Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12396. 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. 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 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 16-May-2019 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\ds5517\YEAR 2\2ndyrlab\dori_nch3_optfreq.chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # opt freq 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; -------------------- [N(CH3)4]+ opti freq -------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -1.37913 1.1023 -1.2574 H -1.73579 0.59789 -2.13106 H -1.7358 2.1111 -1.25741 H -0.30913 1.1023 -1.2574 C -1.37913 1.1023 1.2574 H -1.73563 2.11117 1.25731 H -1.73596 0.59801 2.13106 H -0.30913 1.10212 1.2575 C -1.37916 -1.07559 0. H -1.73581 -1.57998 0.87366 H -1.73585 -1.57999 -0.87364 H -0.30916 -1.0756 -0.00002 C -3.43247 0.37636 0. H -3.78913 1.38517 0.00196 H -3.78915 -0.12634 -0.87463 H -3.78915 -0.12973 0.87267 N -1.89247 0.37634 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(1,17) 1.54 estimate D2E/DX2 ! ! R5 R(5,6) 1.07 estimate D2E/DX2 ! ! R6 R(5,7) 1.07 estimate D2E/DX2 ! ! R7 R(5,8) 1.07 estimate D2E/DX2 ! ! R8 R(5,17) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.07 estimate D2E/DX2 ! ! R12 R(9,17) 1.54 estimate D2E/DX2 ! ! R13 R(13,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 1.07 estimate D2E/DX2 ! ! R16 R(13,17) 1.54 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4713 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,17) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,17) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,17) 109.4712 estimate D2E/DX2 ! ! A7 A(6,5,7) 109.4713 estimate D2E/DX2 ! ! A8 A(6,5,8) 109.4712 estimate D2E/DX2 ! ! A9 A(6,5,17) 109.4712 estimate D2E/DX2 ! ! A10 A(7,5,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,5,17) 109.4712 estimate D2E/DX2 ! ! A12 A(8,5,17) 109.4712 estimate D2E/DX2 ! ! A13 A(10,9,11) 109.4713 estimate D2E/DX2 ! ! A14 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A15 A(10,9,17) 109.4712 estimate D2E/DX2 ! ! A16 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A17 A(11,9,17) 109.4712 estimate D2E/DX2 ! ! A18 A(12,9,17) 109.4712 estimate D2E/DX2 ! ! A19 A(14,13,15) 109.4713 estimate D2E/DX2 ! ! A20 A(14,13,16) 109.4712 estimate D2E/DX2 ! ! A21 A(14,13,17) 109.4712 estimate D2E/DX2 ! ! A22 A(15,13,16) 109.4712 estimate D2E/DX2 ! ! A23 A(15,13,17) 109.4712 estimate D2E/DX2 ! ! A24 A(16,13,17) 109.4712 estimate D2E/DX2 ! ! A25 A(1,17,5) 109.4713 estimate D2E/DX2 ! ! A26 A(1,17,9) 109.4712 estimate D2E/DX2 ! ! A27 A(1,17,13) 109.4712 estimate D2E/DX2 ! ! A28 A(5,17,9) 109.4712 estimate D2E/DX2 ! ! A29 A(5,17,13) 109.4712 estimate D2E/DX2 ! ! A30 A(9,17,13) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,17,5) 179.9989 estimate D2E/DX2 ! ! D2 D(2,1,17,9) 59.9989 estimate D2E/DX2 ! ! D3 D(2,1,17,13) -60.0011 estimate D2E/DX2 ! ! D4 D(3,1,17,5) -60.0011 estimate D2E/DX2 ! ! D5 D(3,1,17,9) 179.9989 estimate D2E/DX2 ! ! D6 D(3,1,17,13) 59.9989 estimate D2E/DX2 ! ! D7 D(4,1,17,5) 59.9989 estimate D2E/DX2 ! ! D8 D(4,1,17,9) -60.0011 estimate D2E/DX2 ! ! D9 D(4,1,17,13) 179.9989 estimate D2E/DX2 ! ! D10 D(6,5,17,1) 59.9889 estimate D2E/DX2 ! ! D11 D(6,5,17,9) 179.9889 estimate D2E/DX2 ! ! D12 D(6,5,17,13) -60.0111 estimate D2E/DX2 ! ! D13 D(7,5,17,1) 179.9889 estimate D2E/DX2 ! ! D14 D(7,5,17,9) -60.0111 estimate D2E/DX2 ! ! D15 D(7,5,17,13) 59.9889 estimate D2E/DX2 ! ! D16 D(8,5,17,1) -60.0111 estimate D2E/DX2 ! ! D17 D(8,5,17,9) 59.9889 estimate D2E/DX2 ! ! D18 D(8,5,17,13) 179.9889 estimate D2E/DX2 ! ! D19 D(10,9,17,1) 179.9987 estimate D2E/DX2 ! ! D20 D(10,9,17,5) 59.9986 estimate D2E/DX2 ! ! D21 D(10,9,17,13) -60.0013 estimate D2E/DX2 ! ! D22 D(11,9,17,1) -60.0013 estimate D2E/DX2 ! ! D23 D(11,9,17,5) 179.9987 estimate D2E/DX2 ! ! D24 D(11,9,17,13) 59.9987 estimate D2E/DX2 ! ! D25 D(12,9,17,1) 59.9987 estimate D2E/DX2 ! ! D26 D(12,9,17,5) -60.0013 estimate D2E/DX2 ! ! D27 D(12,9,17,13) 179.9987 estimate D2E/DX2 ! ! D28 D(14,13,17,1) -60.1111 estimate D2E/DX2 ! ! D29 D(14,13,17,5) 59.8889 estimate D2E/DX2 ! ! D30 D(14,13,17,9) 179.8889 estimate D2E/DX2 ! ! D31 D(15,13,17,1) 59.8889 estimate D2E/DX2 ! ! D32 D(15,13,17,5) 179.8889 estimate D2E/DX2 ! ! D33 D(15,13,17,9) -60.1111 estimate D2E/DX2 ! ! D34 D(16,13,17,1) 179.8889 estimate D2E/DX2 ! ! D35 D(16,13,17,5) -60.1111 estimate D2E/DX2 ! ! D36 D(16,13,17,9) 59.8889 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 92 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.379131 1.102300 -1.257405 2 1 0 -1.735788 0.597890 -2.131056 3 1 0 -1.735801 2.111105 -1.257415 4 1 0 -0.309131 1.102304 -1.257395 5 6 0 -1.379131 1.102300 1.257405 6 1 0 -1.735626 2.111167 1.257307 7 1 0 -1.735963 0.598014 2.131056 8 1 0 -0.309131 1.102118 1.257503 9 6 0 -1.379157 -1.075588 0.000000 10 1 0 -1.735811 -1.579979 0.873663 11 1 0 -1.735849 -1.579993 -0.873640 12 1 0 -0.309157 -1.075601 -0.000024 13 6 0 -3.432473 0.376363 0.000000 14 1 0 -3.789127 1.385171 0.001956 15 1 0 -3.789146 -0.126341 -0.874628 16 1 0 -3.789146 -0.129728 0.872672 17 7 0 -1.892473 0.376344 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 H 1.070000 1.747303 1.747303 0.000000 5 C 2.514810 3.444314 2.732987 2.732969 0.000000 6 H 2.732888 3.710931 2.514722 3.062094 1.070000 7 H 3.444314 4.262112 3.710954 3.711032 1.070000 8 H 2.733068 3.711055 3.062393 2.514898 1.070000 9 C 2.514809 2.732968 3.444314 2.732986 2.514809 10 H 3.444314 3.710991 4.262112 3.710994 2.732966 11 H 2.732988 2.514810 3.710995 3.062273 3.444314 12 H 2.732967 3.062213 3.710989 2.514807 2.732988 13 C 2.514809 2.732986 2.732968 3.444314 2.514809 14 H 2.733878 3.063618 2.515779 3.711651 2.732078 15 H 2.732078 2.513842 3.060868 3.710334 3.444313 16 H 3.444313 3.710537 3.711445 4.262112 2.733878 17 N 1.540000 2.148263 2.148263 2.148263 1.540000 6 7 8 9 10 6 H 0.000000 7 H 1.747303 0.000000 8 H 1.747303 1.747303 0.000000 9 C 3.444314 2.733067 2.732888 0.000000 10 H 3.711030 2.514894 3.062090 1.070000 0.000000 11 H 4.262112 3.711053 3.710932 1.070000 1.747303 12 H 3.710954 3.062395 2.514724 1.070000 1.747303 13 C 2.733067 2.732888 3.444314 2.514810 2.732988 14 H 2.513930 3.060746 3.710376 3.444313 3.710539 15 H 3.710597 3.711385 4.262111 2.733878 3.063621 16 H 3.063740 2.515691 3.711610 2.732078 2.513845 17 N 2.148263 2.148263 2.148263 1.540000 2.148263 11 12 13 14 15 11 H 0.000000 12 H 1.747303 0.000000 13 C 2.732967 3.444314 0.000000 14 H 3.711444 4.262111 1.070000 0.000000 15 H 2.515777 3.711650 1.070000 1.747303 0.000000 16 H 3.060866 3.710336 1.070000 1.747303 1.747303 17 N 2.148263 2.148263 1.540000 2.148263 2.148263 16 17 16 H 0.000000 17 N 2.148263 0.000000 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 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 0.880784 -0.184601 -1.249697 2 1 0 0.284195 -0.056352 -2.128636 3 1 0 1.666438 0.541760 -1.242784 4 1 0 1.303692 -1.167472 -1.245966 5 6 0 0.858636 -0.184610 1.265016 6 1 0 1.644417 0.541614 1.271841 7 1 0 0.246702 -0.056158 2.133311 8 1 0 1.281372 -1.167554 1.268833 9 6 0 -1.130771 -1.045398 -0.009963 10 1 0 -1.742730 -0.917152 0.858345 11 1 0 -1.727369 -0.917115 -0.888891 12 1 0 -0.707878 -2.028276 -0.006266 13 6 0 -0.608649 1.414609 -0.005355 14 1 0 0.176998 2.140956 0.003523 15 1 0 -1.203668 1.543546 -0.885257 16 1 0 -1.222169 1.542201 0.861947 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4684125 4.4684121 4.4684107 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 210.8242936787 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 135 RedAO= T EigKep= 6.41D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 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=43473790. 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) = -214.175558944 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0096 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.64892 -10.40918 -10.40918 -10.40918 -10.40916 Alpha occ. eigenvalues -- -1.17609 -0.92245 -0.92245 -0.92245 -0.81420 Alpha occ. eigenvalues -- -0.69461 -0.69461 -0.69461 -0.62283 -0.62283 Alpha occ. eigenvalues -- -0.58494 -0.58494 -0.58494 -0.57750 -0.57750 Alpha occ. eigenvalues -- -0.57750 Alpha virt. eigenvalues -- -0.13305 -0.07642 -0.06503 -0.06503 -0.06503 Alpha virt. eigenvalues -- -0.02728 -0.02728 -0.02728 -0.00421 -0.00421 Alpha virt. eigenvalues -- -0.00224 -0.00224 -0.00224 0.04390 0.04390 Alpha virt. eigenvalues -- 0.04390 0.28362 0.28362 0.28362 0.29126 Alpha virt. eigenvalues -- 0.29126 0.35879 0.45574 0.45574 0.45574 Alpha virt. eigenvalues -- 0.55071 0.55071 0.55071 0.63064 0.63064 Alpha virt. eigenvalues -- 0.63064 0.67941 0.67941 0.67941 0.68891 Alpha virt. eigenvalues -- 0.73890 0.74434 0.74434 0.74434 0.75233 Alpha virt. eigenvalues -- 0.75233 0.79521 0.79521 0.79521 1.04327 Alpha virt. eigenvalues -- 1.04327 1.25415 1.25415 1.25415 1.28720 Alpha virt. eigenvalues -- 1.28720 1.28720 1.56840 1.58956 1.58956 Alpha virt. eigenvalues -- 1.58956 1.63148 1.63148 1.66321 1.66322 Alpha virt. eigenvalues -- 1.66322 1.84098 1.84098 1.84098 1.84821 Alpha virt. eigenvalues -- 1.89539 1.89539 1.89539 1.89767 1.94452 Alpha virt. eigenvalues -- 1.94453 1.95061 1.95061 1.95061 2.12428 Alpha virt. eigenvalues -- 2.12428 2.12428 2.22158 2.22158 2.22158 Alpha virt. eigenvalues -- 2.40682 2.40682 2.44533 2.44533 2.44533 Alpha virt. eigenvalues -- 2.50330 2.51642 2.51642 2.51642 2.70666 Alpha virt. eigenvalues -- 2.70666 2.70666 2.72968 2.72968 2.77139 Alpha virt. eigenvalues -- 2.77139 2.77139 3.01245 3.08818 3.08818 Alpha virt. eigenvalues -- 3.08818 3.25135 3.25135 3.25135 3.26952 Alpha virt. eigenvalues -- 3.26952 3.26952 3.35691 3.35691 3.92047 Alpha virt. eigenvalues -- 4.28930 4.32960 4.32960 4.32961 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.904609 0.392624 0.392626 0.392625 -0.041133 -0.002404 2 H 0.392624 0.496426 -0.024313 -0.024314 0.003393 0.000004 3 H 0.392626 -0.024313 0.496424 -0.024315 -0.002405 0.002703 4 H 0.392625 -0.024314 -0.024315 0.496427 -0.002402 -0.000330 5 C -0.041133 0.003393 -0.002405 -0.002402 4.904610 0.392625 6 H -0.002404 0.000004 0.002703 -0.000330 0.392625 0.496425 7 H 0.003393 -0.000165 0.000004 0.000004 0.392626 -0.024313 8 H -0.002405 0.000004 -0.000330 0.002703 0.392625 -0.024312 9 C -0.041131 -0.002403 0.003393 -0.002405 -0.041133 0.003393 10 H 0.003393 0.000004 -0.000165 0.000004 -0.002403 0.000004 11 H -0.002405 0.002703 0.000004 -0.000330 0.003393 -0.000165 12 H -0.002403 -0.000330 0.000004 0.002703 -0.002406 0.000004 13 C -0.041133 -0.002411 -0.002397 0.003393 -0.041132 -0.002411 14 H -0.002401 -0.000329 0.002698 0.000003 -0.002406 0.002708 15 H -0.002407 0.002708 -0.000332 0.000004 0.003393 0.000004 16 H 0.003393 0.000004 0.000004 -0.000165 -0.002401 -0.000329 17 N 0.240171 -0.026902 -0.026904 -0.026905 0.240169 -0.026900 7 8 9 10 11 12 1 C 0.003393 -0.002405 -0.041131 0.003393 -0.002405 -0.002403 2 H -0.000165 0.000004 -0.002403 0.000004 0.002703 -0.000330 3 H 0.000004 -0.000330 0.003393 -0.000165 0.000004 0.000004 4 H 0.000004 0.002703 -0.002405 0.000004 -0.000330 0.002703 5 C 0.392626 0.392625 -0.041133 -0.002403 0.003393 -0.002406 6 H -0.024313 -0.024312 0.003393 0.000004 -0.000165 0.000004 7 H 0.496426 -0.024316 -0.002404 0.002703 0.000004 -0.000330 8 H -0.024316 0.496426 -0.002403 -0.000330 0.000004 0.002703 9 C -0.002404 -0.002403 4.904574 0.392625 0.392627 0.392627 10 H 0.002703 -0.000330 0.392625 0.496437 -0.024316 -0.024314 11 H 0.000004 0.000004 0.392627 -0.024316 0.496436 -0.024316 12 H -0.000330 0.002703 0.392627 -0.024314 -0.024316 0.496435 13 C -0.002396 0.003393 -0.041132 -0.002411 -0.002396 0.003393 14 H -0.000332 0.000004 0.003393 0.000004 0.000004 -0.000165 15 H 0.000004 -0.000165 -0.002401 -0.000329 0.002698 0.000003 16 H 0.002698 0.000003 -0.002407 0.002708 -0.000332 0.000004 17 N -0.026906 -0.026904 0.240160 -0.026902 -0.026906 -0.026902 13 14 15 16 17 1 C -0.041133 -0.002401 -0.002407 0.003393 0.240171 2 H -0.002411 -0.000329 0.002708 0.000004 -0.026902 3 H -0.002397 0.002698 -0.000332 0.000004 -0.026904 4 H 0.003393 0.000003 0.000004 -0.000165 -0.026905 5 C -0.041132 -0.002406 0.003393 -0.002401 0.240169 6 H -0.002411 0.002708 0.000004 -0.000329 -0.026900 7 H -0.002396 -0.000332 0.000004 0.002698 -0.026906 8 H 0.003393 0.000004 -0.000165 0.000003 -0.026904 9 C -0.041132 0.003393 -0.002401 -0.002407 0.240160 10 H -0.002411 0.000004 -0.000329 0.002708 -0.026902 11 H -0.002396 0.000004 0.002698 -0.000332 -0.026906 12 H 0.003393 -0.000165 0.000003 0.000004 -0.026902 13 C 4.904599 0.392625 0.392626 0.392626 0.240168 14 H 0.392625 0.496429 -0.024314 -0.024314 -0.026904 15 H 0.392626 -0.024314 0.496428 -0.024314 -0.026903 16 H 0.392626 -0.024314 -0.024314 0.496428 -0.026903 17 N 0.240168 -0.026904 -0.026903 -0.026903 6.781734 Mulliken charges: 1 1 C -0.195013 2 H 0.183298 3 H 0.183301 4 H 0.183300 5 C -0.195012 6 H 0.183296 7 H 0.183302 8 H 0.183300 9 C -0.194972 10 H 0.183289 11 H 0.183294 12 H 0.183290 13 C -0.195002 14 H 0.183297 15 H 0.183298 16 H 0.183298 17 N -0.419561 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.354885 5 C 0.354886 9 C 0.354900 13 C 0.354890 17 N -0.419561 Electronic spatial extent (au): = 457.7302 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.4229 YY= -25.4229 ZZ= -25.4229 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2421 YYY= 1.1438 ZZZ= 0.0454 XYY= -1.6349 XXY= -0.7452 XXZ= -0.0317 XZZ= 1.8773 YZZ= -0.3984 YYZ= -0.0137 XYZ= -0.0017 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -181.6316 YYYY= -172.4809 ZZZZ= -173.2874 XXXY= 3.8057 XXXZ= -0.1591 YYYX= -1.7718 YYYZ= -0.0123 ZZZX= 0.0804 ZZZY= -0.0613 XXYY= -55.6647 XXZZ= -54.8580 YYZZ= -64.0088 XXYZ= 0.0736 YYXZ= 0.0787 ZZXY= -2.0341 N-N= 2.108242936787D+02 E-N=-9.072956359752D+02 KE= 2.121355857878D+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 -0.007597721 -0.010730750 0.018606182 2 1 -0.006332984 -0.008958486 -0.009920263 3 1 -0.006336248 0.013070326 0.002796503 4 1 0.014435227 -0.001611951 0.002797513 5 6 -0.007598225 -0.010741010 -0.018603834 6 1 -0.006332201 0.013071007 -0.002798031 7 1 -0.006337241 -0.008956656 0.009921569 8 1 0.014435431 -0.001617051 -0.002794790 9 6 -0.007593348 0.021492770 -0.000003846 10 1 -0.006334423 -0.004106936 0.012717478 11 1 -0.006336586 -0.004108830 -0.012718200 12 1 0.014431231 0.003234758 -0.000002032 13 6 0.022785998 -0.000000060 -0.000000861 14 1 -0.001762788 0.014687924 0.000020373 15 1 -0.001766556 -0.007326182 -0.012728283 16 1 -0.001766221 -0.007361074 0.012708222 17 7 0.000006657 -0.000037799 0.000002301 ------------------------------------------------------------------- Cartesian Forces: Max 0.022785998 RMS 0.009602427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017511813 RMS 0.006967096 Search for a local minimum. Step number 1 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.04734 Eigenvalues --- 0.04734 0.04734 0.05715 0.05715 0.05715 Eigenvalues --- 0.05715 0.05715 0.05715 0.05715 0.05715 Eigenvalues --- 0.14384 0.14384 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.28519 Eigenvalues --- 0.28519 0.28519 0.28519 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 RFO step: Lambda=-1.21092790D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03879528 RMS(Int)= 0.00033584 Iteration 2 RMS(Cart)= 0.00044854 RMS(Int)= 0.00010720 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00010720 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01443 0.00000 0.03755 0.03755 2.05956 R2 2.02201 0.01443 0.00000 0.03755 0.03755 2.05956 R3 2.02201 0.01444 0.00000 0.03755 0.03755 2.05956 R4 2.91018 -0.01748 0.00000 -0.05881 -0.05881 2.85137 R5 2.02201 0.01443 0.00000 0.03755 0.03755 2.05956 R6 2.02201 0.01444 0.00000 0.03755 0.03755 2.05956 R7 2.02201 0.01444 0.00000 0.03755 0.03755 2.05956 R8 2.91018 -0.01749 0.00000 -0.05882 -0.05882 2.85136 R9 2.02201 0.01443 0.00000 0.03754 0.03754 2.05955 R10 2.02201 0.01443 0.00000 0.03755 0.03755 2.05955 R11 2.02201 0.01443 0.00000 0.03754 0.03754 2.05955 R12 2.91018 -0.01751 0.00000 -0.05890 -0.05890 2.85128 R13 2.02201 0.01444 0.00000 0.03755 0.03755 2.05956 R14 2.02201 0.01443 0.00000 0.03755 0.03755 2.05956 R15 2.02201 0.01443 0.00000 0.03755 0.03755 2.05956 R16 2.91018 -0.01749 0.00000 -0.05883 -0.05883 2.85135 A1 1.91063 0.00327 0.00000 0.01897 0.01877 1.92940 A2 1.91063 0.00327 0.00000 0.01897 0.01877 1.92941 A3 1.91063 -0.00327 0.00000 -0.01898 -0.01917 1.89146 A4 1.91063 0.00326 0.00000 0.01897 0.01877 1.92940 A5 1.91063 -0.00327 0.00000 -0.01898 -0.01917 1.89146 A6 1.91063 -0.00326 0.00000 -0.01896 -0.01916 1.89148 A7 1.91063 0.00327 0.00000 0.01897 0.01877 1.92940 A8 1.91063 0.00327 0.00000 0.01897 0.01877 1.92941 A9 1.91063 -0.00326 0.00000 -0.01897 -0.01916 1.89147 A10 1.91063 0.00327 0.00000 0.01897 0.01877 1.92940 A11 1.91063 -0.00327 0.00000 -0.01898 -0.01917 1.89146 A12 1.91063 -0.00326 0.00000 -0.01897 -0.01916 1.89147 A13 1.91063 0.00327 0.00000 0.01900 0.01879 1.92943 A14 1.91063 0.00327 0.00000 0.01901 0.01880 1.92944 A15 1.91063 -0.00327 0.00000 -0.01901 -0.01920 1.89143 A16 1.91063 0.00327 0.00000 0.01900 0.01880 1.92943 A17 1.91063 -0.00327 0.00000 -0.01900 -0.01920 1.89143 A18 1.91063 -0.00327 0.00000 -0.01899 -0.01919 1.89145 A19 1.91063 0.00327 0.00000 0.01898 0.01878 1.92941 A20 1.91063 0.00327 0.00000 0.01898 0.01878 1.92941 A21 1.91063 -0.00327 0.00000 -0.01902 -0.01921 1.89142 A22 1.91063 0.00327 0.00000 0.01898 0.01878 1.92941 A23 1.91063 -0.00326 0.00000 -0.01896 -0.01915 1.89148 A24 1.91063 -0.00326 0.00000 -0.01897 -0.01916 1.89147 A25 1.91063 0.00000 0.00000 -0.00002 -0.00002 1.91062 A26 1.91063 0.00000 0.00000 0.00002 0.00002 1.91066 A27 1.91063 0.00000 0.00000 -0.00003 -0.00003 1.91060 A28 1.91063 0.00000 0.00000 0.00002 0.00002 1.91065 A29 1.91063 0.00000 0.00000 -0.00003 -0.00003 1.91061 A30 1.91063 0.00000 0.00000 0.00003 0.00003 1.91067 D1 3.14157 0.00000 0.00000 -0.00004 -0.00004 3.14154 D2 1.04718 0.00000 0.00000 -0.00006 -0.00006 1.04711 D3 -1.04722 0.00000 0.00000 -0.00010 -0.00010 -1.04732 D4 -1.04722 0.00000 0.00000 -0.00004 -0.00004 -1.04726 D5 3.14157 0.00000 0.00000 -0.00007 -0.00007 3.14150 D6 1.04718 0.00000 0.00000 -0.00011 -0.00011 1.04707 D7 1.04718 0.00000 0.00000 -0.00004 -0.00004 1.04714 D8 -1.04722 0.00000 0.00000 -0.00007 -0.00007 -1.04729 D9 3.14157 0.00000 0.00000 -0.00010 -0.00010 3.14147 D10 1.04700 0.00000 0.00000 -0.00003 -0.00003 1.04697 D11 3.14140 0.00000 0.00000 0.00000 0.00000 3.14139 D12 -1.04739 0.00000 0.00000 0.00003 0.00003 -1.04736 D13 3.14140 0.00000 0.00000 -0.00004 -0.00004 3.14136 D14 -1.04739 0.00000 0.00000 -0.00001 -0.00001 -1.04740 D15 1.04700 0.00000 0.00000 0.00002 0.00002 1.04703 D16 -1.04739 0.00000 0.00000 -0.00004 -0.00004 -1.04743 D17 1.04700 0.00000 0.00000 -0.00001 -0.00001 1.04699 D18 3.14140 0.00000 0.00000 0.00002 0.00002 3.14142 D19 3.14157 0.00000 0.00000 -0.00003 -0.00003 3.14153 D20 1.04717 0.00000 0.00000 -0.00004 -0.00004 1.04713 D21 -1.04722 0.00000 0.00000 -0.00004 -0.00004 -1.04726 D22 -1.04722 0.00000 0.00000 -0.00004 -0.00004 -1.04727 D23 3.14157 0.00000 0.00000 -0.00005 -0.00005 3.14152 D24 1.04717 0.00000 0.00000 -0.00005 -0.00005 1.04713 D25 1.04717 0.00000 0.00000 -0.00004 -0.00004 1.04713 D26 -1.04722 0.00000 0.00000 -0.00005 -0.00005 -1.04727 D27 3.14157 0.00000 0.00000 -0.00005 -0.00005 3.14152 D28 -1.04914 0.00001 0.00000 0.00039 0.00039 -1.04874 D29 1.04526 0.00000 0.00000 0.00034 0.00034 1.04560 D30 3.13965 0.00001 0.00000 0.00036 0.00036 3.14002 D31 1.04526 0.00001 0.00000 0.00039 0.00039 1.04565 D32 3.13965 0.00000 0.00000 0.00033 0.00033 3.13998 D33 -1.04914 0.00000 0.00000 0.00036 0.00036 -1.04878 D34 3.13965 0.00001 0.00000 0.00041 0.00041 3.14006 D35 -1.04914 0.00000 0.00000 0.00035 0.00035 -1.04879 D36 1.04526 0.00001 0.00000 0.00038 0.00038 1.04564 Item Value Threshold Converged? Maximum Force 0.017512 0.000450 NO RMS Force 0.006967 0.000300 NO Maximum Displacement 0.094973 0.001800 NO RMS Displacement 0.039163 0.001200 NO Predicted change in Energy=-6.293190D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.389512 1.087650 -1.231967 2 1 0 -1.762519 0.560035 -2.109637 3 1 0 -1.762663 2.111490 -1.213870 4 1 0 -0.299840 1.077293 -1.213851 5 6 0 -1.389512 1.087574 1.232006 6 1 0 -1.762414 2.111503 1.213827 7 1 0 -1.762766 0.560077 2.109645 8 1 0 -0.299840 1.076950 1.214041 9 6 0 -1.389529 -1.046244 -0.000039 10 1 0 -1.762569 -1.542483 0.895727 11 1 0 -1.762678 -1.542476 -0.895767 12 1 0 -0.299865 -1.025343 -0.000109 13 6 0 -3.401328 0.376361 -0.000002 14 1 0 -3.744768 1.410705 0.001654 15 1 0 -3.744890 -0.139337 -0.896573 16 1 0 -3.744889 -0.142204 0.894914 17 7 0 -1.892460 0.376299 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089870 0.000000 3 H 1.089870 1.791483 0.000000 4 H 1.089872 1.791485 1.791483 0.000000 5 C 2.463973 3.403529 2.677677 2.677631 0.000000 6 H 2.677544 3.667760 2.427697 3.017007 1.089870 7 H 3.403531 4.219281 3.667783 3.667872 1.089872 8 H 2.677770 3.667896 3.017428 2.427891 1.089872 9 C 2.463970 2.677621 3.403513 2.677718 2.463963 10 H 3.403506 3.667805 4.219232 3.667850 2.677584 11 H 2.677657 2.427763 3.667787 3.017327 3.403503 12 H 2.677601 3.017099 3.667795 2.427807 2.677660 13 C 2.463954 2.677683 2.677568 3.403522 2.463954 14 H 2.678323 3.018361 2.428444 3.668262 2.676828 15 H 2.676899 2.427022 3.015978 3.667318 3.403522 16 H 3.403522 3.667458 3.668150 4.219292 2.678392 17 N 1.508880 2.121606 2.121607 2.121619 1.508876 6 7 8 9 10 6 H 0.000000 7 H 1.791483 0.000000 8 H 1.791485 1.791484 0.000000 9 C 3.403510 2.677749 2.677567 0.000000 10 H 3.667806 2.427829 3.017007 1.089867 0.000000 11 H 4.219236 3.667865 3.667776 1.089869 1.791495 12 H 3.667764 3.017400 2.427715 1.089865 1.791497 13 C 2.677712 2.677545 3.403520 2.463968 2.677653 14 H 2.426975 3.015879 3.667261 3.403491 3.667397 15 H 3.667463 3.668152 4.219291 2.678428 3.018403 16 H 3.018461 2.428494 3.668316 2.676929 2.427009 17 N 2.121608 2.121602 2.121614 1.508830 2.121538 11 12 13 14 15 11 H 0.000000 12 H 1.791495 0.000000 13 C 2.677592 3.403505 0.000000 14 H 3.668150 4.219206 1.089873 0.000000 15 H 2.428572 3.668358 1.089871 1.791492 0.000000 16 H 3.016033 3.667314 1.089871 1.791491 1.791489 17 N 2.121542 2.121547 1.508868 2.121567 2.121608 16 17 16 H 0.000000 17 N 2.121605 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.291614 0.025594 0.779588 2 1 0 2.086820 -0.356245 0.139539 3 1 0 1.496549 1.055571 1.071079 4 1 0 1.173677 -0.605033 1.660622 5 6 0 -1.119812 0.524554 0.864600 6 1 0 -0.879382 1.547111 1.155093 7 1 0 -2.042426 0.498447 0.285013 8 1 0 -1.202487 -0.113592 1.744234 9 6 0 -0.307916 -1.417094 -0.416783 10 1 0 -1.242521 -1.414866 -0.977423 11 1 0 0.510768 -1.777622 -1.039350 12 1 0 -0.402285 -2.026613 0.481765 13 6 0 0.136117 0.866952 -1.227403 14 1 0 0.356400 1.884859 -0.906213 15 1 0 0.949364 0.473817 -1.837233 16 1 0 -0.804436 0.834367 -1.777054 17 7 0 -0.000008 -0.000033 -0.000012 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6303995 4.6303774 4.6303490 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.3530059700 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 135 RedAO= T EigKep= 5.97D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ds5517\YEAR 2\2ndyrlab\dori_nch3_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.711645 0.254583 0.643559 -0.120748 Ang= 89.26 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=43473790. 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) = -214.181108793 A.U. after 10 cycles NFock= 10 Conv=0.88D-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 -0.000839434 -0.001195486 0.002077502 2 1 0.000646118 0.000915303 -0.000915822 3 1 0.000649683 0.000337905 -0.001251975 4 1 0.000099241 0.000720141 -0.001244513 5 6 -0.000843087 -0.001203353 -0.002073905 6 1 0.000646946 0.000334583 0.001249243 7 1 0.000648965 0.000912606 0.000917167 8 1 0.000099631 0.000721805 0.001249926 9 6 -0.000851372 0.002398329 -0.000005985 10 1 0.000647544 -0.001257135 -0.000331606 11 1 0.000649763 -0.001257368 0.000335627 12 1 0.000104442 -0.001450604 -0.000001925 13 6 0.002544001 0.000005627 0.000003688 14 1 -0.001396941 -0.000390760 -0.000008077 15 1 -0.001391854 0.000190025 0.000336343 16 1 -0.001388738 0.000198807 -0.000334574 17 7 -0.000024907 0.000019575 -0.000001114 ------------------------------------------------------------------- Cartesian Forces: Max 0.002544001 RMS 0.001000250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001660631 RMS 0.000899733 Search for a local minimum. Step number 2 out of a maximum of 92 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= -5.55D-03 DEPred=-6.29D-03 R= 8.82D-01 TightC=F SS= 1.41D+00 RLast= 1.99D-01 DXNew= 5.0454D-01 5.9558D-01 Trust test= 8.82D-01 RLast= 1.99D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.04733 Eigenvalues --- 0.04733 0.04734 0.05919 0.05919 0.05919 Eigenvalues --- 0.05919 0.05919 0.05919 0.05919 0.05919 Eigenvalues --- 0.14384 0.14384 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.17409 0.28519 Eigenvalues --- 0.28519 0.28519 0.30319 0.36401 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 RFO step: Lambda=-2.42054739D-04 EMin= 2.29999969D-03 Quartic linear search produced a step of -0.07894. Iteration 1 RMS(Cart)= 0.00803617 RMS(Int)= 0.00002872 Iteration 2 RMS(Cart)= 0.00002540 RMS(Int)= 0.00001236 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001236 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05956 0.00007 -0.00296 0.00408 0.00112 2.06067 R2 2.05956 0.00007 -0.00296 0.00408 0.00112 2.06068 R3 2.05956 0.00007 -0.00296 0.00408 0.00111 2.06067 R4 2.85137 0.00164 0.00464 -0.00087 0.00378 2.85515 R5 2.05956 0.00007 -0.00296 0.00408 0.00112 2.06067 R6 2.05956 0.00007 -0.00296 0.00408 0.00112 2.06068 R7 2.05956 0.00007 -0.00296 0.00408 0.00111 2.06067 R8 2.85136 0.00164 0.00464 -0.00087 0.00377 2.85514 R9 2.05955 0.00008 -0.00296 0.00409 0.00113 2.06068 R10 2.05955 0.00007 -0.00296 0.00408 0.00112 2.06067 R11 2.05955 0.00008 -0.00296 0.00409 0.00113 2.06067 R12 2.85128 0.00166 0.00465 -0.00081 0.00384 2.85511 R13 2.05956 0.00007 -0.00296 0.00407 0.00111 2.06067 R14 2.05956 0.00007 -0.00296 0.00408 0.00111 2.06067 R15 2.05956 0.00007 -0.00296 0.00407 0.00111 2.06066 R16 2.85135 0.00163 0.00464 -0.00089 0.00375 2.85510 A1 1.92940 -0.00149 -0.00148 -0.00654 -0.00805 1.92136 A2 1.92941 -0.00148 -0.00148 -0.00653 -0.00803 1.92137 A3 1.89146 0.00155 0.00151 0.00683 0.00832 1.89978 A4 1.92940 -0.00149 -0.00148 -0.00655 -0.00805 1.92135 A5 1.89146 0.00156 0.00151 0.00686 0.00835 1.89982 A6 1.89148 0.00154 0.00151 0.00678 0.00827 1.89974 A7 1.92940 -0.00149 -0.00148 -0.00653 -0.00803 1.92137 A8 1.92941 -0.00149 -0.00148 -0.00655 -0.00805 1.92135 A9 1.89147 0.00155 0.00151 0.00682 0.00831 1.89978 A10 1.92940 -0.00149 -0.00148 -0.00655 -0.00806 1.92135 A11 1.89146 0.00155 0.00151 0.00684 0.00833 1.89979 A12 1.89147 0.00155 0.00151 0.00682 0.00831 1.89979 A13 1.92943 -0.00149 -0.00148 -0.00657 -0.00808 1.92135 A14 1.92944 -0.00149 -0.00148 -0.00657 -0.00808 1.92136 A15 1.89143 0.00156 0.00152 0.00686 0.00835 1.89978 A16 1.92943 -0.00149 -0.00148 -0.00659 -0.00810 1.92133 A17 1.89143 0.00156 0.00152 0.00688 0.00837 1.89981 A18 1.89145 0.00156 0.00151 0.00686 0.00835 1.89980 A19 1.92941 -0.00149 -0.00148 -0.00655 -0.00805 1.92136 A20 1.92941 -0.00149 -0.00148 -0.00652 -0.00803 1.92138 A21 1.89142 0.00156 0.00152 0.00688 0.00838 1.89980 A22 1.92941 -0.00148 -0.00148 -0.00654 -0.00804 1.92137 A23 1.89148 0.00155 0.00151 0.00680 0.00829 1.89977 A24 1.89147 0.00154 0.00151 0.00678 0.00827 1.89974 A25 1.91062 0.00000 0.00000 -0.00003 -0.00003 1.91059 A26 1.91066 0.00000 0.00000 -0.00002 -0.00002 1.91064 A27 1.91060 0.00000 0.00000 0.00006 0.00006 1.91066 A28 1.91065 0.00000 0.00000 -0.00003 -0.00003 1.91062 A29 1.91061 0.00000 0.00000 0.00004 0.00004 1.91065 A30 1.91067 0.00000 0.00000 -0.00001 -0.00002 1.91065 D1 3.14154 0.00000 0.00000 -0.00005 -0.00005 3.14148 D2 1.04711 0.00000 0.00001 0.00001 0.00002 1.04713 D3 -1.04732 0.00000 0.00001 0.00001 0.00001 -1.04730 D4 -1.04726 0.00000 0.00000 -0.00003 -0.00003 -1.04729 D5 3.14150 0.00000 0.00001 0.00004 0.00004 3.14155 D6 1.04707 0.00000 0.00001 0.00003 0.00004 1.04711 D7 1.04714 0.00000 0.00000 -0.00005 -0.00004 1.04709 D8 -1.04729 0.00000 0.00001 0.00002 0.00003 -1.04726 D9 3.14147 0.00000 0.00001 0.00001 0.00002 3.14149 D10 1.04697 0.00000 0.00000 0.00035 0.00035 1.04732 D11 3.14139 0.00000 0.00000 0.00029 0.00029 -3.14150 D12 -1.04736 0.00000 0.00000 0.00028 0.00028 -1.04708 D13 3.14136 0.00000 0.00000 0.00037 0.00037 -3.14145 D14 -1.04740 0.00000 0.00000 0.00031 0.00031 -1.04709 D15 1.04703 0.00000 0.00000 0.00030 0.00030 1.04733 D16 -1.04743 0.00000 0.00000 0.00037 0.00037 -1.04706 D17 1.04699 0.00000 0.00000 0.00031 0.00031 1.04730 D18 3.14142 0.00000 0.00000 0.00029 0.00029 -3.14147 D19 3.14153 0.00000 0.00000 -0.00032 -0.00032 3.14122 D20 1.04713 0.00000 0.00000 -0.00025 -0.00025 1.04689 D21 -1.04726 0.00000 0.00000 -0.00027 -0.00027 -1.04753 D22 -1.04727 0.00000 0.00000 -0.00031 -0.00031 -1.04757 D23 3.14152 0.00000 0.00000 -0.00024 -0.00024 3.14128 D24 1.04713 0.00000 0.00000 -0.00026 -0.00026 1.04687 D25 1.04713 0.00000 0.00000 -0.00032 -0.00032 1.04682 D26 -1.04727 0.00000 0.00000 -0.00025 -0.00025 -1.04752 D27 3.14152 0.00000 0.00000 -0.00027 -0.00027 3.14126 D28 -1.04874 0.00000 -0.00003 0.00140 0.00137 -1.04737 D29 1.04560 0.00000 -0.00003 0.00142 0.00139 1.04699 D30 3.14002 0.00000 -0.00003 0.00140 0.00137 3.14139 D31 1.04565 0.00000 -0.00003 0.00141 0.00138 1.04702 D32 3.13998 0.00000 -0.00003 0.00143 0.00140 3.14139 D33 -1.04878 0.00000 -0.00003 0.00140 0.00138 -1.04740 D34 3.14006 0.00000 -0.00003 0.00137 0.00134 3.14140 D35 -1.04879 0.00000 -0.00003 0.00139 0.00136 -1.04742 D36 1.04564 0.00000 -0.00003 0.00137 0.00134 1.04697 Item Value Threshold Converged? Maximum Force 0.001661 0.000450 NO RMS Force 0.000900 0.000300 NO Maximum Displacement 0.020776 0.001800 NO RMS Displacement 0.008043 0.001200 NO Predicted change in Energy=-1.630226D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.388784 1.088735 -1.233501 2 1 0 -1.757724 0.566923 -2.117074 3 1 0 -1.757831 2.114799 -1.223187 4 1 0 -0.298390 1.082830 -1.223112 5 6 0 -1.388865 1.088393 1.233709 6 1 0 -1.757961 2.114439 1.223637 7 1 0 -1.757831 0.566324 2.117123 8 1 0 -0.298467 1.082540 1.223416 9 6 0 -1.388916 -1.048129 -0.000174 10 1 0 -1.757714 -1.552292 0.893649 11 1 0 -1.758216 -1.552288 -0.893788 12 1 0 -0.298519 -1.036338 -0.000494 13 6 0 -3.403358 0.376392 -0.000042 14 1 0 -3.755643 1.408377 0.000291 15 1 0 -3.755652 -0.139293 -0.893945 16 1 0 -3.755666 -0.139901 0.893500 17 7 0 -1.892506 0.376334 -0.000008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090461 0.000000 3 H 1.090463 1.787444 0.000000 4 H 1.090460 1.787452 1.787436 0.000000 5 C 2.467210 3.411120 2.688119 2.687962 0.000000 6 H 2.688101 3.681733 2.446824 3.030041 1.090460 7 H 3.411127 4.234197 3.681772 3.681564 1.090464 8 H 2.687986 3.681598 3.030044 2.446528 1.090462 9 C 2.467241 2.688062 3.411154 2.688087 2.467224 10 H 3.411143 3.681783 4.234212 3.681599 2.687919 11 H 2.688287 2.446934 3.681852 3.030412 3.411138 12 H 2.687921 3.029792 3.681608 2.446563 2.688233 13 C 2.467258 2.688167 2.688104 3.411127 2.467240 14 H 2.688202 3.030341 2.446872 3.681752 2.688000 15 H 2.688012 2.446733 3.029954 3.681657 3.411130 16 H 3.411129 3.681702 3.681763 4.234132 2.688159 17 N 1.510879 2.129897 2.129922 2.129866 1.510874 6 7 8 9 10 6 H 0.000000 7 H 1.787450 0.000000 8 H 1.787438 1.787437 0.000000 9 C 3.411120 2.688029 2.688121 0.000000 10 H 3.681550 2.446512 3.029932 1.090464 0.000000 11 H 4.234191 3.681590 3.681811 1.090461 1.787437 12 H 3.681829 3.030250 2.446957 1.090461 1.787443 13 C 2.688035 2.688163 3.411135 2.467232 2.688243 14 H 2.446596 3.030063 3.681612 3.411131 3.681762 15 H 3.681607 3.681809 4.234172 2.688168 3.030481 16 H 3.030159 2.446907 3.681770 2.687943 2.446766 17 N 2.129887 2.129900 2.129894 1.510859 2.129880 11 12 13 14 15 11 H 0.000000 12 H 1.787427 0.000000 13 C 2.687951 3.411134 0.000000 14 H 3.681661 4.234187 1.090458 0.000000 15 H 2.446693 3.681673 1.090461 1.787440 0.000000 16 H 3.029694 3.681670 1.090456 1.787452 1.787445 17 N 2.129897 2.129891 1.510852 2.129881 2.129861 16 17 16 H 0.000000 17 N 2.129840 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.086617 0.275781 -1.012886 2 1 0 0.636680 0.337696 -2.004264 3 1 0 1.570940 1.219973 -0.761806 4 1 0 1.812397 -0.537446 -0.981131 5 6 0 0.608663 -0.088753 1.379978 6 1 0 1.096886 0.858475 1.611280 7 1 0 -0.183568 -0.287944 2.102340 8 1 0 1.338485 -0.898894 1.391686 9 6 0 -0.681012 -1.306397 -0.335036 10 1 0 -1.462334 -1.495518 0.401768 11 1 0 -1.116617 -1.231166 -1.331878 12 1 0 0.059503 -2.106451 -0.309375 13 6 0 -1.014257 1.119377 -0.032051 14 1 0 -0.512512 2.056505 0.211140 15 1 0 -1.446634 1.174501 -1.031609 16 1 0 -1.793131 0.910135 0.701888 17 7 0 -0.000023 0.000012 -0.000009 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6102419 4.6101831 4.6101437 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 212.9403722123 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 135 RedAO= T EigKep= 6.03D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ds5517\YEAR 2\2ndyrlab\dori_nch3_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.769406 -0.196261 -0.604721 -0.061711 Ang= -79.40 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=43473790. 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) = -214.181268133 A.U. after 9 cycles NFock= 9 Conv=0.76D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000233341 -0.000332377 0.000560960 2 1 0.000095967 0.000139971 0.000148072 3 1 0.000095776 -0.000198486 -0.000043639 4 1 -0.000215970 0.000026136 -0.000050748 5 6 -0.000228175 -0.000325946 -0.000555886 6 1 0.000098954 -0.000193052 0.000048989 7 1 0.000098357 0.000140872 -0.000145473 8 1 -0.000216742 0.000028819 0.000049268 9 6 -0.000230451 0.000634467 0.000004439 10 1 0.000099245 0.000053883 -0.000194201 11 1 0.000097417 0.000055573 0.000190654 12 1 -0.000216030 -0.000052723 0.000000628 13 6 0.000684410 -0.000005508 0.000006117 14 1 0.000015676 -0.000221735 0.000000668 15 1 0.000014084 0.000109659 0.000193598 16 1 0.000010612 0.000110507 -0.000192751 17 7 0.000030211 0.000029941 -0.000020694 ------------------------------------------------------------------- Cartesian Forces: Max 0.000684410 RMS 0.000220171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000759661 RMS 0.000185786 Search for a local minimum. Step number 3 out of a maximum of 92 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= -1.59D-04 DEPred=-1.63D-04 R= 9.77D-01 TightC=F SS= 1.41D+00 RLast= 4.12D-02 DXNew= 8.4853D-01 1.2373D-01 Trust test= 9.77D-01 RLast= 4.12D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.04733 Eigenvalues --- 0.04734 0.04734 0.05830 0.05830 0.05830 Eigenvalues --- 0.05830 0.05830 0.05830 0.05831 0.05831 Eigenvalues --- 0.14384 0.14384 0.15094 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.28519 Eigenvalues --- 0.28519 0.28519 0.34510 0.37208 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37233 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-5.11550293D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.99090 0.00910 Iteration 1 RMS(Cart)= 0.00085680 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06067 -0.00022 -0.00001 -0.00051 -0.00052 2.06015 R2 2.06068 -0.00022 -0.00001 -0.00051 -0.00052 2.06016 R3 2.06067 -0.00022 -0.00001 -0.00050 -0.00051 2.06016 R4 2.85515 -0.00076 -0.00003 -0.00251 -0.00255 2.85260 R5 2.06067 -0.00022 -0.00001 -0.00050 -0.00051 2.06016 R6 2.06068 -0.00022 -0.00001 -0.00051 -0.00052 2.06016 R7 2.06067 -0.00022 -0.00001 -0.00051 -0.00052 2.06016 R8 2.85514 -0.00074 -0.00003 -0.00245 -0.00248 2.85266 R9 2.06068 -0.00022 -0.00001 -0.00050 -0.00051 2.06016 R10 2.06067 -0.00021 -0.00001 -0.00050 -0.00051 2.06017 R11 2.06067 -0.00022 -0.00001 -0.00050 -0.00051 2.06016 R12 2.85511 -0.00073 -0.00003 -0.00243 -0.00246 2.85265 R13 2.06067 -0.00021 -0.00001 -0.00050 -0.00051 2.06016 R14 2.06067 -0.00021 -0.00001 -0.00050 -0.00051 2.06016 R15 2.06066 -0.00021 -0.00001 -0.00050 -0.00051 2.06016 R16 2.85510 -0.00072 -0.00003 -0.00239 -0.00243 2.85267 A1 1.92136 -0.00005 0.00007 -0.00069 -0.00062 1.92074 A2 1.92137 -0.00005 0.00007 -0.00069 -0.00061 1.92076 A3 1.89978 0.00005 -0.00008 0.00070 0.00062 1.90041 A4 1.92135 -0.00005 0.00007 -0.00067 -0.00060 1.92075 A5 1.89982 0.00005 -0.00008 0.00066 0.00058 1.90040 A6 1.89974 0.00006 -0.00008 0.00074 0.00066 1.90041 A7 1.92137 -0.00006 0.00007 -0.00071 -0.00064 1.92073 A8 1.92135 -0.00006 0.00007 -0.00070 -0.00063 1.92072 A9 1.89978 0.00006 -0.00008 0.00072 0.00065 1.90042 A10 1.92135 -0.00006 0.00007 -0.00070 -0.00063 1.92072 A11 1.89979 0.00006 -0.00008 0.00071 0.00063 1.90042 A12 1.89979 0.00006 -0.00008 0.00074 0.00066 1.90045 A13 1.92135 -0.00006 0.00007 -0.00070 -0.00063 1.92072 A14 1.92136 -0.00005 0.00007 -0.00070 -0.00062 1.92073 A15 1.89978 0.00006 -0.00008 0.00075 0.00067 1.90045 A16 1.92133 -0.00005 0.00007 -0.00069 -0.00062 1.92071 A17 1.89981 0.00005 -0.00008 0.00071 0.00063 1.90044 A18 1.89980 0.00005 -0.00008 0.00069 0.00061 1.90041 A19 1.92136 -0.00006 0.00007 -0.00073 -0.00066 1.92070 A20 1.92138 -0.00006 0.00007 -0.00073 -0.00066 1.92073 A21 1.89980 0.00006 -0.00008 0.00073 0.00065 1.90045 A22 1.92137 -0.00006 0.00007 -0.00075 -0.00067 1.92070 A23 1.89977 0.00006 -0.00008 0.00073 0.00066 1.90043 A24 1.89974 0.00007 -0.00008 0.00079 0.00072 1.90046 A25 1.91059 0.00000 0.00000 0.00006 0.00006 1.91065 A26 1.91064 0.00000 0.00000 0.00000 0.00000 1.91064 A27 1.91066 0.00000 0.00000 -0.00001 -0.00001 1.91066 A28 1.91062 0.00000 0.00000 0.00001 0.00001 1.91063 A29 1.91065 0.00000 0.00000 -0.00002 -0.00002 1.91063 A30 1.91065 0.00000 0.00000 -0.00005 -0.00005 1.91060 D1 3.14148 0.00000 0.00000 0.00040 0.00040 -3.14130 D2 1.04713 0.00000 0.00000 0.00035 0.00035 1.04748 D3 -1.04730 0.00000 0.00000 0.00041 0.00041 -1.04689 D4 -1.04729 0.00000 0.00000 0.00036 0.00036 -1.04692 D5 3.14155 0.00000 0.00000 0.00032 0.00032 -3.14132 D6 1.04711 0.00000 0.00000 0.00038 0.00038 1.04749 D7 1.04709 0.00000 0.00000 0.00038 0.00038 1.04747 D8 -1.04726 0.00000 0.00000 0.00033 0.00033 -1.04693 D9 3.14149 0.00000 0.00000 0.00039 0.00039 -3.14130 D10 1.04732 0.00000 0.00000 -0.00017 -0.00017 1.04715 D11 -3.14150 0.00000 0.00000 -0.00013 -0.00013 3.14156 D12 -1.04708 0.00000 0.00000 -0.00019 -0.00019 -1.04728 D13 -3.14145 0.00000 0.00000 -0.00019 -0.00019 3.14154 D14 -1.04709 0.00000 0.00000 -0.00015 -0.00015 -1.04724 D15 1.04733 0.00000 0.00000 -0.00021 -0.00021 1.04711 D16 -1.04706 0.00000 0.00000 -0.00018 -0.00018 -1.04725 D17 1.04730 0.00000 0.00000 -0.00014 -0.00014 1.04716 D18 -3.14147 0.00000 0.00000 -0.00020 -0.00020 3.14151 D19 3.14122 0.00000 0.00000 0.00029 0.00029 3.14151 D20 1.04689 0.00000 0.00000 0.00021 0.00021 1.04709 D21 -1.04753 0.00000 0.00000 0.00025 0.00025 -1.04727 D22 -1.04757 0.00000 0.00000 0.00030 0.00030 -1.04727 D23 3.14128 0.00000 0.00000 0.00022 0.00022 3.14150 D24 1.04687 0.00000 0.00000 0.00026 0.00027 1.04713 D25 1.04682 0.00000 0.00000 0.00028 0.00029 1.04710 D26 -1.04752 0.00000 0.00000 0.00020 0.00021 -1.04731 D27 3.14126 0.00000 0.00000 0.00025 0.00025 3.14151 D28 -1.04737 0.00000 -0.00001 0.00002 0.00001 -1.04737 D29 1.04699 0.00000 -0.00001 0.00008 0.00007 1.04706 D30 3.14139 0.00000 -0.00001 0.00005 0.00004 3.14143 D31 1.04702 0.00000 -0.00001 0.00000 -0.00001 1.04701 D32 3.14139 0.00000 -0.00001 0.00006 0.00005 3.14144 D33 -1.04740 0.00000 -0.00001 0.00003 0.00002 -1.04738 D34 3.14140 0.00000 -0.00001 0.00000 -0.00001 3.14139 D35 -1.04742 0.00000 -0.00001 0.00006 0.00005 -1.04737 D36 1.04697 0.00000 -0.00001 0.00003 0.00002 1.04700 Item Value Threshold Converged? Maximum Force 0.000760 0.000450 NO RMS Force 0.000186 0.000300 YES Maximum Displacement 0.002516 0.001800 NO RMS Displacement 0.000857 0.001200 YES Predicted change in Energy=-4.775587D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.389251 1.088101 -1.232450 2 1 0 -1.758116 0.567058 -2.116167 3 1 0 -1.757642 2.114112 -1.222533 4 1 0 -0.299118 1.082268 -1.222915 5 6 0 -1.389296 1.087812 1.232642 6 1 0 -1.757867 2.113765 1.223102 7 1 0 -1.757994 0.566418 2.116229 8 1 0 -0.299164 1.082202 1.223081 9 6 0 -1.389300 -1.046869 -0.000172 10 1 0 -1.757863 -1.551585 0.893103 11 1 0 -1.757974 -1.551414 -0.893499 12 1 0 -0.299167 -1.035744 -0.000250 13 6 0 -3.402027 0.376347 -0.000027 14 1 0 -3.754950 1.407830 0.000259 15 1 0 -3.754902 -0.139141 -0.893486 16 1 0 -3.754949 -0.139679 0.893099 17 7 0 -1.892460 0.376364 -0.000016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090185 0.000000 3 H 1.090188 1.786605 0.000000 4 H 1.090190 1.786621 1.786614 0.000000 5 C 2.465091 3.409067 2.686420 2.686685 0.000000 6 H 2.686559 3.680084 2.445635 3.029015 1.090190 7 H 3.409072 4.232397 3.680039 3.680259 1.090191 8 H 2.686625 3.680284 3.028700 2.445996 1.090189 9 C 2.465077 2.686675 3.409053 2.686415 2.465095 10 H 3.409075 3.680266 4.232405 3.680034 2.686549 11 H 2.686612 2.445985 3.680264 3.028706 3.409093 12 H 2.686506 3.028962 3.680043 2.445585 2.686614 13 C 2.465101 2.686422 2.686698 3.409079 2.465104 14 H 2.686695 3.028780 2.446077 3.680342 2.686540 15 H 2.686508 2.445572 3.028938 3.680055 3.409095 16 H 3.409094 3.680014 3.680313 4.232426 2.686696 17 N 1.509530 2.128969 2.128965 2.128971 1.509562 6 7 8 9 10 6 H 0.000000 7 H 1.786605 0.000000 8 H 1.786599 1.786598 0.000000 9 C 3.409083 2.686593 2.686576 0.000000 10 H 3.680175 2.445808 3.028783 1.090191 0.000000 11 H 4.232439 3.680174 3.680214 1.090192 1.786602 12 H 3.680191 3.028958 2.445861 1.090190 1.786607 13 C 2.686619 2.686542 3.409102 2.465078 2.686611 14 H 2.445819 3.028719 3.680188 3.409083 3.680173 15 H 3.680173 3.680196 4.232453 2.686643 3.029037 16 H 3.029066 2.445904 3.680262 2.686488 2.445778 17 N 2.129012 2.129012 2.129029 1.509557 2.129030 11 12 13 14 15 11 H 0.000000 12 H 1.786596 0.000000 13 C 2.686534 3.409067 0.000000 14 H 3.680196 4.232434 1.090189 0.000000 15 H 2.445862 3.680200 1.090192 1.786589 0.000000 16 H 3.028669 3.680140 1.090188 1.786602 1.786585 17 N 2.129021 2.128998 1.509567 2.129036 2.129020 16 17 16 H 0.000000 17 N 2.129042 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 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 0.367492 -0.837208 -1.201156 2 1 0 -0.479612 -1.472294 -1.461128 3 1 0 0.607111 -0.174664 -2.033098 4 1 0 1.232683 -1.451756 -0.951578 5 6 0 1.164690 0.885614 0.371433 6 1 0 1.397842 1.534636 -0.472916 7 1 0 0.889208 1.485499 1.239052 8 1 0 2.023818 0.257816 0.608667 9 6 0 -0.334210 -0.905094 1.160963 10 1 0 -0.597856 -0.291255 2.022480 11 1 0 -1.175769 -1.539824 0.882725 12 1 0 0.536610 -1.518981 1.391892 13 6 0 -1.197970 0.856689 -0.331234 14 1 0 -0.946372 1.506106 -1.169965 15 1 0 -2.032673 0.208138 -0.598012 16 1 0 -1.455081 1.456625 0.541968 17 7 0 0.000012 -0.000007 -0.000018 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6168351 4.6167978 4.6167605 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0769260155 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 135 RedAO= T EigKep= 6.02D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ds5517\YEAR 2\2ndyrlab\dori_nch3_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.849331 0.445027 -0.282553 -0.027405 Ang= 63.72 deg. Keep R1 ints in memory in canonical form, NReq=43473790. 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) = -214.181273448 A.U. after 6 cycles NFock= 6 Conv=0.49D-08 -V/T= 2.0102 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 -0.000018783 -0.000025329 0.000056076 2 1 0.000013340 0.000013216 0.000006843 3 1 0.000008229 -0.000014934 -0.000011878 4 1 -0.000020813 0.000006605 -0.000005336 5 6 -0.000025175 -0.000033971 -0.000048712 6 1 0.000007852 -0.000018698 0.000004295 7 1 0.000011750 0.000012982 -0.000013774 8 1 -0.000016696 0.000001863 0.000001683 9 6 -0.000016066 0.000057311 -0.000010306 10 1 0.000005316 0.000007882 -0.000016832 11 1 0.000007639 0.000005604 0.000021462 12 1 -0.000017220 -0.000007574 0.000000521 13 6 0.000066418 0.000002396 -0.000006304 14 1 0.000003991 -0.000018606 -0.000001000 15 1 0.000003152 0.000009227 0.000016482 16 1 0.000003858 0.000011581 -0.000012209 17 7 -0.000016792 -0.000009555 0.000018989 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066418 RMS 0.000020766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000077420 RMS 0.000017046 Search for a local minimum. Step number 4 out of a maximum of 92 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= -5.31D-06 DEPred=-4.78D-06 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 6.30D-03 DXNew= 8.4853D-01 1.8905D-02 Trust test= 1.11D+00 RLast= 6.30D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00231 0.04733 Eigenvalues --- 0.04734 0.04734 0.05823 0.05823 0.05823 Eigenvalues --- 0.05824 0.05824 0.05824 0.05824 0.05824 Eigenvalues --- 0.14381 0.14384 0.14638 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16024 0.28516 Eigenvalues --- 0.28519 0.28520 0.33018 0.36919 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37242 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-4.71489882D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.09793 -0.09758 -0.00035 Iteration 1 RMS(Cart)= 0.00046461 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06015 -0.00002 -0.00005 0.00001 -0.00004 2.06011 R2 2.06016 -0.00002 -0.00005 0.00001 -0.00005 2.06011 R3 2.06016 -0.00002 -0.00005 -0.00001 -0.00006 2.06010 R4 2.85260 -0.00005 -0.00025 0.00004 -0.00020 2.85239 R5 2.06016 -0.00002 -0.00005 0.00000 -0.00005 2.06011 R6 2.06016 -0.00002 -0.00005 -0.00001 -0.00006 2.06010 R7 2.06016 -0.00002 -0.00005 0.00001 -0.00004 2.06011 R8 2.85266 -0.00007 -0.00024 -0.00003 -0.00028 2.85238 R9 2.06016 -0.00002 -0.00005 0.00000 -0.00005 2.06011 R10 2.06017 -0.00002 -0.00005 -0.00001 -0.00006 2.06010 R11 2.06016 -0.00002 -0.00005 0.00000 -0.00005 2.06011 R12 2.85265 -0.00007 -0.00024 -0.00002 -0.00026 2.85239 R13 2.06016 -0.00002 -0.00005 0.00000 -0.00005 2.06011 R14 2.06016 -0.00002 -0.00005 0.00000 -0.00005 2.06011 R15 2.06016 -0.00002 -0.00005 0.00001 -0.00004 2.06011 R16 2.85267 -0.00008 -0.00024 -0.00006 -0.00030 2.85237 A1 1.92074 -0.00001 -0.00006 -0.00004 -0.00011 1.92063 A2 1.92076 -0.00001 -0.00006 -0.00004 -0.00010 1.92066 A3 1.90041 0.00001 0.00006 0.00005 0.00011 1.90052 A4 1.92075 -0.00001 -0.00006 -0.00004 -0.00010 1.92065 A5 1.90040 0.00001 0.00006 0.00007 0.00013 1.90053 A6 1.90041 0.00001 0.00007 0.00001 0.00008 1.90048 A7 1.92073 0.00000 -0.00007 0.00001 -0.00006 1.92067 A8 1.92072 0.00000 -0.00006 0.00000 -0.00006 1.92066 A9 1.90042 0.00000 0.00007 -0.00001 0.00006 1.90048 A10 1.92072 0.00000 -0.00006 0.00000 -0.00006 1.92065 A11 1.90042 0.00001 0.00006 0.00003 0.00009 1.90052 A12 1.90045 0.00000 0.00007 -0.00004 0.00003 1.90048 A13 1.92072 0.00000 -0.00006 -0.00002 -0.00008 1.92064 A14 1.92073 0.00000 -0.00006 0.00001 -0.00006 1.92067 A15 1.90045 0.00000 0.00007 -0.00007 0.00000 1.90045 A16 1.92071 -0.00001 -0.00006 0.00002 -0.00004 1.92067 A17 1.90044 0.00001 0.00006 0.00001 0.00007 1.90051 A18 1.90041 0.00001 0.00006 0.00005 0.00012 1.90053 A19 1.92070 0.00000 -0.00007 0.00002 -0.00005 1.92065 A20 1.92073 0.00000 -0.00007 0.00000 -0.00006 1.92066 A21 1.90045 0.00000 0.00007 -0.00003 0.00004 1.90049 A22 1.92070 0.00000 -0.00007 0.00004 -0.00003 1.92067 A23 1.90043 0.00000 0.00007 0.00000 0.00007 1.90050 A24 1.90046 0.00000 0.00007 -0.00004 0.00004 1.90050 A25 1.91065 0.00000 0.00001 -0.00003 -0.00002 1.91063 A26 1.91064 0.00000 0.00000 0.00001 0.00001 1.91065 A27 1.91066 0.00000 0.00000 -0.00001 -0.00001 1.91065 A28 1.91063 0.00000 0.00000 -0.00001 -0.00001 1.91062 A29 1.91063 0.00000 0.00000 0.00001 0.00001 1.91064 A30 1.91060 0.00000 0.00000 0.00002 0.00002 1.91062 D1 -3.14130 0.00000 0.00004 -0.00110 -0.00106 3.14082 D2 1.04748 0.00000 0.00003 -0.00108 -0.00104 1.04644 D3 -1.04689 0.00000 0.00004 -0.00110 -0.00106 -1.04796 D4 -1.04692 0.00000 0.00004 -0.00108 -0.00105 -1.04797 D5 -3.14132 0.00000 0.00003 -0.00106 -0.00103 3.14083 D6 1.04749 0.00000 0.00004 -0.00109 -0.00105 1.04644 D7 1.04747 0.00000 0.00004 -0.00108 -0.00104 1.04643 D8 -1.04693 0.00000 0.00003 -0.00106 -0.00102 -1.04796 D9 -3.14130 0.00000 0.00004 -0.00109 -0.00105 3.14083 D10 1.04715 0.00000 -0.00002 0.00043 0.00042 1.04757 D11 3.14156 0.00000 -0.00001 0.00042 0.00041 -3.14122 D12 -1.04728 0.00000 -0.00002 0.00045 0.00043 -1.04684 D13 3.14154 0.00000 -0.00002 0.00046 0.00044 -3.14120 D14 -1.04724 0.00000 -0.00001 0.00045 0.00043 -1.04680 D15 1.04711 0.00000 -0.00002 0.00048 0.00046 1.04757 D16 -1.04725 0.00000 -0.00002 0.00045 0.00044 -1.04681 D17 1.04716 0.00000 -0.00001 0.00044 0.00043 1.04759 D18 3.14151 0.00000 -0.00002 0.00047 0.00045 -3.14122 D19 3.14151 0.00000 0.00003 -0.00012 -0.00009 3.14141 D20 1.04709 0.00000 0.00002 -0.00009 -0.00007 1.04703 D21 -1.04727 0.00000 0.00002 -0.00011 -0.00009 -1.04736 D22 -1.04727 0.00000 0.00003 -0.00018 -0.00015 -1.04742 D23 3.14150 0.00000 0.00002 -0.00015 -0.00013 3.14138 D24 1.04713 0.00000 0.00003 -0.00017 -0.00015 1.04699 D25 1.04710 0.00000 0.00003 -0.00012 -0.00009 1.04701 D26 -1.04731 0.00000 0.00002 -0.00009 -0.00007 -1.04738 D27 3.14151 0.00000 0.00002 -0.00011 -0.00009 3.14142 D28 -1.04737 0.00000 0.00000 0.00060 0.00060 -1.04677 D29 1.04706 0.00000 0.00001 0.00056 0.00057 1.04763 D30 3.14143 0.00000 0.00000 0.00058 0.00058 -3.14118 D31 1.04701 0.00000 0.00000 0.00060 0.00060 1.04761 D32 3.14144 0.00000 0.00001 0.00057 0.00057 -3.14117 D33 -1.04738 0.00000 0.00000 0.00058 0.00058 -1.04680 D34 3.14139 0.00000 0.00000 0.00063 0.00063 -3.14117 D35 -1.04737 0.00000 0.00001 0.00059 0.00060 -1.04677 D36 1.04700 0.00000 0.00000 0.00061 0.00061 1.04761 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001685 0.001800 YES RMS Displacement 0.000465 0.001200 YES Predicted change in Energy=-6.296565D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0902 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0902 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0902 -DE/DX = 0.0 ! ! R4 R(1,17) 1.5095 -DE/DX = -0.0001 ! ! R5 R(5,6) 1.0902 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0902 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0902 -DE/DX = 0.0 ! ! R8 R(5,17) 1.5096 -DE/DX = -0.0001 ! ! R9 R(9,10) 1.0902 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0902 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0902 -DE/DX = 0.0 ! ! R12 R(9,17) 1.5096 -DE/DX = -0.0001 ! ! R13 R(13,14) 1.0902 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0902 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0902 -DE/DX = 0.0 ! ! R16 R(13,17) 1.5096 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 110.0503 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.0516 -DE/DX = 0.0 ! ! A3 A(2,1,17) 108.8854 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.0508 -DE/DX = 0.0 ! ! A5 A(3,1,17) 108.8849 -DE/DX = 0.0 ! ! A6 A(4,1,17) 108.8853 -DE/DX = 0.0 ! ! A7 A(6,5,7) 110.0496 -DE/DX = 0.0 ! ! A8 A(6,5,8) 110.0493 -DE/DX = 0.0 ! ! A9 A(6,5,17) 108.8863 -DE/DX = 0.0 ! ! A10 A(7,5,8) 110.0491 -DE/DX = 0.0 ! ! A11 A(7,5,17) 108.8862 -DE/DX = 0.0 ! ! A12 A(8,5,17) 108.8877 -DE/DX = 0.0 ! ! A13 A(10,9,11) 110.0492 -DE/DX = 0.0 ! ! A14 A(10,9,12) 110.0498 -DE/DX = 0.0 ! ! A15 A(10,9,17) 108.8879 -DE/DX = 0.0 ! ! A16 A(11,9,12) 110.0487 -DE/DX = 0.0 ! ! A17 A(11,9,17) 108.8871 -DE/DX = 0.0 ! ! A18 A(12,9,17) 108.8855 -DE/DX = 0.0 ! ! A19 A(14,13,15) 110.0481 -DE/DX = 0.0 ! ! A20 A(14,13,16) 110.0497 -DE/DX = 0.0 ! ! A21 A(14,13,17) 108.8878 -DE/DX = 0.0 ! ! A22 A(15,13,16) 110.0478 -DE/DX = 0.0 ! ! A23 A(15,13,17) 108.8864 -DE/DX = 0.0 ! ! A24 A(16,13,17) 108.8884 -DE/DX = 0.0 ! ! A25 A(1,17,5) 109.4721 -DE/DX = 0.0 ! ! A26 A(1,17,9) 109.4714 -DE/DX = 0.0 ! ! A27 A(1,17,13) 109.4725 -DE/DX = 0.0 ! ! A28 A(5,17,9) 109.4709 -DE/DX = 0.0 ! ! A29 A(5,17,13) 109.4709 -DE/DX = 0.0 ! ! A30 A(9,17,13) 109.4695 -DE/DX = 0.0 ! ! D1 D(2,1,17,5) 180.0165 -DE/DX = 0.0 ! ! D2 D(2,1,17,9) 60.0163 -DE/DX = 0.0 ! ! D3 D(2,1,17,13) -59.9825 -DE/DX = 0.0 ! ! D4 D(3,1,17,5) -59.9842 -DE/DX = 0.0 ! ! D5 D(3,1,17,9) 180.0155 -DE/DX = 0.0 ! ! D6 D(3,1,17,13) 60.0167 -DE/DX = 0.0 ! ! D7 D(4,1,17,5) 60.0155 -DE/DX = 0.0 ! ! D8 D(4,1,17,9) -59.9847 -DE/DX = 0.0 ! ! D9 D(4,1,17,13) 180.0165 -DE/DX = 0.0 ! ! D10 D(6,5,17,1) 59.9973 -DE/DX = 0.0 ! ! D11 D(6,5,17,9) -180.0021 -DE/DX = 0.0 ! ! D12 D(6,5,17,13) -60.0046 -DE/DX = 0.0 ! ! D13 D(7,5,17,1) -180.0029 -DE/DX = 0.0 ! ! D14 D(7,5,17,9) -60.0023 -DE/DX = 0.0 ! ! D15 D(7,5,17,13) 59.9952 -DE/DX = 0.0 ! ! D16 D(8,5,17,1) -60.0029 -DE/DX = 0.0 ! ! D17 D(8,5,17,9) 59.9977 -DE/DX = 0.0 ! ! D18 D(8,5,17,13) -180.0048 -DE/DX = 0.0 ! ! D19 D(10,9,17,1) 179.9951 -DE/DX = 0.0 ! ! D20 D(10,9,17,5) 59.9941 -DE/DX = 0.0 ! ! D21 D(10,9,17,13) -60.0043 -DE/DX = 0.0 ! ! D22 D(11,9,17,1) -60.0042 -DE/DX = 0.0 ! ! D23 D(11,9,17,5) 179.9948 -DE/DX = 0.0 ! ! D24 D(11,9,17,13) 59.9964 -DE/DX = 0.0 ! ! D25 D(12,9,17,1) 59.9946 -DE/DX = 0.0 ! ! D26 D(12,9,17,5) -60.0064 -DE/DX = 0.0 ! ! D27 D(12,9,17,13) 179.9951 -DE/DX = 0.0 ! ! D28 D(14,13,17,1) -60.0096 -DE/DX = 0.0 ! ! D29 D(14,13,17,5) 59.992 -DE/DX = 0.0 ! ! D30 D(14,13,17,9) -180.0096 -DE/DX = 0.0 ! ! D31 D(15,13,17,1) 59.9894 -DE/DX = 0.0 ! ! D32 D(15,13,17,5) -180.0089 -DE/DX = 0.0 ! ! D33 D(15,13,17,9) -60.0106 -DE/DX = 0.0 ! ! D34 D(16,13,17,1) -180.0117 -DE/DX = 0.0 ! ! D35 D(16,13,17,5) -60.01 -DE/DX = 0.0 ! ! D36 D(16,13,17,9) 59.9884 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.389251 1.088101 -1.232450 2 1 0 -1.758116 0.567058 -2.116167 3 1 0 -1.757642 2.114112 -1.222533 4 1 0 -0.299118 1.082268 -1.222915 5 6 0 -1.389296 1.087812 1.232642 6 1 0 -1.757867 2.113765 1.223102 7 1 0 -1.757994 0.566418 2.116229 8 1 0 -0.299164 1.082202 1.223081 9 6 0 -1.389300 -1.046869 -0.000172 10 1 0 -1.757863 -1.551585 0.893103 11 1 0 -1.757974 -1.551414 -0.893499 12 1 0 -0.299167 -1.035744 -0.000250 13 6 0 -3.402027 0.376347 -0.000027 14 1 0 -3.754950 1.407830 0.000259 15 1 0 -3.754902 -0.139141 -0.893486 16 1 0 -3.754949 -0.139679 0.893099 17 7 0 -1.892460 0.376364 -0.000016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090185 0.000000 3 H 1.090188 1.786605 0.000000 4 H 1.090190 1.786621 1.786614 0.000000 5 C 2.465091 3.409067 2.686420 2.686685 0.000000 6 H 2.686559 3.680084 2.445635 3.029015 1.090190 7 H 3.409072 4.232397 3.680039 3.680259 1.090191 8 H 2.686625 3.680284 3.028700 2.445996 1.090189 9 C 2.465077 2.686675 3.409053 2.686415 2.465095 10 H 3.409075 3.680266 4.232405 3.680034 2.686549 11 H 2.686612 2.445985 3.680264 3.028706 3.409093 12 H 2.686506 3.028962 3.680043 2.445585 2.686614 13 C 2.465101 2.686422 2.686698 3.409079 2.465104 14 H 2.686695 3.028780 2.446077 3.680342 2.686540 15 H 2.686508 2.445572 3.028938 3.680055 3.409095 16 H 3.409094 3.680014 3.680313 4.232426 2.686696 17 N 1.509530 2.128969 2.128965 2.128971 1.509562 6 7 8 9 10 6 H 0.000000 7 H 1.786605 0.000000 8 H 1.786599 1.786598 0.000000 9 C 3.409083 2.686593 2.686576 0.000000 10 H 3.680175 2.445808 3.028783 1.090191 0.000000 11 H 4.232439 3.680174 3.680214 1.090192 1.786602 12 H 3.680191 3.028958 2.445861 1.090190 1.786607 13 C 2.686619 2.686542 3.409102 2.465078 2.686611 14 H 2.445819 3.028719 3.680188 3.409083 3.680173 15 H 3.680173 3.680196 4.232453 2.686643 3.029037 16 H 3.029066 2.445904 3.680262 2.686488 2.445778 17 N 2.129012 2.129012 2.129029 1.509557 2.129030 11 12 13 14 15 11 H 0.000000 12 H 1.786596 0.000000 13 C 2.686534 3.409067 0.000000 14 H 3.680196 4.232434 1.090189 0.000000 15 H 2.445862 3.680200 1.090192 1.786589 0.000000 16 H 3.028669 3.680140 1.090188 1.786602 1.786585 17 N 2.129021 2.128998 1.509567 2.129036 2.129020 16 17 16 H 0.000000 17 N 2.129042 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 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 0.367492 -0.837208 -1.201156 2 1 0 -0.479612 -1.472294 -1.461128 3 1 0 0.607111 -0.174664 -2.033098 4 1 0 1.232683 -1.451756 -0.951578 5 6 0 1.164690 0.885614 0.371433 6 1 0 1.397842 1.534636 -0.472916 7 1 0 0.889208 1.485499 1.239052 8 1 0 2.023818 0.257816 0.608667 9 6 0 -0.334210 -0.905094 1.160963 10 1 0 -0.597856 -0.291255 2.022480 11 1 0 -1.175769 -1.539824 0.882725 12 1 0 0.536610 -1.518981 1.391892 13 6 0 -1.197970 0.856689 -0.331234 14 1 0 -0.946372 1.506106 -1.169965 15 1 0 -2.032673 0.208138 -0.598012 16 1 0 -1.455081 1.456625 0.541968 17 7 0 0.000012 -0.000007 -0.000018 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6168351 4.6167978 4.6167605 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.64878 -10.41435 -10.41435 -10.41435 -10.41433 Alpha occ. eigenvalues -- -1.19636 -0.92552 -0.92552 -0.92552 -0.80744 Alpha occ. eigenvalues -- -0.69892 -0.69892 -0.69892 -0.62246 -0.62245 Alpha occ. eigenvalues -- -0.58035 -0.58035 -0.58035 -0.57933 -0.57932 Alpha occ. eigenvalues -- -0.57932 Alpha virt. eigenvalues -- -0.13304 -0.06867 -0.06664 -0.06664 -0.06663 Alpha virt. eigenvalues -- -0.02633 -0.02633 -0.02632 -0.01161 -0.01161 Alpha virt. eigenvalues -- -0.00428 -0.00428 -0.00428 0.03886 0.03886 Alpha virt. eigenvalues -- 0.03886 0.29164 0.29164 0.29164 0.29680 Alpha virt. eigenvalues -- 0.29680 0.37125 0.44842 0.44842 0.44843 Alpha virt. eigenvalues -- 0.54823 0.54823 0.54824 0.62479 0.62479 Alpha virt. eigenvalues -- 0.62480 0.67851 0.67851 0.67851 0.67961 Alpha virt. eigenvalues -- 0.73001 0.73118 0.73119 0.73119 0.73827 Alpha virt. eigenvalues -- 0.73827 0.77914 0.77915 0.77915 1.03591 Alpha virt. eigenvalues -- 1.03591 1.27487 1.27488 1.27489 1.30282 Alpha virt. eigenvalues -- 1.30282 1.30283 1.58812 1.61869 1.61869 Alpha virt. eigenvalues -- 1.61872 1.63904 1.63904 1.69270 1.69270 Alpha virt. eigenvalues -- 1.69270 1.82224 1.82224 1.82225 1.83658 Alpha virt. eigenvalues -- 1.86848 1.86848 1.86849 1.90596 1.91314 Alpha virt. eigenvalues -- 1.91314 1.91315 1.92354 1.92355 2.10500 Alpha virt. eigenvalues -- 2.10500 2.10501 2.21819 2.21820 2.21820 Alpha virt. eigenvalues -- 2.40716 2.40717 2.44137 2.44137 2.44137 Alpha virt. eigenvalues -- 2.47224 2.47831 2.47833 2.47834 2.66402 Alpha virt. eigenvalues -- 2.66402 2.66403 2.71254 2.71255 2.75260 Alpha virt. eigenvalues -- 2.75261 2.75261 2.95977 3.03756 3.03756 Alpha virt. eigenvalues -- 3.03758 3.20519 3.20520 3.20520 3.23321 Alpha virt. eigenvalues -- 3.23322 3.23322 3.32439 3.32439 3.96305 Alpha virt. eigenvalues -- 4.31121 4.33171 4.33171 4.33172 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928658 0.390117 0.390117 0.390118 -0.045904 -0.002989 2 H 0.390117 0.499901 -0.023035 -0.023034 0.003861 0.000010 3 H 0.390117 -0.023035 0.499903 -0.023034 -0.002989 0.003156 4 H 0.390118 -0.023034 -0.023034 0.499900 -0.002988 -0.000389 5 C -0.045904 0.003861 -0.002989 -0.002988 4.928669 0.390115 6 H -0.002989 0.000010 0.003156 -0.000389 0.390115 0.499902 7 H 0.003860 -0.000192 0.000011 0.000010 0.390116 -0.023035 8 H -0.002987 0.000010 -0.000389 0.003154 0.390115 -0.023036 9 C -0.045907 -0.002988 0.003861 -0.002990 -0.045905 0.003860 10 H 0.003860 0.000010 -0.000192 0.000011 -0.002988 0.000010 11 H -0.002987 0.003154 0.000010 -0.000389 0.003860 -0.000192 12 H -0.002989 -0.000389 0.000010 0.003157 -0.002988 0.000010 13 C -0.045905 -0.002989 -0.002987 0.003861 -0.045905 -0.002989 14 H -0.002986 -0.000389 0.003154 0.000010 -0.002988 0.003155 15 H -0.002990 0.003157 -0.000389 0.000010 0.003860 0.000010 16 H 0.003860 0.000011 0.000010 -0.000192 -0.002988 -0.000388 17 N 0.240646 -0.028840 -0.028840 -0.028839 0.240648 -0.028837 7 8 9 10 11 12 1 C 0.003860 -0.002987 -0.045907 0.003860 -0.002987 -0.002989 2 H -0.000192 0.000010 -0.002988 0.000010 0.003154 -0.000389 3 H 0.000011 -0.000389 0.003861 -0.000192 0.000010 0.000010 4 H 0.000010 0.003154 -0.002990 0.000011 -0.000389 0.003157 5 C 0.390116 0.390115 -0.045905 -0.002988 0.003860 -0.002988 6 H -0.023035 -0.023036 0.003860 0.000010 -0.000192 0.000010 7 H 0.499900 -0.023035 -0.002988 0.003155 0.000010 -0.000389 8 H -0.023035 0.499898 -0.002988 -0.000389 0.000010 0.003155 9 C -0.002988 -0.002988 4.928684 0.390115 0.390116 0.390114 10 H 0.003155 -0.000389 0.390115 0.499897 -0.023035 -0.023035 11 H 0.000010 0.000010 0.390116 -0.023035 0.499898 -0.023035 12 H -0.000389 0.003155 0.390114 -0.023035 -0.023035 0.499904 13 C -0.002987 0.003860 -0.045909 -0.002989 -0.002988 0.003861 14 H -0.000389 0.000010 0.003860 0.000010 0.000010 -0.000192 15 H 0.000010 -0.000192 -0.002988 -0.000388 0.003155 0.000010 16 H 0.003154 0.000010 -0.002988 0.003155 -0.000389 0.000010 17 N -0.028836 -0.028836 0.240648 -0.028836 -0.028836 -0.028839 13 14 15 16 17 1 C -0.045905 -0.002986 -0.002990 0.003860 0.240646 2 H -0.002989 -0.000389 0.003157 0.000011 -0.028840 3 H -0.002987 0.003154 -0.000389 0.000010 -0.028840 4 H 0.003861 0.000010 0.000010 -0.000192 -0.028839 5 C -0.045905 -0.002988 0.003860 -0.002988 0.240648 6 H -0.002989 0.003155 0.000010 -0.000388 -0.028837 7 H -0.002987 -0.000389 0.000010 0.003154 -0.028836 8 H 0.003860 0.000010 -0.000192 0.000010 -0.028836 9 C -0.045909 0.003860 -0.002988 -0.002988 0.240648 10 H -0.002989 0.000010 -0.000388 0.003155 -0.028836 11 H -0.002988 0.000010 0.003155 -0.000389 -0.028836 12 H 0.003861 -0.000192 0.000010 0.000010 -0.028839 13 C 4.928680 0.390115 0.390114 0.390116 0.240650 14 H 0.390115 0.499896 -0.023036 -0.023035 -0.028836 15 H 0.390114 -0.023036 0.499905 -0.023037 -0.028836 16 H 0.390116 -0.023035 -0.023037 0.499895 -0.028835 17 N 0.240650 -0.028836 -0.028836 -0.028835 6.780551 Mulliken charges: 1 1 C -0.195592 2 H 0.181624 3 H 0.181623 4 H 0.181624 5 C -0.195600 6 H 0.181625 7 H 0.181625 8 H 0.181628 9 C -0.195608 10 H 0.181627 11 H 0.181627 12 H 0.181624 13 C -0.195609 14 H 0.181628 15 H 0.181623 16 H 0.181629 17 N -0.397098 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349279 5 C 0.349277 9 C 0.349270 13 C 0.349272 17 N -0.397098 Electronic spatial extent (au): = 447.1679 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.8371 YY= -25.8374 ZZ= -25.8375 XY= 0.0000 XZ= 0.0000 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0002 YY= -0.0001 ZZ= -0.0002 XY= 0.0000 XZ= 0.0000 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0479 YYY= -0.0017 ZZZ= -0.0563 XYY= 0.0071 XXY= 0.8253 XXZ= -0.0017 XZZ= 0.0403 YZZ= -0.8228 YYZ= 0.0586 XYZ= 0.5369 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -174.3866 YYYY= -181.0789 ZZZZ= -174.3867 XXXY= -0.3373 XXXZ= 4.3698 YYYX= 0.3627 YYYZ= -0.4423 ZZZX= -4.3831 ZZZY= 0.2034 XXYY= -54.0081 XXZZ= -60.6983 YYZZ= -54.0048 XXYZ= 0.2381 YYXZ= 0.0136 ZZXY= -0.0258 N-N= 2.130769260155D+02 E-N=-9.116143096357D+02 KE= 2.120109119334D+02 1|1| IMPERIAL COLLEGE-SKCH-135-026|FOpt|RB3LYP|6-31G(d,p)|C4H12N1(1+)| DS5517|16-May-2019|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity in tegral=grid=ultrafine||[N(CH3)4]+ opti freq||1,1|C,-1.3892509719,1.088 100554,-1.2324495647|H,-1.7581160935,0.5670579126,-2.1161674091|H,-1.7 57641651,2.1141117027,-1.2225329588|H,-0.2991184508,1.0822683408,-1.22 29150227|C,-1.389296148,1.0878123142,1.2326419113|H,-1.7578672966,2.11 37647623,1.2231017498|H,-1.7579941013,0.5664181455,2.1162291254|H,-0.2 991639643,1.0822022667,1.223080815|C,-1.3893004321,-1.0468690426,-0.00 01719671|H,-1.7578629101,-1.5515851898,0.8931032421|H,-1.7579742817,-1 .5514143465,-0.8934989411|H,-0.2991672129,-1.0357441301,-0.0002502658| C,-3.4020266038,0.376347489,-0.0000266951|H,-3.7549502627,1.407830445, 0.0002588728|H,-3.7549022804,-0.1391406148,-0.8934859283|H,-3.75494868 53,-0.1396786501,0.8930987634|N,-1.8924596037,0.376364411,-0.000015707 6||Version=EM64W-G09RevD.01|State=1-A|HF=-214.1812734|RMSD=4.908e-009| RMSF=2.077e-005|Dipole=-0.0000224,-0.0000148,0.0000193|Quadrupole=0.00 01384,-0.0000244,-0.000114,0.0000719,0.0000591,0.0000771|PG=C01 [X(C4H 12N1)]||@ IF YOU GIVE EVERYONE A PIECE OF YOUR MIND, PRETTY SOON IT WILL BE ALL GONE. Job cpu time: 0 days 0 hours 2 minutes 12.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu May 16 15:30:08 2019. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ds5517\YEAR 2\2ndyrlab\dori_nch3_optfreq.chk" -------------------- [N(CH3)4]+ opti freq -------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.3892509719,1.088100554,-1.2324495647 H,0,-1.7581160935,0.5670579126,-2.1161674091 H,0,-1.757641651,2.1141117027,-1.2225329588 H,0,-0.2991184508,1.0822683408,-1.2229150227 C,0,-1.389296148,1.0878123142,1.2326419113 H,0,-1.7578672966,2.1137647623,1.2231017498 H,0,-1.7579941013,0.5664181455,2.1162291254 H,0,-0.2991639643,1.0822022667,1.223080815 C,0,-1.3893004321,-1.0468690426,-0.0001719671 H,0,-1.7578629101,-1.5515851898,0.8931032421 H,0,-1.7579742817,-1.5514143465,-0.8934989411 H,0,-0.2991672129,-1.0357441301,-0.0002502658 C,0,-3.4020266038,0.376347489,-0.0000266951 H,0,-3.7549502627,1.407830445,0.0002588728 H,0,-3.7549022804,-0.1391406148,-0.8934859283 H,0,-3.7549486853,-0.1396786501,0.8930987634 N,0,-1.8924596037,0.376364411,-0.0000157076 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0902 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0902 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0902 calculate D2E/DX2 analytically ! ! R4 R(1,17) 1.5095 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0902 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.0902 calculate D2E/DX2 analytically ! ! R7 R(5,8) 1.0902 calculate D2E/DX2 analytically ! ! R8 R(5,17) 1.5096 calculate D2E/DX2 analytically ! ! R9 R(9,10) 1.0902 calculate D2E/DX2 analytically ! ! R10 R(9,11) 1.0902 calculate D2E/DX2 analytically ! ! R11 R(9,12) 1.0902 calculate D2E/DX2 analytically ! ! R12 R(9,17) 1.5096 calculate D2E/DX2 analytically ! ! R13 R(13,14) 1.0902 calculate D2E/DX2 analytically ! ! R14 R(13,15) 1.0902 calculate D2E/DX2 analytically ! ! R15 R(13,16) 1.0902 calculate D2E/DX2 analytically ! ! R16 R(13,17) 1.5096 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 110.0503 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 110.0516 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 108.8854 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 110.0508 calculate D2E/DX2 analytically ! ! A5 A(3,1,17) 108.8849 calculate D2E/DX2 analytically ! ! A6 A(4,1,17) 108.8853 calculate D2E/DX2 analytically ! ! A7 A(6,5,7) 110.0496 calculate D2E/DX2 analytically ! ! A8 A(6,5,8) 110.0493 calculate D2E/DX2 analytically ! ! A9 A(6,5,17) 108.8863 calculate D2E/DX2 analytically ! ! A10 A(7,5,8) 110.0491 calculate D2E/DX2 analytically ! ! A11 A(7,5,17) 108.8862 calculate D2E/DX2 analytically ! ! A12 A(8,5,17) 108.8877 calculate D2E/DX2 analytically ! ! A13 A(10,9,11) 110.0492 calculate D2E/DX2 analytically ! ! A14 A(10,9,12) 110.0498 calculate D2E/DX2 analytically ! ! A15 A(10,9,17) 108.8879 calculate D2E/DX2 analytically ! ! A16 A(11,9,12) 110.0487 calculate D2E/DX2 analytically ! ! A17 A(11,9,17) 108.8871 calculate D2E/DX2 analytically ! ! A18 A(12,9,17) 108.8855 calculate D2E/DX2 analytically ! ! A19 A(14,13,15) 110.0481 calculate D2E/DX2 analytically ! ! A20 A(14,13,16) 110.0497 calculate D2E/DX2 analytically ! ! A21 A(14,13,17) 108.8878 calculate D2E/DX2 analytically ! ! A22 A(15,13,16) 110.0478 calculate D2E/DX2 analytically ! ! A23 A(15,13,17) 108.8864 calculate D2E/DX2 analytically ! ! A24 A(16,13,17) 108.8884 calculate D2E/DX2 analytically ! ! A25 A(1,17,5) 109.4721 calculate D2E/DX2 analytically ! ! A26 A(1,17,9) 109.4714 calculate D2E/DX2 analytically ! ! A27 A(1,17,13) 109.4725 calculate D2E/DX2 analytically ! ! A28 A(5,17,9) 109.4709 calculate D2E/DX2 analytically ! ! A29 A(5,17,13) 109.4709 calculate D2E/DX2 analytically ! ! A30 A(9,17,13) 109.4695 calculate D2E/DX2 analytically ! ! D1 D(2,1,17,5) -179.9835 calculate D2E/DX2 analytically ! ! D2 D(2,1,17,9) 60.0163 calculate D2E/DX2 analytically ! ! D3 D(2,1,17,13) -59.9825 calculate D2E/DX2 analytically ! ! D4 D(3,1,17,5) -59.9842 calculate D2E/DX2 analytically ! ! D5 D(3,1,17,9) -179.9845 calculate D2E/DX2 analytically ! ! D6 D(3,1,17,13) 60.0167 calculate D2E/DX2 analytically ! ! D7 D(4,1,17,5) 60.0155 calculate D2E/DX2 analytically ! ! D8 D(4,1,17,9) -59.9847 calculate D2E/DX2 analytically ! ! D9 D(4,1,17,13) -179.9835 calculate D2E/DX2 analytically ! ! D10 D(6,5,17,1) 59.9973 calculate D2E/DX2 analytically ! ! D11 D(6,5,17,9) 179.9979 calculate D2E/DX2 analytically ! ! D12 D(6,5,17,13) -60.0046 calculate D2E/DX2 analytically ! ! D13 D(7,5,17,1) 179.9971 calculate D2E/DX2 analytically ! ! D14 D(7,5,17,9) -60.0023 calculate D2E/DX2 analytically ! ! D15 D(7,5,17,13) 59.9952 calculate D2E/DX2 analytically ! ! D16 D(8,5,17,1) -60.0029 calculate D2E/DX2 analytically ! ! D17 D(8,5,17,9) 59.9977 calculate D2E/DX2 analytically ! ! D18 D(8,5,17,13) 179.9952 calculate D2E/DX2 analytically ! ! D19 D(10,9,17,1) 179.9951 calculate D2E/DX2 analytically ! ! D20 D(10,9,17,5) 59.9941 calculate D2E/DX2 analytically ! ! D21 D(10,9,17,13) -60.0043 calculate D2E/DX2 analytically ! ! D22 D(11,9,17,1) -60.0042 calculate D2E/DX2 analytically ! ! D23 D(11,9,17,5) 179.9948 calculate D2E/DX2 analytically ! ! D24 D(11,9,17,13) 59.9964 calculate D2E/DX2 analytically ! ! D25 D(12,9,17,1) 59.9946 calculate D2E/DX2 analytically ! ! D26 D(12,9,17,5) -60.0064 calculate D2E/DX2 analytically ! ! D27 D(12,9,17,13) 179.9951 calculate D2E/DX2 analytically ! ! D28 D(14,13,17,1) -60.0096 calculate D2E/DX2 analytically ! ! D29 D(14,13,17,5) 59.992 calculate D2E/DX2 analytically ! ! D30 D(14,13,17,9) 179.9904 calculate D2E/DX2 analytically ! ! D31 D(15,13,17,1) 59.9894 calculate D2E/DX2 analytically ! ! D32 D(15,13,17,5) 179.9911 calculate D2E/DX2 analytically ! ! D33 D(15,13,17,9) -60.0106 calculate D2E/DX2 analytically ! ! D34 D(16,13,17,1) 179.9883 calculate D2E/DX2 analytically ! ! D35 D(16,13,17,5) -60.01 calculate D2E/DX2 analytically ! ! D36 D(16,13,17,9) 59.9884 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.389251 1.088101 -1.232450 2 1 0 -1.758116 0.567058 -2.116167 3 1 0 -1.757642 2.114112 -1.222533 4 1 0 -0.299118 1.082268 -1.222915 5 6 0 -1.389296 1.087812 1.232642 6 1 0 -1.757867 2.113765 1.223102 7 1 0 -1.757994 0.566418 2.116229 8 1 0 -0.299164 1.082202 1.223081 9 6 0 -1.389300 -1.046869 -0.000172 10 1 0 -1.757863 -1.551585 0.893103 11 1 0 -1.757974 -1.551414 -0.893499 12 1 0 -0.299167 -1.035744 -0.000250 13 6 0 -3.402027 0.376347 -0.000027 14 1 0 -3.754950 1.407830 0.000259 15 1 0 -3.754902 -0.139141 -0.893486 16 1 0 -3.754949 -0.139679 0.893099 17 7 0 -1.892460 0.376364 -0.000016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090185 0.000000 3 H 1.090188 1.786605 0.000000 4 H 1.090190 1.786621 1.786614 0.000000 5 C 2.465091 3.409067 2.686420 2.686685 0.000000 6 H 2.686559 3.680084 2.445635 3.029015 1.090190 7 H 3.409072 4.232397 3.680039 3.680259 1.090191 8 H 2.686625 3.680284 3.028700 2.445996 1.090189 9 C 2.465077 2.686675 3.409053 2.686415 2.465095 10 H 3.409075 3.680266 4.232405 3.680034 2.686549 11 H 2.686612 2.445985 3.680264 3.028706 3.409093 12 H 2.686506 3.028962 3.680043 2.445585 2.686614 13 C 2.465101 2.686422 2.686698 3.409079 2.465104 14 H 2.686695 3.028780 2.446077 3.680342 2.686540 15 H 2.686508 2.445572 3.028938 3.680055 3.409095 16 H 3.409094 3.680014 3.680313 4.232426 2.686696 17 N 1.509530 2.128969 2.128965 2.128971 1.509562 6 7 8 9 10 6 H 0.000000 7 H 1.786605 0.000000 8 H 1.786599 1.786598 0.000000 9 C 3.409083 2.686593 2.686576 0.000000 10 H 3.680175 2.445808 3.028783 1.090191 0.000000 11 H 4.232439 3.680174 3.680214 1.090192 1.786602 12 H 3.680191 3.028958 2.445861 1.090190 1.786607 13 C 2.686619 2.686542 3.409102 2.465078 2.686611 14 H 2.445819 3.028719 3.680188 3.409083 3.680173 15 H 3.680173 3.680196 4.232453 2.686643 3.029037 16 H 3.029066 2.445904 3.680262 2.686488 2.445778 17 N 2.129012 2.129012 2.129029 1.509557 2.129030 11 12 13 14 15 11 H 0.000000 12 H 1.786596 0.000000 13 C 2.686534 3.409067 0.000000 14 H 3.680196 4.232434 1.090189 0.000000 15 H 2.445862 3.680200 1.090192 1.786589 0.000000 16 H 3.028669 3.680140 1.090188 1.786602 1.786585 17 N 2.129021 2.128998 1.509567 2.129036 2.129020 16 17 16 H 0.000000 17 N 2.129042 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 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 0.367492 -0.837208 -1.201156 2 1 0 -0.479612 -1.472294 -1.461128 3 1 0 0.607111 -0.174664 -2.033098 4 1 0 1.232683 -1.451756 -0.951578 5 6 0 1.164690 0.885614 0.371433 6 1 0 1.397842 1.534636 -0.472916 7 1 0 0.889208 1.485499 1.239052 8 1 0 2.023818 0.257816 0.608667 9 6 0 -0.334210 -0.905094 1.160963 10 1 0 -0.597856 -0.291255 2.022480 11 1 0 -1.175769 -1.539824 0.882725 12 1 0 0.536610 -1.518981 1.391892 13 6 0 -1.197970 0.856689 -0.331234 14 1 0 -0.946372 1.506106 -1.169965 15 1 0 -2.032673 0.208138 -0.598012 16 1 0 -1.455081 1.456625 0.541968 17 7 0 0.000012 -0.000007 -0.000018 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6168351 4.6167978 4.6167605 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0769260155 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 135 RedAO= T EigKep= 6.02D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ds5517\YEAR 2\2ndyrlab\dori_nch3_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=43473790. 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) = -214.181273448 A.U. after 1 cycles NFock= 1 Conv=0.93D-09 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 135 NBasis= 135 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 135 NOA= 21 NOB= 21 NVA= 114 NVB= 114 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=43405177. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 4.43D-15 1.85D-09 XBig12= 2.57D+01 1.73D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 4.43D-15 1.85D-09 XBig12= 7.43D-01 1.68D-01. 51 vectors produced by pass 2 Test12= 4.43D-15 1.85D-09 XBig12= 2.63D-03 8.46D-03. 51 vectors produced by pass 3 Test12= 4.43D-15 1.85D-09 XBig12= 2.53D-06 2.59D-04. 51 vectors produced by pass 4 Test12= 4.43D-15 1.85D-09 XBig12= 1.23D-09 5.44D-06. 9 vectors produced by pass 5 Test12= 4.43D-15 1.85D-09 XBig12= 5.42D-13 1.17D-07. 3 vectors produced by pass 6 Test12= 4.43D-15 1.85D-09 XBig12= 1.91D-16 2.49D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 267 with 54 vectors. Isotropic polarizability for W= 0.000000 47.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.64878 -10.41435 -10.41435 -10.41435 -10.41433 Alpha occ. eigenvalues -- -1.19636 -0.92552 -0.92552 -0.92552 -0.80744 Alpha occ. eigenvalues -- -0.69892 -0.69892 -0.69892 -0.62246 -0.62245 Alpha occ. eigenvalues -- -0.58035 -0.58035 -0.58035 -0.57933 -0.57932 Alpha occ. eigenvalues -- -0.57932 Alpha virt. eigenvalues -- -0.13304 -0.06867 -0.06664 -0.06664 -0.06663 Alpha virt. eigenvalues -- -0.02633 -0.02633 -0.02632 -0.01161 -0.01161 Alpha virt. eigenvalues -- -0.00428 -0.00428 -0.00428 0.03886 0.03886 Alpha virt. eigenvalues -- 0.03886 0.29164 0.29164 0.29164 0.29680 Alpha virt. eigenvalues -- 0.29680 0.37125 0.44842 0.44842 0.44843 Alpha virt. eigenvalues -- 0.54823 0.54823 0.54824 0.62479 0.62479 Alpha virt. eigenvalues -- 0.62480 0.67851 0.67851 0.67851 0.67961 Alpha virt. eigenvalues -- 0.73001 0.73118 0.73119 0.73119 0.73827 Alpha virt. eigenvalues -- 0.73827 0.77914 0.77915 0.77915 1.03591 Alpha virt. eigenvalues -- 1.03591 1.27487 1.27488 1.27489 1.30282 Alpha virt. eigenvalues -- 1.30282 1.30283 1.58812 1.61869 1.61869 Alpha virt. eigenvalues -- 1.61872 1.63904 1.63904 1.69270 1.69270 Alpha virt. eigenvalues -- 1.69270 1.82224 1.82224 1.82225 1.83658 Alpha virt. eigenvalues -- 1.86848 1.86848 1.86849 1.90596 1.91314 Alpha virt. eigenvalues -- 1.91314 1.91315 1.92354 1.92355 2.10500 Alpha virt. eigenvalues -- 2.10500 2.10501 2.21819 2.21820 2.21820 Alpha virt. eigenvalues -- 2.40716 2.40717 2.44137 2.44137 2.44137 Alpha virt. eigenvalues -- 2.47224 2.47831 2.47833 2.47834 2.66402 Alpha virt. eigenvalues -- 2.66402 2.66403 2.71254 2.71255 2.75260 Alpha virt. eigenvalues -- 2.75261 2.75261 2.95977 3.03756 3.03756 Alpha virt. eigenvalues -- 3.03758 3.20519 3.20520 3.20520 3.23321 Alpha virt. eigenvalues -- 3.23322 3.23322 3.32439 3.32439 3.96305 Alpha virt. eigenvalues -- 4.31121 4.33171 4.33171 4.33172 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928658 0.390117 0.390117 0.390118 -0.045904 -0.002989 2 H 0.390117 0.499901 -0.023035 -0.023034 0.003861 0.000010 3 H 0.390117 -0.023035 0.499903 -0.023034 -0.002989 0.003156 4 H 0.390118 -0.023034 -0.023034 0.499900 -0.002988 -0.000389 5 C -0.045904 0.003861 -0.002989 -0.002988 4.928669 0.390115 6 H -0.002989 0.000010 0.003156 -0.000389 0.390115 0.499902 7 H 0.003860 -0.000192 0.000011 0.000010 0.390116 -0.023035 8 H -0.002987 0.000010 -0.000389 0.003154 0.390115 -0.023036 9 C -0.045907 -0.002988 0.003861 -0.002990 -0.045905 0.003860 10 H 0.003860 0.000010 -0.000192 0.000011 -0.002988 0.000010 11 H -0.002987 0.003154 0.000010 -0.000389 0.003860 -0.000192 12 H -0.002989 -0.000389 0.000010 0.003157 -0.002988 0.000010 13 C -0.045905 -0.002989 -0.002987 0.003861 -0.045905 -0.002989 14 H -0.002986 -0.000389 0.003154 0.000010 -0.002988 0.003155 15 H -0.002990 0.003157 -0.000389 0.000010 0.003860 0.000010 16 H 0.003860 0.000011 0.000010 -0.000192 -0.002988 -0.000388 17 N 0.240646 -0.028840 -0.028840 -0.028839 0.240648 -0.028837 7 8 9 10 11 12 1 C 0.003860 -0.002987 -0.045907 0.003860 -0.002987 -0.002989 2 H -0.000192 0.000010 -0.002988 0.000010 0.003154 -0.000389 3 H 0.000011 -0.000389 0.003861 -0.000192 0.000010 0.000010 4 H 0.000010 0.003154 -0.002990 0.000011 -0.000389 0.003157 5 C 0.390116 0.390115 -0.045905 -0.002988 0.003860 -0.002988 6 H -0.023035 -0.023036 0.003860 0.000010 -0.000192 0.000010 7 H 0.499900 -0.023035 -0.002988 0.003155 0.000010 -0.000389 8 H -0.023035 0.499898 -0.002988 -0.000389 0.000010 0.003155 9 C -0.002988 -0.002988 4.928684 0.390115 0.390116 0.390114 10 H 0.003155 -0.000389 0.390115 0.499897 -0.023035 -0.023035 11 H 0.000010 0.000010 0.390116 -0.023035 0.499898 -0.023035 12 H -0.000389 0.003155 0.390114 -0.023035 -0.023035 0.499904 13 C -0.002987 0.003860 -0.045909 -0.002989 -0.002988 0.003861 14 H -0.000389 0.000010 0.003860 0.000010 0.000010 -0.000192 15 H 0.000010 -0.000192 -0.002988 -0.000388 0.003155 0.000010 16 H 0.003154 0.000010 -0.002988 0.003155 -0.000389 0.000010 17 N -0.028836 -0.028836 0.240648 -0.028836 -0.028836 -0.028839 13 14 15 16 17 1 C -0.045905 -0.002986 -0.002990 0.003860 0.240646 2 H -0.002989 -0.000389 0.003157 0.000011 -0.028840 3 H -0.002987 0.003154 -0.000389 0.000010 -0.028840 4 H 0.003861 0.000010 0.000010 -0.000192 -0.028839 5 C -0.045905 -0.002988 0.003860 -0.002988 0.240648 6 H -0.002989 0.003155 0.000010 -0.000388 -0.028837 7 H -0.002987 -0.000389 0.000010 0.003154 -0.028836 8 H 0.003860 0.000010 -0.000192 0.000010 -0.028836 9 C -0.045909 0.003860 -0.002988 -0.002988 0.240648 10 H -0.002989 0.000010 -0.000388 0.003155 -0.028836 11 H -0.002988 0.000010 0.003155 -0.000389 -0.028836 12 H 0.003861 -0.000192 0.000010 0.000010 -0.028839 13 C 4.928680 0.390115 0.390114 0.390116 0.240650 14 H 0.390115 0.499896 -0.023036 -0.023035 -0.028836 15 H 0.390114 -0.023036 0.499905 -0.023037 -0.028836 16 H 0.390116 -0.023035 -0.023037 0.499895 -0.028835 17 N 0.240650 -0.028836 -0.028836 -0.028835 6.780551 Mulliken charges: 1 1 C -0.195592 2 H 0.181624 3 H 0.181623 4 H 0.181624 5 C -0.195600 6 H 0.181625 7 H 0.181625 8 H 0.181628 9 C -0.195608 10 H 0.181627 11 H 0.181627 12 H 0.181624 13 C -0.195609 14 H 0.181628 15 H 0.181623 16 H 0.181629 17 N -0.397098 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349279 5 C 0.349277 9 C 0.349270 13 C 0.349272 17 N -0.397098 APT charges: 1 1 C 0.190879 2 H 0.049954 3 H 0.049953 4 H 0.049959 5 C 0.190877 6 H 0.049948 7 H 0.049957 8 H 0.049952 9 C 0.190886 10 H 0.049953 11 H 0.049959 12 H 0.049944 13 C 0.190886 14 H 0.049960 15 H 0.049946 16 H 0.049954 17 N -0.362965 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.340744 5 C 0.340732 9 C 0.340742 13 C 0.340747 17 N -0.362965 Electronic spatial extent (au): = 447.1679 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.8371 YY= -25.8374 ZZ= -25.8375 XY= 0.0000 XZ= 0.0000 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0002 YY= -0.0001 ZZ= -0.0002 XY= 0.0000 XZ= 0.0000 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0479 YYY= -0.0017 ZZZ= -0.0563 XYY= 0.0071 XXY= 0.8253 XXZ= -0.0017 XZZ= 0.0403 YZZ= -0.8228 YYZ= 0.0586 XYZ= 0.5369 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -174.3866 YYYY= -181.0789 ZZZZ= -174.3867 XXXY= -0.3373 XXXZ= 4.3698 YYYX= 0.3627 YYYZ= -0.4423 ZZZX= -4.3831 ZZZY= 0.2034 XXYY= -54.0081 XXZZ= -60.6982 YYZZ= -54.0048 XXYZ= 0.2381 YYXZ= 0.0136 ZZXY= -0.0258 N-N= 2.130769260155D+02 E-N=-9.116143114255D+02 KE= 2.120109123792D+02 Exact polarizability: 47.618 0.000 47.618 0.000 0.000 47.617 Approx polarizability: 63.545 0.000 63.544 0.000 0.000 63.544 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0003 0.0002 0.0003 6.3305 7.3219 7.8929 Low frequencies --- 184.0331 289.0289 289.5063 Diagonal vibrational polarizability: 1.4010621 1.4010220 1.4009670 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 184.0329 289.0283 289.5062 Red. masses -- 1.0078 1.0331 1.0331 Frc consts -- 0.0201 0.0508 0.0510 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 0.00 -0.01 0.01 0.01 0.00 2 1 0.10 -0.21 0.17 -0.05 0.04 -0.02 -0.15 0.34 -0.29 3 1 -0.28 0.00 -0.08 0.00 0.01 0.00 0.45 0.02 0.13 4 1 0.18 0.21 -0.09 -0.05 -0.03 -0.02 -0.27 -0.33 0.14 5 6 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.01 0.02 -0.01 6 1 0.18 -0.20 -0.10 0.22 -0.24 -0.13 0.14 -0.16 -0.11 7 1 -0.10 0.21 -0.18 -0.08 0.22 -0.21 -0.11 0.21 -0.17 8 1 -0.08 -0.01 0.28 -0.08 -0.03 0.29 -0.08 0.03 0.25 9 6 0.00 0.00 0.00 0.01 0.00 0.00 0.03 -0.01 0.00 10 1 0.28 0.00 0.08 -0.41 -0.01 -0.12 0.24 -0.01 0.07 11 1 -0.18 0.20 0.10 0.30 -0.32 -0.15 -0.11 0.13 0.09 12 1 -0.09 -0.20 -0.18 0.16 0.31 0.28 -0.03 -0.15 -0.15 13 6 0.00 0.00 0.00 0.00 0.01 0.03 -0.02 -0.02 0.01 14 1 0.09 0.20 0.18 0.05 0.13 0.13 -0.04 -0.03 0.00 15 1 0.08 0.01 -0.28 0.04 0.03 -0.12 -0.01 -0.04 0.03 16 1 -0.18 -0.21 0.09 -0.08 -0.11 0.09 -0.01 -0.02 0.01 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 5 6 A A A Frequencies -- 289.6762 360.9863 361.0195 Red. masses -- 1.0331 2.3455 2.3457 Frc consts -- 0.0511 0.1801 0.1801 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.01 0.10 0.13 -0.06 0.14 -0.07 0.09 2 1 -0.08 0.11 -0.08 0.17 0.09 -0.20 0.21 -0.14 0.04 3 1 0.17 -0.04 0.05 0.10 0.26 0.05 0.21 -0.14 0.05 4 1 -0.12 -0.15 0.08 0.14 0.18 -0.09 0.14 0.01 0.26 5 6 0.00 0.01 -0.02 0.11 -0.12 -0.06 0.00 0.07 -0.16 6 1 -0.18 0.18 0.06 0.16 -0.17 -0.08 -0.14 -0.01 -0.26 7 1 0.11 -0.18 0.14 0.27 -0.08 -0.04 0.07 0.15 -0.20 8 1 0.09 0.02 -0.29 0.03 -0.26 -0.12 0.06 0.14 -0.20 9 6 0.01 0.02 0.02 -0.11 0.12 0.07 -0.13 -0.07 -0.09 10 1 0.00 0.04 0.00 -0.11 0.26 -0.03 -0.21 -0.14 -0.06 11 1 0.01 0.01 0.03 -0.15 0.16 0.10 -0.14 0.02 -0.26 12 1 0.01 0.04 0.04 -0.18 0.08 0.21 -0.20 -0.15 -0.05 13 6 0.00 0.00 -0.01 -0.11 -0.13 0.05 0.00 0.06 0.16 14 1 0.15 0.32 0.29 -0.27 -0.09 0.03 -0.07 0.14 0.20 15 1 0.14 0.00 -0.46 -0.02 -0.26 0.11 -0.07 0.13 0.21 16 1 -0.29 -0.34 0.14 -0.15 -0.17 0.07 0.14 -0.02 0.26 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 9 A A A Frequencies -- 455.7439 455.7973 455.9599 Red. masses -- 2.3657 2.3660 2.3668 Frc consts -- 0.2895 0.2896 0.2899 IR Inten -- 0.2476 0.2474 0.2476 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.06 0.09 0.04 0.13 0.09 -0.02 0.06 -0.12 2 1 -0.24 0.16 0.22 0.15 0.06 -0.08 -0.05 0.13 -0.20 3 1 -0.20 0.02 0.04 0.08 0.24 0.19 -0.11 0.26 0.01 4 1 -0.16 -0.05 -0.06 0.09 0.21 0.12 0.01 0.01 -0.35 5 6 0.15 0.11 -0.02 -0.02 -0.08 -0.12 -0.09 0.08 -0.06 6 1 0.06 0.03 -0.10 -0.09 -0.20 -0.23 -0.29 0.05 -0.14 7 1 0.24 0.17 -0.03 0.22 0.04 -0.13 -0.19 0.13 -0.12 8 1 0.16 0.10 -0.07 -0.04 -0.15 -0.22 0.08 0.31 -0.03 9 6 -0.08 -0.08 -0.06 0.05 -0.13 0.09 -0.10 -0.03 0.14 10 1 -0.19 -0.25 0.02 0.09 -0.24 0.18 -0.11 0.12 0.03 11 1 -0.07 0.02 -0.33 0.10 -0.21 0.12 -0.15 0.04 0.13 12 1 -0.16 -0.19 -0.06 0.16 -0.05 -0.08 -0.18 -0.08 0.29 13 6 0.01 -0.12 -0.07 -0.02 0.09 -0.12 0.18 -0.04 0.02 14 1 -0.03 -0.19 -0.13 0.23 -0.03 -0.13 0.30 -0.07 0.03 15 1 0.16 -0.31 -0.08 -0.04 0.16 -0.22 0.10 0.08 -0.03 16 1 -0.21 -0.06 -0.17 -0.09 0.21 -0.22 0.21 0.00 -0.01 17 7 0.08 0.07 0.10 -0.11 -0.01 0.10 0.05 -0.13 0.05 10 11 12 A A A Frequencies -- 735.6590 939.6516 939.6970 Red. masses -- 4.0033 2.6883 2.6898 Frc consts -- 1.2765 1.3985 1.3994 IR Inten -- 0.0000 21.8461 21.8503 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.14 -0.21 -0.07 0.02 0.02 0.00 0.07 0.00 2 1 0.05 -0.14 -0.20 0.16 -0.19 -0.22 -0.06 0.05 0.26 3 1 0.06 -0.13 -0.20 0.11 0.01 0.06 0.08 -0.28 -0.26 4 1 0.07 -0.14 -0.19 -0.01 0.23 0.31 -0.09 0.03 0.22 5 6 0.20 0.15 0.06 0.14 0.15 0.04 -0.09 -0.03 -0.07 6 1 0.19 0.15 0.05 0.25 0.14 0.06 0.24 0.13 0.14 7 1 0.19 0.15 0.07 0.15 0.07 0.09 -0.13 -0.19 0.02 8 1 0.19 0.14 0.06 -0.02 -0.09 0.01 -0.24 -0.20 0.01 9 6 -0.06 -0.16 0.20 -0.06 -0.02 -0.01 -0.05 -0.13 0.19 10 1 -0.06 -0.14 0.19 0.12 0.05 0.00 -0.06 -0.13 0.18 11 1 -0.06 -0.15 0.18 -0.01 -0.24 0.33 -0.04 -0.09 0.05 12 1 -0.05 -0.15 0.19 0.15 0.21 -0.19 -0.01 -0.11 0.09 13 6 -0.21 0.15 -0.06 0.12 -0.13 0.02 0.10 -0.02 -0.01 14 1 -0.19 0.14 -0.06 0.18 -0.06 0.10 -0.30 0.13 -0.02 15 1 -0.20 0.13 -0.06 -0.08 0.14 0.00 0.20 -0.21 0.14 16 1 -0.20 0.14 -0.05 0.28 -0.13 0.06 0.08 -0.18 0.09 17 7 0.00 0.00 0.00 -0.21 -0.02 -0.10 0.05 0.17 -0.15 13 14 15 A A A Frequencies -- 939.7774 1076.7732 1076.8741 Red. masses -- 2.6886 1.1939 1.1938 Frc consts -- 1.3990 0.8156 0.8157 IR Inten -- 21.8407 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.12 0.19 0.07 0.01 0.01 0.02 -0.05 0.04 2 1 -0.04 0.13 0.13 -0.17 0.23 0.28 -0.04 0.10 -0.14 3 1 -0.08 0.11 0.18 -0.15 -0.06 -0.11 -0.14 0.25 0.24 4 1 -0.04 0.05 0.02 -0.03 -0.24 -0.24 0.10 -0.09 -0.31 5 6 0.08 0.00 -0.02 -0.03 0.01 0.07 -0.02 0.04 -0.04 6 1 0.04 0.16 0.09 -0.16 -0.23 -0.16 0.27 0.13 0.10 7 1 -0.32 -0.15 -0.04 0.32 0.24 0.02 0.01 -0.12 0.08 8 1 0.19 0.22 0.15 -0.02 -0.07 -0.18 -0.20 -0.19 0.02 9 6 0.01 -0.07 0.00 -0.05 -0.01 -0.02 0.01 0.05 0.04 10 1 0.05 0.28 -0.25 0.13 0.06 -0.02 -0.13 -0.27 0.23 11 1 -0.09 -0.01 0.17 -0.01 -0.18 0.24 0.09 0.10 -0.30 12 1 -0.07 -0.09 0.28 0.11 0.18 -0.11 -0.03 -0.08 -0.15 13 6 -0.11 0.05 -0.07 0.01 -0.01 -0.06 -0.01 -0.04 -0.05 14 1 -0.17 0.19 0.01 -0.16 0.18 0.04 0.00 0.13 0.08 15 1 -0.23 0.17 0.02 -0.11 0.07 0.10 -0.21 0.18 0.03 16 1 0.21 -0.11 0.12 0.24 -0.18 0.13 0.29 -0.13 0.10 17 7 0.09 -0.16 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 1076.9532 1183.6679 1183.7159 Red. masses -- 1.1939 1.3052 1.3053 Frc consts -- 0.8158 1.0774 1.0776 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 0.02 0.06 -0.04 0.04 -0.05 -0.06 0.02 2 1 0.06 -0.06 -0.21 -0.11 0.18 0.04 0.09 -0.12 -0.31 3 1 -0.02 0.17 0.19 -0.17 0.13 0.11 0.01 0.20 0.25 4 1 0.07 0.06 -0.07 0.06 -0.18 -0.32 0.09 0.13 -0.03 5 6 0.04 -0.05 0.00 -0.01 0.04 -0.07 -0.05 0.05 0.03 6 1 -0.20 0.02 -0.01 0.29 0.19 0.12 0.08 -0.12 -0.06 7 1 -0.22 -0.03 -0.10 -0.09 -0.19 0.06 0.30 0.13 0.10 8 1 0.24 0.25 0.09 -0.18 -0.14 0.08 -0.19 -0.21 -0.15 9 6 -0.06 0.03 0.01 -0.06 -0.04 -0.05 0.06 -0.05 -0.03 10 1 0.07 -0.18 0.21 0.17 0.14 -0.11 -0.02 0.21 -0.24 11 1 0.08 -0.18 0.07 -0.06 -0.20 0.31 -0.10 0.12 0.04 12 1 0.14 0.19 -0.32 0.10 0.19 -0.04 -0.08 -0.13 0.30 13 6 0.05 0.05 -0.03 0.00 0.04 0.07 0.05 0.06 -0.03 14 1 -0.37 0.14 -0.09 0.09 -0.18 -0.07 -0.30 0.12 -0.09 15 1 0.22 -0.25 0.16 0.19 -0.13 -0.09 0.20 -0.20 0.15 16 1 -0.08 -0.15 0.07 -0.30 0.18 -0.12 -0.08 -0.13 0.06 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 1305.4603 1305.5800 1305.6104 Red. masses -- 2.0654 2.0663 2.0668 Frc consts -- 2.0738 2.0752 2.0757 IR Inten -- 1.0845 1.0864 1.0885 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.07 0.04 -0.04 -0.02 0.07 0.08 0.06 0.02 2 1 -0.13 0.23 -0.09 0.03 0.01 -0.22 -0.08 0.17 0.26 3 1 -0.24 0.17 0.15 -0.01 0.09 0.16 -0.17 -0.13 -0.20 4 1 0.12 -0.11 -0.28 0.10 0.08 -0.15 -0.11 -0.26 -0.08 5 6 0.06 -0.08 0.02 -0.04 0.00 0.10 0.04 0.05 0.03 6 1 -0.32 0.05 0.02 -0.13 -0.28 -0.15 -0.02 -0.04 -0.06 7 1 -0.22 0.10 -0.19 0.23 0.28 -0.01 -0.01 0.01 0.03 8 1 0.28 0.24 0.07 0.06 0.00 -0.28 -0.02 -0.07 -0.04 9 6 0.07 -0.07 0.01 -0.04 0.02 0.07 0.07 0.06 0.04 10 1 -0.13 0.17 -0.22 -0.01 -0.10 0.16 -0.26 -0.16 0.10 11 1 -0.14 0.22 -0.01 0.10 -0.07 -0.15 0.09 0.18 -0.28 12 1 -0.05 -0.13 0.26 0.03 0.00 -0.22 -0.13 -0.26 -0.04 13 6 0.03 -0.06 0.02 -0.04 -0.01 0.10 0.07 0.07 0.03 14 1 0.04 0.01 0.07 0.24 -0.27 -0.02 -0.22 -0.10 -0.18 15 1 -0.08 0.11 -0.05 0.06 0.02 -0.28 0.28 -0.21 0.05 16 1 0.04 0.05 -0.06 -0.14 0.28 -0.13 -0.31 -0.05 0.00 17 7 -0.13 0.17 -0.05 0.09 0.01 -0.20 -0.16 -0.14 -0.07 22 23 24 A A A Frequencies -- 1454.8071 1454.8210 1454.8964 Red. masses -- 1.1446 1.1446 1.1446 Frc consts -- 1.4273 1.4273 1.4274 IR Inten -- 5.3914 5.4097 5.3838 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 -0.07 0.01 -0.01 -0.02 0.00 0.01 0.02 2 1 -0.26 0.17 0.34 -0.08 0.06 0.12 0.04 -0.02 -0.09 3 1 -0.08 0.38 0.26 -0.04 0.11 0.07 0.00 -0.07 -0.05 4 1 0.03 0.18 0.43 -0.01 0.03 0.13 0.01 -0.03 -0.11 5 6 -0.01 0.00 0.00 -0.07 -0.05 -0.02 0.00 0.00 0.00 6 1 0.02 -0.01 0.00 0.36 0.20 0.28 -0.02 0.01 0.00 7 1 0.03 0.02 0.00 0.45 0.20 -0.02 -0.01 0.02 -0.02 8 1 0.02 0.02 -0.02 0.25 0.42 0.09 0.01 0.01 0.00 9 6 0.01 0.04 -0.04 0.00 -0.02 0.03 0.02 0.04 -0.05 10 1 -0.04 -0.26 0.16 0.00 0.15 -0.09 -0.06 -0.29 0.17 11 1 0.03 -0.14 0.27 -0.01 0.08 -0.18 0.01 -0.13 0.32 12 1 -0.17 -0.14 0.20 0.09 0.06 -0.14 -0.19 -0.15 0.27 13 6 0.02 -0.01 0.01 -0.02 0.02 -0.01 -0.07 0.04 -0.02 14 1 -0.12 0.03 0.00 0.15 -0.08 -0.03 0.42 -0.17 -0.02 15 1 -0.06 0.11 -0.04 0.11 -0.15 0.03 0.24 -0.36 0.05 16 1 -0.11 0.07 -0.08 0.11 -0.08 0.10 0.34 -0.16 0.23 17 7 0.01 -0.01 -0.03 -0.03 -0.02 -0.01 -0.02 0.03 -0.02 25 26 27 A A A Frequencies -- 1486.8326 1486.8785 1487.0477 Red. masses -- 1.0438 1.0438 1.0438 Frc consts -- 1.3595 1.3596 1.3599 IR Inten -- 0.0003 0.0004 0.0002 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.01 0.01 -0.02 0.02 0.02 -0.01 0.01 2 1 0.16 -0.15 -0.07 -0.13 0.25 -0.19 -0.01 0.14 -0.25 3 1 -0.27 0.13 0.01 -0.09 -0.15 -0.12 -0.32 -0.05 -0.12 4 1 -0.23 -0.26 0.16 0.14 0.20 0.06 -0.03 0.00 0.20 5 6 -0.02 0.02 0.01 -0.01 0.02 -0.02 -0.01 0.00 0.02 6 1 0.27 -0.26 -0.12 -0.04 -0.17 -0.16 0.18 -0.04 0.04 7 1 -0.12 -0.19 0.11 0.16 -0.26 0.23 -0.18 0.07 -0.09 8 1 0.15 0.16 -0.20 0.01 0.13 0.25 0.08 0.00 -0.28 9 6 0.01 -0.02 -0.01 0.01 0.02 0.02 -0.03 0.01 0.00 10 1 -0.13 -0.14 0.04 -0.19 0.15 -0.14 0.35 0.05 0.08 11 1 -0.20 0.22 0.09 0.12 -0.18 0.12 0.16 -0.13 -0.22 12 1 0.14 0.19 0.03 -0.11 -0.26 -0.26 -0.08 -0.01 0.20 13 6 -0.02 -0.02 0.00 -0.01 -0.02 -0.01 0.01 0.00 -0.03 14 1 -0.05 0.20 0.16 0.09 0.24 0.21 0.24 0.06 0.10 15 1 0.11 -0.14 -0.07 0.04 -0.14 0.15 -0.12 0.00 0.39 16 1 0.17 0.25 -0.13 0.02 0.19 -0.14 -0.27 -0.10 -0.03 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1501.8002 1501.8478 1511.9027 Red. masses -- 1.0343 1.0344 1.1772 Frc consts -- 1.3745 1.3746 1.5854 IR Inten -- 0.0000 0.0003 0.0011 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.01 -0.02 0.01 -0.01 0.02 -0.03 -0.05 2 1 0.17 -0.22 0.02 0.02 -0.15 0.26 -0.16 0.10 0.22 3 1 -0.15 0.15 0.07 0.31 0.06 0.13 -0.05 0.24 0.15 4 1 -0.21 -0.27 0.08 0.03 -0.03 -0.21 0.02 0.10 0.27 5 6 0.02 -0.02 0.00 0.00 -0.01 0.02 0.05 0.04 0.02 6 1 -0.19 0.25 0.14 0.19 0.03 0.09 -0.21 -0.11 -0.16 7 1 0.06 0.23 -0.15 -0.21 0.14 -0.16 -0.26 -0.11 0.02 8 1 -0.13 -0.16 0.08 0.06 -0.05 -0.33 -0.14 -0.24 -0.05 9 6 -0.01 0.02 0.01 0.02 0.01 0.01 -0.01 -0.04 0.05 10 1 0.14 0.16 -0.06 -0.31 0.06 -0.13 0.04 0.25 -0.14 11 1 0.22 -0.25 -0.09 -0.02 -0.04 0.20 -0.02 0.11 -0.26 12 1 -0.16 -0.22 -0.03 -0.02 -0.14 -0.27 0.16 0.11 -0.21 13 6 -0.01 -0.02 0.00 0.00 -0.01 -0.02 -0.05 0.03 -0.01 14 1 -0.07 0.22 0.16 0.21 0.14 0.16 0.27 -0.10 -0.02 15 1 0.13 -0.15 -0.09 -0.06 -0.07 0.33 0.15 -0.24 0.04 16 1 0.18 0.27 -0.13 -0.19 0.03 -0.09 0.21 -0.10 0.16 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1531.7981 1531.9376 1531.9439 Red. masses -- 1.0581 1.0580 1.0580 Frc consts -- 1.4627 1.4630 1.4630 IR Inten -- 53.4023 53.3963 53.3940 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.01 0.02 -0.01 -0.02 0.00 0.00 2 1 0.10 -0.19 0.12 0.18 -0.24 0.04 -0.05 -0.07 0.30 3 1 0.06 0.12 0.10 -0.12 0.19 0.11 0.38 0.01 0.12 4 1 -0.10 -0.17 -0.07 -0.21 -0.27 0.05 0.10 0.05 -0.28 5 6 -0.02 0.01 0.00 0.00 0.00 -0.02 0.00 0.01 -0.01 6 1 0.21 -0.28 -0.16 -0.26 -0.02 -0.09 -0.01 -0.12 -0.10 7 1 -0.10 -0.26 0.16 0.26 -0.11 0.15 0.08 -0.15 0.13 8 1 0.16 0.20 -0.09 -0.08 0.03 0.37 0.04 0.11 0.12 9 6 -0.01 0.02 0.01 0.00 -0.01 0.00 -0.02 -0.01 -0.01 10 1 0.12 0.22 -0.11 -0.09 -0.06 0.02 0.37 -0.05 0.15 11 1 0.25 -0.30 -0.06 -0.08 0.07 0.06 0.06 0.03 -0.28 12 1 -0.19 -0.28 -0.06 0.05 0.06 -0.02 -0.01 0.12 0.33 13 6 0.01 0.01 0.01 0.01 0.01 -0.02 0.00 -0.02 -0.01 14 1 -0.08 -0.22 -0.19 0.27 -0.07 0.01 0.07 0.21 0.19 15 1 -0.05 0.14 -0.15 -0.17 0.08 0.35 0.07 -0.16 0.13 16 1 0.03 -0.19 0.14 -0.32 -0.18 0.02 0.00 0.19 -0.14 17 7 -0.02 0.05 0.01 0.02 0.02 -0.04 -0.04 -0.01 -0.03 34 35 36 A A A Frequencies -- 3087.0232 3087.0789 3087.1375 Red. masses -- 1.0303 1.0303 1.0303 Frc consts -- 5.7848 5.7850 5.7852 IR Inten -- 1.0654 1.0659 1.0660 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.02 -0.02 -0.01 0.02 0.02 2 1 0.03 0.02 0.01 0.26 0.19 0.08 -0.29 -0.21 -0.08 3 1 -0.01 -0.03 0.04 -0.07 -0.21 0.25 0.08 0.23 -0.28 4 1 -0.03 0.02 -0.01 -0.27 0.19 -0.08 0.29 -0.20 0.09 5 6 -0.02 -0.02 -0.01 -0.02 -0.01 0.00 -0.01 -0.01 0.00 6 1 0.08 0.22 -0.30 0.06 0.18 -0.24 0.02 0.06 -0.08 7 1 -0.10 0.21 0.31 -0.08 0.16 0.24 -0.03 0.06 0.08 8 1 0.30 -0.23 0.08 0.24 -0.18 0.06 0.07 -0.05 0.02 9 6 -0.01 -0.02 0.03 0.01 0.01 -0.02 0.00 0.00 0.00 10 1 0.10 -0.25 -0.33 -0.06 0.15 0.20 0.00 -0.01 -0.02 11 1 0.32 0.24 0.11 -0.21 -0.16 -0.07 0.02 0.01 0.01 12 1 -0.34 0.23 -0.08 0.21 -0.15 0.05 -0.03 0.02 -0.01 13 6 0.01 0.00 0.00 -0.01 0.01 0.00 -0.03 0.02 -0.01 14 1 0.02 0.04 -0.05 -0.06 -0.13 0.18 -0.11 -0.26 0.34 15 1 -0.06 -0.05 -0.02 0.17 0.14 0.05 0.33 0.27 0.11 16 1 -0.02 0.04 0.06 0.05 -0.13 -0.19 0.10 -0.23 -0.35 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 3095.5990 3188.2758 3188.3263 Red. masses -- 1.0325 1.1088 1.1088 Frc consts -- 5.8295 6.6407 6.6409 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.02 0.03 0.03 -0.01 0.04 0.01 0.00 2 1 0.23 0.17 0.07 -0.24 -0.18 -0.07 -0.29 -0.21 -0.08 3 1 -0.06 -0.18 0.22 -0.06 -0.19 0.23 -0.02 -0.08 0.10 4 1 -0.23 0.16 -0.07 0.00 0.01 0.00 -0.18 0.13 -0.06 5 6 0.02 0.01 0.01 0.00 -0.02 0.06 -0.04 0.04 0.01 6 1 -0.06 -0.17 0.22 0.10 0.29 -0.38 -0.02 -0.05 0.07 7 1 0.08 -0.16 -0.23 0.09 -0.18 -0.25 0.10 -0.21 -0.31 8 1 -0.22 0.17 -0.06 -0.13 0.10 -0.03 0.37 -0.28 0.11 9 6 -0.01 -0.01 0.02 -0.04 -0.03 -0.03 0.03 -0.01 0.00 10 1 0.07 -0.16 -0.23 -0.08 0.18 0.25 -0.04 0.09 0.13 11 1 0.22 0.17 0.08 0.38 0.28 0.13 -0.06 -0.05 -0.02 12 1 -0.23 0.16 -0.06 0.14 -0.10 0.03 -0.20 0.14 -0.05 13 6 -0.02 0.01 -0.01 0.01 0.02 -0.01 -0.03 -0.04 -0.01 14 1 -0.07 -0.17 0.22 -0.04 -0.10 0.14 0.05 0.13 -0.18 15 1 0.22 0.17 0.07 -0.13 -0.11 -0.05 0.34 0.27 0.11 16 1 0.07 -0.16 -0.23 0.00 0.00 0.00 -0.06 0.12 0.19 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3188.3505 3189.2062 3189.2321 Red. masses -- 1.1088 1.1101 1.1101 Frc consts -- 6.6410 6.6526 6.6527 IR Inten -- 0.0000 0.0001 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.03 -0.03 0.03 -0.03 -0.04 -0.03 0.01 2 1 0.07 0.06 0.02 0.11 0.09 0.03 0.31 0.22 0.09 3 1 -0.08 -0.21 0.26 -0.06 -0.16 0.19 0.07 0.21 -0.26 4 1 0.35 -0.24 0.10 0.32 -0.22 0.10 0.04 -0.04 0.02 5 6 0.00 0.00 -0.01 0.01 -0.03 0.04 -0.03 0.03 0.02 6 1 -0.01 -0.03 0.04 0.08 0.24 -0.32 0.01 0.04 -0.04 7 1 -0.02 0.04 0.06 0.04 -0.09 -0.12 0.10 -0.20 -0.29 8 1 -0.02 0.02 -0.01 -0.20 0.15 -0.05 0.24 -0.18 0.07 9 6 0.04 -0.03 -0.02 0.03 0.02 0.03 0.03 -0.03 -0.01 10 1 -0.08 0.21 0.29 0.07 -0.14 -0.19 -0.07 0.17 0.23 11 1 -0.03 -0.03 -0.01 -0.31 -0.23 -0.11 -0.04 -0.04 -0.02 12 1 -0.33 0.23 -0.09 -0.12 0.09 -0.03 -0.29 0.20 -0.07 13 6 -0.01 0.00 0.06 -0.01 -0.02 -0.04 0.03 0.03 -0.02 14 1 0.10 0.24 -0.30 -0.04 -0.09 0.10 -0.10 -0.23 0.31 15 1 -0.04 -0.03 0.00 0.20 0.16 0.06 -0.24 -0.20 -0.08 16 1 0.10 -0.25 -0.36 -0.09 0.21 0.32 -0.01 0.04 0.05 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 3194.2479 3194.2489 3194.2763 Red. masses -- 1.1088 1.1088 1.1088 Frc consts -- 6.6655 6.6655 6.6656 IR Inten -- 0.7926 0.7925 0.7915 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 -0.02 0.03 0.04 -0.02 -0.02 0.02 -0.02 2 1 0.22 0.17 0.06 -0.32 -0.23 -0.10 0.02 0.02 0.00 3 1 -0.04 -0.08 0.10 -0.09 -0.26 0.32 -0.05 -0.15 0.18 4 1 0.33 -0.23 0.10 0.01 0.00 0.00 0.23 -0.16 0.07 5 6 0.00 0.02 -0.04 0.01 0.01 -0.04 -0.04 0.04 0.01 6 1 -0.07 -0.20 0.27 -0.07 -0.21 0.27 -0.02 -0.03 0.06 7 1 -0.04 0.09 0.12 -0.07 0.15 0.21 0.10 -0.21 -0.31 8 1 0.16 -0.12 0.04 0.05 -0.04 0.01 0.35 -0.26 0.10 9 6 -0.04 -0.02 -0.03 0.03 0.00 0.01 -0.03 0.04 0.02 10 1 -0.06 0.12 0.16 0.00 0.01 0.01 0.11 -0.26 -0.35 11 1 0.34 0.26 0.12 -0.16 -0.12 -0.05 -0.06 -0.04 -0.02 12 1 0.20 -0.14 0.05 -0.16 0.11 -0.04 0.31 -0.21 0.08 13 6 -0.01 -0.03 -0.04 0.03 0.03 -0.03 0.01 0.02 0.03 14 1 -0.03 -0.08 0.09 -0.12 -0.28 0.37 0.01 0.02 -0.02 15 1 0.21 0.17 0.06 -0.26 -0.21 -0.09 -0.18 -0.14 -0.05 16 1 -0.09 0.21 0.31 -0.03 0.08 0.11 0.07 -0.16 -0.23 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 7 and mass 14.00307 Molecular mass: 74.09697 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 390.90441 390.90757 390.91072 X 0.99947 -0.00591 0.03202 Y 0.00993 0.99184 -0.12709 Z -0.03101 0.12734 0.99137 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22157 0.22157 0.22157 Rotational constants (GHZ): 4.61684 4.61680 4.61676 Zero-point vibrational energy 430839.2 (Joules/Mol) 102.97304 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 264.78 415.85 416.53 416.78 519.38 (Kelvin) 519.43 655.71 655.79 656.02 1058.45 1351.95 1352.01 1352.13 1549.23 1549.38 1549.49 1703.03 1703.10 1878.26 1878.44 1878.48 2093.14 2093.16 2093.27 2139.22 2139.28 2139.53 2160.75 2160.82 2175.29 2203.91 2204.11 2204.12 4441.53 4441.61 4441.70 4453.87 4587.21 4587.28 4587.32 4588.55 4588.59 4595.80 4595.81 4595.85 Zero-point correction= 0.164098 (Hartree/Particle) Thermal correction to Energy= 0.170742 Thermal correction to Enthalpy= 0.171687 Thermal correction to Gibbs Free Energy= 0.135172 Sum of electronic and zero-point Energies= -214.017175 Sum of electronic and thermal Energies= -214.010531 Sum of electronic and thermal Enthalpies= -214.009587 Sum of electronic and thermal Free Energies= -214.046102 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.142 24.849 76.852 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.824 Rotational 0.889 2.981 25.594 Vibrational 105.365 18.888 12.434 Vibration 1 0.631 1.862 2.287 Vibration 2 0.686 1.694 1.480 Vibration 3 0.686 1.693 1.477 Vibration 4 0.686 1.693 1.476 Vibration 5 0.735 1.553 1.118 Vibration 6 0.735 1.553 1.118 Vibration 7 0.814 1.348 0.779 Vibration 8 0.814 1.348 0.778 Vibration 9 0.814 1.348 0.778 Q Log10(Q) Ln(Q) Total Bot 0.669028D-62 -62.174555 -143.162204 Total V=0 0.201890D+14 13.305114 30.636157 Vib (Bot) 0.305022D-74 -74.515669 -171.578668 Vib (Bot) 1 0.108985D+01 0.037367 0.086041 Vib (Bot) 2 0.661992D+00 -0.179147 -0.412501 Vib (Bot) 3 0.660728D+00 -0.179977 -0.414413 Vib (Bot) 4 0.660279D+00 -0.180273 -0.415093 Vib (Bot) 5 0.507416D+00 -0.294636 -0.678424 Vib (Bot) 6 0.507358D+00 -0.294685 -0.678538 Vib (Bot) 7 0.374520D+00 -0.426524 -0.982109 Vib (Bot) 8 0.374460D+00 -0.426594 -0.982270 Vib (Bot) 9 0.374277D+00 -0.426807 -0.982760 Vib (V=0) 0.920451D+01 0.964001 2.219693 Vib (V=0) 1 0.169907D+01 0.230212 0.530083 Vib (V=0) 2 0.132960D+01 0.123721 0.284877 Vib (V=0) 3 0.132859D+01 0.123391 0.284118 Vib (V=0) 4 0.132823D+01 0.123274 0.283849 Vib (V=0) 5 0.121237D+01 0.083635 0.192577 Vib (V=0) 6 0.121233D+01 0.083620 0.192543 Vib (V=0) 7 0.112471D+01 0.051041 0.117527 Vib (V=0) 8 0.112468D+01 0.051028 0.117495 Vib (V=0) 9 0.112457D+01 0.050985 0.117397 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250701D+08 7.399156 17.037186 Rotational 0.874898D+05 4.941958 11.379278 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018767 -0.000025313 0.000056060 2 1 0.000013336 0.000013213 0.000006845 3 1 0.000008229 -0.000014940 -0.000011874 4 1 -0.000020823 0.000006602 -0.000005334 5 6 -0.000025165 -0.000033962 -0.000048702 6 1 0.000007850 -0.000018699 0.000004292 7 1 0.000011745 0.000012978 -0.000013771 8 1 -0.000016700 0.000001861 0.000001682 9 6 -0.000016051 0.000057295 -0.000010302 10 1 0.000005312 0.000007881 -0.000016828 11 1 0.000007635 0.000005604 0.000021455 12 1 -0.000017225 -0.000007572 0.000000522 13 6 0.000066397 0.000002398 -0.000006298 14 1 0.000003993 -0.000018603 -0.000001000 15 1 0.000003153 0.000009223 0.000016475 16 1 0.000003859 0.000011579 -0.000012205 17 7 -0.000016779 -0.000009545 0.000018982 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066397 RMS 0.000020760 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000077402 RMS 0.000017043 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00162 0.00386 0.00388 0.00388 0.04777 Eigenvalues --- 0.04778 0.04778 0.04869 0.04869 0.04870 Eigenvalues --- 0.04942 0.04943 0.05226 0.05226 0.05229 Eigenvalues --- 0.12618 0.12619 0.12619 0.13231 0.13233 Eigenvalues --- 0.14410 0.16756 0.16758 0.16760 0.18166 Eigenvalues --- 0.18170 0.18173 0.19916 0.19919 0.29107 Eigenvalues --- 0.29110 0.29113 0.32997 0.35038 0.35040 Eigenvalues --- 0.35040 0.35131 0.35132 0.35237 0.35237 Eigenvalues --- 0.35238 0.35622 0.35623 0.35625 0.35722 Angle between quadratic step and forces= 71.50 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00026216 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06015 -0.00002 0.00000 -0.00004 -0.00004 2.06011 R2 2.06016 -0.00002 0.00000 -0.00004 -0.00004 2.06011 R3 2.06016 -0.00002 0.00000 -0.00005 -0.00005 2.06011 R4 2.85260 -0.00005 0.00000 -0.00020 -0.00020 2.85240 R5 2.06016 -0.00002 0.00000 -0.00005 -0.00005 2.06011 R6 2.06016 -0.00002 0.00000 -0.00006 -0.00006 2.06011 R7 2.06016 -0.00002 0.00000 -0.00004 -0.00004 2.06011 R8 2.85266 -0.00007 0.00000 -0.00026 -0.00026 2.85240 R9 2.06016 -0.00002 0.00000 -0.00005 -0.00005 2.06012 R10 2.06017 -0.00002 0.00000 -0.00006 -0.00006 2.06010 R11 2.06016 -0.00002 0.00000 -0.00005 -0.00005 2.06012 R12 2.85265 -0.00007 0.00000 -0.00024 -0.00024 2.85241 R13 2.06016 -0.00002 0.00000 -0.00005 -0.00005 2.06011 R14 2.06016 -0.00002 0.00000 -0.00005 -0.00005 2.06011 R15 2.06016 -0.00002 0.00000 -0.00004 -0.00004 2.06012 R16 2.85267 -0.00008 0.00000 -0.00028 -0.00028 2.85238 A1 1.92074 -0.00001 0.00000 -0.00010 -0.00010 1.92064 A2 1.92076 -0.00001 0.00000 -0.00010 -0.00010 1.92067 A3 1.90041 0.00001 0.00000 0.00010 0.00010 1.90050 A4 1.92075 -0.00001 0.00000 -0.00008 -0.00008 1.92067 A5 1.90040 0.00001 0.00000 0.00011 0.00011 1.90051 A6 1.90041 0.00001 0.00000 0.00007 0.00007 1.90048 A7 1.92073 0.00000 0.00000 -0.00006 -0.00006 1.92067 A8 1.92072 0.00000 0.00000 -0.00006 -0.00006 1.92066 A9 1.90042 0.00000 0.00000 0.00006 0.00006 1.90048 A10 1.92072 0.00000 0.00000 -0.00006 -0.00006 1.92065 A11 1.90042 0.00001 0.00000 0.00009 0.00009 1.90051 A12 1.90045 0.00000 0.00000 0.00004 0.00004 1.90049 A13 1.92072 0.00000 0.00000 -0.00008 -0.00008 1.92064 A14 1.92073 0.00000 0.00000 -0.00006 -0.00006 1.92068 A15 1.90045 0.00000 0.00000 0.00001 0.00001 1.90046 A16 1.92071 -0.00001 0.00000 -0.00004 -0.00004 1.92068 A17 1.90044 0.00001 0.00000 0.00007 0.00007 1.90051 A18 1.90041 0.00001 0.00000 0.00010 0.00010 1.90051 A19 1.92070 0.00000 0.00000 -0.00005 -0.00005 1.92065 A20 1.92073 0.00000 0.00000 -0.00007 -0.00007 1.92066 A21 1.90045 0.00000 0.00000 0.00005 0.00005 1.90050 A22 1.92070 0.00000 0.00000 -0.00003 -0.00003 1.92066 A23 1.90043 0.00000 0.00000 0.00007 0.00007 1.90050 A24 1.90046 0.00000 0.00000 0.00004 0.00004 1.90050 A25 1.91065 0.00000 0.00000 -0.00003 -0.00003 1.91062 A26 1.91064 0.00000 0.00000 0.00000 0.00000 1.91064 A27 1.91066 0.00000 0.00000 -0.00001 -0.00001 1.91065 A28 1.91063 0.00000 0.00000 0.00000 0.00000 1.91062 A29 1.91063 0.00000 0.00000 0.00002 0.00002 1.91065 A30 1.91060 0.00000 0.00000 0.00002 0.00002 1.91062 D1 -3.14130 0.00000 0.00000 -0.00060 -0.00060 3.14128 D2 1.04748 0.00000 0.00000 -0.00058 -0.00058 1.04690 D3 -1.04689 0.00000 0.00000 -0.00060 -0.00060 -1.04749 D4 -1.04692 0.00000 0.00000 -0.00060 -0.00060 -1.04752 D5 -3.14132 0.00000 0.00000 -0.00058 -0.00058 3.14129 D6 1.04749 0.00000 0.00000 -0.00059 -0.00059 1.04690 D7 1.04747 0.00000 0.00000 -0.00059 -0.00059 1.04688 D8 -1.04693 0.00000 0.00000 -0.00057 -0.00057 -1.04750 D9 -3.14130 0.00000 0.00000 -0.00058 -0.00058 3.14130 D10 1.04715 0.00000 0.00000 0.00020 0.00020 1.04735 D11 3.14156 0.00000 0.00000 0.00018 0.00018 -3.14145 D12 -1.04728 0.00000 0.00000 0.00022 0.00022 -1.04706 D13 3.14154 0.00000 0.00000 0.00022 0.00022 -3.14142 D14 -1.04724 0.00000 0.00000 0.00020 0.00020 -1.04704 D15 1.04711 0.00000 0.00000 0.00023 0.00023 1.04735 D16 -1.04725 0.00000 0.00000 0.00022 0.00022 -1.04703 D17 1.04716 0.00000 0.00000 0.00020 0.00020 1.04735 D18 3.14151 0.00000 0.00000 0.00023 0.00023 -3.14144 D19 3.14151 0.00000 0.00000 -0.00008 -0.00008 3.14143 D20 1.04709 0.00000 0.00000 -0.00004 -0.00004 1.04705 D21 -1.04727 0.00000 0.00000 -0.00008 -0.00008 -1.04735 D22 -1.04727 0.00000 0.00000 -0.00013 -0.00013 -1.04740 D23 3.14150 0.00000 0.00000 -0.00009 -0.00009 3.14141 D24 1.04713 0.00000 0.00000 -0.00013 -0.00013 1.04701 D25 1.04710 0.00000 0.00000 -0.00007 -0.00007 1.04703 D26 -1.04731 0.00000 0.00000 -0.00004 -0.00004 -1.04735 D27 3.14151 0.00000 0.00000 -0.00007 -0.00007 3.14144 D28 -1.04737 0.00000 0.00000 0.00030 0.00030 -1.04707 D29 1.04706 0.00000 0.00000 0.00027 0.00027 1.04733 D30 3.14143 0.00000 0.00000 0.00029 0.00029 -3.14147 D31 1.04701 0.00000 0.00000 0.00030 0.00030 1.04731 D32 3.14144 0.00000 0.00000 0.00027 0.00027 -3.14148 D33 -1.04738 0.00000 0.00000 0.00029 0.00029 -1.04709 D34 3.14139 0.00000 0.00000 0.00033 0.00033 -3.14147 D35 -1.04737 0.00000 0.00000 0.00030 0.00030 -1.04707 D36 1.04700 0.00000 0.00000 0.00032 0.00032 1.04732 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000958 0.001800 YES RMS Displacement 0.000262 0.001200 YES Predicted change in Energy=-5.349511D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0902 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0902 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0902 -DE/DX = 0.0 ! ! R4 R(1,17) 1.5095 -DE/DX = -0.0001 ! ! R5 R(5,6) 1.0902 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0902 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0902 -DE/DX = 0.0 ! ! R8 R(5,17) 1.5096 -DE/DX = -0.0001 ! ! R9 R(9,10) 1.0902 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0902 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0902 -DE/DX = 0.0 ! ! R12 R(9,17) 1.5096 -DE/DX = -0.0001 ! ! R13 R(13,14) 1.0902 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0902 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0902 -DE/DX = 0.0 ! ! R16 R(13,17) 1.5096 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 110.0503 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.0516 -DE/DX = 0.0 ! ! A3 A(2,1,17) 108.8854 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.0508 -DE/DX = 0.0 ! ! A5 A(3,1,17) 108.8849 -DE/DX = 0.0 ! ! A6 A(4,1,17) 108.8853 -DE/DX = 0.0 ! ! A7 A(6,5,7) 110.0496 -DE/DX = 0.0 ! ! A8 A(6,5,8) 110.0493 -DE/DX = 0.0 ! ! A9 A(6,5,17) 108.8863 -DE/DX = 0.0 ! ! A10 A(7,5,8) 110.0491 -DE/DX = 0.0 ! ! A11 A(7,5,17) 108.8862 -DE/DX = 0.0 ! ! A12 A(8,5,17) 108.8877 -DE/DX = 0.0 ! ! A13 A(10,9,11) 110.0492 -DE/DX = 0.0 ! ! A14 A(10,9,12) 110.0498 -DE/DX = 0.0 ! ! A15 A(10,9,17) 108.8879 -DE/DX = 0.0 ! ! A16 A(11,9,12) 110.0487 -DE/DX = 0.0 ! ! A17 A(11,9,17) 108.8871 -DE/DX = 0.0 ! ! A18 A(12,9,17) 108.8855 -DE/DX = 0.0 ! ! A19 A(14,13,15) 110.0481 -DE/DX = 0.0 ! ! A20 A(14,13,16) 110.0497 -DE/DX = 0.0 ! ! A21 A(14,13,17) 108.8878 -DE/DX = 0.0 ! ! A22 A(15,13,16) 110.0478 -DE/DX = 0.0 ! ! A23 A(15,13,17) 108.8864 -DE/DX = 0.0 ! ! A24 A(16,13,17) 108.8884 -DE/DX = 0.0 ! ! A25 A(1,17,5) 109.4721 -DE/DX = 0.0 ! ! A26 A(1,17,9) 109.4714 -DE/DX = 0.0 ! ! A27 A(1,17,13) 109.4725 -DE/DX = 0.0 ! ! A28 A(5,17,9) 109.4709 -DE/DX = 0.0 ! ! A29 A(5,17,13) 109.4709 -DE/DX = 0.0 ! ! A30 A(9,17,13) 109.4695 -DE/DX = 0.0 ! ! D1 D(2,1,17,5) 180.0165 -DE/DX = 0.0 ! ! D2 D(2,1,17,9) 60.0163 -DE/DX = 0.0 ! ! D3 D(2,1,17,13) -59.9825 -DE/DX = 0.0 ! ! D4 D(3,1,17,5) -59.9842 -DE/DX = 0.0 ! ! D5 D(3,1,17,9) 180.0155 -DE/DX = 0.0 ! ! D6 D(3,1,17,13) 60.0167 -DE/DX = 0.0 ! ! D7 D(4,1,17,5) 60.0155 -DE/DX = 0.0 ! ! D8 D(4,1,17,9) -59.9847 -DE/DX = 0.0 ! ! D9 D(4,1,17,13) 180.0165 -DE/DX = 0.0 ! ! D10 D(6,5,17,1) 59.9973 -DE/DX = 0.0 ! ! D11 D(6,5,17,9) -180.0021 -DE/DX = 0.0 ! ! D12 D(6,5,17,13) -60.0046 -DE/DX = 0.0 ! ! D13 D(7,5,17,1) -180.0029 -DE/DX = 0.0 ! ! D14 D(7,5,17,9) -60.0023 -DE/DX = 0.0 ! ! D15 D(7,5,17,13) 59.9952 -DE/DX = 0.0 ! ! D16 D(8,5,17,1) -60.0029 -DE/DX = 0.0 ! ! D17 D(8,5,17,9) 59.9977 -DE/DX = 0.0 ! ! D18 D(8,5,17,13) -180.0048 -DE/DX = 0.0 ! ! D19 D(10,9,17,1) 179.9951 -DE/DX = 0.0 ! ! D20 D(10,9,17,5) 59.9941 -DE/DX = 0.0 ! ! D21 D(10,9,17,13) -60.0043 -DE/DX = 0.0 ! ! D22 D(11,9,17,1) -60.0042 -DE/DX = 0.0 ! ! D23 D(11,9,17,5) 179.9948 -DE/DX = 0.0 ! ! D24 D(11,9,17,13) 59.9964 -DE/DX = 0.0 ! ! D25 D(12,9,17,1) 59.9946 -DE/DX = 0.0 ! ! D26 D(12,9,17,5) -60.0064 -DE/DX = 0.0 ! ! D27 D(12,9,17,13) 179.9951 -DE/DX = 0.0 ! ! D28 D(14,13,17,1) -60.0096 -DE/DX = 0.0 ! ! D29 D(14,13,17,5) 59.992 -DE/DX = 0.0 ! ! D30 D(14,13,17,9) -180.0096 -DE/DX = 0.0 ! ! D31 D(15,13,17,1) 59.9894 -DE/DX = 0.0 ! ! D32 D(15,13,17,5) -180.0089 -DE/DX = 0.0 ! ! D33 D(15,13,17,9) -60.0106 -DE/DX = 0.0 ! ! D34 D(16,13,17,1) -180.0117 -DE/DX = 0.0 ! ! D35 D(16,13,17,5) -60.01 -DE/DX = 0.0 ! ! D36 D(16,13,17,9) 59.9884 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-026|Freq|RB3LYP|6-31G(d,p)|C4H12N1(1+)| DS5517|16-May-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq||[N(CH3)4]+ opti freq||1,1|C,-1.3892509719,1.08 8100554,-1.2324495647|H,-1.7581160935,0.5670579126,-2.1161674091|H,-1. 757641651,2.1141117027,-1.2225329588|H,-0.2991184508,1.0822683408,-1.2 229150227|C,-1.389296148,1.0878123142,1.2326419113|H,-1.7578672966,2.1 137647623,1.2231017498|H,-1.7579941013,0.5664181455,2.1162291254|H,-0. 2991639643,1.0822022667,1.223080815|C,-1.3893004321,-1.0468690426,-0.0 001719671|H,-1.7578629101,-1.5515851898,0.8931032421|H,-1.7579742817,- 1.5514143465,-0.8934989411|H,-0.2991672129,-1.0357441301,-0.0002502658 |C,-3.4020266038,0.376347489,-0.0000266951|H,-3.7549502627,1.407830445 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640,-0.00000240,0.00000630,-0.00000399,0.00001860,0.00000100,-0.000003 15,-0.00000922,-0.00001648,-0.00000386,-0.00001158,0.00001221,0.000016 78,0.00000954,-0.00001898|||@ TERRY FORSTER, PORTLY ATLANTA BRAVES RELIEVER, ANNOUNCING THAT HE WAS GOING TO A FAT FARM: "A WAIST IS A TERRIBLE THING TO MIND." Job cpu time: 0 days 0 hours 4 minutes 9.0 seconds. File lengths (MBytes): RWF= 34 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu May 16 15:34:17 2019.