.805271 1.121465 -0.001172 12 7 0 -2.019646 2.201457 -0.001487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397894 0.000000 3 C 2.416083 1.397692 0.000000 4 C 2.765267 2.399021 1.381567 0.000000 5 C 1.381384 2.399046 2.765294 2.375043 0.000000 6 H 1.083925 2.169922 3.408865 3.848893 2.132034 7 H 2.158480 1.085574 2.158466 3.385260 3.385146 8 H 3.408980 2.169876 1.083925 2.132066 3.848916 9 H 3.846700 3.403490 2.171484 1.083281 3.329346 10 H 3.276652 3.749061 3.276746 2.044700 2.044779 11 H 2.171505 3.403649 3.846707 3.329178 1.083278 12 N 2.361064 2.731784 2.361053 1.352359 1.352584 6 7 8 9 10 6 H 0.000000 7 H 2.508891 0.000000 8 H 4.323470 2.509160 0.000000 9 H 4.929687 4.312896 2.502035 0.000000 10 H 4.165823 4.834635 4.165784 2.340312 0.000000 11 H 2.502355 4.312927 4.929682 4.172762 2.340067 12 N 3.338286 3.817358 3.338149 2.086810 1.017277 11 12 11 H 0.000000 12 N 2.086824 0.000000 Stoichiometry C5H6N(1+) Framework group C1[X(C5H6N)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.715166 1.208091 0.000008 2 6 0 -1.418430 -0.000018 -0.000108 3 6 0 -0.715334 -1.207991 0.000058 4 6 0 0.666082 -1.187500 -0.000022 5 6 0 0.666065 1.187544 0.000077 6 1 0 -1.230382 2.161740 -0.000023 7 1 0 -2.504004 0.000161 0.000069 8 1 0 -1.230383 -2.161730 0.000137 9 1 0 1.270520 -2.086472 0.000120 10 1 0 2.330631 -0.000034 -0.000177 11 1 0 1.270835 2.086290 0.000123 12 7 0 1.313354 -0.000101 -0.000048 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8047416 5.6579391 2.8652002 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted cartesian basis functions of A symmetry. There are 120 symmetry adapted basis functions of A symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 216.1024931338 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 7.60D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wf710\Desktop\3rdyearlab\Part TWO\pyridinium (positively)\wfong_pyridinium_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000002 -0.000329 Ang= -0.04 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=27367172. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -248.667979294 A.U. after 12 cycles NFock= 12 Conv=0.63D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000330092 -0.003022817 -0.000007521 2 6 -0.000335065 0.000386166 0.000038374 3 6 0.002456233 -0.001620047 -0.000016420 4 6 0.000491571 0.001851594 0.000012299 5 6 -0.001837147 0.000706047 -0.000017780 6 1 0.000123820 0.000149166 0.000004332 7 1 -0.000148557 0.000279990 -0.000014500 8 1 -0.000190512 -0.000049615 0.000000690 9 1 -0.001481082 0.000721406 -0.000008897 10 1 0.000186466 -0.000305121 0.000005960 11 1 0.000115266 0.001617653 -0.000000630 12 7 0.000288914 -0.000714421 0.000004092 ------------------------------------------------------------------- Cartesian Forces: Max 0.003022817 RMS 0.000942136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002278750 RMS 0.000767199 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= -1.09D-02 DEPred=-1.07D-02 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 2.42D-01 DXNew= 5.0454D-01 7.2475D-01 Trust test= 1.02D+00 RLast= 2.42D-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 0.15724 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16042 Eigenvalues --- 0.21802 0.22000 0.22036 0.33712 0.33717 Eigenvalues --- 0.33718 0.33724 0.33725 0.34701 0.41848 Eigenvalues --- 0.42089 0.46304 0.46454 0.46467 0.48212 RFO step: Lambda=-1.22072440D-04 EMin= 1.75816234D-02 Quartic linear search produced a step of 0.02063. Iteration 1 RMS(Cart)= 0.00532388 RMS(Int)= 0.00003099 Iteration 2 RMS(Cart)= 0.00003225 RMS(Int)= 0.00000302 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000302 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64164 0.00099 0.00011 0.00220 0.00231 2.64394 R2 2.61044 0.00228 -0.00052 0.00549 0.00497 2.61541 R3 2.04832 -0.00019 -0.00061 0.00003 -0.00058 2.04774 R4 2.64126 0.00109 0.00012 0.00240 0.00251 2.64377 R5 2.05144 -0.00032 -0.00055 -0.00041 -0.00096 2.05048 R6 2.61078 0.00219 -0.00054 0.00531 0.00477 2.61556 R7 2.04832 -0.00019 -0.00061 0.00004 -0.00058 2.04774 R8 2.04710 0.00000 -0.00064 0.00063 -0.00001 2.04710 R9 2.55559 -0.00019 -0.00166 0.00101 -0.00064 2.55495 R10 2.04710 0.00000 -0.00064 0.00063 -0.00001 2.04709 R11 2.55601 -0.00030 -0.00166 0.00076 -0.00089 2.55512 R12 1.92238 -0.00036 -0.00322 0.00214 -0.00108 1.92130 A1 2.08309 -0.00086 -0.00023 -0.00343 -0.00367 2.07942 A2 2.11909 0.00040 0.00051 0.00104 0.00155 2.12064 A3 2.08100 0.00046 -0.00028 0.00239 0.00211 2.08312 A4 2.08731 0.00106 -0.00015 0.00566 0.00550 2.09282 A5 2.09780 -0.00052 0.00008 -0.00276 -0.00268 2.09512 A6 2.09808 -0.00054 0.00007 -0.00290 -0.00283 2.09525 A7 2.08308 -0.00086 -0.00023 -0.00345 -0.00368 2.07939 A8 2.11932 0.00038 0.00051 0.00094 0.00145 2.12077 A9 2.08079 0.00048 -0.00028 0.00251 0.00223 2.08302 A10 2.14790 0.00191 0.00111 0.01052 0.01163 2.15953 A11 2.08472 -0.00044 -0.00020 -0.00210 -0.00229 2.08242 A12 2.05057 -0.00147 -0.00091 -0.00842 -0.00934 2.04123 A13 2.14823 0.00188 0.00111 0.01036 0.01146 2.15969 A14 2.08468 -0.00044 -0.00020 -0.00210 -0.00230 2.08239 A15 2.05027 -0.00144 -0.00091 -0.00826 -0.00917 2.04111 A16 2.14349 0.00153 0.00101 0.00542 0.00644 2.14993 A17 2.06995 -0.00078 -0.00051 -0.00276 -0.00327 2.06668 A18 2.06974 -0.00076 -0.00050 -0.00266 -0.00316 2.06658 D1 0.00017 0.00000 -0.00001 -0.00019 -0.00020 -0.00003 D2 3.14135 0.00001 0.00001 0.00029 0.00030 -3.14153 D3 -3.14149 0.00000 -0.00001 -0.00014 -0.00015 3.14154 D4 -0.00032 0.00001 0.00001 0.00034 0.00036 0.00003 D5 3.14154 0.00000 0.00000 0.00007 0.00008 -3.14156 D6 0.00007 0.00000 0.00000 -0.00011 -0.00012 -0.00005 D7 0.00002 0.00000 0.00000 0.00003 0.00003 0.00005 D8 -3.14145 0.00000 0.00000 -0.00016 -0.00017 3.14157 D9 -0.00030 0.00001 0.00001 0.00036 0.00037 0.00007 D10 3.14142 0.00001 0.00001 0.00023 0.00024 -3.14153 D11 -3.14147 0.00000 -0.00001 -0.00013 -0.00014 3.14158 D12 0.00024 -0.00001 -0.00001 -0.00026 -0.00027 -0.00002 D13 3.14157 0.00000 0.00000 0.00001 0.00001 3.14157 D14 0.00018 -0.00001 -0.00001 -0.00021 -0.00022 -0.00004 D15 -0.00014 0.00000 0.00000 0.00013 0.00013 -0.00001 D16 -3.14153 0.00000 0.00000 -0.00009 -0.00009 3.14156 D17 0.00007 0.00000 0.00000 -0.00011 -0.00011 -0.00004 D18 -3.14151 0.00000 0.00000 -0.00004 -0.00004 -3.14155 D19 -3.14133 -0.00001 -0.00001 -0.00031 -0.00032 3.14153 D20 0.00027 -0.00001 -0.00001 -0.00025 -0.00025 0.00002 D21 -0.00019 0.00001 0.00001 0.00027 0.00028 0.00009 D22 3.14139 0.00000 0.00000 0.00020 0.00021 -3.14159 D23 3.14151 0.00000 0.00000 0.00009 0.00010 -3.14158 D24 -0.00009 0.00000 0.00000 0.00003 0.00002 -0.00007 Item Value Threshold Converged? Maximum Force 0.002279 0.000450 NO RMS Force 0.000767 0.000300 NO Maximum Displacement 0.023447 0.001800 NO RMS Displacement 0.005322 0.001200 NO Predicted change in Energy=-6.863873D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.052982 -0.163280 0.000059 2 6 0 -0.653868 -0.164458 0.000531 3 6 0 0.044750 1.047647 -0.000059 4 6 0 -0.666077 2.235266 -0.001018 5 6 0 -2.725948 1.046103 -0.000956 6 1 0 -2.620012 -1.086701 0.000448 7 1 0 -0.111444 -1.104217 0.001273 8 1 0 1.127970 1.077024 0.000226 9 1 0 -0.202000 3.214102 -0.001505 10 1 0 -2.525927 3.078301 -0.002150 11 1 0 -3.805658 1.133873 -0.001351 12 7 0 -2.017577 2.197804 -0.001409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399115 0.000000 3 C 2.422153 1.399023 0.000000 4 C 2.770655 2.399756 1.384094 0.000000 5 C 1.384013 2.399786 2.770698 2.378482 0.000000 6 H 1.083618 2.171694 3.414146 3.854001 2.135433 7 H 2.157529 1.085068 2.157526 3.385229 3.385190 8 H 3.414207 2.171687 1.083619 2.135447 3.854042 9 H 3.851344 3.408644 2.180462 1.083276 3.327241 10 H 3.275902 3.744342 3.275964 2.041996 2.042019 11 H 2.180478 3.408732 3.851374 3.327166 1.083272 12 N 2.361350 2.727634 2.361368 1.352019 1.352111 6 7 8 9 10 6 H 0.000000 7 H 2.508629 0.000000 8 H 4.327710 2.508778 0.000000 9 H 4.933932 4.319269 2.517126 0.000000 10 H 4.166065 4.829410 4.166063 2.327892 0.000000 11 H 2.517282 4.319291 4.933957 4.160974 2.327770 12 N 3.339297 3.812702 3.339254 2.080669 1.016708 11 12 11 H 0.000000 12 N 2.080669 0.000000 Stoichiometry C5H6N(1+) Framework group C1[X(C5H6N)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.716182 1.211384 0.000004 2 6 0 -1.417208 0.000564 0.000027 3 6 0 -0.717253 -1.210769 -0.000018 4 6 0 0.666678 -1.189497 0.000005 5 6 0 0.667650 1.188984 -0.000029 6 1 0 -1.232019 2.164348 -0.000011 7 1 0 -2.502276 0.001094 -0.000001 8 1 0 -1.233775 -2.163362 -0.000061 9 1 0 1.282005 -2.081047 -0.000010 10 1 0 2.327134 -0.000954 0.000003 11 1 0 1.283847 2.079927 -0.000022 12 7 0 1.310426 -0.000572 0.000023 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7885674 5.6587882 2.8614711 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted cartesian basis functions of A symmetry. There are 120 symmetry adapted basis functions of A symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 215.9779687728 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 7.64D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wf710\Desktop\3rdyearlab\Part TWO\pyridinium (positively)\wfong_pyridinium_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000194 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=27367172. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -248.668056184 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000199243 -0.000084658 -0.000001034 2 6 -0.000488754 0.000759525 -0.000008515 3 6 -0.000030952 -0.000135225 0.000003449 4 6 0.000780293 -0.000011016 -0.000000755 5 6 -0.000368876 -0.000595610 0.000009198 6 1 0.000094543 -0.000002247 0.000000429 7 1 0.000047840 -0.000072812 0.000002569 8 1 -0.000045519 -0.000091594 0.000001037 9 1 -0.000290713 0.000116470 0.000000489 10 1 -0.000068333 0.000128708 0.000001082 11 1 0.000042214 0.000297564 -0.000001963 12 7 0.000129014 -0.000309105 -0.000005986 ------------------------------------------------------------------- Cartesian Forces: Max 0.000780293 RMS 0.000254445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000497759 RMS 0.000170666 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -7.69D-05 DEPred=-6.86D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 2.57D-02 DXNew= 8.4853D-01 7.7133D-02 Trust test= 1.12D+00 RLast= 2.57D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.01758 0.01831 0.01953 0.01990 0.02070 Eigenvalues --- 0.02153 0.02155 0.02155 0.02157 0.13136 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16166 Eigenvalues --- 0.20279 0.22000 0.22038 0.33702 0.33718 Eigenvalues --- 0.33722 0.33725 0.33758 0.35059 0.42115 Eigenvalues --- 0.43691 0.46447 0.46467 0.46874 0.50618 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.67895137D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.17649 -0.17649 Iteration 1 RMS(Cart)= 0.00141818 RMS(Int)= 0.00000211 Iteration 2 RMS(Cart)= 0.00000237 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64394 -0.00026 0.00041 -0.00103 -0.00062 2.64332 R2 2.61541 -0.00020 0.00088 -0.00118 -0.00030 2.61510 R3 2.04774 -0.00005 -0.00010 -0.00010 -0.00020 2.04754 R4 2.64377 -0.00022 0.00044 -0.00094 -0.00050 2.64327 R5 2.05048 0.00009 -0.00017 0.00042 0.00025 2.05073 R6 2.61556 -0.00024 0.00084 -0.00126 -0.00042 2.61514 R7 2.04774 -0.00005 -0.00010 -0.00010 -0.00020 2.04754 R8 2.04710 -0.00002 0.00000 -0.00008 -0.00008 2.04702 R9 2.55495 0.00024 -0.00011 0.00071 0.00060 2.55555 R10 2.04709 -0.00002 0.00000 -0.00007 -0.00007 2.04702 R11 2.55512 0.00020 -0.00016 0.00064 0.00048 2.55560 R12 1.92130 0.00015 -0.00019 0.00060 0.00041 1.92171 A1 2.07942 -0.00015 -0.00065 -0.00044 -0.00109 2.07833 A2 2.12064 -0.00001 0.00027 -0.00036 -0.00009 2.12055 A3 2.08312 0.00016 0.00037 0.00081 0.00118 2.08430 A4 2.09282 0.00050 0.00097 0.00165 0.00262 2.09544 A5 2.09512 -0.00024 -0.00047 -0.00080 -0.00127 2.09385 A6 2.09525 -0.00025 -0.00050 -0.00085 -0.00135 2.09390 A7 2.07939 -0.00015 -0.00065 -0.00042 -0.00107 2.07832 A8 2.12077 -0.00002 0.00026 -0.00043 -0.00017 2.12060 A9 2.08302 0.00017 0.00039 0.00085 0.00124 2.08426 A10 2.15953 0.00045 0.00205 0.00141 0.00346 2.16299 A11 2.08242 -0.00027 -0.00040 -0.00098 -0.00138 2.08104 A12 2.04123 -0.00019 -0.00165 -0.00043 -0.00208 2.03915 A13 2.15969 0.00044 0.00202 0.00132 0.00335 2.16304 A14 2.08239 -0.00026 -0.00041 -0.00095 -0.00136 2.08103 A15 2.04111 -0.00018 -0.00162 -0.00037 -0.00199 2.03912 A16 2.14993 0.00033 0.00114 0.00114 0.00228 2.15221 A17 2.06668 -0.00017 -0.00058 -0.00060 -0.00118 2.06550 A18 2.06658 -0.00016 -0.00056 -0.00054 -0.00110 2.06548 D1 -0.00003 0.00000 -0.00004 0.00007 0.00004 0.00001 D2 -3.14153 0.00000 0.00005 -0.00015 -0.00010 3.14155 D3 3.14154 0.00000 -0.00003 0.00011 0.00008 -3.14157 D4 0.00003 0.00000 0.00006 -0.00012 -0.00006 -0.00002 D5 -3.14156 0.00000 0.00001 -0.00005 -0.00004 3.14158 D6 -0.00005 0.00000 -0.00002 0.00011 0.00009 0.00004 D7 0.00005 0.00000 0.00001 -0.00008 -0.00008 -0.00002 D8 3.14157 0.00000 -0.00003 0.00008 0.00005 -3.14157 D9 0.00007 0.00000 0.00007 -0.00018 -0.00012 -0.00004 D10 -3.14153 0.00000 0.00004 -0.00014 -0.00009 3.14156 D11 3.14158 0.00000 -0.00002 0.00005 0.00002 -3.14158 D12 -0.00002 0.00000 -0.00005 0.00009 0.00004 0.00002 D13 3.14157 0.00000 0.00000 0.00002 0.00002 -3.14159 D14 -0.00004 0.00000 -0.00004 0.00010 0.00007 0.00003 D15 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 D16 3.14156 0.00000 -0.00002 0.00006 0.00005 -3.14158 D17 -0.00004 0.00000 -0.00002 0.00008 0.00007 0.00002 D18 -3.14155 0.00000 -0.00001 -0.00005 -0.00006 3.14158 D19 3.14153 0.00000 -0.00006 0.00016 0.00011 -3.14155 D20 0.00002 0.00000 -0.00004 0.00003 -0.00002 0.00000 D21 0.00009 0.00000 0.00005 -0.00019 -0.00014 -0.00005 D22 -3.14159 0.00000 0.00004 -0.00006 -0.00002 3.14158 D23 -3.14158 0.00000 0.00002 -0.00004 -0.00003 3.14158 D24 -0.00007 0.00000 0.00000 0.00009 0.00010 0.00003 Item Value Threshold Converged? Maximum Force 0.000498 0.000450 NO RMS Force 0.000171 0.000300 YES Maximum Displacement 0.004768 0.001800 NO RMS Displacement 0.001418 0.001200 NO Predicted change in Energy=-4.531221D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.053418 -0.163838 0.000043 2 6 0 -0.654633 -0.163180 0.000473 3 6 0 0.045441 1.047780 -0.000050 4 6 0 -0.664987 2.235382 -0.001042 5 6 0 -2.726574 1.045255 -0.000913 6 1 0 -2.619097 -1.087963 0.000456 7 1 0 -0.112103 -1.103033 0.001259 8 1 0 1.128597 1.075551 0.000294 9 1 0 -0.204082 3.215670 -0.001505 10 1 0 -2.525189 3.077074 -0.002165 11 1 0 -3.805967 1.136396 -0.001310 12 7 0 -2.016762 2.196369 -0.001451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398785 0.000000 3 C 2.423474 1.398759 0.000000 4 C 2.772002 2.398585 1.383874 0.000000 5 C 1.383852 2.398594 2.772016 2.380449 0.000000 6 H 1.083513 2.171253 3.414844 3.855277 2.135924 7 H 2.156570 1.085202 2.156576 3.383888 3.383874 8 H 3.414865 2.171259 1.083512 2.135920 3.855290 9 H 3.852417 3.408757 2.182203 1.083235 3.327712 10 H 3.275070 3.741422 3.275084 2.041763 2.041776 11 H 2.182209 3.408783 3.852427 3.327690 1.083234 12 N 2.360492 2.724495 2.360495 1.352337 1.352368 6 7 8 9 10 6 H 0.000000 7 H 2.507039 0.000000 8 H 4.327355 2.507103 0.000000 9 H 4.934932 4.319683 2.521139 0.000000 10 H 4.166097 4.826623 4.166084 2.325241 0.000000 11 H 2.521197 4.319685 4.934939 4.158960 2.325215 12 N 3.339109 3.809697 3.339089 2.079611 1.016927 11 12 11 H 0.000000 12 N 2.079615 0.000000 Stoichiometry C5H6N(1+) Framework group C1[X(C5H6N)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.716653 1.211791 -0.000005 2 6 0 -1.415504 0.000095 -0.000015 3 6 0 -0.716846 -1.211682 0.000011 4 6 0 0.666862 -1.190266 -0.000004 5 6 0 0.667029 1.190184 0.000018 6 1 0 -1.234108 2.163758 0.000000 7 1 0 -2.500706 0.000201 0.000005 8 1 0 -1.234395 -2.163597 0.000032 9 1 0 1.285344 -2.079580 0.000010 10 1 0 2.325918 -0.000169 -0.000008 11 1 0 1.285677 2.079380 0.000020 12 7 0 1.308991 -0.000104 -0.000013 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7829636 5.6657629 2.8618817 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted cartesian basis functions of A symmetry. There are 120 symmetry adapted basis functions of A symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 215.9891437754 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 7.63D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wf710\Desktop\3rdyearlab\Part TWO\pyridinium (positively)\wfong_pyridinium_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000174 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=27367172. 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. SCF Done: E(RB3LYP) = -248.668060841 A.U. after 7 cycles NFock= 7 Conv=0.71D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002128 0.000053863 0.000001070 2 6 -0.000024829 0.000019521 0.000004275 3 6 -0.000049013 0.000047173 -0.000002251 4 6 0.000066006 -0.000060273 0.000001121 5 6 0.000024453 -0.000061196 -0.000005403 6 1 0.000038344 -0.000039967 0.000000019 7 1 0.000015880 -0.000023409 -0.000001611 8 1 0.000015760 -0.000057038 -0.000000225 9 1 -0.000019576 0.000010390 -0.000000807 10 1 0.000021270 -0.000034805 -0.000000252 11 1 -0.000000039 0.000018681 0.000000734 12 7 -0.000090384 0.000127061 0.000003328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000127061 RMS 0.000039130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000065041 RMS 0.000023413 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.66D-06 DEPred=-4.53D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 7.78D-03 DXNew= 8.4853D-01 2.3346D-02 Trust test= 1.03D+00 RLast= 7.78D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01758 0.01831 0.01954 0.01991 0.02070 Eigenvalues --- 0.02153 0.02155 0.02155 0.02157 0.12030 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16446 Eigenvalues --- 0.21242 0.22000 0.22143 0.33714 0.33721 Eigenvalues --- 0.33723 0.33749 0.33792 0.34754 0.42125 Eigenvalues --- 0.42477 0.46439 0.46467 0.46597 0.51729 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-6.29197429D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.03415 -0.03650 0.00236 Iteration 1 RMS(Cart)= 0.00017774 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64332 -0.00005 -0.00003 -0.00010 -0.00012 2.64320 R2 2.61510 0.00000 -0.00002 0.00004 0.00002 2.61512 R3 2.04754 0.00001 -0.00001 0.00004 0.00004 2.04758 R4 2.64327 -0.00004 -0.00002 -0.00007 -0.00009 2.64318 R5 2.05073 0.00003 0.00001 0.00008 0.00009 2.05082 R6 2.61514 -0.00001 -0.00003 0.00002 -0.00001 2.61514 R7 2.04754 0.00001 -0.00001 0.00004 0.00004 2.04758 R8 2.04702 0.00000 0.00000 0.00000 0.00000 2.04702 R9 2.55555 0.00005 0.00002 0.00011 0.00013 2.55568 R10 2.04702 0.00000 0.00000 0.00001 0.00000 2.04702 R11 2.55560 0.00004 0.00002 0.00007 0.00009 2.55570 R12 1.92171 -0.00004 0.00002 -0.00014 -0.00013 1.92159 A1 2.07833 0.00001 -0.00003 0.00004 0.00001 2.07834 A2 2.12055 -0.00006 -0.00001 -0.00036 -0.00037 2.12019 A3 2.08430 0.00005 0.00004 0.00032 0.00036 2.08466 A4 2.09544 0.00001 0.00008 -0.00004 0.00004 2.09548 A5 2.09385 0.00000 -0.00004 0.00003 -0.00001 2.09384 A6 2.09390 -0.00001 -0.00004 0.00001 -0.00003 2.09386 A7 2.07832 0.00001 -0.00003 0.00004 0.00001 2.07834 A8 2.12060 -0.00007 -0.00001 -0.00039 -0.00040 2.12021 A9 2.08426 0.00005 0.00004 0.00034 0.00038 2.08464 A10 2.16299 0.00002 0.00009 0.00010 0.00020 2.16319 A11 2.08104 0.00001 -0.00004 0.00007 0.00003 2.08107 A12 2.03915 -0.00003 -0.00005 -0.00018 -0.00023 2.03892 A13 2.16304 0.00001 0.00009 0.00008 0.00017 2.16321 A14 2.08103 0.00001 -0.00004 0.00008 0.00004 2.08107 A15 2.03912 -0.00002 -0.00005 -0.00016 -0.00021 2.03891 A16 2.15221 -0.00005 0.00006 -0.00020 -0.00014 2.15207 A17 2.06550 0.00002 -0.00003 0.00009 0.00006 2.06556 A18 2.06548 0.00003 -0.00003 0.00010 0.00007 2.06555 D1 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 D2 3.14155 0.00000 0.00000 0.00006 0.00006 -3.14157 D3 -3.14157 0.00000 0.00000 -0.00004 -0.00004 3.14158 D4 -0.00002 0.00000 0.00000 0.00004 0.00004 0.00001 D5 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D6 0.00004 0.00000 0.00000 -0.00006 -0.00006 -0.00002 D7 -0.00002 0.00000 0.00000 0.00004 0.00003 0.00001 D8 -3.14157 0.00000 0.00000 -0.00004 -0.00003 3.14158 D9 -0.00004 0.00000 0.00000 0.00007 0.00006 0.00002 D10 3.14156 0.00000 0.00000 0.00005 0.00004 -3.14158 D11 -3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14159 D12 0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D13 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00003 0.00000 0.00000 -0.00004 -0.00004 -0.00001 D15 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 D16 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14159 D17 0.00002 0.00000 0.00000 -0.00004 -0.00003 -0.00001 D18 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14159 D19 -3.14155 0.00000 0.00000 -0.00007 -0.00007 3.14157 D20 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D21 -0.00005 0.00000 -0.00001 0.00009 0.00008 0.00003 D22 3.14158 0.00000 0.00000 0.00003 0.00003 -3.14158 D23 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14159 D24 0.00003 0.00000 0.00000 -0.00004 -0.00004 -0.00001 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.000837 0.001800 YES RMS Displacement 0.000178 0.001200 YES Predicted change in Energy=-7.098569D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3988 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3839 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0835 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3988 -DE/DX = 0.0 ! ! R5 R(2,7) 1.0852 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3839 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0835 -DE/DX = 0.0 ! ! R8 R(4,9) 1.0832 -DE/DX = 0.0 ! ! R9 R(4,12) 1.3523 -DE/DX = 0.0001 ! ! R10 R(5,11) 1.0832 -DE/DX = 0.0 ! ! R11 R(5,12) 1.3524 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0169 -DE/DX = 0.0 ! ! A1 A(2,1,5) 119.0797 -DE/DX = 0.0 ! ! A2 A(2,1,6) 121.4987 -DE/DX = -0.0001 ! ! A3 A(5,1,6) 119.4216 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.0598 -DE/DX = 0.0 ! ! A5 A(1,2,7) 119.9688 -DE/DX = 0.0 ! ! A6 A(3,2,7) 119.9715 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.0791 -DE/DX = 0.0 ! ! A8 A(2,3,8) 121.5015 -DE/DX = -0.0001 ! ! A9 A(4,3,8) 119.4193 -DE/DX = 0.0001 ! ! A10 A(3,4,9) 123.9303 -DE/DX = 0.0 ! ! A11 A(3,4,12) 119.2349 -DE/DX = 0.0 ! ! A12 A(9,4,12) 116.8348 -DE/DX = 0.0 ! ! A13 A(1,5,11) 123.9331 -DE/DX = 0.0 ! ! A14 A(1,5,12) 119.2341 -DE/DX = 0.0 ! ! A15 A(11,5,12) 116.8328 -DE/DX = 0.0 ! ! A16 A(4,12,5) 123.3123 -DE/DX = 0.0 ! ! A17 A(4,12,10) 118.3445 -DE/DX = 0.0 ! ! A18 A(5,12,10) 118.3431 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 0.0006 -DE/DX = 0.0 ! ! D2 D(5,1,2,7) -180.0023 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 180.0015 -DE/DX = 0.0 ! ! D4 D(6,1,2,7) -0.0014 -DE/DX = 0.0 ! ! D5 D(2,1,5,11) -180.0005 -DE/DX = 0.0 ! ! D6 D(2,1,5,12) 0.0021 -DE/DX = 0.0 ! ! D7 D(6,1,5,11) -0.0014 -DE/DX = 0.0 ! ! D8 D(6,1,5,12) 180.0012 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0024 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) -180.0017 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) 180.0005 -DE/DX = 0.0 ! ! D12 D(7,2,3,8) 0.0011 -DE/DX = 0.0 ! ! D13 D(2,3,4,9) 180.0002 -DE/DX = 0.0 ! ! D14 D(2,3,4,12) 0.0014 -DE/DX = 0.0 ! ! D15 D(8,3,4,9) -0.0004 -DE/DX = 0.0 ! ! D16 D(8,3,4,12) 180.0008 -DE/DX = 0.0 ! ! D17 D(3,4,12,5) 0.0013 -DE/DX = 0.0 ! ! D18 D(3,4,12,10) -180.001 -DE/DX = 0.0 ! ! D19 D(9,4,12,5) 180.0025 -DE/DX = 0.0 ! ! D20 D(9,4,12,10) 0.0001 -DE/DX = 0.0 ! ! D21 D(1,5,12,4) -0.0031 -DE/DX = 0.0 ! ! D22 D(1,5,12,10) -180.0008 -DE/DX = 0.0 ! ! D23 D(11,5,12,4) -180.0007 -DE/DX = 0.0 ! ! D24 D(11,5,12,10) 0.0016 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.053418 -0.163838 0.000043 2 6 0 -0.654633 -0.163180 0.000473 3 6 0 0.045441 1.047780 -0.000050 4 6 0 -0.664987 2.235382 -0.001042 5 6 0 -2.726574 1.045255 -0.000913 6 1 0 -2.619097 -1.087963 0.000456 7 1 0 -0.112103 -1.103033 0.001259 8 1 0 1.128597 1.075551 0.000294 9 1 0 -0.204082 3.215670 -0.001505 10 1 0 -2.525189 3.077074 -0.002165 11 1 0 -3.805967 1.136396 -0.001310 12 7 0 -2.016762 2.196369 -0.001451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398785 0.000000 3 C 2.423474 1.398759 0.000000 4 C 2.772002 2.398585 1.383874 0.000000 5 C 1.383852 2.398594 2.772016 2.380449 0.000000 6 H 1.083513 2.171253 3.414844 3.855277 2.135924 7 H 2.156570 1.085202 2.156576 3.383888 3.383874 8 H 3.414865 2.171259 1.083512 2.135920 3.855290 9 H 3.852417 3.408757 2.182203 1.083235 3.327712 10 H 3.275070 3.741422 3.275084 2.041763 2.041776 11 H 2.182209 3.408783 3.852427 3.327690 1.083234 12 N 2.360492 2.724495 2.360495 1.352337 1.352368 6 7 8 9 10 6 H 0.000000 7 H 2.507039 0.000000 8 H 4.327355 2.507103 0.000000 9 H 4.934932 4.319683 2.521139 0.000000 10 H 4.166097 4.826623 4.166084 2.325241 0.000000 11 H 2.521197 4.319685 4.934939 4.158960 2.325215 12 N 3.339109 3.809697 3.339089 2.079611 1.016927 11 12 11 H 0.000000 12 N 2.079615 0.000000 Stoichiometry C5H6N(1+) Framework group C1[X(C5H6N)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.716653 1.211791 -0.000005 2 6 0 -1.415504 0.000095 -0.000015 3 6 0 -0.716846 -1.211682 0.000011 4 6 0 0.666862 -1.190266 -0.000004 5 6 0 0.667029 1.190184 0.000018 6 1 0 -1.234108 2.163758 0.000000 7 1 0 -2.500706 0.000201 0.000005 8 1 0 -1.234395 -2.163597 0.000032 9 1 0 1.285344 -2.079580 0.000010 10 1 0 2.325918 -0.000169 -0.000008 11 1 0 1.285677 2.079380 0.000020 12 7 0 1.308991 -0.000104 -0.000013 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7829636 5.6657629 2.8618817 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.63690 -10.45806 -10.45805 -10.41808 -10.40823 Alpha occ. eigenvalues -- -10.40821 -1.21402 -1.02629 -0.99322 -0.86405 Alpha occ. eigenvalues -- -0.85982 -0.79011 -0.70595 -0.69952 -0.66589 Alpha occ. eigenvalues -- -0.65084 -0.64063 -0.57743 -0.57430 -0.50846 Alpha occ. eigenvalues -- -0.47886 Alpha virt. eigenvalues -- -0.25840 -0.22035 -0.12817 -0.07317 -0.05981 Alpha virt. eigenvalues -- -0.04343 -0.03530 -0.00495 0.01202 0.06134 Alpha virt. eigenvalues -- 0.08176 0.09928 0.10518 0.22788 0.25361 Alpha virt. eigenvalues -- 0.31051 0.32157 0.34488 0.36224 0.38380 Alpha virt. eigenvalues -- 0.38782 0.39754 0.40258 0.41021 0.43118 Alpha virt. eigenvalues -- 0.45704 0.49004 0.59052 0.60564 0.61128 Alpha virt. eigenvalues -- 0.62264 0.63204 0.64883 0.70354 0.71891 Alpha virt. eigenvalues -- 0.76125 0.78771 0.86487 0.90184 0.94544 Alpha virt. eigenvalues -- 0.96116 1.01904 1.05306 1.05612 1.17130 Alpha virt. eigenvalues -- 1.17286 1.19576 1.19723 1.22931 1.27443 Alpha virt. eigenvalues -- 1.49191 1.52416 1.55291 1.67951 1.68149 Alpha virt. eigenvalues -- 1.74586 1.75806 1.76374 1.76524 1.77667 Alpha virt. eigenvalues -- 1.81694 1.87603 1.91153 2.06878 2.08229 Alpha virt. eigenvalues -- 2.13624 2.15861 2.16484 2.19606 2.20169 Alpha virt. eigenvalues -- 2.20806 2.22533 2.22918 2.26425 2.26484 Alpha virt. eigenvalues -- 2.27927 2.36165 2.39382 2.39826 2.45311 Alpha virt. eigenvalues -- 2.57583 2.60425 2.61722 2.83167 2.85819 Alpha virt. eigenvalues -- 2.90801 3.03108 3.03179 3.04328 3.17194 Alpha virt. eigenvalues -- 3.28350 3.32201 3.75443 3.86414 3.94838 Alpha virt. eigenvalues -- 3.98239 4.13669 4.22308 4.57601 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.781470 0.514044 -0.018851 -0.035859 0.544356 0.384672 2 C 0.514044 4.757768 0.514062 -0.034428 -0.034427 -0.026763 3 C -0.018851 0.514062 4.781470 0.544335 -0.035859 0.003881 4 C -0.035859 -0.034428 0.544335 4.712208 -0.053551 0.000292 5 C 0.544356 -0.034427 -0.035859 -0.053551 4.712210 -0.034465 6 H 0.384672 -0.026763 0.003881 0.000292 -0.034465 0.487323 7 H -0.034071 0.381155 -0.034070 0.004485 0.004485 -0.004563 8 H 0.003881 -0.026762 0.384672 -0.034465 0.000292 -0.000109 9 H 0.000146 0.003233 -0.024925 0.382043 0.003086 0.000009 10 H 0.003910 -0.000052 0.003910 -0.027776 -0.027775 -0.000105 11 H -0.024923 0.003233 0.000146 0.003086 0.382043 -0.003080 12 N -0.013210 -0.042681 -0.013210 0.360865 0.360850 0.003386 7 8 9 10 11 12 1 C -0.034071 0.003881 0.000146 0.003910 -0.024923 -0.013210 2 C 0.381155 -0.026762 0.003233 -0.000052 0.003233 -0.042681 3 C -0.034070 0.384672 -0.024925 0.003910 0.000146 -0.013210 4 C 0.004485 -0.034465 0.382043 -0.027776 0.003086 0.360865 5 C 0.004485 0.000292 0.003086 -0.027775 0.382043 0.360850 6 H -0.004563 -0.000109 0.000009 -0.000105 -0.003080 0.003386 7 H 0.496728 -0.004562 -0.000107 0.000013 -0.000107 -0.000012 8 H -0.004562 0.487323 -0.003080 -0.000105 0.000009 0.003386 9 H -0.000107 -0.003080 0.473719 -0.004809 -0.000135 -0.040612 10 H 0.000013 -0.000105 -0.004809 0.358386 -0.004809 0.357163 11 H -0.000107 0.000009 -0.000135 -0.004809 0.473720 -0.040613 12 N -0.000012 0.003386 -0.040612 0.357163 -0.040613 6.537275 Mulliken charges: 1 1 C -0.105565 2 C -0.008383 3 C -0.105563 4 C 0.178766 5 C 0.178756 6 H 0.189522 7 H 0.190624 8 H 0.189521 9 H 0.211431 10 H 0.342049 11 H 0.211430 12 N -0.472587 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.083956 2 C 0.182241 3 C 0.083958 4 C 0.390197 5 C 0.390186 12 N -0.130538 Electronic spatial extent (au): = 433.1658 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8728 Y= -0.0002 Z= 0.0000 Tot= 1.8728 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.7633 YY= -20.5243 ZZ= -35.4044 XY= -0.0004 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.4674 YY= 3.7063 ZZ= -11.1738 XY= -0.0004 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 13.2138 YYY= -0.0013 ZZZ= 0.0000 XYY= 2.8392 XXY= -0.0001 XXZ= 0.0001 XZZ= 1.7583 YZZ= -0.0002 YYZ= 0.0003 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -173.6028 YYYY= -204.3945 ZZZZ= -34.0053 XXXY= -0.0021 XXXZ= -0.0004 YYYX= -0.0011 YYYZ= -0.0003 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -64.6974 XXZZ= -51.4838 YYZZ= -53.7618 XXYZ= -0.0001 YYXZ= -0.0001 ZZXY= -0.0003 N-N= 2.159891437754D+02 E-N=-9.985015528378D+02 KE= 2.461911614843D+02 1|1| IMPERIAL COLLEGE-CHWS-289|FOpt|RB3LYP|6-31G(d,p)|C5H6N1(1+)|WF710 |08-Mar-2015|0||# opt b3lyp/6-31g(d,p) geom=connectivity integral=grid =ultrafine||pyridinium optimisation||1,1|C,-2.0534178891,-0.16383798,0 .0000427437|C,-0.6546332368,-0.1631803133,0.000472635|C,0.0454407963,1 .047779681,-0.0000499417|C,-0.6649874238,2.2353816091,-0.0010418383|C, -2.7265736659,1.0452548394,-0.0009134669|H,-2.6190968758,-1.0879628647 ,0.0004559852|H,-0.1121031003,-1.1030332426,0.0012594518|H,1.128597040 1,1.0755508181,0.0002944202|H,-0.2040816259,3.2156695545,-0.0015046675 |H,-2.5251885071,3.0770744685,-0.0021653438|H,-3.8059665084,1.13639638 45,-0.0013095892|N,-2.0167615634,2.1963692455,-0.0014513883||Version=E M64W-G09RevD.01|State=1-A|HF=-248.6680608|RMSD=7.124e-009|RMSF=3.913e- 005|Dipole=-0.368363,0.6381374,-0.0005032|Quadrupole=3.4544523,4.85295 6,-8.3074083,-1.2107057,0.0045009,-0.0087301|PG=C01 [X(C5H6N1)]||@ REFRAIN FROM ILLUSIONS, INSIST ON WORK AND NOT WORDS, PATIENTLY SEEK DIVINE AND SCIENTIFIC TRUTH. LAST WORDS OF MARIA MENDELEEVA TO HER SON DMITRI, C. 1850 Job cpu time: 0 days 0 hours 1 minutes 18.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 08 13:13:30 2015.