Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9432. 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 09-May-2019 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\ld2416\3rd year comp labs\[N(CH3)4_opt+freq.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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 1.00642 0.06173 0. H 1.40192 -0.98295 0.00006 H 1.40144 0.58427 -0.90498 H 1.40146 0.58435 0.90492 C -1.0388 -0.65833 -1.24745 H -0.69321 -1.67096 -1.25422 H -2.10855 -0.64667 -1.22714 H -0.6933 -0.15765 -2.1277 C -1.0385 1.50219 0. H -2.10814 1.47905 0.01546 H -0.68038 2.01892 0.86582 H -0.70543 2.00945 -0.88128 C -1.03889 -0.65839 1.24737 H -0.69243 -1.67072 1.25467 H -0.69432 -0.15713 2.12766 H -2.10863 -0.64767 1.22646 N -0.49383 0.06173 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.117 estimate D2E/DX2 ! ! R2 R(1,3) 1.1172 estimate D2E/DX2 ! ! R3 R(1,4) 1.1172 estimate D2E/DX2 ! ! R4 R(1,17) 1.5003 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) 108.1971 estimate D2E/DX2 ! ! A2 A(2,1,4) 108.1957 estimate D2E/DX2 ! ! A3 A(2,1,17) 110.7359 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.1987 estimate D2E/DX2 ! ! A5 A(3,1,17) 110.7071 estimate D2E/DX2 ! ! A6 A(4,1,17) 110.7081 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) 110.7248 estimate D2E/DX2 ! ! A26 A(1,17,9) 110.7128 estimate D2E/DX2 ! ! A27 A(1,17,13) 110.7282 estimate D2E/DX2 ! ! A28 A(5,17,9) 108.191 estimate D2E/DX2 ! ! A29 A(5,17,13) 108.193 estimate D2E/DX2 ! ! A30 A(9,17,13) 108.1922 estimate D2E/DX2 ! ! D1 D(2,1,17,5) -60.0088 estimate D2E/DX2 ! ! D2 D(2,1,17,9) 179.9967 estimate D2E/DX2 ! ! D3 D(2,1,17,13) 59.9984 estimate D2E/DX2 ! ! D4 D(3,1,17,5) 59.997 estimate D2E/DX2 ! ! D5 D(3,1,17,9) -59.9975 estimate D2E/DX2 ! ! D6 D(3,1,17,13) -179.9958 estimate D2E/DX2 ! ! D7 D(4,1,17,5) 179.9866 estimate D2E/DX2 ! ! D8 D(4,1,17,9) 59.992 estimate D2E/DX2 ! ! D9 D(4,1,17,13) -60.0063 estimate D2E/DX2 ! ! D10 D(6,5,17,1) 59.9969 estimate D2E/DX2 ! ! D11 D(6,5,17,9) -178.5109 estimate D2E/DX2 ! ! D12 D(6,5,17,13) -61.5155 estimate D2E/DX2 ! ! D13 D(7,5,17,1) 179.9969 estimate D2E/DX2 ! ! D14 D(7,5,17,9) -58.5109 estimate D2E/DX2 ! ! D15 D(7,5,17,13) 58.4845 estimate D2E/DX2 ! ! D16 D(8,5,17,1) -60.0031 estimate D2E/DX2 ! ! D17 D(8,5,17,9) 61.4891 estimate D2E/DX2 ! ! D18 D(8,5,17,13) 178.4845 estimate D2E/DX2 ! ! D19 D(10,9,17,1) -179.1219 estimate D2E/DX2 ! ! D20 D(10,9,17,5) 59.3785 estimate D2E/DX2 ! ! D21 D(10,9,17,13) -57.6174 estimate D2E/DX2 ! ! D22 D(11,9,17,1) -59.1219 estimate D2E/DX2 ! ! D23 D(11,9,17,5) 179.3785 estimate D2E/DX2 ! ! D24 D(11,9,17,13) 62.3826 estimate D2E/DX2 ! ! D25 D(12,9,17,1) 60.8781 estimate D2E/DX2 ! ! D26 D(12,9,17,5) -60.6215 estimate D2E/DX2 ! ! D27 D(12,9,17,13) -177.6174 estimate D2E/DX2 ! ! D28 D(14,13,17,1) -59.9338 estimate D2E/DX2 ! ! D29 D(14,13,17,5) 61.5766 estimate D2E/DX2 ! ! D30 D(14,13,17,9) 178.5712 estimate D2E/DX2 ! ! D31 D(15,13,17,1) 60.0662 estimate D2E/DX2 ! ! D32 D(15,13,17,5) -178.4234 estimate D2E/DX2 ! ! D33 D(15,13,17,9) -61.4288 estimate D2E/DX2 ! ! D34 D(16,13,17,1) -179.9338 estimate D2E/DX2 ! ! D35 D(16,13,17,5) -58.4234 estimate D2E/DX2 ! ! D36 D(16,13,17,9) 58.5712 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 1.006423 0.061728 0.000000 2 1 0 1.401923 -0.982951 0.000060 3 1 0 1.401445 0.584270 -0.904978 4 1 0 1.401463 0.584352 0.904921 5 6 0 -1.038803 -0.658327 -1.247446 6 1 0 -0.693213 -1.670958 -1.254224 7 1 0 -2.108547 -0.646670 -1.227145 8 1 0 -0.693301 -0.157650 -2.127702 9 6 0 -1.038501 1.502190 0.000000 10 1 0 -2.108139 1.479046 0.015460 11 1 0 -0.680380 2.018917 0.865819 12 1 0 -0.705427 2.009447 -0.881279 13 6 0 -1.038887 -0.658392 1.247372 14 1 0 -0.692427 -1.670722 1.254673 15 1 0 -0.694316 -0.157131 2.127660 16 1 0 -2.108629 -0.647667 1.226461 17 7 0 -0.493827 0.061728 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.117038 0.000000 3 H 1.117174 1.809772 0.000000 4 H 1.117173 1.809755 1.809899 0.000000 5 C 2.501509 2.760216 2.759736 3.483078 0.000000 6 H 2.732039 2.536962 3.097679 3.759787 1.070000 7 H 3.422097 3.733967 3.733503 4.287340 1.070000 8 H 2.732088 3.098138 2.536426 3.759708 1.070000 9 C 2.501328 3.483044 2.759510 2.759480 2.494786 10 H 3.421918 4.287447 3.736979 3.729467 2.703105 11 H 2.724983 3.754562 3.086734 2.528552 3.429576 12 H 2.738738 3.764588 2.543737 3.108116 2.713344 13 C 2.501560 2.760195 3.483108 2.759890 2.494818 14 H 2.731608 2.536412 3.759439 3.097106 2.721309 15 H 2.732645 3.098851 3.760157 2.537159 3.429462 16 H 3.422133 3.733691 4.287344 3.733899 2.695341 17 N 1.500250 2.164537 2.164276 2.164288 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 3.429456 2.696013 2.720542 0.000000 10 H 3.679217 2.462263 3.045273 1.070000 0.000000 11 H 4.255575 3.677705 3.701186 1.070000 1.747303 12 H 3.699272 3.023794 2.500005 1.070000 1.747303 13 C 2.720801 2.695838 3.429475 2.494805 2.688782 14 H 2.508897 3.035375 3.705382 3.429482 3.668915 15 H 3.705241 3.673474 4.255363 2.720064 3.022807 16 H 3.033863 2.453606 3.673375 2.696529 2.447332 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 2.728021 3.429244 0.000000 14 H 3.710094 4.255127 1.070000 0.000000 15 H 2.515477 3.707816 1.070000 1.747303 0.000000 16 H 3.046413 3.670395 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 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 -1.527203 0.003972 -0.009130 2 1 0 -1.916026 0.260710 -1.024353 3 1 0 -1.926500 -1.000346 0.273685 4 1 0 -1.924623 0.754491 0.716715 5 6 0 0.521270 -1.034594 -1.000438 6 1 0 0.182144 -0.792456 -1.985965 7 1 0 1.590938 -1.020520 -0.977821 8 1 0 0.171657 -2.009718 -0.732478 9 6 0 0.508483 -0.353819 1.399632 10 1 0 1.578263 -0.335923 1.387322 11 1 0 0.147977 0.360135 2.110410 12 1 0 0.171255 -1.331577 1.673795 13 6 0 0.523967 1.384369 -0.389925 14 1 0 0.183984 1.640086 -1.371719 15 1 0 0.177125 2.116103 0.309479 16 1 0 1.593597 1.358713 -0.378297 17 7 0 -0.026984 0.000104 -0.000230 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5233354 4.4925165 4.4924440 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 211.1340592893 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= 6.33D-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) = -214.175207183 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0102 ********************************************************************** 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 -- -14.65044 -10.41884 -10.40971 -10.40971 -10.40969 Alpha occ. eigenvalues -- -1.18268 -0.92278 -0.92278 -0.92091 -0.81086 Alpha occ. eigenvalues -- -0.69579 -0.69543 -0.69543 -0.62122 -0.62120 Alpha occ. eigenvalues -- -0.58636 -0.58459 -0.58150 -0.58148 -0.57027 Alpha occ. eigenvalues -- -0.57025 Alpha virt. eigenvalues -- -0.13191 -0.07655 -0.07107 -0.07105 -0.05889 Alpha virt. eigenvalues -- -0.02979 -0.02777 -0.02774 -0.00988 -0.00983 Alpha virt. eigenvalues -- -0.00266 -0.00257 0.00061 0.03918 0.03936 Alpha virt. eigenvalues -- 0.04450 0.28512 0.28602 0.28615 0.29534 Alpha virt. eigenvalues -- 0.29548 0.36212 0.45560 0.45707 0.45710 Alpha virt. eigenvalues -- 0.54594 0.54595 0.55005 0.62916 0.62942 Alpha virt. eigenvalues -- 0.63689 0.67445 0.67476 0.67997 0.68171 Alpha virt. eigenvalues -- 0.72898 0.73821 0.73823 0.74701 0.74788 Alpha virt. eigenvalues -- 0.74789 0.77108 0.79568 0.79573 1.04288 Alpha virt. eigenvalues -- 1.04294 1.24177 1.25868 1.25920 1.28894 Alpha virt. eigenvalues -- 1.29603 1.29653 1.56562 1.58814 1.58820 Alpha virt. eigenvalues -- 1.61552 1.62471 1.62483 1.66258 1.66274 Alpha virt. eigenvalues -- 1.68148 1.83433 1.83447 1.83456 1.84679 Alpha virt. eigenvalues -- 1.86498 1.86542 1.89879 1.90288 1.93130 Alpha virt. eigenvalues -- 1.93168 1.94661 1.94673 1.94725 2.11242 Alpha virt. eigenvalues -- 2.11298 2.11764 2.20854 2.20917 2.22514 Alpha virt. eigenvalues -- 2.39186 2.39200 2.43773 2.43777 2.44352 Alpha virt. eigenvalues -- 2.48681 2.50810 2.50817 2.51226 2.65868 Alpha virt. eigenvalues -- 2.65915 2.70649 2.72308 2.72351 2.75697 Alpha virt. eigenvalues -- 2.75712 2.77329 2.93334 3.04204 3.08615 Alpha virt. eigenvalues -- 3.08621 3.19641 3.19657 3.24931 3.25930 Alpha virt. eigenvalues -- 3.25954 3.26736 3.34947 3.34959 3.93576 Alpha virt. eigenvalues -- 4.29374 4.32618 4.33093 4.33096 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.936384 0.385630 0.385626 0.385609 -0.042388 -0.001960 2 H 0.385630 0.503956 -0.023591 -0.023577 -0.002873 0.002750 3 H 0.385626 -0.023591 0.504042 -0.023579 -0.002890 -0.000311 4 H 0.385609 -0.023577 -0.023579 0.504041 0.003406 -0.000021 5 C -0.042388 -0.002873 -0.002890 0.003406 4.910941 0.392263 6 H -0.001960 0.002750 -0.000311 -0.000021 0.392263 0.495701 7 H 0.003409 0.000018 0.000019 -0.000158 0.392717 -0.024324 8 H -0.001949 -0.000312 0.002753 -0.000021 0.392259 -0.023951 9 C -0.042404 0.003406 -0.002825 -0.002952 -0.042992 0.003528 10 H 0.003408 -0.000158 0.000018 0.000019 -0.002707 0.000020 11 H -0.001966 -0.000017 -0.000323 0.002798 0.003528 -0.000172 12 H -0.001941 -0.000025 0.002709 -0.000301 -0.002553 0.000008 13 C -0.042380 -0.002896 0.003408 -0.002877 -0.042998 -0.002513 14 H -0.001944 0.002753 -0.000021 -0.000313 -0.002535 0.002733 15 H -0.001954 -0.000310 -0.000022 0.002749 0.003531 0.000002 16 H 0.003405 0.000019 -0.000158 0.000018 -0.002729 -0.000351 17 N 0.238583 -0.027426 -0.027477 -0.027432 0.241588 -0.027159 7 8 9 10 11 12 1 C 0.003409 -0.001949 -0.042404 0.003408 -0.001966 -0.001941 2 H 0.000018 -0.000312 0.003406 -0.000158 -0.000017 -0.000025 3 H 0.000019 0.002753 -0.002825 0.000018 -0.000323 0.002709 4 H -0.000158 -0.000021 -0.002952 0.000019 0.002798 -0.000301 5 C 0.392717 0.392259 -0.042992 -0.002707 0.003528 -0.002553 6 H -0.024324 -0.023951 0.003528 0.000020 -0.000172 0.000008 7 H 0.496843 -0.024315 -0.002661 0.002686 0.000026 -0.000364 8 H -0.024315 0.495709 -0.002593 -0.000337 0.000003 0.002781 9 C -0.002661 -0.002593 4.910969 0.392715 0.392252 0.392275 10 H 0.002686 -0.000337 0.392715 0.496843 -0.024301 -0.024327 11 H 0.000026 0.000003 0.392252 -0.024301 0.495665 -0.023958 12 H -0.000364 0.002781 0.392275 -0.024327 -0.023958 0.495740 13 C -0.002740 0.003527 -0.042996 -0.002743 -0.002508 0.003528 14 H -0.000348 0.000002 0.003530 0.000033 -0.000004 -0.000172 15 H 0.000026 -0.000172 -0.002469 -0.000363 0.002695 0.000003 16 H 0.002732 0.000027 -0.002799 0.002765 -0.000334 0.000026 17 N -0.026434 -0.027141 0.241594 -0.026422 -0.027155 -0.027165 13 14 15 16 17 1 C -0.042380 -0.001944 -0.001954 0.003405 0.238583 2 H -0.002896 0.002753 -0.000310 0.000019 -0.027426 3 H 0.003408 -0.000021 -0.000022 -0.000158 -0.027477 4 H -0.002877 -0.000313 0.002749 0.000018 -0.027432 5 C -0.042998 -0.002535 0.003531 -0.002729 0.241588 6 H -0.002513 0.002733 0.000002 -0.000351 -0.027159 7 H -0.002740 -0.000348 0.000026 0.002732 -0.026434 8 H 0.003527 0.000002 -0.000172 0.000027 -0.027141 9 C -0.042996 0.003530 -0.002469 -0.002799 0.241594 10 H -0.002743 0.000033 -0.000363 0.002765 -0.026422 11 H -0.002508 -0.000004 0.002695 -0.000334 -0.027155 12 H 0.003528 -0.000172 0.000003 0.000026 -0.027165 13 C 4.910925 0.392263 0.392269 0.392713 0.241593 14 H 0.392263 0.495704 -0.023969 -0.024306 -0.027162 15 H 0.392269 -0.023969 0.495711 -0.024317 -0.027178 16 H 0.392713 -0.024306 -0.024317 0.496847 -0.026398 17 N 0.241593 -0.027162 -0.027178 -0.026398 6.770235 Mulliken charges: 1 1 C -0.203170 2 H 0.182653 3 H 0.182621 4 H 0.182589 5 C -0.195568 6 H 0.183758 7 H 0.182868 8 H 0.183730 9 C -0.195579 10 H 0.182853 11 H 0.183770 12 H 0.183735 13 C -0.195577 14 H 0.183756 15 H 0.183769 16 H 0.182838 17 N -0.409045 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.344692 5 C 0.354788 9 C 0.354779 13 C 0.354786 17 N -0.409045 Electronic spatial extent (au): = 455.9819 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0612 Y= -0.0001 Z= 0.0003 Tot= 0.0612 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.4467 YY= -25.5515 ZZ= -25.5514 XY= -0.0001 XZ= 0.0005 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0698 YY= -0.0350 ZZ= -0.0349 XY= -0.0001 XZ= 0.0005 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.8147 YYY= 0.8899 ZZZ= 1.0401 XYY= 1.1898 XXY= 0.0400 XXZ= -0.0219 XZZ= 1.1594 YZZ= -0.9298 YYZ= -1.0174 XYZ= -0.0054 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -172.2344 YYYY= -171.9682 ZZZZ= -171.8858 XXXY= 0.0255 XXXZ= 0.0907 YYYX= 3.2769 YYYZ= 0.0045 ZZZX= 3.4889 ZZZY= -0.0574 XXYY= -61.0957 XXZZ= -61.1676 YYZZ= -57.3899 XXYZ= 0.0548 YYXZ= -3.5814 ZZXY= -3.3019 N-N= 2.111340592893D+02 E-N=-9.078019647154D+02 KE= 2.120067535791D+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 0.023578823 0.000100669 -0.000030972 2 1 -0.009600981 0.013542633 -0.000014339 3 1 -0.009578673 -0.006803742 0.011804975 4 1 -0.009587445 -0.006826007 -0.011806116 5 6 0.010054912 0.009194565 0.015973736 6 1 0.006338165 -0.013161042 0.002526696 7 1 -0.014012566 0.001866394 0.003211141 8 1 0.006354606 0.008752382 -0.010125924 9 6 0.010064392 -0.018413921 -0.000015260 10 1 -0.014009479 -0.003703582 0.000152061 11 1 0.006474779 0.004443318 0.012573867 12 1 0.006221330 0.004344342 -0.012729396 13 6 0.010118901 0.009207959 -0.015925771 14 1 0.006371029 -0.013146974 -0.002507750 15 1 0.006332374 0.008776757 0.010139467 16 1 -0.013997702 0.001835574 -0.003225283 17 7 -0.021122463 -0.000009325 -0.000001131 ------------------------------------------------------------------- Cartesian Forces: Max 0.023578823 RMS 0.010003115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016146865 RMS 0.006733868 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 0.00366 0.04554 Eigenvalues --- 0.04556 0.05206 0.05573 0.05576 0.05715 Eigenvalues --- 0.05715 0.05715 0.05715 0.05715 0.05715 Eigenvalues --- 0.14386 0.14388 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 0.31852 0.31852 0.31866 Eigenvalues --- 0.32351 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 RFO step: Lambda=-1.19092061D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03747782 RMS(Int)= 0.00048780 Iteration 2 RMS(Cart)= 0.00075947 RMS(Int)= 0.00014804 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00014804 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11090 -0.01606 0.00000 -0.04860 -0.04860 2.06230 R2 2.11115 -0.01613 0.00000 -0.04882 -0.04882 2.06233 R3 2.11115 -0.01615 0.00000 -0.04887 -0.04887 2.06228 R4 2.83506 -0.00519 0.00000 -0.01547 -0.01547 2.81959 R5 2.02201 0.01449 0.00000 0.03770 0.03770 2.05971 R6 2.02201 0.01409 0.00000 0.03667 0.03667 2.05868 R7 2.02201 0.01448 0.00000 0.03768 0.03768 2.05969 R8 2.91018 -0.01559 0.00000 -0.05246 -0.05246 2.85772 R9 2.02201 0.01409 0.00000 0.03667 0.03667 2.05867 R10 2.02201 0.01449 0.00000 0.03771 0.03771 2.05971 R11 2.02201 0.01448 0.00000 0.03769 0.03769 2.05969 R12 2.91018 -0.01556 0.00000 -0.05238 -0.05238 2.85779 R13 2.02201 0.01448 0.00000 0.03770 0.03770 2.05971 R14 2.02201 0.01449 0.00000 0.03772 0.03772 2.05973 R15 2.02201 0.01408 0.00000 0.03663 0.03663 2.05864 R16 2.91018 -0.01557 0.00000 -0.05242 -0.05242 2.85776 A1 1.88840 0.00439 0.00000 0.02550 0.02519 1.91359 A2 1.88837 0.00440 0.00000 0.02555 0.02524 1.91361 A3 1.93271 -0.00424 0.00000 -0.02471 -0.02502 1.90769 A4 1.88842 0.00437 0.00000 0.02546 0.02516 1.91358 A5 1.93220 -0.00417 0.00000 -0.02425 -0.02455 1.90765 A6 1.93222 -0.00417 0.00000 -0.02426 -0.02456 1.90766 A7 1.91063 0.00336 0.00000 0.01969 0.01948 1.93012 A8 1.91063 0.00309 0.00000 0.01764 0.01744 1.92808 A9 1.91063 -0.00313 0.00000 -0.01832 -0.01851 1.89212 A10 1.91063 0.00336 0.00000 0.01969 0.01949 1.93012 A11 1.91063 -0.00353 0.00000 -0.02038 -0.02058 1.89005 A12 1.91063 -0.00314 0.00000 -0.01832 -0.01851 1.89212 A13 1.91063 0.00335 0.00000 0.01967 0.01947 1.93010 A14 1.91063 0.00335 0.00000 0.01968 0.01947 1.93011 A15 1.91063 -0.00352 0.00000 -0.02031 -0.02050 1.89013 A16 1.91063 0.00309 0.00000 0.01761 0.01741 1.92805 A17 1.91063 -0.00314 0.00000 -0.01833 -0.01852 1.89211 A18 1.91063 -0.00314 0.00000 -0.01832 -0.01852 1.89212 A19 1.91063 0.00309 0.00000 0.01760 0.01740 1.92803 A20 1.91063 0.00336 0.00000 0.01971 0.01950 1.93014 A21 1.91063 -0.00314 0.00000 -0.01836 -0.01856 1.89208 A22 1.91063 0.00336 0.00000 0.01970 0.01949 1.93013 A23 1.91063 -0.00313 0.00000 -0.01832 -0.01851 1.89212 A24 1.91063 -0.00352 0.00000 -0.02032 -0.02052 1.89012 A25 1.93251 -0.00094 0.00000 -0.01473 -0.01459 1.91792 A26 1.93230 -0.00093 0.00000 -0.01461 -0.01448 1.91783 A27 1.93257 -0.00096 0.00000 -0.01483 -0.01469 1.91788 A28 1.88829 0.00097 0.00000 0.01533 0.01497 1.90326 A29 1.88832 0.00099 0.00000 0.01536 0.01500 1.90332 A30 1.88831 0.00099 0.00000 0.01547 0.01512 1.90343 D1 -1.04735 0.00001 0.00000 0.00050 0.00050 -1.04685 D2 3.14154 0.00001 0.00000 0.00050 0.00050 -3.14115 D3 1.04717 0.00000 0.00000 0.00039 0.00039 1.04756 D4 1.04715 0.00000 0.00000 0.00040 0.00040 1.04754 D5 -1.04715 0.00001 0.00000 0.00040 0.00040 -1.04675 D6 -3.14152 0.00000 0.00000 0.00029 0.00029 -3.14123 D7 3.14136 0.00001 0.00000 0.00055 0.00055 -3.14128 D8 1.04706 0.00002 0.00000 0.00055 0.00055 1.04761 D9 -1.04731 0.00001 0.00000 0.00044 0.00044 -1.04687 D10 1.04714 -0.00003 0.00000 0.00005 0.00005 1.04719 D11 -3.11560 -0.00113 0.00000 -0.01719 -0.01727 -3.13287 D12 -1.07365 0.00109 0.00000 0.01754 0.01760 -1.05605 D13 3.14154 0.00000 0.00000 0.00046 0.00046 -3.14118 D14 -1.02121 -0.00110 0.00000 -0.01678 -0.01685 -1.03805 D15 1.02075 0.00112 0.00000 0.01795 0.01802 1.03877 D16 -1.04725 0.00003 0.00000 0.00088 0.00088 -1.04637 D17 1.07319 -0.00107 0.00000 -0.01636 -0.01643 1.05676 D18 3.11514 0.00115 0.00000 0.01837 0.01844 3.13358 D19 -3.12627 -0.00004 0.00000 -0.00305 -0.00305 -3.12932 D20 1.03635 0.00107 0.00000 0.01426 0.01433 1.05068 D21 -1.00561 -0.00115 0.00000 -0.02040 -0.02047 -1.02608 D22 -1.03187 -0.00001 0.00000 -0.00262 -0.00261 -1.03448 D23 3.13075 0.00110 0.00000 0.01470 0.01477 -3.13767 D24 1.08878 -0.00112 0.00000 -0.01996 -0.02003 1.06875 D25 1.06252 -0.00007 0.00000 -0.00350 -0.00350 1.05902 D26 -1.05804 0.00103 0.00000 0.01382 0.01388 -1.04416 D27 -3.10001 -0.00119 0.00000 -0.02084 -0.02091 -3.12092 D28 -1.04604 0.00004 0.00000 0.00084 0.00084 -1.04520 D29 1.07471 -0.00107 0.00000 -0.01659 -0.01666 1.05806 D30 3.11666 0.00114 0.00000 0.01805 0.01812 3.13478 D31 1.04835 -0.00002 0.00000 -0.00008 -0.00008 1.04827 D32 -3.11408 -0.00113 0.00000 -0.01750 -0.01757 -3.13165 D33 -1.07213 0.00108 0.00000 0.01714 0.01720 -1.05493 D34 -3.14044 0.00001 0.00000 0.00039 0.00039 -3.14005 D35 -1.01968 -0.00110 0.00000 -0.01704 -0.01711 -1.03679 D36 1.02226 0.00111 0.00000 0.01760 0.01767 1.03993 Item Value Threshold Converged? Maximum Force 0.016147 0.000450 NO RMS Force 0.006734 0.000300 NO Maximum Displacement 0.116322 0.001800 NO RMS Displacement 0.037734 0.001200 NO Predicted change in Energy=-6.229633D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.979651 0.061767 -0.000304 2 1 0 1.340368 -0.968217 -0.000704 3 1 0 1.340189 0.577040 -0.892228 4 1 0 1.340556 0.576494 0.891755 5 6 0 -1.027145 -0.649238 -1.231392 6 1 0 -0.658029 -1.674675 -1.216309 7 1 0 -2.116123 -0.633660 -1.205090 8 1 0 -0.657481 -0.123961 -2.111961 9 6 0 -1.026710 1.483950 -0.000078 10 1 0 -2.115619 1.453838 0.012846 11 1 0 -0.646657 1.987481 0.888750 12 1 0 -0.667695 1.979775 -0.901878 13 6 0 -1.026585 -0.649159 1.231702 14 1 0 -0.655759 -1.673990 1.217532 15 1 0 -0.658136 -0.122647 2.112068 16 1 0 -2.115555 -0.635393 1.204939 17 7 0 -0.512413 0.061808 0.000002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091322 0.000000 3 H 1.091339 1.783994 0.000000 4 H 1.091314 1.783988 1.783983 0.000000 5 C 2.459336 2.687277 2.687575 3.408251 0.000000 6 H 2.678786 2.443434 3.027891 3.675056 1.089952 7 H 3.393957 3.675569 3.675564 4.220173 1.089407 8 H 2.678394 3.026810 2.443326 3.674929 1.089940 9 C 2.459286 3.408252 2.687123 2.687525 2.463051 10 H 3.393926 4.220235 3.678389 3.672514 2.675039 11 H 2.672765 3.670905 3.018076 2.437193 3.404711 12 H 2.684276 3.679006 2.449358 3.036344 2.673853 13 C 2.459316 2.687580 3.408264 2.687219 2.463093 14 H 2.677787 2.442690 3.674511 3.025901 2.680536 15 H 2.679268 3.028665 3.675414 2.443918 3.404730 16 H 3.393957 3.675289 4.220222 3.675793 2.668433 17 N 1.492065 2.119847 2.119829 2.119816 1.512238 6 7 8 9 10 6 H 0.000000 7 H 1.791613 0.000000 8 H 1.790784 1.791604 0.000000 9 C 3.404710 2.668922 2.679880 0.000000 10 H 3.663739 2.416819 3.021659 1.089402 0.000000 11 H 4.224073 3.662496 3.669138 1.089954 1.791601 12 H 3.667964 3.003319 2.426955 1.089943 1.791595 13 C 2.679603 2.669323 3.404725 2.463217 2.663495 14 H 2.433842 3.013975 3.672618 3.404815 3.655923 15 H 3.672449 3.659289 4.224030 2.679210 3.002715 16 H 3.011134 2.410030 3.659149 2.670068 2.405405 17 N 2.125086 2.123160 2.125075 1.512279 2.123248 11 12 13 14 15 11 H 0.000000 12 H 1.790768 0.000000 13 C 2.685858 3.404740 0.000000 14 H 3.676214 4.223984 1.089950 0.000000 15 H 2.439115 3.674798 1.089961 1.790772 0.000000 16 H 3.022765 3.657059 1.089386 1.791605 1.791608 17 N 2.125114 2.125111 1.512260 2.125070 2.125108 16 17 16 H 0.000000 17 N 2.123211 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 -1.501728 0.001168 -0.029256 2 1 0 -1.849893 0.831379 -0.646114 3 1 0 -1.855021 -0.941795 -0.450000 4 1 0 -1.882223 0.114680 0.987260 5 6 0 0.531831 -0.156250 -1.403371 6 1 0 0.174981 0.679469 -2.005224 7 1 0 1.620022 -0.154169 -1.351941 8 1 0 0.169122 -1.100547 -1.809221 9 6 0 0.487026 -1.146659 0.851337 10 1 0 1.575902 -1.115673 0.864944 11 1 0 0.087570 -1.026020 1.858253 12 1 0 0.135639 -2.079795 0.411153 13 6 0 0.494210 1.301723 0.581504 14 1 0 0.136082 2.119639 -0.043596 15 1 0 0.106205 1.398822 1.595427 16 1 0 1.583213 1.273852 0.589101 17 7 0 -0.009947 0.000037 -0.000190 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6350979 4.6347853 4.6343806 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 213.4295988921 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= 5.96D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ld2416\3rd year comp labs\[N(CH3)4_opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.941030 -0.338213 0.006890 -0.005122 Ang= -39.55 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) = -214.181010856 A.U. after 11 cycles NFock= 11 Conv=0.14D-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 0.008379216 0.000005517 -0.000050293 2 1 -0.000454052 0.000364499 -0.000011739 3 1 -0.000456196 -0.000176552 0.000323901 4 1 -0.000449780 -0.000191129 -0.000311945 5 6 0.002117238 0.001309683 0.002329147 6 1 -0.000600938 -0.000268728 -0.001015098 7 1 -0.000253411 -0.000712281 -0.001246779 8 1 -0.000582176 -0.000754735 -0.000735616 9 6 0.002141232 -0.002668131 0.000011204 10 1 -0.000255233 0.001431034 -0.000062699 11 1 -0.000644798 0.000992060 -0.000248720 12 1 -0.000534022 0.001033185 0.000308822 13 6 0.002189289 0.001351548 -0.002279948 14 1 -0.000586743 -0.000261983 0.001019229 15 1 -0.000593238 -0.000745426 0.000736428 16 1 -0.000252945 -0.000721216 0.001242661 17 7 -0.009163443 0.000012656 -0.000008555 ------------------------------------------------------------------- Cartesian Forces: Max 0.009163443 RMS 0.002007062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007019199 RMS 0.001032468 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.80D-03 DEPred=-6.23D-03 R= 9.32D-01 TightC=F SS= 1.41D+00 RLast= 2.13D-01 DXNew= 5.0454D-01 6.3842D-01 Trust test= 9.32D-01 RLast= 2.13D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00366 0.04700 Eigenvalues --- 0.04701 0.04839 0.05835 0.05835 0.05915 Eigenvalues --- 0.05915 0.05915 0.05922 0.05922 0.05923 Eigenvalues --- 0.14396 0.14398 0.15758 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.17250 0.28390 Eigenvalues --- 0.28519 0.28519 0.30573 0.31852 0.31861 Eigenvalues --- 0.33652 0.37223 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.38536 RFO step: Lambda=-3.95474781D-04 EMin= 2.29996039D-03 Quartic linear search produced a step of -0.02918. Iteration 1 RMS(Cart)= 0.01020021 RMS(Int)= 0.00007643 Iteration 2 RMS(Cart)= 0.00007261 RMS(Int)= 0.00001814 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001814 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06230 -0.00049 0.00142 -0.00448 -0.00307 2.05923 R2 2.06233 -0.00050 0.00142 -0.00452 -0.00309 2.05924 R3 2.06228 -0.00049 0.00143 -0.00450 -0.00308 2.05921 R4 2.81959 0.00702 0.00045 0.02009 0.02054 2.84014 R5 2.05971 0.00003 -0.00110 0.00240 0.00130 2.06101 R6 2.05868 0.00021 -0.00107 0.00280 0.00173 2.06041 R7 2.05969 0.00003 -0.00110 0.00239 0.00129 2.06098 R8 2.85772 0.00051 0.00153 -0.00148 0.00005 2.85776 R9 2.05867 0.00021 -0.00107 0.00280 0.00173 2.06040 R10 2.05971 0.00003 -0.00110 0.00239 0.00129 2.06100 R11 2.05969 0.00004 -0.00110 0.00241 0.00131 2.06100 R12 2.85779 0.00050 0.00153 -0.00152 0.00001 2.85780 R13 2.05971 0.00003 -0.00110 0.00239 0.00129 2.06100 R14 2.05973 0.00003 -0.00110 0.00240 0.00130 2.06102 R15 2.05864 0.00021 -0.00107 0.00280 0.00173 2.06037 R16 2.85776 0.00051 0.00153 -0.00151 0.00002 2.85778 A1 1.91359 0.00032 -0.00073 0.00346 0.00273 1.91632 A2 1.91361 0.00032 -0.00074 0.00348 0.00275 1.91636 A3 1.90769 -0.00032 0.00073 -0.00354 -0.00281 1.90488 A4 1.91358 0.00032 -0.00073 0.00348 0.00275 1.91633 A5 1.90765 -0.00032 0.00072 -0.00351 -0.00279 1.90486 A6 1.90766 -0.00031 0.00072 -0.00344 -0.00272 1.90494 A7 1.93012 -0.00138 -0.00057 -0.00701 -0.00761 1.92251 A8 1.92808 -0.00122 -0.00051 -0.00651 -0.00704 1.92104 A9 1.89212 0.00125 0.00054 0.00632 0.00684 1.89896 A10 1.93012 -0.00137 -0.00057 -0.00698 -0.00758 1.92254 A11 1.89005 0.00165 0.00060 0.00880 0.00937 1.89942 A12 1.89212 0.00124 0.00054 0.00627 0.00678 1.89890 A13 1.93010 -0.00137 -0.00057 -0.00698 -0.00758 1.92252 A14 1.93011 -0.00137 -0.00057 -0.00696 -0.00756 1.92255 A15 1.89013 0.00165 0.00060 0.00878 0.00935 1.89948 A16 1.92805 -0.00122 -0.00051 -0.00650 -0.00703 1.92101 A17 1.89211 0.00124 0.00054 0.00628 0.00680 1.89891 A18 1.89212 0.00124 0.00054 0.00627 0.00679 1.89891 A19 1.92803 -0.00122 -0.00051 -0.00650 -0.00703 1.92100 A20 1.93014 -0.00137 -0.00057 -0.00698 -0.00758 1.92255 A21 1.89208 0.00124 0.00054 0.00628 0.00680 1.89888 A22 1.93013 -0.00137 -0.00057 -0.00699 -0.00759 1.92253 A23 1.89212 0.00124 0.00054 0.00626 0.00678 1.89890 A24 1.89012 0.00165 0.00060 0.00882 0.00939 1.89950 A25 1.91792 -0.00030 0.00043 -0.00678 -0.00633 1.91159 A26 1.91783 -0.00028 0.00042 -0.00670 -0.00625 1.91157 A27 1.91788 -0.00029 0.00043 -0.00677 -0.00632 1.91156 A28 1.90326 0.00030 -0.00044 0.00690 0.00640 1.90966 A29 1.90332 0.00030 -0.00044 0.00687 0.00638 1.90970 A30 1.90343 0.00029 -0.00044 0.00678 0.00628 1.90971 D1 -1.04685 0.00001 -0.00001 0.00173 0.00171 -1.04514 D2 -3.14115 0.00000 -0.00001 0.00166 0.00164 -3.13950 D3 1.04756 0.00001 -0.00001 0.00172 0.00171 1.04927 D4 1.04754 0.00001 -0.00001 0.00168 0.00166 1.04921 D5 -1.04675 0.00000 -0.00001 0.00161 0.00159 -1.04516 D6 -3.14123 0.00001 -0.00001 0.00167 0.00166 -3.13957 D7 -3.14128 0.00001 -0.00002 0.00171 0.00169 -3.13958 D8 1.04761 0.00000 -0.00002 0.00164 0.00162 1.04924 D9 -1.04687 0.00001 -0.00001 0.00170 0.00169 -1.04517 D10 1.04719 -0.00001 0.00000 0.00207 0.00206 1.04925 D11 -3.13287 -0.00036 0.00050 -0.00601 -0.00552 -3.13839 D12 -1.05605 0.00034 -0.00051 0.01026 0.00975 -1.04630 D13 -3.14118 0.00000 -0.00001 0.00235 0.00234 -3.13884 D14 -1.03805 -0.00034 0.00049 -0.00573 -0.00525 -1.04331 D15 1.03877 0.00035 -0.00053 0.01054 0.01002 1.04879 D16 -1.04637 0.00002 -0.00003 0.00264 0.00262 -1.04375 D17 1.05676 -0.00033 0.00048 -0.00544 -0.00497 1.05179 D18 3.13358 0.00037 -0.00054 0.01083 0.01030 -3.13930 D19 -3.12932 -0.00004 0.00009 -0.01503 -0.01494 3.13893 D20 1.05068 0.00031 -0.00042 -0.00689 -0.00730 1.04338 D21 -1.02608 -0.00039 0.00060 -0.02322 -0.02263 -1.04871 D22 -1.03448 -0.00002 0.00008 -0.01475 -0.01467 -1.04915 D23 -3.13767 0.00033 -0.00043 -0.00661 -0.00703 3.13848 D24 1.06875 -0.00038 0.00058 -0.02294 -0.02236 1.04639 D25 1.05902 -0.00006 0.00010 -0.01533 -0.01523 1.04379 D26 -1.04416 0.00030 -0.00041 -0.00719 -0.00759 -1.05175 D27 -3.12092 -0.00041 0.00061 -0.02352 -0.02292 3.13934 D28 -1.04520 0.00002 -0.00002 0.00137 0.00135 -1.04385 D29 1.05806 -0.00033 0.00049 -0.00682 -0.00634 1.05172 D30 3.13478 0.00037 -0.00053 0.00952 0.00901 -3.13940 D31 1.04827 -0.00001 0.00000 0.00079 0.00079 1.04906 D32 -3.13165 -0.00037 0.00051 -0.00741 -0.00691 -3.13856 D33 -1.05493 0.00034 -0.00050 0.00894 0.00844 -1.04649 D34 -3.14005 0.00000 -0.00001 0.00107 0.00106 -3.13899 D35 -1.03679 -0.00035 0.00050 -0.00713 -0.00664 -1.04343 D36 1.03993 0.00035 -0.00052 0.00922 0.00871 1.04864 Item Value Threshold Converged? Maximum Force 0.007019 0.000450 NO RMS Force 0.001032 0.000300 NO Maximum Displacement 0.037926 0.001800 NO RMS Displacement 0.010189 0.001200 NO Predicted change in Energy=-2.041188D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.982403 0.061873 -0.002102 2 1 0 1.339751 -0.967565 -0.004227 3 1 0 1.338450 0.577980 -0.893347 4 1 0 1.340998 0.575226 0.889690 5 6 0 -1.027674 -0.651424 -1.233314 6 1 0 -0.660320 -1.678266 -1.221551 7 1 0 -2.117897 -0.642364 -1.221736 8 1 0 -0.656949 -0.131453 -2.117426 9 6 0 -1.026011 1.487131 -0.000039 10 1 0 -2.116248 1.473908 -0.001268 11 1 0 -0.657359 1.990796 0.894333 12 1 0 -0.655323 1.991490 -0.893178 13 6 0 -1.024214 -0.650239 1.235389 14 1 0 -0.652281 -1.675454 1.226301 15 1 0 -0.655488 -0.126224 2.117975 16 1 0 -2.114449 -0.646028 1.224171 17 7 0 -0.520531 0.061827 -0.000018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089699 0.000000 3 H 1.089704 1.783044 0.000000 4 H 1.089686 1.783058 1.783041 0.000000 5 C 2.462740 2.686131 2.688040 3.409168 0.000000 6 H 2.685830 2.446888 3.032070 3.679788 1.090638 7 H 3.405190 3.680138 3.680138 4.231383 1.090322 8 H 2.683179 3.025145 2.446076 3.678850 1.090624 9 C 2.462740 3.409161 2.686118 2.688107 2.468681 10 H 3.405214 4.231398 3.678781 3.681574 2.686999 11 H 2.685732 3.680728 3.029043 2.448936 3.412527 12 H 2.683204 3.677847 2.444001 3.028155 2.690600 13 C 2.462722 2.688061 3.409138 2.686168 2.468705 14 H 2.683183 2.446119 3.678843 3.025232 2.690588 15 H 2.685665 3.031927 3.679641 2.446768 3.412550 16 H 3.405196 3.680196 4.231382 3.680143 2.687069 17 N 1.502935 2.126103 2.126091 2.126135 1.512263 6 7 8 9 10 6 H 0.000000 7 H 1.788190 0.000000 8 H 1.787521 1.788200 0.000000 9 C 3.412559 2.686914 2.690604 0.000000 10 H 3.680356 2.442980 3.030654 1.090318 0.000000 11 H 4.235445 3.680279 3.684377 1.090635 1.788193 12 H 3.684421 3.030554 2.450647 1.090635 1.788210 13 C 2.688087 2.689548 3.412534 2.468731 2.689583 14 H 2.447868 3.034501 3.682998 3.412554 3.683559 15 H 3.682566 3.682216 4.235405 2.688156 3.030748 16 H 3.026807 2.445912 3.681761 2.689564 2.448639 17 N 2.130636 2.130741 2.130583 1.512283 2.130795 11 12 13 14 15 11 H 0.000000 12 H 1.787513 0.000000 13 C 2.688116 3.412566 0.000000 14 H 3.681252 4.235408 1.090634 0.000000 15 H 2.445215 3.681271 1.090646 1.787514 0.000000 16 H 3.030635 3.683574 1.090301 1.788199 1.788197 17 N 2.130612 2.130611 1.512271 2.130578 2.130604 16 17 16 H 0.000000 17 N 2.130792 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 -0.004706 -0.002665 -1.505274 2 1 0 -0.758187 0.699348 -1.861488 3 1 0 0.978862 0.296999 -1.866176 4 1 0 -0.238084 -1.006168 -1.860143 5 6 0 0.320352 1.390073 0.499646 6 1 0 -0.440733 2.080124 0.133491 7 1 0 0.323552 1.378441 1.589902 8 1 0 1.301827 1.681843 0.124097 9 6 0 1.045277 -0.969772 0.501547 10 1 0 1.040894 -0.956847 1.591780 11 1 0 0.803010 -1.968590 0.136643 12 1 0 2.021477 -0.660757 0.126009 13 6 0 -1.360909 -0.417632 0.508060 14 1 0 -2.106615 0.286559 0.137223 15 1 0 -1.580252 -1.421690 0.143004 16 1 0 -1.345727 -0.409275 1.598223 17 7 0 -0.000015 -0.000001 -0.002348 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6184307 4.6183393 4.6066792 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 213.0285109888 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: "\\icnas1.cc.ic.ac.uk\ld2416\3rd year comp labs\[N(CH3)4_opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.534553 -0.465625 0.521654 -0.474683 Ang=-115.37 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) = -214.181241314 A.U. after 9 cycles NFock= 9 Conv=0.80D-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 0.003024415 -0.000004859 -0.000009883 2 1 -0.000214306 -0.000539482 0.000010879 3 1 -0.000212817 0.000262048 -0.000466337 4 1 -0.000210111 0.000280627 0.000478470 5 6 0.000616125 0.000502796 0.000862441 6 1 -0.000191860 0.000291137 -0.000045504 7 1 0.000190553 -0.000066839 -0.000098640 8 1 -0.000213388 -0.000166238 0.000222336 9 6 0.000612598 -0.001009710 0.000003891 10 1 0.000190347 0.000109477 0.000020598 11 1 -0.000193561 -0.000105861 -0.000278371 12 1 -0.000222969 -0.000114735 0.000255919 13 6 0.000616422 0.000501887 -0.000870359 14 1 -0.000224403 0.000281062 0.000029755 15 1 -0.000201770 -0.000186728 -0.000239822 16 1 0.000173291 -0.000044819 0.000096499 17 7 -0.003538567 0.000010236 0.000028127 ------------------------------------------------------------------- Cartesian Forces: Max 0.003538567 RMS 0.000737709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002387161 RMS 0.000388306 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 Update second derivatives using D2CorX and points 1 2 3 DE= -2.30D-04 DEPred=-2.04D-04 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 7.03D-02 DXNew= 8.4853D-01 2.1101D-01 Trust test= 1.13D+00 RLast= 7.03D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00234 0.00366 0.04757 Eigenvalues --- 0.04765 0.04766 0.05834 0.05834 0.05834 Eigenvalues --- 0.05841 0.05842 0.05853 0.05864 0.05864 Eigenvalues --- 0.13369 0.14399 0.14399 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.17579 0.25498 Eigenvalues --- 0.28519 0.28519 0.31852 0.31861 0.32462 Eigenvalues --- 0.34213 0.37225 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37231 0.38478 RFO step: Lambda=-4.97030088D-05 EMin= 2.29820429D-03 Quartic linear search produced a step of 0.16891. Iteration 1 RMS(Cart)= 0.00274461 RMS(Int)= 0.00000759 Iteration 2 RMS(Cart)= 0.00000608 RMS(Int)= 0.00000466 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000466 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05923 0.00044 -0.00052 0.00129 0.00077 2.06000 R2 2.05924 0.00044 -0.00052 0.00128 0.00076 2.06000 R3 2.05921 0.00045 -0.00052 0.00134 0.00082 2.06003 R4 2.84014 0.00239 0.00347 0.00770 0.01117 2.85131 R5 2.06101 -0.00034 0.00022 -0.00077 -0.00055 2.06046 R6 2.06041 -0.00019 0.00029 -0.00033 -0.00004 2.06037 R7 2.06098 -0.00033 0.00022 -0.00075 -0.00053 2.06045 R8 2.85776 -0.00117 0.00001 -0.00530 -0.00529 2.85247 R9 2.06040 -0.00019 0.00029 -0.00033 -0.00004 2.06036 R10 2.06100 -0.00034 0.00022 -0.00078 -0.00056 2.06044 R11 2.06100 -0.00034 0.00022 -0.00077 -0.00055 2.06046 R12 2.85780 -0.00119 0.00000 -0.00537 -0.00537 2.85243 R13 2.06100 -0.00034 0.00022 -0.00078 -0.00056 2.06044 R14 2.06102 -0.00035 0.00022 -0.00081 -0.00059 2.06043 R15 2.06037 -0.00018 0.00029 -0.00028 0.00001 2.06038 R16 2.85778 -0.00118 0.00000 -0.00537 -0.00537 2.85241 A1 1.91632 0.00039 0.00046 0.00300 0.00346 1.91977 A2 1.91636 0.00039 0.00046 0.00296 0.00342 1.91978 A3 1.90488 -0.00040 -0.00047 -0.00304 -0.00352 1.90136 A4 1.91633 0.00039 0.00046 0.00300 0.00345 1.91979 A5 1.90486 -0.00039 -0.00047 -0.00297 -0.00345 1.90141 A6 1.90494 -0.00040 -0.00046 -0.00306 -0.00352 1.90142 A7 1.92251 -0.00012 -0.00129 -0.00055 -0.00184 1.92066 A8 1.92104 -0.00005 -0.00119 0.00048 -0.00071 1.92033 A9 1.89896 0.00008 0.00115 0.00024 0.00139 1.90035 A10 1.92254 -0.00012 -0.00128 -0.00059 -0.00188 1.92066 A11 1.89942 0.00012 0.00158 0.00016 0.00174 1.90116 A12 1.89890 0.00009 0.00115 0.00028 0.00142 1.90032 A13 1.92252 -0.00012 -0.00128 -0.00058 -0.00187 1.92065 A14 1.92255 -0.00011 -0.00128 -0.00057 -0.00185 1.92069 A15 1.89948 0.00011 0.00158 0.00003 0.00160 1.90108 A16 1.92101 -0.00004 -0.00119 0.00054 -0.00065 1.92036 A17 1.89891 0.00009 0.00115 0.00030 0.00144 1.90035 A18 1.89891 0.00009 0.00115 0.00029 0.00143 1.90034 A19 1.92100 -0.00004 -0.00119 0.00059 -0.00061 1.92040 A20 1.92255 -0.00012 -0.00128 -0.00060 -0.00189 1.92067 A21 1.89888 0.00009 0.00115 0.00033 0.00147 1.90035 A22 1.92253 -0.00011 -0.00128 -0.00056 -0.00185 1.92069 A23 1.89890 0.00008 0.00115 0.00027 0.00141 1.90030 A24 1.89950 0.00010 0.00159 -0.00001 0.00157 1.90107 A25 1.91159 0.00000 -0.00107 0.00016 -0.00090 1.91069 A26 1.91157 0.00001 -0.00106 0.00024 -0.00081 1.91076 A27 1.91156 0.00001 -0.00107 0.00026 -0.00080 1.91076 A28 1.90966 0.00000 0.00108 -0.00021 0.00086 1.91052 A29 1.90970 0.00000 0.00108 -0.00021 0.00085 1.91055 A30 1.90971 -0.00001 0.00106 -0.00024 0.00081 1.91052 D1 -1.04514 -0.00001 0.00029 -0.00173 -0.00144 -1.04658 D2 -3.13950 -0.00001 0.00028 -0.00172 -0.00144 -3.14094 D3 1.04927 -0.00001 0.00029 -0.00173 -0.00144 1.04783 D4 1.04921 -0.00001 0.00028 -0.00169 -0.00141 1.04780 D5 -1.04516 -0.00001 0.00027 -0.00167 -0.00141 -1.04656 D6 -3.13957 0.00000 0.00028 -0.00169 -0.00141 -3.14098 D7 -3.13958 0.00000 0.00029 -0.00167 -0.00138 -3.14096 D8 1.04924 0.00000 0.00027 -0.00165 -0.00138 1.04786 D9 -1.04517 0.00000 0.00029 -0.00167 -0.00138 -1.04656 D10 1.04925 0.00001 0.00035 -0.00326 -0.00291 1.04634 D11 -3.13839 0.00002 -0.00093 -0.00299 -0.00393 3.14086 D12 -1.04630 0.00001 0.00165 -0.00354 -0.00189 -1.04819 D13 -3.13884 -0.00001 0.00039 -0.00369 -0.00329 3.14105 D14 -1.04331 0.00000 -0.00089 -0.00342 -0.00431 -1.04762 D15 1.04879 -0.00001 0.00169 -0.00397 -0.00228 1.04651 D16 -1.04375 -0.00003 0.00044 -0.00415 -0.00370 -1.04745 D17 1.05179 -0.00002 -0.00084 -0.00388 -0.00472 1.04706 D18 -3.13930 -0.00004 0.00174 -0.00443 -0.00269 3.14120 D19 3.13893 0.00001 -0.00252 0.00568 0.00315 -3.14110 D20 1.04338 0.00001 -0.00123 0.00546 0.00423 1.04761 D21 -1.04871 0.00002 -0.00382 0.00599 0.00217 -1.04654 D22 -1.04915 -0.00001 -0.00248 0.00517 0.00269 -1.04646 D23 3.13848 -0.00002 -0.00119 0.00495 0.00377 -3.14093 D24 1.04639 -0.00001 -0.00378 0.00549 0.00171 1.04810 D25 1.04379 0.00003 -0.00257 0.00618 0.00360 1.04740 D26 -1.05175 0.00003 -0.00128 0.00596 0.00468 -1.04707 D27 3.13934 0.00004 -0.00387 0.00650 0.00262 -3.14123 D28 -1.04385 -0.00003 0.00023 -0.00453 -0.00430 -1.04815 D29 1.05172 -0.00003 -0.00107 -0.00430 -0.00538 1.04634 D30 -3.13940 -0.00004 0.00152 -0.00484 -0.00331 3.14047 D31 1.04906 0.00002 0.00013 -0.00347 -0.00333 1.04573 D32 -3.13856 0.00002 -0.00117 -0.00324 -0.00441 3.14022 D33 -1.04649 0.00001 0.00143 -0.00377 -0.00235 -1.04884 D34 -3.13899 -0.00001 0.00018 -0.00399 -0.00381 3.14038 D35 -1.04343 0.00000 -0.00112 -0.00376 -0.00489 -1.04831 D36 1.04864 -0.00001 0.00147 -0.00430 -0.00282 1.04582 Item Value Threshold Converged? Maximum Force 0.002387 0.000450 NO RMS Force 0.000388 0.000300 NO Maximum Displacement 0.008471 0.001800 NO RMS Displacement 0.002744 0.001200 NO Predicted change in Energy=-2.979787D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.986304 0.061912 -0.001436 2 1 0 1.340177 -0.969159 -0.001930 3 1 0 1.339296 0.577580 -0.894637 4 1 0 1.341022 0.577326 0.891249 5 6 0 -1.026922 -0.650315 -1.231620 6 1 0 -0.657458 -1.676115 -1.222236 7 1 0 -2.117165 -0.645653 -1.221298 8 1 0 -0.659310 -0.129110 -2.115958 9 6 0 -1.025940 1.484867 -0.000219 10 1 0 -2.116185 1.474254 0.001338 11 1 0 -0.655840 1.990219 0.892238 12 1 0 -0.658335 1.989039 -0.894384 13 6 0 -1.024650 -0.649110 1.233225 14 1 0 -0.656764 -1.675461 1.223203 15 1 0 -0.653918 -0.128100 2.116365 16 1 0 -2.114913 -0.642801 1.225742 17 7 0 -0.522541 0.061842 0.000011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090107 0.000000 3 H 1.090103 1.785869 0.000000 4 H 1.090120 1.785885 1.785887 0.000000 5 C 2.464488 2.686440 2.687056 3.408935 0.000000 6 H 2.685712 2.445298 3.028777 3.679503 1.090348 7 H 3.408846 3.680317 3.681050 4.232917 1.090301 8 H 2.686213 3.028654 2.446520 3.680173 1.090343 9 C 2.464534 3.408923 2.686539 2.687164 2.464823 10 H 3.408835 4.232814 3.680644 3.680856 2.687093 11 H 2.685826 3.679883 3.028042 2.446165 3.408943 12 H 2.686264 3.679873 2.445965 3.029661 2.686220 13 C 2.464523 2.687089 3.408930 2.686540 2.464846 14 H 2.686611 2.446955 3.680448 3.029256 2.685908 15 H 2.685426 3.028360 3.679269 2.445060 3.408936 16 H 3.408832 3.681214 4.232836 3.680229 2.687454 17 N 1.508846 2.129010 2.129041 2.129059 1.509465 6 7 8 9 10 6 H 0.000000 7 H 1.786784 0.000000 8 H 1.786607 1.786777 0.000000 9 C 3.408946 2.687177 2.686204 0.000000 10 H 3.681011 2.447212 3.029225 1.090298 0.000000 11 H 4.232376 3.681077 3.679784 1.090336 1.786765 12 H 3.679789 3.029301 2.445159 1.090346 1.786798 13 C 2.686794 2.686687 3.408944 2.464801 2.686572 14 H 2.445440 3.028013 3.679838 3.408919 3.680159 15 H 3.680030 3.680890 4.232327 2.687004 3.029704 16 H 3.030596 2.447043 3.680981 2.686227 2.445627 17 N 2.128987 2.129547 2.128965 1.509440 2.129462 11 12 13 14 15 11 H 0.000000 12 H 1.786624 0.000000 13 C 2.686698 3.408920 0.000000 14 H 3.680591 4.232345 1.090338 0.000000 15 H 2.446583 3.680613 1.090335 1.786637 0.000000 16 H 3.028682 3.680101 1.090308 1.786783 1.786795 17 N 2.128961 2.128960 1.509432 2.128953 2.128919 16 17 16 H 0.000000 17 N 2.129458 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 0.393943 0.319445 -1.421176 2 1 0 0.911870 1.278513 -1.437715 3 1 0 1.052782 -0.466402 -1.790906 4 1 0 -0.505654 0.370989 -2.034716 5 6 0 1.237709 -0.073366 0.860810 6 1 0 1.748897 0.889119 0.826627 7 1 0 0.943023 -0.303857 1.884915 8 1 0 1.890332 -0.856705 0.474405 9 6 0 -0.717913 -1.327228 0.036963 10 1 0 -0.998646 -1.548728 1.066952 11 1 0 -1.609157 -1.263898 -0.587943 12 1 0 -0.049686 -2.100568 -0.342869 13 6 0 -0.913885 1.081028 0.523934 14 1 0 -0.385941 2.034558 0.494039 15 1 0 -1.803291 1.126700 -0.105115 16 1 0 -1.193713 0.840777 1.549968 17 7 0 0.000009 0.000033 -0.000118 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6178851 4.6177821 4.6174435 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 213.0918109944 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= 6.01D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ld2416\3rd year comp labs\[N(CH3)4_opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.786490 -0.165327 0.042966 0.593510 Ang= -76.28 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) = -214.181271295 A.U. after 7 cycles NFock= 7 Conv=0.78D-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 0.000403745 -0.000000703 0.000009108 2 1 -0.000085152 -0.000091765 0.000003927 3 1 -0.000086538 0.000044279 -0.000080867 4 1 -0.000090752 0.000043096 0.000066682 5 6 0.000074056 -0.000085366 -0.000148950 6 1 -0.000058763 0.000104756 0.000004040 7 1 0.000103716 0.000036983 0.000054865 8 1 -0.000055071 -0.000051342 0.000088972 9 6 0.000077462 0.000172360 -0.000001461 10 1 0.000100756 -0.000047839 -0.000002995 11 1 -0.000056269 -0.000048603 -0.000080465 12 1 -0.000055374 -0.000051050 0.000094825 13 6 0.000070376 -0.000088917 0.000152566 14 1 -0.000047740 0.000102138 -0.000000278 15 1 -0.000061561 -0.000048651 -0.000082347 16 1 0.000105514 0.000019295 -0.000045555 17 7 -0.000338403 -0.000008671 -0.000032068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000403745 RMS 0.000104153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000141303 RMS 0.000056250 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= -3.00D-05 DEPred=-2.98D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.64D-02 DXNew= 8.4853D-01 7.9133D-02 Trust test= 1.01D+00 RLast= 2.64D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00236 0.00366 0.04652 Eigenvalues --- 0.04774 0.04775 0.05813 0.05819 0.05819 Eigenvalues --- 0.05819 0.05825 0.05825 0.05901 0.05901 Eigenvalues --- 0.12440 0.14399 0.14400 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16076 0.18180 0.25813 Eigenvalues --- 0.28519 0.28523 0.31852 0.31862 0.32324 Eigenvalues --- 0.34221 0.37227 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37232 0.37726 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-5.77584270D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.07433 -0.07433 Iteration 1 RMS(Cart)= 0.00097646 RMS(Int)= 0.00000080 Iteration 2 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06000 0.00006 0.00006 0.00010 0.00016 2.06016 R2 2.06000 0.00006 0.00006 0.00011 0.00016 2.06016 R3 2.06003 0.00005 0.00006 0.00006 0.00012 2.06015 R4 2.85131 0.00014 0.00083 0.00010 0.00093 2.85223 R5 2.06046 -0.00012 -0.00004 -0.00028 -0.00032 2.06014 R6 2.06037 -0.00010 0.00000 -0.00026 -0.00026 2.06011 R7 2.06045 -0.00012 -0.00004 -0.00027 -0.00031 2.06013 R8 2.85247 -0.00002 -0.00039 0.00017 -0.00023 2.85225 R9 2.06036 -0.00010 0.00000 -0.00025 -0.00025 2.06011 R10 2.06044 -0.00011 -0.00004 -0.00025 -0.00029 2.06014 R11 2.06046 -0.00012 -0.00004 -0.00029 -0.00033 2.06013 R12 2.85243 0.00000 -0.00040 0.00026 -0.00014 2.85229 R13 2.06044 -0.00011 -0.00004 -0.00026 -0.00031 2.06013 R14 2.06043 -0.00011 -0.00004 -0.00026 -0.00030 2.06013 R15 2.06038 -0.00010 0.00000 -0.00027 -0.00027 2.06012 R16 2.85241 0.00001 -0.00040 0.00028 -0.00012 2.85229 A1 1.91977 0.00011 0.00026 0.00064 0.00090 1.92067 A2 1.91978 0.00011 0.00025 0.00063 0.00088 1.92066 A3 1.90136 -0.00011 -0.00026 -0.00061 -0.00088 1.90049 A4 1.91979 0.00011 0.00026 0.00061 0.00087 1.92065 A5 1.90141 -0.00012 -0.00026 -0.00065 -0.00090 1.90050 A6 1.90142 -0.00012 -0.00026 -0.00066 -0.00092 1.90049 A7 1.92066 0.00003 -0.00014 0.00007 -0.00007 1.92060 A8 1.92033 0.00000 -0.00005 0.00026 0.00021 1.92053 A9 1.90035 0.00002 0.00010 0.00022 0.00032 1.90067 A10 1.92066 0.00003 -0.00014 0.00006 -0.00008 1.92058 A11 1.90116 -0.00011 0.00013 -0.00087 -0.00074 1.90042 A12 1.90032 0.00003 0.00011 0.00026 0.00036 1.90068 A13 1.92065 0.00002 -0.00014 0.00002 -0.00012 1.92053 A14 1.92069 0.00002 -0.00014 0.00001 -0.00013 1.92057 A15 1.90108 -0.00009 0.00012 -0.00068 -0.00056 1.90051 A16 1.92036 0.00000 -0.00005 0.00020 0.00015 1.92052 A17 1.90035 0.00003 0.00011 0.00022 0.00033 1.90068 A18 1.90034 0.00003 0.00011 0.00022 0.00033 1.90067 A19 1.92040 0.00000 -0.00005 0.00020 0.00015 1.92055 A20 1.92067 0.00002 -0.00014 0.00003 -0.00011 1.92055 A21 1.90035 0.00002 0.00011 0.00016 0.00027 1.90062 A22 1.92069 0.00001 -0.00014 0.00002 -0.00012 1.92057 A23 1.90030 0.00003 0.00010 0.00027 0.00038 1.90068 A24 1.90107 -0.00009 0.00012 -0.00068 -0.00057 1.90050 A25 1.91069 0.00000 -0.00007 -0.00006 -0.00013 1.91056 A26 1.91076 -0.00001 -0.00006 -0.00014 -0.00020 1.91056 A27 1.91076 -0.00001 -0.00006 -0.00018 -0.00024 1.91052 A28 1.91052 0.00000 0.00006 0.00015 0.00021 1.91072 A29 1.91055 0.00000 0.00006 0.00010 0.00016 1.91071 A30 1.91052 0.00001 0.00006 0.00014 0.00020 1.91072 D1 -1.04658 0.00000 -0.00011 -0.00058 -0.00069 -1.04727 D2 -3.14094 0.00000 -0.00011 -0.00064 -0.00074 3.14150 D3 1.04783 0.00000 -0.00011 -0.00061 -0.00072 1.04711 D4 1.04780 0.00000 -0.00010 -0.00055 -0.00066 1.04714 D5 -1.04656 0.00000 -0.00010 -0.00061 -0.00071 -1.04728 D6 -3.14098 0.00000 -0.00010 -0.00058 -0.00069 3.14152 D7 -3.14096 0.00000 -0.00010 -0.00059 -0.00069 3.14153 D8 1.04786 0.00000 -0.00010 -0.00064 -0.00074 1.04711 D9 -1.04656 0.00000 -0.00010 -0.00061 -0.00072 -1.04728 D10 1.04634 0.00002 -0.00022 0.00138 0.00116 1.04751 D11 3.14086 0.00001 -0.00029 0.00126 0.00096 -3.14136 D12 -1.04819 0.00003 -0.00014 0.00158 0.00144 -1.04675 D13 3.14105 0.00000 -0.00024 0.00108 0.00083 -3.14130 D14 -1.04762 0.00000 -0.00032 0.00095 0.00063 -1.04699 D15 1.04651 0.00001 -0.00017 0.00128 0.00111 1.04762 D16 -1.04745 -0.00002 -0.00028 0.00078 0.00051 -1.04695 D17 1.04706 -0.00002 -0.00035 0.00066 0.00031 1.04737 D18 3.14120 -0.00001 -0.00020 0.00098 0.00078 -3.14121 D19 -3.14110 0.00000 0.00023 -0.00146 -0.00122 3.14086 D20 1.04761 0.00000 0.00031 -0.00138 -0.00107 1.04655 D21 -1.04654 -0.00001 0.00016 -0.00168 -0.00152 -1.04806 D22 -1.04646 -0.00001 0.00020 -0.00171 -0.00151 -1.04797 D23 -3.14093 -0.00002 0.00028 -0.00163 -0.00135 3.14090 D24 1.04810 -0.00002 0.00013 -0.00193 -0.00180 1.04630 D25 1.04740 0.00002 0.00027 -0.00120 -0.00093 1.04647 D26 -1.04707 0.00002 0.00035 -0.00112 -0.00077 -1.04785 D27 -3.14123 0.00001 0.00019 -0.00142 -0.00122 3.14074 D28 -1.04815 -0.00001 -0.00032 0.00193 0.00161 -1.04654 D29 1.04634 -0.00002 -0.00040 0.00180 0.00141 1.04775 D30 3.14047 -0.00001 -0.00025 0.00213 0.00188 -3.14083 D31 1.04573 0.00002 -0.00025 0.00243 0.00218 1.04791 D32 3.14022 0.00002 -0.00033 0.00230 0.00198 -3.14099 D33 -1.04884 0.00002 -0.00017 0.00263 0.00246 -1.04638 D34 3.14038 0.00000 -0.00028 0.00221 0.00192 -3.14088 D35 -1.04831 0.00000 -0.00036 0.00208 0.00172 -1.04660 D36 1.04582 0.00001 -0.00021 0.00241 0.00220 1.04801 Item Value Threshold Converged? Maximum Force 0.000141 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.003126 0.001800 NO RMS Displacement 0.000976 0.001200 YES Predicted change in Energy=-7.694466D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.986737 0.061817 -0.001697 2 1 0 1.339672 -0.969665 -0.001590 3 1 0 1.338730 0.577130 -0.895601 4 1 0 1.340681 0.577965 0.890949 5 6 0 -1.026972 -0.650187 -1.231601 6 1 0 -0.658704 -1.676235 -1.221996 7 1 0 -2.117066 -0.644381 -1.220978 8 1 0 -0.659197 -0.129569 -2.116012 9 6 0 -1.025599 1.484928 -0.000035 10 1 0 -2.115707 1.473989 0.000414 11 1 0 -0.656731 1.989863 0.892978 12 1 0 -0.657432 1.989605 -0.893473 13 6 0 -1.024217 -0.649220 1.233235 14 1 0 -0.655109 -1.674969 1.224084 15 1 0 -0.655293 -0.127314 2.116407 16 1 0 -2.114338 -0.644384 1.224605 17 7 0 -0.522599 0.061840 -0.000038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090192 0.000000 3 H 1.090189 1.786570 0.000000 4 H 1.090184 1.786557 1.786551 0.000000 5 C 2.464678 2.686261 2.686214 3.408717 0.000000 6 H 2.686528 2.445842 3.028850 3.680148 1.090178 7 H 3.408659 3.679912 3.679740 4.232065 1.090161 8 H 2.686272 3.028535 2.445514 3.679936 1.090176 9 C 2.464700 3.408745 2.686297 2.686208 2.464848 10 H 3.408724 4.232151 3.679720 3.680017 2.686137 11 H 2.686781 3.680310 3.029306 2.446040 3.408926 12 H 2.686061 3.679831 2.445353 3.028092 2.686892 13 C 2.464663 2.686159 3.408723 2.686239 2.464838 14 H 2.686005 2.445176 3.679729 3.028179 2.686791 15 H 2.686707 3.029084 3.680293 2.446033 3.408914 16 H 3.408695 3.679613 4.232145 3.680029 2.686140 17 N 1.509337 2.128863 2.128874 2.128862 1.509345 6 7 8 9 10 6 H 0.000000 7 H 1.786489 0.000000 8 H 1.786461 1.786476 0.000000 9 C 3.408923 2.686254 2.686673 0.000000 10 H 3.679817 2.445259 3.028545 1.090164 0.000000 11 H 4.232422 3.679759 3.680492 1.090181 1.786451 12 H 3.680531 3.029137 2.446529 1.090173 1.786467 13 C 2.686358 2.686542 3.408920 2.464862 2.686860 14 H 2.446083 3.029481 3.680288 3.408912 3.680577 15 H 3.680231 3.679983 4.232422 2.686220 3.028928 16 H 3.028109 2.445585 3.679972 2.686832 2.446660 17 N 2.128993 2.128795 2.129001 1.509367 2.128887 11 12 13 14 15 11 H 0.000000 12 H 1.786451 0.000000 13 C 2.686183 3.408932 0.000000 14 H 3.679759 4.232393 1.090176 0.000000 15 H 2.445244 3.679773 1.090175 1.786470 0.000000 16 H 3.028836 3.680588 1.090166 1.786464 1.786472 17 N 2.129023 2.129010 1.509367 2.128975 2.129019 16 17 16 H 0.000000 17 N 2.128881 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 0.100085 0.017738 -1.505846 2 1 0 1.124733 -0.217692 -1.794268 3 1 0 -0.583496 -0.727095 -1.913833 4 1 0 -0.170754 1.010465 -1.865904 5 6 0 0.372502 -1.369840 0.512830 6 1 0 1.395095 -1.594572 0.209041 7 1 0 0.296771 -1.372148 1.600355 8 1 0 -0.312979 -2.104004 0.089035 9 6 0 -1.414706 0.324739 0.414025 10 1 0 -1.476539 0.308640 1.502315 11 1 0 -1.673583 1.315404 0.039779 12 1 0 -2.086779 -0.421909 -0.009429 13 6 0 0.942130 1.027364 0.578903 14 1 0 1.960148 0.784472 0.273734 15 1 0 0.664508 2.012409 0.203279 16 1 0 0.862884 1.006107 1.665978 17 7 0 -0.000011 -0.000013 0.000064 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6179147 4.6178525 4.6174028 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 213.0952638711 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= 6.01D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ld2416\3rd year comp labs\[N(CH3)4_opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.779331 -0.022384 -0.148379 0.608380 Ang= -77.60 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) = -214.181274761 A.U. after 6 cycles NFock= 6 Conv=0.97D-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 0.000060953 0.000001170 0.000000383 2 1 -0.000003543 0.000021241 -0.000001671 3 1 0.000000878 -0.000008405 0.000015426 4 1 0.000004464 -0.000005230 -0.000008119 5 6 -0.000044214 -0.000027171 -0.000043504 6 1 0.000006310 0.000012025 0.000019945 7 1 -0.000006051 -0.000009816 -0.000010459 8 1 0.000004209 0.000014292 0.000021450 9 6 -0.000048214 0.000057527 0.000007580 10 1 -0.000002591 -0.000007941 -0.000000334 11 1 0.000012928 -0.000030383 -0.000005907 12 1 0.000002605 -0.000021853 -0.000006655 13 6 -0.000051092 -0.000025615 0.000033822 14 1 0.000002257 0.000008096 -0.000016002 15 1 0.000007421 0.000008781 -0.000019726 16 1 -0.000002305 0.000007105 0.000000601 17 7 0.000055985 0.000006175 0.000013171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060953 RMS 0.000022912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062745 RMS 0.000014380 Search for a local minimum. Step number 5 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 5 DE= -3.47D-06 DEPred=-7.69D-07 R= 4.50D+00 TightC=F SS= 1.41D+00 RLast= 8.39D-03 DXNew= 8.4853D-01 2.5181D-02 Trust test= 4.50D+00 RLast= 8.39D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00230 0.00231 0.00258 0.00367 0.04775 Eigenvalues --- 0.04776 0.04864 0.05803 0.05821 0.05822 Eigenvalues --- 0.05822 0.05823 0.05870 0.05910 0.05919 Eigenvalues --- 0.12238 0.14398 0.14411 0.15955 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16818 0.17388 0.25455 Eigenvalues --- 0.28518 0.28571 0.31855 0.31869 0.32237 Eigenvalues --- 0.34168 0.36961 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37234 0.37470 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-3.96897517D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.84518 0.17163 -0.01681 Iteration 1 RMS(Cart)= 0.00048250 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06016 -0.00002 -0.00001 -0.00004 -0.00005 2.06011 R2 2.06016 -0.00002 -0.00001 -0.00003 -0.00004 2.06012 R3 2.06015 -0.00001 0.00000 -0.00002 -0.00002 2.06013 R4 2.85223 0.00006 0.00004 0.00012 0.00017 2.85240 R5 2.06014 -0.00001 0.00004 -0.00008 -0.00004 2.06010 R6 2.06011 0.00001 0.00004 -0.00004 0.00000 2.06011 R7 2.06013 -0.00001 0.00004 -0.00007 -0.00003 2.06010 R8 2.85225 0.00003 -0.00005 0.00016 0.00011 2.85236 R9 2.06011 0.00000 0.00004 -0.00005 -0.00001 2.06010 R10 2.06014 -0.00001 0.00004 -0.00008 -0.00004 2.06010 R11 2.06013 0.00000 0.00004 -0.00006 -0.00002 2.06011 R12 2.85229 0.00001 -0.00007 0.00012 0.00006 2.85235 R13 2.06013 -0.00001 0.00004 -0.00007 -0.00003 2.06011 R14 2.06013 -0.00001 0.00004 -0.00007 -0.00003 2.06010 R15 2.06012 0.00000 0.00004 -0.00005 -0.00001 2.06011 R16 2.85229 0.00001 -0.00007 0.00014 0.00007 2.85236 A1 1.92067 -0.00001 -0.00008 0.00007 -0.00001 1.92066 A2 1.92066 -0.00001 -0.00008 0.00009 0.00001 1.92067 A3 1.90049 0.00000 0.00008 -0.00010 -0.00003 1.90046 A4 1.92065 -0.00001 -0.00008 0.00008 0.00000 1.92065 A5 1.90050 0.00001 0.00008 -0.00008 0.00000 1.90050 A6 1.90049 0.00001 0.00008 -0.00005 0.00003 1.90052 A7 1.92060 0.00000 -0.00002 0.00005 0.00003 1.92063 A8 1.92053 0.00003 -0.00004 0.00014 0.00010 1.92063 A9 1.90067 -0.00003 -0.00003 -0.00013 -0.00015 1.90052 A10 1.92058 0.00000 -0.00002 0.00006 0.00004 1.92062 A11 1.90042 0.00003 0.00014 0.00000 0.00014 1.90056 A12 1.90068 -0.00003 -0.00003 -0.00013 -0.00017 1.90052 A13 1.92053 0.00002 -0.00001 0.00013 0.00012 1.92065 A14 1.92057 0.00001 -0.00001 0.00008 0.00007 1.92064 A15 1.90051 0.00000 0.00011 -0.00013 -0.00001 1.90050 A16 1.92052 0.00003 -0.00003 0.00015 0.00012 1.92064 A17 1.90068 -0.00004 -0.00003 -0.00016 -0.00019 1.90049 A18 1.90067 -0.00002 -0.00003 -0.00009 -0.00012 1.90055 A19 1.92055 0.00002 -0.00003 0.00012 0.00008 1.92064 A20 1.92055 0.00001 -0.00001 0.00009 0.00008 1.92063 A21 1.90062 -0.00002 -0.00002 -0.00006 -0.00008 1.90054 A22 1.92057 0.00001 -0.00001 0.00006 0.00005 1.92061 A23 1.90068 -0.00003 -0.00003 -0.00011 -0.00014 1.90054 A24 1.90050 0.00001 0.00011 -0.00011 0.00001 1.90051 A25 1.91056 0.00000 0.00001 0.00006 0.00006 1.91062 A26 1.91056 0.00000 0.00002 0.00004 0.00006 1.91062 A27 1.91052 0.00001 0.00002 0.00008 0.00011 1.91063 A28 1.91072 0.00000 -0.00002 -0.00004 -0.00006 1.91067 A29 1.91071 -0.00001 -0.00001 -0.00006 -0.00007 1.91064 A30 1.91072 -0.00001 -0.00002 -0.00008 -0.00010 1.91062 D1 -1.04727 0.00000 0.00008 0.00004 0.00012 -1.04715 D2 3.14150 0.00000 0.00009 0.00003 0.00012 -3.14157 D3 1.04711 0.00000 0.00009 0.00005 0.00014 1.04725 D4 1.04714 0.00000 0.00008 0.00001 0.00009 1.04723 D5 -1.04728 0.00000 0.00009 0.00000 0.00009 -1.04719 D6 3.14152 0.00000 0.00008 0.00002 0.00011 -3.14156 D7 3.14153 0.00000 0.00008 0.00003 0.00011 -3.14154 D8 1.04711 0.00000 0.00009 0.00002 0.00011 1.04722 D9 -1.04728 0.00000 0.00009 0.00004 0.00013 -1.04715 D10 1.04751 0.00000 -0.00023 -0.00025 -0.00048 1.04703 D11 -3.14136 0.00000 -0.00022 -0.00018 -0.00040 3.14142 D12 -1.04675 -0.00001 -0.00025 -0.00034 -0.00060 -1.04735 D13 -3.14130 0.00000 -0.00018 -0.00026 -0.00044 3.14144 D14 -1.04699 0.00000 -0.00017 -0.00020 -0.00037 -1.04735 D15 1.04762 -0.00001 -0.00021 -0.00036 -0.00057 1.04705 D16 -1.04695 0.00000 -0.00014 -0.00026 -0.00040 -1.04735 D17 1.04737 0.00001 -0.00013 -0.00020 -0.00033 1.04704 D18 -3.14121 -0.00001 -0.00017 -0.00036 -0.00053 3.14145 D19 3.14086 0.00000 0.00024 0.00064 0.00088 -3.14144 D20 1.04655 0.00000 0.00024 0.00057 0.00081 1.04735 D21 -1.04806 0.00001 0.00027 0.00072 0.00099 -1.04707 D22 -1.04797 0.00000 0.00028 0.00063 0.00091 -1.04706 D23 3.14090 0.00000 0.00027 0.00056 0.00083 -3.14145 D24 1.04630 0.00001 0.00031 0.00071 0.00102 1.04732 D25 1.04647 0.00000 0.00020 0.00067 0.00087 1.04734 D26 -1.04785 0.00000 0.00020 0.00060 0.00079 -1.04705 D27 3.14074 0.00001 0.00023 0.00074 0.00098 -3.14147 D28 -1.04654 0.00000 -0.00032 -0.00052 -0.00084 -1.04737 D29 1.04775 0.00001 -0.00031 -0.00043 -0.00074 1.04701 D30 -3.14083 0.00000 -0.00035 -0.00057 -0.00091 3.14144 D31 1.04791 0.00000 -0.00039 -0.00047 -0.00087 1.04704 D32 -3.14099 0.00000 -0.00038 -0.00039 -0.00077 3.14142 D33 -1.04638 -0.00001 -0.00042 -0.00053 -0.00094 -1.04733 D34 -3.14088 0.00000 -0.00036 -0.00053 -0.00089 3.14142 D35 -1.04660 0.00000 -0.00035 -0.00045 -0.00079 -1.04739 D36 1.04801 -0.00001 -0.00039 -0.00058 -0.00097 1.04705 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001679 0.001800 YES RMS Displacement 0.000483 0.001200 YES Predicted change in Energy=-6.701123D-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) 1.5093 -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) 1.5093 -DE/DX = 0.0 ! ! 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) 1.5094 -DE/DX = 0.0 ! ! 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) 1.5094 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.0464 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.0456 -DE/DX = 0.0 ! ! A3 A(2,1,17) 108.8899 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.0453 -DE/DX = 0.0 ! ! A5 A(3,1,17) 108.8909 -DE/DX = 0.0 ! ! A6 A(4,1,17) 108.8903 -DE/DX = 0.0 ! ! A7 A(6,5,7) 110.0421 -DE/DX = 0.0 ! ! A8 A(6,5,8) 110.0384 -DE/DX = 0.0 ! ! A9 A(6,5,17) 108.9003 -DE/DX = 0.0 ! ! A10 A(7,5,8) 110.0411 -DE/DX = 0.0 ! ! A11 A(7,5,17) 108.8858 -DE/DX = 0.0 ! ! A12 A(8,5,17) 108.9011 -DE/DX = 0.0 ! ! A13 A(10,9,11) 110.0383 -DE/DX = 0.0 ! ! A14 A(10,9,12) 110.0403 -DE/DX = 0.0 ! ! A15 A(10,9,17) 108.8913 -DE/DX = 0.0 ! ! A16 A(11,9,12) 110.0376 -DE/DX = 0.0 ! ! A17 A(11,9,17) 108.901 -DE/DX = 0.0 ! ! A18 A(12,9,17) 108.9004 -DE/DX = 0.0 ! ! A19 A(14,13,15) 110.0395 -DE/DX = 0.0 ! ! A20 A(14,13,16) 110.0396 -DE/DX = 0.0 ! ! A21 A(14,13,17) 108.8975 -DE/DX = 0.0 ! ! A22 A(15,13,16) 110.0404 -DE/DX = 0.0 ! ! A23 A(15,13,17) 108.9011 -DE/DX = 0.0 ! ! A24 A(16,13,17) 108.8907 -DE/DX = 0.0 ! ! A25 A(1,17,5) 109.4669 -DE/DX = 0.0 ! ! A26 A(1,17,9) 109.4672 -DE/DX = 0.0 ! ! A27 A(1,17,13) 109.4648 -DE/DX = 0.0 ! ! A28 A(5,17,9) 109.4764 -DE/DX = 0.0 ! ! A29 A(5,17,13) 109.4758 -DE/DX = 0.0 ! ! A30 A(9,17,13) 109.4762 -DE/DX = 0.0 ! ! D1 D(2,1,17,5) -60.0041 -DE/DX = 0.0 ! ! D2 D(2,1,17,9) -180.0053 -DE/DX = 0.0 ! ! D3 D(2,1,17,13) 59.995 -DE/DX = 0.0 ! ! D4 D(3,1,17,5) 59.9968 -DE/DX = 0.0 ! ! D5 D(3,1,17,9) -60.0045 -DE/DX = 0.0 ! ! D6 D(3,1,17,13) -180.0042 -DE/DX = 0.0 ! ! D7 D(4,1,17,5) -180.0035 -DE/DX = 0.0 ! ! D8 D(4,1,17,9) 59.9952 -DE/DX = 0.0 ! ! D9 D(4,1,17,13) -60.0045 -DE/DX = 0.0 ! ! D10 D(6,5,17,1) 60.0177 -DE/DX = 0.0 ! ! D11 D(6,5,17,9) 180.0133 -DE/DX = 0.0 ! ! D12 D(6,5,17,13) -59.9745 -DE/DX = 0.0 ! ! D13 D(7,5,17,1) 180.0165 -DE/DX = 0.0 ! ! D14 D(7,5,17,9) -59.9879 -DE/DX = 0.0 ! ! D15 D(7,5,17,13) 60.0242 -DE/DX = 0.0 ! ! D16 D(8,5,17,1) -59.9855 -DE/DX = 0.0 ! ! D17 D(8,5,17,9) 60.01 -DE/DX = 0.0 ! ! D18 D(8,5,17,13) 180.0222 -DE/DX = 0.0 ! ! D19 D(10,9,17,1) -180.0418 -DE/DX = 0.0 ! ! D20 D(10,9,17,5) 59.9627 -DE/DX = 0.0 ! ! D21 D(10,9,17,13) -60.0492 -DE/DX = 0.0 ! ! D22 D(11,9,17,1) -60.044 -DE/DX = 0.0 ! ! D23 D(11,9,17,5) -180.0394 -DE/DX = 0.0 ! ! D24 D(11,9,17,13) 59.9486 -DE/DX = 0.0 ! ! D25 D(12,9,17,1) 59.9583 -DE/DX = 0.0 ! ! D26 D(12,9,17,5) -60.0371 -DE/DX = 0.0 ! ! D27 D(12,9,17,13) -180.049 -DE/DX = 0.0 ! ! D28 D(14,13,17,1) -59.9621 -DE/DX = 0.0 ! ! D29 D(14,13,17,5) 60.0314 -DE/DX = 0.0 ! ! D30 D(14,13,17,9) 180.0437 -DE/DX = 0.0 ! ! D31 D(15,13,17,1) 60.0408 -DE/DX = 0.0 ! ! D32 D(15,13,17,5) 180.0344 -DE/DX = 0.0 ! ! D33 D(15,13,17,9) -59.9533 -DE/DX = 0.0 ! ! D34 D(16,13,17,1) 180.0409 -DE/DX = 0.0 ! ! D35 D(16,13,17,5) -59.9655 -DE/DX = 0.0 ! ! D36 D(16,13,17,9) 60.0468 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.986737 0.061817 -0.001697 2 1 0 1.339672 -0.969665 -0.001590 3 1 0 1.338730 0.577130 -0.895601 4 1 0 1.340681 0.577965 0.890949 5 6 0 -1.026972 -0.650187 -1.231601 6 1 0 -0.658704 -1.676235 -1.221996 7 1 0 -2.117066 -0.644381 -1.220978 8 1 0 -0.659197 -0.129569 -2.116012 9 6 0 -1.025599 1.484928 -0.000035 10 1 0 -2.115707 1.473989 0.000414 11 1 0 -0.656731 1.989863 0.892978 12 1 0 -0.657432 1.989605 -0.893473 13 6 0 -1.024217 -0.649220 1.233235 14 1 0 -0.655109 -1.674969 1.224084 15 1 0 -0.655293 -0.127314 2.116407 16 1 0 -2.114338 -0.644384 1.224605 17 7 0 -0.522599 0.061840 -0.000038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090192 0.000000 3 H 1.090189 1.786570 0.000000 4 H 1.090184 1.786557 1.786551 0.000000 5 C 2.464678 2.686261 2.686214 3.408717 0.000000 6 H 2.686528 2.445842 3.028850 3.680148 1.090178 7 H 3.408659 3.679912 3.679740 4.232065 1.090161 8 H 2.686272 3.028535 2.445514 3.679936 1.090176 9 C 2.464700 3.408745 2.686297 2.686208 2.464848 10 H 3.408724 4.232151 3.679720 3.680017 2.686137 11 H 2.686781 3.680310 3.029306 2.446040 3.408926 12 H 2.686061 3.679831 2.445353 3.028092 2.686892 13 C 2.464663 2.686159 3.408723 2.686239 2.464838 14 H 2.686005 2.445176 3.679729 3.028179 2.686791 15 H 2.686707 3.029084 3.680293 2.446033 3.408914 16 H 3.408695 3.679613 4.232145 3.680029 2.686140 17 N 1.509337 2.128863 2.128874 2.128862 1.509345 6 7 8 9 10 6 H 0.000000 7 H 1.786489 0.000000 8 H 1.786461 1.786476 0.000000 9 C 3.408923 2.686254 2.686673 0.000000 10 H 3.679817 2.445259 3.028545 1.090164 0.000000 11 H 4.232422 3.679759 3.680492 1.090181 1.786451 12 H 3.680531 3.029137 2.446529 1.090173 1.786467 13 C 2.686358 2.686542 3.408920 2.464862 2.686860 14 H 2.446083 3.029481 3.680288 3.408912 3.680577 15 H 3.680231 3.679983 4.232422 2.686220 3.028928 16 H 3.028109 2.445585 3.679972 2.686832 2.446660 17 N 2.128993 2.128795 2.129001 1.509367 2.128887 11 12 13 14 15 11 H 0.000000 12 H 1.786451 0.000000 13 C 2.686183 3.408932 0.000000 14 H 3.679759 4.232393 1.090176 0.000000 15 H 2.445244 3.679773 1.090175 1.786470 0.000000 16 H 3.028836 3.680588 1.090166 1.786464 1.786472 17 N 2.129023 2.129010 1.509367 2.128975 2.129019 16 17 16 H 0.000000 17 N 2.128881 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 0.100085 0.017738 -1.505846 2 1 0 1.124733 -0.217692 -1.794268 3 1 0 -0.583496 -0.727095 -1.913833 4 1 0 -0.170754 1.010465 -1.865904 5 6 0 0.372502 -1.369840 0.512830 6 1 0 1.395095 -1.594572 0.209041 7 1 0 0.296771 -1.372148 1.600355 8 1 0 -0.312979 -2.104004 0.089035 9 6 0 -1.414706 0.324739 0.414025 10 1 0 -1.476539 0.308640 1.502315 11 1 0 -1.673583 1.315404 0.039779 12 1 0 -2.086779 -0.421909 -0.009429 13 6 0 0.942130 1.027364 0.578903 14 1 0 1.960148 0.784472 0.273734 15 1 0 0.664508 2.012409 0.203279 16 1 0 0.862884 1.006107 1.665978 17 7 0 -0.000011 -0.000013 0.000064 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6179147 4.6178525 4.6174028 ********************************************************************** 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 -- -14.64881 -10.41434 -10.41434 -10.41434 -10.41432 Alpha occ. eigenvalues -- -1.19650 -0.92558 -0.92557 -0.92556 -0.80747 Alpha occ. eigenvalues -- -0.69899 -0.69898 -0.69897 -0.62246 -0.62246 Alpha occ. eigenvalues -- -0.58034 -0.58033 -0.58033 -0.57936 -0.57936 Alpha occ. eigenvalues -- -0.57933 Alpha virt. eigenvalues -- -0.13300 -0.06861 -0.06663 -0.06662 -0.06662 Alpha virt. eigenvalues -- -0.02630 -0.02630 -0.02630 -0.01164 -0.01163 Alpha virt. eigenvalues -- -0.00424 -0.00424 -0.00423 0.03885 0.03887 Alpha virt. eigenvalues -- 0.03887 0.29165 0.29165 0.29165 0.29681 Alpha virt. eigenvalues -- 0.29681 0.37135 0.44843 0.44848 0.44848 Alpha virt. eigenvalues -- 0.54823 0.54824 0.54825 0.62480 0.62481 Alpha virt. eigenvalues -- 0.62484 0.67850 0.67852 0.67853 0.67970 Alpha virt. eigenvalues -- 0.73003 0.73114 0.73121 0.73121 0.73824 Alpha virt. eigenvalues -- 0.73824 0.77914 0.77915 0.77915 1.03590 Alpha virt. eigenvalues -- 1.03591 1.27493 1.27495 1.27502 1.30282 Alpha virt. eigenvalues -- 1.30287 1.30288 1.58823 1.61882 1.61884 Alpha virt. eigenvalues -- 1.61886 1.63896 1.63898 1.69273 1.69274 Alpha virt. eigenvalues -- 1.69282 1.82227 1.82228 1.82229 1.83662 Alpha virt. eigenvalues -- 1.86861 1.86861 1.86862 1.90598 1.91322 Alpha virt. eigenvalues -- 1.91323 1.91325 1.92370 1.92370 2.10495 Alpha virt. eigenvalues -- 2.10496 2.10496 2.21812 2.21818 2.21819 Alpha virt. eigenvalues -- 2.40716 2.40718 2.44138 2.44144 2.44144 Alpha virt. eigenvalues -- 2.47250 2.47843 2.47849 2.47852 2.66408 Alpha virt. eigenvalues -- 2.66408 2.66409 2.71267 2.71269 2.75279 Alpha virt. eigenvalues -- 2.75281 2.75282 2.95979 3.03754 3.03755 Alpha virt. eigenvalues -- 3.03756 3.20523 3.20523 3.20525 3.23322 Alpha virt. eigenvalues -- 3.23322 3.23329 3.32458 3.32459 3.96335 Alpha virt. eigenvalues -- 4.31134 4.33177 4.33177 4.33178 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928776 0.390121 0.390120 0.390122 -0.045946 -0.002991 2 H 0.390121 0.499911 -0.023033 -0.023036 -0.002990 0.003155 3 H 0.390120 -0.023033 0.499908 -0.023036 -0.002993 -0.000389 4 H 0.390122 -0.023036 -0.023036 0.499909 0.003864 0.000010 5 C -0.045946 -0.002990 -0.002993 0.003864 4.928732 0.390122 6 H -0.002991 0.003155 -0.000389 0.000010 0.390122 0.499882 7 H 0.003865 0.000010 0.000011 -0.000193 0.390117 -0.023035 8 H -0.002992 -0.000389 0.003157 0.000011 0.390121 -0.023043 9 C -0.045943 0.003864 -0.002994 -0.002988 -0.045920 0.003862 10 H 0.003864 -0.000192 0.000010 0.000010 -0.002993 0.000011 11 H -0.002990 0.000010 -0.000388 0.003153 0.003861 -0.000192 12 H -0.002993 0.000011 0.003158 -0.000390 -0.002986 0.000010 13 C -0.045947 -0.002995 0.003864 -0.002988 -0.045926 -0.002987 14 H -0.002994 0.003159 0.000011 -0.000390 -0.002989 0.003153 15 H -0.002990 -0.000388 0.000010 0.003153 0.003861 0.000011 16 H 0.003864 0.000011 -0.000192 0.000010 -0.002989 -0.000390 17 N 0.240690 -0.028844 -0.028842 -0.028846 0.240714 -0.028832 7 8 9 10 11 12 1 C 0.003865 -0.002992 -0.045943 0.003864 -0.002990 -0.002993 2 H 0.000010 -0.000389 0.003864 -0.000192 0.000010 0.000011 3 H 0.000011 0.003157 -0.002994 0.000010 -0.000388 0.003158 4 H -0.000193 0.000011 -0.002988 0.000010 0.003153 -0.000390 5 C 0.390117 0.390121 -0.045920 -0.002993 0.003861 -0.002986 6 H -0.023035 -0.023043 0.003862 0.000011 -0.000192 0.000010 7 H 0.499912 -0.023036 -0.002994 0.003159 0.000011 -0.000388 8 H -0.023036 0.499881 -0.002985 -0.000389 0.000010 0.003150 9 C -0.002994 -0.002985 4.928735 0.390116 0.390119 0.390121 10 H 0.003159 -0.000389 0.390116 0.499905 -0.023039 -0.023037 11 H 0.000011 0.000010 0.390119 -0.023039 0.499886 -0.023041 12 H -0.000388 0.003150 0.390121 -0.023037 -0.023041 0.499881 13 C -0.002993 0.003862 -0.045924 -0.002985 -0.002994 0.003862 14 H -0.000388 0.000010 0.003862 0.000010 0.000011 -0.000192 15 H 0.000010 -0.000192 -0.002993 -0.000389 0.003158 0.000011 16 H 0.003158 0.000011 -0.002985 0.003151 -0.000389 0.000010 17 N -0.028847 -0.028831 0.240716 -0.028842 -0.028827 -0.028831 13 14 15 16 17 1 C -0.045947 -0.002994 -0.002990 0.003864 0.240690 2 H -0.002995 0.003159 -0.000388 0.000011 -0.028844 3 H 0.003864 0.000011 0.000010 -0.000192 -0.028842 4 H -0.002988 -0.000390 0.003153 0.000010 -0.028846 5 C -0.045926 -0.002989 0.003861 -0.002989 0.240714 6 H -0.002987 0.003153 0.000011 -0.000390 -0.028832 7 H -0.002993 -0.000388 0.000010 0.003158 -0.028847 8 H 0.003862 0.000010 -0.000192 0.000011 -0.028831 9 C -0.045924 0.003862 -0.002993 -0.002985 0.240716 10 H -0.002985 0.000010 -0.000389 0.003151 -0.028842 11 H -0.002994 0.000011 0.003158 -0.000389 -0.028827 12 H 0.003862 -0.000192 0.000011 0.000010 -0.028831 13 C 4.928749 0.390121 0.390121 0.390116 0.240713 14 H 0.390121 0.499888 -0.023039 -0.023038 -0.028832 15 H 0.390121 -0.023039 0.499878 -0.023037 -0.028828 16 H 0.390116 -0.023038 -0.023037 0.499904 -0.028844 17 N 0.240713 -0.028832 -0.028828 -0.028844 6.780170 Mulliken charges: 1 1 C -0.195638 2 H 0.181618 3 H 0.181619 4 H 0.181622 5 C -0.195662 6 H 0.181643 7 H 0.181621 8 H 0.181644 9 C -0.195668 10 H 0.181629 11 H 0.181641 12 H 0.181645 13 C -0.195668 14 H 0.181639 15 H 0.181644 16 H 0.181630 17 N -0.396958 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349221 5 C 0.349246 9 C 0.349246 13 C 0.349244 17 N -0.396958 Electronic spatial extent (au): = 447.1031 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0001 Z= 0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.8364 YY= -25.8366 ZZ= -25.8401 XY= -0.0001 XZ= 0.0001 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0013 YY= 0.0011 ZZ= -0.0024 XY= -0.0001 XZ= 0.0001 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.7254 YYY= -0.5400 ZZZ= -1.1214 XYY= 0.5762 XXY= 0.5133 XXZ= 0.5207 XZZ= 0.1481 YZZ= 0.0273 YYZ= 0.6030 XYZ= 0.0390 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -170.6904 YYYY= -171.3708 ZZZZ= -168.4298 XXXY= -0.5435 XXXZ= -2.7526 YYYX= 0.0603 YYYZ= -2.8008 ZZZX= -0.8663 ZZZY= -0.0994 XXYY= -57.7118 XXZZ= -60.6446 YYZZ= -59.9597 XXYZ= 2.9023 YYXZ= 3.6200 ZZXY= 0.4828 N-N= 2.130952638711D+02 E-N=-9.116510342396D+02 KE= 2.120122666333D+02 1|1| IMPERIAL COLLEGE-SKCH-135-031|FOpt|RB3LYP|6-31G(d,p)|C4H12N1(1+)| LD2416|09-May-2019|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity in tegral=grid=ultrafine||Title Card Required||1,1|C,0.9867372864,0.06181 67802,-0.0016965636|H,1.3396724724,-0.9696650885,-0.001589849|H,1.3387 302157,0.577129988,-0.8956010028|H,1.3406805992,0.5779649422,0.8909487 892|C,-1.0269715216,-0.6501870185,-1.2316008596|H,-0.6587041149,-1.676 2352881,-1.2219957835|H,-2.1170655058,-0.644380741,-1.2209782257|H,-0. 659196861,-0.1295693129,-2.1160123641|C,-1.0255989205,1.4849283382,-0. 0000347956|H,-2.1157074766,1.4739886796,0.000414475|H,-0.6567307429,1. 989862865,0.8929779395|H,-0.6574317683,1.9896047071,-0.8934733754|C,-1 .0242165,-0.6492197968,1.233235327|H,-0.6551093724,-1.6749686893,1.224 0838105|H,-0.6552927016,-0.1273140681,2.1164068342|H,-2.1143377159,-0. 6443835317,1.2246050445|N,-0.5225989522,0.0618398246,-0.0000375607||Ve rsion=EM64W-G09RevD.01|State=1-A|HF=-214.1812748|RMSD=9.722e-009|RMSF= 2.291e-005|Dipole=-0.0000302,0.0000175,0.0000183|Quadrupole=-0.0017736 ,0.0009653,0.0008083,-0.0001408,-0.0001025,-0.0000051|PG=C01 [X(C4H12N 1)]||@ IF YOU PERCEIVE THAT THERE ARE FOUR POSSIBLE WAYS IN WHICH A PROCEDURE CAN GO WRONG AND CIRCUMVENT THESE, THEN A FIFTH WAY WILL DEVELOP. -- MURPHY'S TWELFTH LAW Job cpu time: 0 days 0 hours 2 minutes 32.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu May 09 14:44:22 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: "\\icnas1.cc.ic.ac.uk\ld2416\3rd year comp labs\[N(CH3)4_opt+freq.chk" ------------------- Title Card Required ------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.9867372864,0.0618167802,-0.0016965636 H,0,1.3396724724,-0.9696650885,-0.001589849 H,0,1.3387302157,0.577129988,-0.8956010028 H,0,1.3406805992,0.5779649422,0.8909487892 C,0,-1.0269715216,-0.6501870185,-1.2316008596 H,0,-0.6587041149,-1.6762352881,-1.2219957835 H,0,-2.1170655058,-0.644380741,-1.2209782257 H,0,-0.659196861,-0.1295693129,-2.1160123641 C,0,-1.0255989205,1.4849283382,-0.0000347956 H,0,-2.1157074766,1.4739886796,0.000414475 H,0,-0.6567307429,1.989862865,0.8929779395 H,0,-0.6574317683,1.9896047071,-0.8934733754 C,0,-1.0242165,-0.6492197968,1.233235327 H,0,-0.6551093724,-1.6749686893,1.2240838105 H,0,-0.6552927016,-0.1273140681,2.1164068342 H,0,-2.1143377159,-0.6443835317,1.2246050445 N,0,-0.5225989522,0.0618398246,-0.0000375607 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) 1.5093 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) 1.5093 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) 1.5094 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) 1.5094 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 110.0464 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 110.0456 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 108.8899 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 110.0453 calculate D2E/DX2 analytically ! ! A5 A(3,1,17) 108.8909 calculate D2E/DX2 analytically ! ! A6 A(4,1,17) 108.8903 calculate D2E/DX2 analytically ! ! A7 A(6,5,7) 110.0421 calculate D2E/DX2 analytically ! ! A8 A(6,5,8) 110.0384 calculate D2E/DX2 analytically ! ! A9 A(6,5,17) 108.9003 calculate D2E/DX2 analytically ! ! A10 A(7,5,8) 110.0411 calculate D2E/DX2 analytically ! ! A11 A(7,5,17) 108.8858 calculate D2E/DX2 analytically ! ! A12 A(8,5,17) 108.9011 calculate D2E/DX2 analytically ! ! A13 A(10,9,11) 110.0383 calculate D2E/DX2 analytically ! ! A14 A(10,9,12) 110.0403 calculate D2E/DX2 analytically ! ! A15 A(10,9,17) 108.8913 calculate D2E/DX2 analytically ! ! A16 A(11,9,12) 110.0376 calculate D2E/DX2 analytically ! ! A17 A(11,9,17) 108.901 calculate D2E/DX2 analytically ! ! A18 A(12,9,17) 108.9004 calculate D2E/DX2 analytically ! ! A19 A(14,13,15) 110.0395 calculate D2E/DX2 analytically ! ! A20 A(14,13,16) 110.0396 calculate D2E/DX2 analytically ! ! A21 A(14,13,17) 108.8975 calculate D2E/DX2 analytically ! ! A22 A(15,13,16) 110.0404 calculate D2E/DX2 analytically ! ! A23 A(15,13,17) 108.9011 calculate D2E/DX2 analytically ! ! A24 A(16,13,17) 108.8907 calculate D2E/DX2 analytically ! ! A25 A(1,17,5) 109.4669 calculate D2E/DX2 analytically ! ! A26 A(1,17,9) 109.4672 calculate D2E/DX2 analytically ! ! A27 A(1,17,13) 109.4648 calculate D2E/DX2 analytically ! ! A28 A(5,17,9) 109.4764 calculate D2E/DX2 analytically ! ! A29 A(5,17,13) 109.4758 calculate D2E/DX2 analytically ! ! A30 A(9,17,13) 109.4762 calculate D2E/DX2 analytically ! ! D1 D(2,1,17,5) -60.0041 calculate D2E/DX2 analytically ! ! D2 D(2,1,17,9) 179.9947 calculate D2E/DX2 analytically ! ! D3 D(2,1,17,13) 59.995 calculate D2E/DX2 analytically ! ! D4 D(3,1,17,5) 59.9968 calculate D2E/DX2 analytically ! ! D5 D(3,1,17,9) -60.0045 calculate D2E/DX2 analytically ! ! D6 D(3,1,17,13) 179.9958 calculate D2E/DX2 analytically ! ! D7 D(4,1,17,5) 179.9965 calculate D2E/DX2 analytically ! ! D8 D(4,1,17,9) 59.9952 calculate D2E/DX2 analytically ! ! D9 D(4,1,17,13) -60.0045 calculate D2E/DX2 analytically ! ! D10 D(6,5,17,1) 60.0177 calculate D2E/DX2 analytically ! ! D11 D(6,5,17,9) -179.9867 calculate D2E/DX2 analytically ! ! D12 D(6,5,17,13) -59.9745 calculate D2E/DX2 analytically ! ! D13 D(7,5,17,1) -179.9835 calculate D2E/DX2 analytically ! ! D14 D(7,5,17,9) -59.9879 calculate D2E/DX2 analytically ! ! D15 D(7,5,17,13) 60.0242 calculate D2E/DX2 analytically ! ! D16 D(8,5,17,1) -59.9855 calculate D2E/DX2 analytically ! ! D17 D(8,5,17,9) 60.01 calculate D2E/DX2 analytically ! ! D18 D(8,5,17,13) -179.9778 calculate D2E/DX2 analytically ! ! D19 D(10,9,17,1) 179.9582 calculate D2E/DX2 analytically ! ! D20 D(10,9,17,5) 59.9627 calculate D2E/DX2 analytically ! ! D21 D(10,9,17,13) -60.0492 calculate D2E/DX2 analytically ! ! D22 D(11,9,17,1) -60.044 calculate D2E/DX2 analytically ! ! D23 D(11,9,17,5) 179.9606 calculate D2E/DX2 analytically ! ! D24 D(11,9,17,13) 59.9486 calculate D2E/DX2 analytically ! ! D25 D(12,9,17,1) 59.9583 calculate D2E/DX2 analytically ! ! D26 D(12,9,17,5) -60.0371 calculate D2E/DX2 analytically ! ! D27 D(12,9,17,13) 179.951 calculate D2E/DX2 analytically ! ! D28 D(14,13,17,1) -59.9621 calculate D2E/DX2 analytically ! ! D29 D(14,13,17,5) 60.0314 calculate D2E/DX2 analytically ! ! D30 D(14,13,17,9) -179.9563 calculate D2E/DX2 analytically ! ! D31 D(15,13,17,1) 60.0408 calculate D2E/DX2 analytically ! ! D32 D(15,13,17,5) -179.9656 calculate D2E/DX2 analytically ! ! D33 D(15,13,17,9) -59.9533 calculate D2E/DX2 analytically ! ! D34 D(16,13,17,1) -179.9591 calculate D2E/DX2 analytically ! ! D35 D(16,13,17,5) -59.9655 calculate D2E/DX2 analytically ! ! D36 D(16,13,17,9) 60.0468 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 0.986737 0.061817 -0.001697 2 1 0 1.339672 -0.969665 -0.001590 3 1 0 1.338730 0.577130 -0.895601 4 1 0 1.340681 0.577965 0.890949 5 6 0 -1.026972 -0.650187 -1.231601 6 1 0 -0.658704 -1.676235 -1.221996 7 1 0 -2.117066 -0.644381 -1.220978 8 1 0 -0.659197 -0.129569 -2.116012 9 6 0 -1.025599 1.484928 -0.000035 10 1 0 -2.115707 1.473989 0.000414 11 1 0 -0.656731 1.989863 0.892978 12 1 0 -0.657432 1.989605 -0.893473 13 6 0 -1.024217 -0.649220 1.233235 14 1 0 -0.655109 -1.674969 1.224084 15 1 0 -0.655293 -0.127314 2.116407 16 1 0 -2.114338 -0.644384 1.224605 17 7 0 -0.522599 0.061840 -0.000038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090192 0.000000 3 H 1.090189 1.786570 0.000000 4 H 1.090184 1.786557 1.786551 0.000000 5 C 2.464678 2.686261 2.686214 3.408717 0.000000 6 H 2.686528 2.445842 3.028850 3.680148 1.090178 7 H 3.408659 3.679912 3.679740 4.232065 1.090161 8 H 2.686272 3.028535 2.445514 3.679936 1.090176 9 C 2.464700 3.408745 2.686297 2.686208 2.464848 10 H 3.408724 4.232151 3.679720 3.680017 2.686137 11 H 2.686781 3.680310 3.029306 2.446040 3.408926 12 H 2.686061 3.679831 2.445353 3.028092 2.686892 13 C 2.464663 2.686159 3.408723 2.686239 2.464838 14 H 2.686005 2.445176 3.679729 3.028179 2.686791 15 H 2.686707 3.029084 3.680293 2.446033 3.408914 16 H 3.408695 3.679613 4.232145 3.680029 2.686140 17 N 1.509337 2.128863 2.128874 2.128862 1.509345 6 7 8 9 10 6 H 0.000000 7 H 1.786489 0.000000 8 H 1.786461 1.786476 0.000000 9 C 3.408923 2.686254 2.686673 0.000000 10 H 3.679817 2.445259 3.028545 1.090164 0.000000 11 H 4.232422 3.679759 3.680492 1.090181 1.786451 12 H 3.680531 3.029137 2.446529 1.090173 1.786467 13 C 2.686358 2.686542 3.408920 2.464862 2.686860 14 H 2.446083 3.029481 3.680288 3.408912 3.680577 15 H 3.680231 3.679983 4.232422 2.686220 3.028928 16 H 3.028109 2.445585 3.679972 2.686832 2.446660 17 N 2.128993 2.128795 2.129001 1.509367 2.128887 11 12 13 14 15 11 H 0.000000 12 H 1.786451 0.000000 13 C 2.686183 3.408932 0.000000 14 H 3.679759 4.232393 1.090176 0.000000 15 H 2.445244 3.679773 1.090175 1.786470 0.000000 16 H 3.028836 3.680588 1.090166 1.786464 1.786472 17 N 2.129023 2.129010 1.509367 2.128975 2.129019 16 17 16 H 0.000000 17 N 2.128881 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 0.100085 0.017738 -1.505846 2 1 0 1.124733 -0.217692 -1.794268 3 1 0 -0.583496 -0.727095 -1.913833 4 1 0 -0.170754 1.010465 -1.865904 5 6 0 0.372502 -1.369840 0.512830 6 1 0 1.395095 -1.594572 0.209041 7 1 0 0.296771 -1.372148 1.600355 8 1 0 -0.312979 -2.104004 0.089035 9 6 0 -1.414706 0.324739 0.414025 10 1 0 -1.476539 0.308640 1.502315 11 1 0 -1.673583 1.315404 0.039779 12 1 0 -2.086779 -0.421909 -0.009429 13 6 0 0.942130 1.027364 0.578903 14 1 0 1.960148 0.784472 0.273734 15 1 0 0.664508 2.012409 0.203279 16 1 0 0.862884 1.006107 1.665978 17 7 0 -0.000011 -0.000013 0.000064 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6179147 4.6178525 4.6174028 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 213.0952638711 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= 6.01D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ld2416\3rd year comp labs\[N(CH3)4_opt+freq.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) = -214.181274761 A.U. after 1 cycles NFock= 1 Conv=0.59D-08 -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 2.21D+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= 7.42D-01 1.89D-01. 51 vectors produced by pass 2 Test12= 4.43D-15 1.85D-09 XBig12= 2.63D-03 9.76D-03. 51 vectors produced by pass 3 Test12= 4.43D-15 1.85D-09 XBig12= 2.53D-06 2.83D-04. 51 vectors produced by pass 4 Test12= 4.43D-15 1.85D-09 XBig12= 1.23D-09 6.35D-06. 10 vectors produced by pass 5 Test12= 4.43D-15 1.85D-09 XBig12= 5.41D-13 1.31D-07. 3 vectors produced by pass 6 Test12= 4.43D-15 1.85D-09 XBig12= 1.89D-16 2.51D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 268 with 54 vectors. Isotropic polarizability for W= 0.000000 47.61 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 -- -14.64881 -10.41434 -10.41434 -10.41434 -10.41432 Alpha occ. eigenvalues -- -1.19650 -0.92558 -0.92557 -0.92556 -0.80747 Alpha occ. eigenvalues -- -0.69899 -0.69898 -0.69897 -0.62246 -0.62246 Alpha occ. eigenvalues -- -0.58034 -0.58033 -0.58033 -0.57936 -0.57936 Alpha occ. eigenvalues -- -0.57933 Alpha virt. eigenvalues -- -0.13300 -0.06861 -0.06663 -0.06662 -0.06662 Alpha virt. eigenvalues -- -0.02630 -0.02630 -0.02630 -0.01164 -0.01163 Alpha virt. eigenvalues -- -0.00424 -0.00424 -0.00423 0.03885 0.03887 Alpha virt. eigenvalues -- 0.03887 0.29165 0.29165 0.29165 0.29681 Alpha virt. eigenvalues -- 0.29681 0.37135 0.44843 0.44848 0.44848 Alpha virt. eigenvalues -- 0.54823 0.54824 0.54825 0.62480 0.62481 Alpha virt. eigenvalues -- 0.62484 0.67850 0.67852 0.67853 0.67970 Alpha virt. eigenvalues -- 0.73003 0.73114 0.73121 0.73121 0.73824 Alpha virt. eigenvalues -- 0.73824 0.77914 0.77915 0.77915 1.03590 Alpha virt. eigenvalues -- 1.03591 1.27493 1.27495 1.27502 1.30282 Alpha virt. eigenvalues -- 1.30287 1.30288 1.58823 1.61882 1.61884 Alpha virt. eigenvalues -- 1.61886 1.63896 1.63898 1.69273 1.69274 Alpha virt. eigenvalues -- 1.69282 1.82227 1.82228 1.82229 1.83662 Alpha virt. eigenvalues -- 1.86861 1.86861 1.86862 1.90598 1.91322 Alpha virt. eigenvalues -- 1.91323 1.91325 1.92370 1.92370 2.10495 Alpha virt. eigenvalues -- 2.10496 2.10496 2.21812 2.21818 2.21819 Alpha virt. eigenvalues -- 2.40716 2.40718 2.44138 2.44144 2.44144 Alpha virt. eigenvalues -- 2.47250 2.47843 2.47849 2.47852 2.66408 Alpha virt. eigenvalues -- 2.66408 2.66409 2.71267 2.71269 2.75279 Alpha virt. eigenvalues -- 2.75281 2.75282 2.95979 3.03754 3.03755 Alpha virt. eigenvalues -- 3.03756 3.20523 3.20523 3.20525 3.23322 Alpha virt. eigenvalues -- 3.23322 3.23329 3.32458 3.32459 3.96335 Alpha virt. eigenvalues -- 4.31133 4.33177 4.33177 4.33178 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928778 0.390121 0.390120 0.390122 -0.045946 -0.002991 2 H 0.390121 0.499911 -0.023033 -0.023036 -0.002990 0.003155 3 H 0.390120 -0.023033 0.499908 -0.023036 -0.002993 -0.000389 4 H 0.390122 -0.023036 -0.023036 0.499909 0.003864 0.000010 5 C -0.045946 -0.002990 -0.002993 0.003864 4.928732 0.390122 6 H -0.002991 0.003155 -0.000389 0.000010 0.390122 0.499882 7 H 0.003865 0.000010 0.000011 -0.000193 0.390117 -0.023035 8 H -0.002992 -0.000389 0.003157 0.000011 0.390121 -0.023043 9 C -0.045943 0.003864 -0.002994 -0.002988 -0.045920 0.003862 10 H 0.003864 -0.000192 0.000010 0.000010 -0.002993 0.000011 11 H -0.002990 0.000010 -0.000388 0.003153 0.003861 -0.000192 12 H -0.002993 0.000011 0.003158 -0.000390 -0.002986 0.000010 13 C -0.045947 -0.002995 0.003864 -0.002988 -0.045926 -0.002987 14 H -0.002994 0.003159 0.000011 -0.000390 -0.002989 0.003153 15 H -0.002990 -0.000388 0.000010 0.003153 0.003861 0.000011 16 H 0.003864 0.000011 -0.000192 0.000010 -0.002989 -0.000390 17 N 0.240690 -0.028844 -0.028842 -0.028846 0.240714 -0.028832 7 8 9 10 11 12 1 C 0.003865 -0.002992 -0.045943 0.003864 -0.002990 -0.002993 2 H 0.000010 -0.000389 0.003864 -0.000192 0.000010 0.000011 3 H 0.000011 0.003157 -0.002994 0.000010 -0.000388 0.003158 4 H -0.000193 0.000011 -0.002988 0.000010 0.003153 -0.000390 5 C 0.390117 0.390121 -0.045920 -0.002993 0.003861 -0.002986 6 H -0.023035 -0.023043 0.003862 0.000011 -0.000192 0.000010 7 H 0.499912 -0.023036 -0.002994 0.003159 0.000011 -0.000388 8 H -0.023036 0.499881 -0.002985 -0.000389 0.000010 0.003150 9 C -0.002994 -0.002985 4.928735 0.390116 0.390119 0.390121 10 H 0.003159 -0.000389 0.390116 0.499905 -0.023039 -0.023037 11 H 0.000011 0.000010 0.390119 -0.023039 0.499886 -0.023041 12 H -0.000388 0.003150 0.390121 -0.023037 -0.023041 0.499881 13 C -0.002993 0.003862 -0.045924 -0.002985 -0.002994 0.003862 14 H -0.000388 0.000010 0.003862 0.000010 0.000011 -0.000192 15 H 0.000010 -0.000192 -0.002993 -0.000389 0.003158 0.000011 16 H 0.003158 0.000011 -0.002985 0.003151 -0.000389 0.000010 17 N -0.028847 -0.028831 0.240716 -0.028842 -0.028827 -0.028831 13 14 15 16 17 1 C -0.045947 -0.002994 -0.002990 0.003864 0.240690 2 H -0.002995 0.003159 -0.000388 0.000011 -0.028844 3 H 0.003864 0.000011 0.000010 -0.000192 -0.028842 4 H -0.002988 -0.000390 0.003153 0.000010 -0.028846 5 C -0.045926 -0.002989 0.003861 -0.002989 0.240714 6 H -0.002987 0.003153 0.000011 -0.000390 -0.028832 7 H -0.002993 -0.000388 0.000010 0.003158 -0.028847 8 H 0.003862 0.000010 -0.000192 0.000011 -0.028831 9 C -0.045924 0.003862 -0.002993 -0.002985 0.240716 10 H -0.002985 0.000010 -0.000389 0.003151 -0.028842 11 H -0.002994 0.000011 0.003158 -0.000389 -0.028827 12 H 0.003862 -0.000192 0.000011 0.000010 -0.028831 13 C 4.928749 0.390121 0.390121 0.390116 0.240713 14 H 0.390121 0.499888 -0.023039 -0.023038 -0.028832 15 H 0.390121 -0.023039 0.499877 -0.023037 -0.028828 16 H 0.390116 -0.023038 -0.023037 0.499904 -0.028844 17 N 0.240713 -0.028832 -0.028828 -0.028844 6.780169 Mulliken charges: 1 1 C -0.195640 2 H 0.181618 3 H 0.181619 4 H 0.181623 5 C -0.195662 6 H 0.181643 7 H 0.181621 8 H 0.181645 9 C -0.195669 10 H 0.181629 11 H 0.181641 12 H 0.181645 13 C -0.195669 14 H 0.181639 15 H 0.181644 16 H 0.181630 17 N -0.396957 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349221 5 C 0.349246 9 C 0.349246 13 C 0.349244 17 N -0.396957 APT charges: 1 1 C 0.190863 2 H 0.049958 3 H 0.049957 4 H 0.049962 5 C 0.190804 6 H 0.049981 7 H 0.049949 8 H 0.049981 9 C 0.190804 10 H 0.049953 11 H 0.049971 12 H 0.049975 13 C 0.190826 14 H 0.049974 15 H 0.049980 16 H 0.049962 17 N -0.362900 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.340740 5 C 0.340715 9 C 0.340703 13 C 0.340742 17 N -0.362900 Electronic spatial extent (au): = 447.1031 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0001 Z= 0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.8364 YY= -25.8366 ZZ= -25.8401 XY= -0.0001 XZ= 0.0001 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0013 YY= 0.0011 ZZ= -0.0024 XY= -0.0001 XZ= 0.0001 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.7254 YYY= -0.5400 ZZZ= -1.1214 XYY= 0.5762 XXY= 0.5133 XXZ= 0.5206 XZZ= 0.1481 YZZ= 0.0273 YYZ= 0.6030 XYZ= 0.0390 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -170.6903 YYYY= -171.3708 ZZZZ= -168.4297 XXXY= -0.5435 XXXZ= -2.7526 YYYX= 0.0603 YYYZ= -2.8008 ZZZX= -0.8663 ZZZY= -0.0994 XXYY= -57.7118 XXZZ= -60.6446 YYZZ= -59.9596 XXYZ= 2.9023 YYXZ= 3.6200 ZZXY= 0.4828 N-N= 2.130952638711D+02 E-N=-9.116510481108D+02 KE= 2.120122711497D+02 Exact polarizability: 47.614 0.000 47.613 0.000 0.000 47.610 Approx polarizability: 63.537 0.000 63.537 0.000 0.001 63.532 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 --- -6.3911 -0.0007 0.0004 0.0007 5.6696 13.0278 Low frequencies --- 183.4640 288.7956 289.3857 Diagonal vibrational polarizability: 1.3996722 1.3999797 1.4005369 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 -- 183.4639 288.7954 289.3856 Red. masses -- 1.0078 1.0331 1.0331 Frc consts -- 0.0200 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 0.01 0.03 0.00 -0.03 0.01 0.00 2 1 0.07 0.28 0.01 0.03 0.14 0.00 -0.05 -0.05 -0.03 3 1 0.21 -0.20 0.01 0.09 -0.04 -0.01 -0.08 0.05 0.01 4 1 -0.27 -0.08 -0.02 -0.09 0.00 0.01 0.02 0.03 0.01 5 6 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.01 0.00 -0.01 6 1 -0.10 -0.12 -0.25 -0.08 -0.09 -0.20 0.14 0.16 0.30 7 1 0.28 0.08 0.02 0.18 0.03 -0.01 -0.34 -0.12 -0.04 8 1 -0.18 0.04 0.23 -0.13 0.03 0.12 0.25 -0.05 -0.31 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.03 10 1 -0.07 -0.28 -0.01 0.11 0.47 0.01 0.03 -0.02 0.03 11 1 0.10 0.12 0.24 -0.17 -0.21 -0.42 0.00 0.00 0.04 12 1 -0.03 0.16 -0.24 0.06 -0.28 0.40 0.00 0.00 0.03 13 6 0.00 0.00 0.00 0.00 -0.01 0.02 0.01 0.00 -0.01 14 1 0.03 -0.16 0.24 0.02 -0.12 0.19 0.05 -0.25 0.33 15 1 0.18 -0.04 -0.22 0.13 -0.03 -0.11 0.27 -0.05 -0.35 16 1 -0.21 0.20 -0.01 -0.15 0.10 0.01 -0.29 0.30 -0.03 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 -- 289.5622 360.9881 361.1006 Red. masses -- 1.0331 2.3451 2.3455 Frc consts -- 0.0510 0.1800 0.1802 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.14 -0.10 0.01 0.10 0.14 0.01 2 1 0.11 0.46 0.01 0.18 -0.14 0.18 0.13 0.20 0.08 3 1 0.34 -0.34 0.02 0.20 -0.14 -0.02 0.15 0.20 -0.16 4 1 -0.47 -0.14 -0.04 0.21 -0.13 -0.13 0.13 0.19 0.12 5 6 -0.02 -0.01 0.00 -0.08 -0.07 -0.13 -0.15 -0.01 0.09 6 1 0.06 0.08 0.22 -0.11 -0.13 -0.18 -0.16 -0.17 0.19 7 1 -0.28 -0.08 -0.02 -0.08 -0.23 -0.14 -0.23 0.09 0.09 8 1 0.12 -0.03 -0.20 -0.15 0.05 -0.24 -0.22 0.05 0.11 9 6 0.01 0.03 0.00 0.06 0.05 0.16 -0.02 -0.16 0.06 10 1 0.03 0.10 0.01 0.23 0.03 0.17 0.03 -0.24 0.06 11 1 0.00 0.01 -0.05 0.05 0.07 0.23 -0.19 -0.18 0.12 12 1 0.00 0.00 0.06 -0.05 0.09 0.25 0.08 -0.25 0.05 13 6 0.02 -0.02 -0.01 -0.12 0.13 -0.03 0.07 0.03 -0.16 14 1 0.00 0.06 -0.15 -0.07 0.27 0.01 0.02 -0.04 -0.26 15 1 -0.06 0.01 0.12 -0.26 0.06 -0.10 0.06 -0.01 -0.24 16 1 0.15 -0.13 0.00 -0.15 0.19 -0.03 0.21 0.15 -0.15 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 -- 455.7790 455.9226 455.9554 Red. masses -- 2.3653 2.3657 2.3654 Frc consts -- 0.2895 0.2897 0.2897 IR Inten -- 0.2454 0.2464 0.2464 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.09 -0.08 0.07 -0.02 0.15 0.07 -0.09 -0.10 2 1 0.14 0.17 0.05 0.12 -0.03 0.33 0.10 -0.17 0.08 3 1 0.15 0.16 -0.32 0.15 -0.03 0.05 0.11 -0.17 -0.04 4 1 0.14 0.16 0.07 0.15 -0.03 0.06 0.13 -0.15 -0.32 5 6 0.10 -0.01 0.10 0.09 0.00 -0.10 -0.02 0.19 -0.04 6 1 0.14 0.14 0.12 0.09 0.22 -0.26 -0.01 0.22 -0.01 7 1 0.13 0.18 0.10 0.22 -0.21 -0.09 -0.01 0.24 -0.04 8 1 0.22 -0.21 0.24 0.17 -0.04 -0.16 0.03 0.11 0.02 9 6 -0.01 0.11 0.08 -0.18 0.05 -0.01 -0.07 -0.06 0.11 10 1 0.17 0.16 0.09 -0.30 0.08 -0.02 0.12 -0.18 0.12 11 1 0.15 0.16 0.11 -0.11 0.04 -0.09 -0.28 -0.07 0.24 12 1 -0.22 0.23 0.20 -0.13 0.04 -0.08 -0.02 -0.15 0.17 13 6 -0.13 -0.13 -0.07 0.07 -0.03 -0.10 0.06 -0.09 0.07 14 1 -0.12 -0.11 -0.04 -0.02 -0.22 -0.27 0.03 -0.25 0.09 15 1 -0.12 -0.13 -0.05 0.16 -0.04 -0.18 0.27 0.03 0.23 16 1 -0.14 -0.14 -0.07 0.28 0.10 -0.09 0.01 -0.27 0.07 17 7 -0.08 -0.10 -0.07 -0.10 0.02 0.10 -0.06 0.11 -0.08 10 11 12 A A A Frequencies -- 736.0709 940.0677 940.1159 Red. masses -- 4.0015 2.6862 2.6846 Frc consts -- 1.2774 1.3987 1.3980 IR Inten -- 0.0000 21.8428 21.8362 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.26 -0.05 -0.04 0.12 0.00 0.03 0.19 2 1 -0.02 0.00 0.24 0.02 0.07 0.29 -0.05 -0.07 0.13 3 1 -0.01 0.00 0.25 0.08 0.05 -0.26 -0.01 -0.04 0.34 4 1 -0.01 -0.01 0.25 0.07 0.04 0.23 -0.01 -0.07 -0.10 5 6 -0.06 0.24 -0.09 -0.05 0.01 -0.05 0.07 -0.17 0.03 6 1 -0.07 0.22 -0.08 0.02 0.21 0.03 0.08 -0.30 0.16 7 1 -0.06 0.22 -0.09 0.02 0.29 -0.05 -0.07 0.11 0.02 8 1 -0.05 0.23 -0.08 0.14 -0.31 0.18 -0.03 -0.12 0.10 9 6 0.24 -0.06 -0.07 0.05 -0.05 -0.06 -0.06 0.05 -0.03 10 1 0.23 -0.05 -0.08 0.33 0.01 -0.05 0.25 -0.14 -0.02 11 1 0.23 -0.06 -0.06 0.19 0.02 0.05 -0.38 0.05 0.18 12 1 0.23 -0.05 -0.06 -0.29 0.12 0.15 0.03 -0.09 0.08 13 6 -0.16 -0.18 -0.10 0.15 0.17 0.08 -0.03 -0.01 -0.07 14 1 -0.16 -0.16 -0.09 0.13 0.09 0.08 0.02 -0.03 0.12 15 1 -0.15 -0.17 -0.09 0.13 0.17 0.09 0.15 0.15 0.19 16 1 -0.15 -0.17 -0.10 0.04 0.03 0.07 -0.25 -0.32 -0.10 17 7 0.00 0.00 0.00 -0.14 -0.13 -0.14 0.04 0.14 -0.18 13 14 15 A A A Frequencies -- 940.3556 1076.7322 1076.8981 Red. masses -- 2.6853 1.1939 1.1940 Frc consts -- 1.3990 0.8155 0.8158 IR Inten -- 21.8063 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 -0.08 -0.03 -0.04 0.00 0.05 0.04 0.00 2 1 0.04 -0.07 0.31 0.03 0.10 0.10 -0.05 -0.10 -0.25 3 1 0.09 -0.08 -0.08 0.03 0.05 -0.27 -0.09 -0.03 0.36 4 1 0.10 -0.02 -0.36 0.07 0.05 0.18 -0.12 -0.06 -0.13 5 6 0.00 -0.13 0.08 0.06 0.03 0.03 0.03 0.00 -0.02 6 1 0.01 0.19 -0.12 -0.02 -0.31 -0.01 0.02 -0.16 0.08 7 1 0.15 -0.28 0.09 -0.11 -0.22 0.02 -0.08 0.10 -0.03 8 1 0.10 -0.18 -0.01 -0.18 0.38 -0.17 -0.06 0.06 0.03 9 6 0.21 -0.02 -0.06 -0.01 -0.04 0.02 -0.03 -0.05 -0.04 10 1 0.12 -0.07 -0.07 -0.07 0.12 0.01 0.27 0.08 -0.02 11 1 0.00 -0.06 0.00 0.26 -0.01 -0.08 0.22 0.05 0.07 12 1 0.27 -0.07 -0.06 -0.16 0.11 -0.01 -0.37 0.13 0.16 13 6 -0.05 0.03 0.02 -0.03 0.05 -0.05 -0.05 0.02 0.06 14 1 -0.19 -0.32 -0.17 -0.07 -0.22 0.06 -0.22 -0.28 -0.25 15 1 0.25 0.14 0.06 0.30 0.25 0.22 0.15 0.01 -0.12 16 1 0.17 0.02 0.03 -0.08 -0.30 -0.06 0.32 0.18 0.09 17 7 -0.18 0.14 0.06 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 1076.9990 1183.6208 1183.8483 Red. masses -- 1.1940 1.3054 1.3054 Frc consts -- 0.8160 1.0775 1.0779 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.06 0.00 0.08 0.01 0.01 -0.01 0.08 0.00 2 1 -0.01 0.12 -0.37 -0.03 -0.03 -0.35 -0.03 -0.15 0.11 3 1 -0.13 0.13 -0.04 -0.12 0.05 0.26 0.05 -0.10 0.25 4 1 -0.12 0.03 0.39 -0.16 -0.04 0.07 0.00 -0.04 -0.36 5 6 -0.03 0.01 0.06 -0.07 -0.03 -0.02 -0.03 0.02 0.07 6 1 -0.07 0.25 -0.23 0.00 0.29 -0.01 -0.08 0.18 -0.19 7 1 0.16 -0.37 0.08 0.13 0.12 -0.01 0.13 -0.33 0.09 8 1 0.08 0.05 -0.17 0.15 -0.31 0.10 0.06 0.08 -0.16 9 6 -0.01 0.03 -0.06 0.01 -0.03 0.07 -0.02 -0.07 -0.03 10 1 0.35 -0.15 -0.05 -0.33 0.13 0.06 0.14 0.12 -0.01 11 1 -0.27 0.06 0.20 0.22 -0.07 -0.18 0.28 0.02 0.02 12 1 -0.03 -0.08 0.15 0.05 0.06 -0.15 -0.33 0.13 0.09 13 6 -0.01 0.01 -0.01 -0.02 0.05 -0.06 0.06 -0.03 -0.05 14 1 -0.02 -0.05 0.00 -0.03 -0.15 0.09 0.20 0.24 0.18 15 1 0.06 0.04 0.04 0.21 0.22 0.19 -0.17 -0.05 0.07 16 1 0.00 -0.04 -0.01 -0.10 -0.27 -0.07 -0.25 -0.10 -0.07 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 -- 1305.7349 1305.7680 1305.8721 Red. masses -- 2.0683 2.0682 2.0688 Frc consts -- 2.0776 2.0776 2.0785 IR Inten -- 1.0856 1.0864 1.0863 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.03 0.06 -0.06 -0.07 0.03 -0.07 0.08 0.01 2 1 -0.05 -0.10 -0.21 0.03 0.21 0.11 -0.04 -0.16 0.29 3 1 -0.05 0.05 0.18 0.03 0.05 -0.33 0.21 -0.19 0.03 4 1 -0.16 -0.08 -0.08 0.18 0.05 0.17 0.15 0.01 -0.33 5 6 0.05 0.03 0.09 -0.06 -0.05 0.05 -0.07 0.05 0.03 6 1 -0.08 -0.16 -0.23 -0.04 0.29 -0.12 -0.08 0.16 -0.12 7 1 -0.10 -0.31 0.07 0.21 -0.05 0.07 0.18 -0.17 0.05 8 1 -0.04 0.29 -0.22 0.14 -0.14 -0.12 0.16 -0.08 -0.11 9 6 0.05 0.03 0.09 -0.04 -0.08 0.05 -0.04 0.07 0.01 10 1 -0.36 -0.03 0.06 -0.08 0.24 0.05 0.02 -0.17 0.01 11 1 -0.06 -0.13 -0.25 0.32 -0.04 -0.11 -0.16 0.02 -0.02 12 1 0.25 0.02 -0.22 -0.16 0.15 -0.14 0.18 -0.13 0.00 13 6 0.03 0.01 0.08 -0.04 -0.06 0.07 -0.08 0.07 0.02 14 1 -0.03 0.04 -0.18 -0.10 0.06 -0.21 -0.19 -0.31 -0.07 15 1 -0.08 -0.13 -0.18 0.02 -0.14 -0.21 0.29 0.15 -0.04 16 1 0.06 0.16 0.08 0.20 0.25 0.09 0.25 -0.15 0.04 17 7 -0.11 -0.06 -0.18 0.12 0.15 -0.12 0.15 -0.16 -0.04 22 23 24 A A A Frequencies -- 1454.8420 1454.8947 1455.0201 Red. masses -- 1.1446 1.1446 1.1446 Frc consts -- 1.4274 1.4275 1.4277 IR Inten -- 5.3939 5.4175 5.4187 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.06 0.00 0.01 0.02 0.00 0.00 0.07 2 1 0.09 -0.03 0.29 -0.03 -0.02 -0.08 -0.11 0.04 -0.37 3 1 -0.11 -0.07 0.29 0.04 0.01 -0.06 0.10 0.11 -0.34 4 1 -0.07 0.10 0.29 0.00 -0.03 -0.09 0.05 -0.13 -0.34 5 6 -0.01 0.04 -0.01 0.02 -0.07 0.03 0.00 0.01 -0.01 6 1 -0.03 -0.21 0.09 0.04 0.38 -0.21 0.00 -0.06 0.05 7 1 0.05 -0.22 0.00 -0.14 0.42 0.01 0.00 -0.05 -0.01 8 1 0.11 -0.14 0.10 -0.22 0.32 -0.22 0.01 -0.04 0.05 9 6 -0.04 0.01 0.02 0.00 0.01 0.00 -0.07 0.02 0.02 10 1 0.23 -0.06 0.03 0.00 -0.03 0.00 0.42 -0.10 0.04 11 1 0.22 0.02 -0.13 -0.02 0.00 0.00 0.39 0.06 -0.17 12 1 0.20 -0.11 -0.13 0.01 -0.01 0.01 0.32 -0.21 -0.18 13 6 -0.04 -0.05 -0.02 -0.04 -0.04 -0.03 0.01 0.00 0.00 14 1 0.10 0.29 0.16 0.11 0.27 0.20 0.01 -0.01 0.01 15 1 0.25 0.12 0.18 0.28 0.14 0.20 -0.03 0.00 0.01 16 1 0.23 0.27 0.01 0.25 0.24 0.01 -0.03 -0.01 0.00 17 7 -0.03 0.00 -0.02 -0.01 -0.04 0.01 -0.02 0.01 0.03 25 26 27 A A A Frequencies -- 1486.8468 1486.9394 1486.9853 Red. masses -- 1.0438 1.0438 1.0437 Frc consts -- 1.3596 1.3597 1.3598 IR Inten -- 0.0001 0.0000 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 0.02 -0.02 0.00 0.01 0.03 0.00 2 1 -0.03 0.14 -0.16 0.09 0.15 0.14 -0.08 -0.38 0.00 3 1 0.12 -0.20 0.14 -0.24 0.23 -0.01 0.19 -0.06 -0.16 4 1 0.33 0.11 0.05 -0.12 -0.11 -0.15 -0.23 0.01 0.14 5 6 0.03 0.01 0.00 0.01 0.01 0.02 0.01 -0.01 -0.02 6 1 -0.01 0.11 -0.19 -0.12 -0.13 -0.32 0.10 0.22 0.11 7 1 -0.33 -0.13 -0.03 -0.26 0.09 0.00 -0.07 -0.20 -0.02 8 1 -0.07 -0.07 0.26 0.18 -0.14 -0.02 -0.23 0.06 0.25 9 6 0.00 -0.02 0.03 -0.01 -0.01 -0.02 -0.01 -0.03 0.00 10 1 0.22 0.16 0.03 -0.10 0.24 -0.02 0.06 0.32 0.01 11 1 -0.23 -0.11 -0.08 0.10 0.14 0.31 -0.07 0.05 0.22 12 1 -0.04 0.22 -0.32 0.14 -0.17 0.03 0.10 0.00 -0.19 13 6 0.00 0.01 -0.02 -0.02 0.02 0.00 -0.02 0.00 0.02 14 1 0.04 -0.18 0.26 0.07 0.03 0.25 0.01 0.26 -0.10 15 1 -0.21 -0.03 0.04 -0.02 -0.08 -0.24 0.25 -0.04 -0.27 16 1 0.22 -0.01 0.00 0.28 -0.26 0.01 -0.02 -0.23 0.01 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 -- 1501.8154 1501.8834 1511.9997 Red. masses -- 1.0344 1.0343 1.1773 Frc consts -- 1.3745 1.3746 1.5858 IR Inten -- 0.0002 0.0002 0.0003 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 -0.01 0.02 0.00 0.00 0.00 -0.06 2 1 0.00 -0.23 0.15 -0.10 -0.26 -0.13 0.09 -0.03 0.27 3 1 -0.04 0.15 -0.17 0.26 -0.20 -0.06 -0.09 -0.08 0.26 4 1 -0.34 -0.09 0.00 0.01 0.08 0.19 -0.05 0.10 0.26 5 6 -0.02 -0.01 0.00 0.00 0.01 0.02 0.02 -0.06 0.02 6 1 0.02 -0.11 0.20 -0.12 -0.20 -0.24 0.03 0.25 -0.14 7 1 0.33 0.13 0.02 -0.10 0.18 0.00 -0.08 0.28 0.01 8 1 0.05 0.08 -0.25 0.24 -0.12 -0.15 -0.15 0.20 -0.15 9 6 0.00 -0.02 0.02 -0.01 -0.02 -0.02 -0.06 0.01 0.02 10 1 0.21 0.18 0.02 -0.06 0.30 -0.01 0.27 -0.07 0.03 11 1 -0.21 -0.08 -0.03 0.04 0.12 0.31 0.26 0.04 -0.12 12 1 -0.02 0.18 -0.30 0.15 -0.13 -0.05 0.21 -0.15 -0.13 13 6 0.00 0.01 -0.02 0.02 -0.01 -0.01 0.04 0.04 0.02 14 1 0.03 -0.22 0.27 -0.06 -0.13 -0.14 -0.08 -0.23 -0.15 15 1 -0.26 -0.03 0.08 -0.07 0.08 0.28 -0.22 -0.10 -0.15 16 1 0.22 0.04 0.01 -0.19 0.28 -0.01 -0.20 -0.21 0.00 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 -- 1531.8738 1531.9756 1532.0134 Red. masses -- 1.0581 1.0581 1.0581 Frc consts -- 1.4630 1.4631 1.4632 IR Inten -- 53.4295 53.4330 53.4135 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 -0.02 0.00 0.00 -0.01 0.01 -0.01 2 1 -0.08 -0.29 -0.04 -0.03 0.19 -0.22 -0.09 -0.20 -0.14 3 1 0.20 -0.10 -0.13 0.10 -0.22 0.21 0.22 -0.17 -0.05 4 1 -0.13 0.04 0.18 0.38 0.12 0.05 0.02 0.08 0.18 5 6 0.01 -0.01 -0.01 -0.02 -0.01 -0.01 -0.01 0.00 0.02 6 1 0.04 0.12 0.03 0.08 -0.06 0.33 -0.11 -0.26 -0.17 7 1 -0.06 -0.14 -0.01 0.40 0.05 0.03 -0.02 0.25 0.01 8 1 -0.11 0.01 0.15 -0.06 0.17 -0.23 0.26 -0.11 -0.23 9 6 0.00 0.02 -0.01 0.00 -0.01 -0.01 0.01 0.01 0.01 10 1 -0.25 -0.25 -0.03 -0.10 0.20 -0.01 0.09 -0.25 0.01 11 1 0.27 0.07 -0.04 0.08 0.11 0.24 -0.04 -0.11 -0.27 12 1 -0.02 -0.18 0.36 0.15 -0.15 0.01 -0.15 0.14 0.03 13 6 0.00 0.01 -0.02 0.00 0.01 0.00 -0.02 0.00 0.01 14 1 0.04 -0.22 0.33 0.06 0.05 0.16 0.06 0.23 0.06 15 1 -0.29 -0.07 0.02 -0.02 -0.06 -0.16 0.15 -0.08 -0.32 16 1 0.30 0.02 0.01 0.17 -0.15 0.01 0.09 -0.31 0.01 17 7 0.00 0.04 -0.03 -0.05 -0.01 -0.02 -0.02 0.03 0.04 34 35 36 A A A Frequencies -- 3087.1567 3087.2520 3087.2931 Red. masses -- 1.0303 1.0303 1.0303 Frc consts -- 5.7854 5.7858 5.7859 IR Inten -- 1.0676 1.0625 1.0632 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.47 -0.11 -0.12 -0.01 0.00 0.00 0.02 -0.01 -0.01 3 1 -0.32 -0.34 -0.18 0.00 0.00 0.00 -0.01 -0.01 -0.01 4 1 -0.13 0.46 -0.16 0.00 -0.01 0.00 0.00 0.01 0.00 5 6 0.00 -0.01 0.00 0.01 -0.02 0.01 0.01 -0.03 0.01 6 1 -0.15 0.03 0.05 -0.29 0.06 0.09 -0.34 0.07 0.10 7 1 0.01 0.00 -0.15 0.02 0.00 -0.30 0.03 -0.01 -0.36 8 1 0.10 0.11 0.06 0.19 0.20 0.12 0.24 0.24 0.15 9 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.03 -0.01 -0.01 10 1 0.01 0.00 -0.17 0.01 0.00 -0.16 -0.02 -0.01 0.44 11 1 0.04 -0.17 0.06 0.04 -0.15 0.06 -0.10 0.39 -0.15 12 1 0.11 0.13 0.07 0.09 0.10 0.06 -0.26 -0.30 -0.17 13 6 0.01 0.01 0.00 -0.02 -0.02 -0.01 0.00 0.01 0.00 14 1 -0.15 0.04 0.05 0.43 -0.11 -0.13 -0.08 0.02 0.02 15 1 0.04 -0.14 0.06 -0.12 0.41 -0.16 0.03 -0.09 0.03 16 1 0.01 0.01 -0.15 -0.04 -0.02 0.47 0.01 0.00 -0.09 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 -- 3095.7635 3188.3739 3188.3853 Red. masses -- 1.0325 1.1088 1.1088 Frc consts -- 5.8302 6.6411 6.6411 IR Inten -- 0.0001 0.0001 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.04 0.05 0.00 0.01 -0.01 0.00 2 1 0.27 -0.06 -0.07 -0.21 0.06 0.06 -0.09 0.02 0.02 3 1 -0.18 -0.19 -0.10 -0.33 -0.36 -0.19 0.02 0.02 0.01 4 1 -0.07 0.26 -0.09 0.08 -0.27 0.10 -0.03 0.12 -0.04 5 6 -0.01 0.02 -0.01 -0.02 -0.02 -0.03 -0.06 -0.01 0.01 6 1 0.27 -0.06 -0.08 0.04 -0.01 -0.02 0.44 -0.09 -0.14 7 1 -0.02 0.00 0.29 -0.02 0.00 0.26 0.00 0.00 -0.11 8 1 -0.18 -0.19 -0.11 0.20 0.20 0.12 0.22 0.24 0.15 9 6 0.02 -0.01 -0.01 -0.01 -0.01 -0.02 0.01 0.06 -0.01 10 1 -0.01 -0.01 0.29 -0.01 -0.01 0.20 0.00 0.01 0.07 11 1 -0.07 0.26 -0.10 0.00 0.00 0.00 0.10 -0.41 0.16 12 1 -0.18 -0.20 -0.11 0.12 0.14 0.08 -0.24 -0.26 -0.16 13 6 -0.01 -0.02 -0.01 -0.01 -0.02 0.05 0.04 -0.03 0.00 14 1 0.27 -0.07 -0.08 0.17 -0.05 -0.05 -0.34 0.08 0.11 15 1 -0.08 0.26 -0.10 -0.08 0.26 -0.10 -0.08 0.29 -0.12 16 1 -0.02 -0.01 0.29 0.04 0.01 -0.47 0.00 -0.01 0.05 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 -- 3188.4487 3189.2692 3189.3557 Red. masses -- 1.1088 1.1101 1.1101 Frc consts -- 6.6414 6.6528 6.6530 IR Inten -- 0.0002 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.04 0.00 0.03 0.03 0.00 -0.03 0.03 0.00 2 1 0.45 -0.10 -0.12 -0.19 0.05 0.05 0.29 -0.06 -0.08 3 1 0.02 0.03 0.01 -0.24 -0.26 -0.14 -0.01 0.00 0.00 4 1 0.10 -0.40 0.14 0.05 -0.16 0.06 0.07 -0.29 0.10 5 6 0.01 -0.01 -0.04 -0.04 0.00 0.02 0.01 0.02 0.05 6 1 -0.16 0.03 0.04 0.38 -0.08 -0.11 0.04 0.00 0.00 7 1 -0.03 0.00 0.35 0.01 -0.01 -0.22 0.03 0.00 -0.39 8 1 0.12 0.12 0.07 0.11 0.12 0.08 -0.23 -0.24 -0.14 9 6 0.01 0.00 0.05 0.00 -0.04 0.02 -0.02 -0.02 -0.05 10 1 0.02 0.01 -0.41 0.01 0.00 -0.20 -0.02 -0.01 0.39 11 1 -0.04 0.18 -0.06 -0.09 0.37 -0.14 0.00 -0.03 0.00 12 1 -0.13 -0.16 -0.08 0.12 0.14 0.09 0.22 0.25 0.14 13 6 0.03 -0.02 -0.01 0.01 0.01 -0.05 0.03 -0.03 0.00 14 1 -0.27 0.07 0.08 -0.19 0.05 0.05 -0.31 0.08 0.10 15 1 -0.06 0.20 -0.08 0.07 -0.21 0.08 -0.09 0.30 -0.12 16 1 0.00 -0.01 0.06 -0.04 -0.01 0.43 0.01 -0.01 0.00 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 -- 3194.2915 3194.3405 3194.4277 Red. masses -- 1.1088 1.1088 1.1088 Frc consts -- 6.6656 6.6658 6.6662 IR Inten -- 0.7937 0.7928 0.7960 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 0.00 0.02 -0.05 0.00 -0.01 0.00 0.00 2 1 0.38 -0.09 -0.10 -0.26 0.05 0.07 0.03 -0.01 -0.01 3 1 0.27 0.30 0.16 0.14 0.14 0.08 0.05 0.05 0.03 4 1 -0.02 0.03 -0.01 -0.12 0.45 -0.16 0.00 0.01 0.00 5 6 -0.06 -0.01 0.00 0.01 0.00 -0.02 0.00 -0.02 -0.05 6 1 0.42 -0.09 -0.13 -0.11 0.02 0.03 -0.17 0.03 0.05 7 1 0.00 0.00 -0.05 -0.01 0.00 0.14 -0.04 0.00 0.48 8 1 0.25 0.27 0.16 0.03 0.03 0.02 0.19 0.19 0.11 9 6 -0.01 -0.03 -0.01 -0.01 -0.05 0.01 -0.02 0.00 -0.05 10 1 0.00 -0.01 0.07 0.00 -0.01 -0.11 -0.02 -0.01 0.48 11 1 -0.04 0.18 -0.07 -0.10 0.38 -0.15 0.04 -0.18 0.06 12 1 0.18 0.20 0.12 0.18 0.20 0.12 0.17 0.20 0.11 13 6 -0.03 0.01 0.02 0.04 -0.04 0.01 0.01 0.01 -0.05 14 1 0.28 -0.07 -0.08 -0.32 0.08 0.10 -0.19 0.05 0.05 15 1 0.02 -0.07 0.03 -0.11 0.40 -0.16 0.06 -0.20 0.07 16 1 0.01 0.01 -0.20 0.01 0.00 -0.09 -0.03 -0.01 0.44 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 -- 390.81302 390.81829 390.85635 X 0.99960 -0.02814 0.00148 Y 0.02813 0.99958 0.00644 Z -0.00166 -0.00640 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22162 0.22162 0.22160 Rotational constants (GHZ): 4.61791 4.61785 4.61740 Zero-point vibrational energy 430861.9 (Joules/Mol) 102.97846 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 263.96 415.51 416.36 416.61 519.38 (Kelvin) 519.54 655.76 655.97 656.02 1059.04 1352.55 1352.62 1352.96 1549.18 1549.41 1549.56 1702.96 1703.29 1878.66 1878.71 1878.86 2093.19 2093.27 2093.45 2139.24 2139.37 2139.44 2160.77 2160.87 2175.43 2204.02 2204.17 2204.22 4441.72 4441.86 4441.92 4454.11 4587.35 4587.37 4587.46 4588.64 4588.77 4595.87 4595.94 4596.06 Zero-point correction= 0.164107 (Hartree/Particle) Thermal correction to Energy= 0.170752 Thermal correction to Enthalpy= 0.171696 Thermal correction to Gibbs Free Energy= 0.135178 Sum of electronic and zero-point Energies= -214.017168 Sum of electronic and thermal Energies= -214.010523 Sum of electronic and thermal Enthalpies= -214.009579 Sum of electronic and thermal Free Energies= -214.046096 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.148 24.847 76.858 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.824 Rotational 0.889 2.981 25.593 Vibrational 105.371 18.886 12.440 Vibration 1 0.631 1.862 2.293 Vibration 2 0.685 1.695 1.481 Vibration 3 0.686 1.693 1.478 Vibration 4 0.686 1.693 1.477 Vibration 5 0.735 1.553 1.118 Vibration 6 0.735 1.552 1.117 Vibration 7 0.814 1.348 0.778 Vibration 8 0.814 1.348 0.778 Vibration 9 0.814 1.348 0.778 Q Log10(Q) Ln(Q) Total Bot 0.664284D-62 -62.177646 -143.169322 Total V=0 0.202303D+14 13.306002 30.638201 Vib (Bot) 0.302950D-74 -74.518629 -171.585485 Vib (Bot) 1 0.109345D+01 0.038799 0.089338 Vib (Bot) 2 0.662610D+00 -0.178742 -0.411569 Vib (Bot) 3 0.661046D+00 -0.179768 -0.413931 Vib (Bot) 4 0.660580D+00 -0.180075 -0.414637 Vib (Bot) 5 0.507413D+00 -0.294639 -0.678430 Vib (Bot) 6 0.507217D+00 -0.294807 -0.678817 Vib (Bot) 7 0.374481D+00 -0.426570 -0.982215 Vib (Bot) 8 0.374319D+00 -0.426758 -0.982647 Vib (Bot) 9 0.374282D+00 -0.426801 -0.982746 Vib (V=0) 0.922612D+01 0.965019 2.222038 Vib (V=0) 1 0.170235D+01 0.231048 0.532007 Vib (V=0) 2 0.133009D+01 0.123882 0.285248 Vib (V=0) 3 0.132884D+01 0.123474 0.284309 Vib (V=0) 4 0.132847D+01 0.123352 0.284029 Vib (V=0) 5 0.121237D+01 0.083634 0.192575 Vib (V=0) 6 0.121223D+01 0.083584 0.192460 Vib (V=0) 7 0.112469D+01 0.051032 0.117506 Vib (V=0) 8 0.112459D+01 0.050995 0.117420 Vib (V=0) 9 0.112457D+01 0.050986 0.117400 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250701D+08 7.399156 17.037186 Rotational 0.874635D+05 4.941827 11.378977 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000060818 0.000001171 0.000000369 2 1 -0.000003503 0.000021161 -0.000001669 3 1 0.000000917 -0.000008369 0.000015363 4 1 0.000004507 -0.000005186 -0.000008044 5 6 -0.000044190 -0.000027148 -0.000043484 6 1 0.000006320 0.000012000 0.000019946 7 1 -0.000006053 -0.000009813 -0.000010455 8 1 0.000004217 0.000014298 0.000021436 9 6 -0.000048186 0.000057500 0.000007579 10 1 -0.000002597 -0.000007944 -0.000000335 11 1 0.000012936 -0.000030373 -0.000005888 12 1 0.000002614 -0.000021843 -0.000006671 13 6 -0.000051067 -0.000025602 0.000033802 14 1 0.000002267 0.000008075 -0.000016002 15 1 0.000007428 0.000008793 -0.000019708 16 1 -0.000002310 0.000007105 0.000000597 17 7 0.000055881 0.000006176 0.000013162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060818 RMS 0.000022890 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000062733 RMS 0.000014374 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 0.00387 0.00388 0.00388 0.04778 Eigenvalues --- 0.04778 0.04778 0.04870 0.04870 0.04872 Eigenvalues --- 0.04942 0.04943 0.05225 0.05230 0.05232 Eigenvalues --- 0.12620 0.12621 0.12623 0.13233 0.13241 Eigenvalues --- 0.14411 0.16755 0.16761 0.16765 0.18167 Eigenvalues --- 0.18169 0.18173 0.19917 0.19922 0.29127 Eigenvalues --- 0.29132 0.29142 0.33025 0.35041 0.35041 Eigenvalues --- 0.35043 0.35133 0.35135 0.35238 0.35240 Eigenvalues --- 0.35241 0.35625 0.35626 0.35627 0.35725 Angle between quadratic step and forces= 72.58 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00041383 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06016 -0.00002 0.00000 -0.00006 -0.00006 2.06011 R2 2.06016 -0.00002 0.00000 -0.00004 -0.00004 2.06012 R3 2.06015 -0.00001 0.00000 -0.00003 -0.00003 2.06012 R4 2.85223 0.00006 0.00000 0.00016 0.00016 2.85239 R5 2.06014 -0.00001 0.00000 -0.00003 -0.00003 2.06011 R6 2.06011 0.00001 0.00000 0.00001 0.00001 2.06012 R7 2.06013 -0.00001 0.00000 -0.00003 -0.00003 2.06010 R8 2.85225 0.00003 0.00000 0.00015 0.00015 2.85240 R9 2.06011 0.00000 0.00000 -0.00001 -0.00001 2.06010 R10 2.06014 -0.00001 0.00000 -0.00004 -0.00004 2.06010 R11 2.06013 0.00000 0.00000 -0.00001 -0.00001 2.06011 R12 2.85229 0.00001 0.00000 0.00011 0.00011 2.85240 R13 2.06013 -0.00001 0.00000 -0.00002 -0.00002 2.06011 R14 2.06013 -0.00001 0.00000 -0.00002 -0.00002 2.06011 R15 2.06012 0.00000 0.00000 -0.00001 -0.00001 2.06011 R16 2.85229 0.00001 0.00000 0.00010 0.00010 2.85239 A1 1.92067 -0.00001 0.00000 -0.00002 -0.00002 1.92065 A2 1.92066 -0.00001 0.00000 0.00000 0.00000 1.92066 A3 1.90049 0.00000 0.00000 -0.00002 -0.00002 1.90047 A4 1.92065 -0.00001 0.00000 0.00000 0.00000 1.92065 A5 1.90050 0.00001 0.00000 0.00000 0.00000 1.90051 A6 1.90049 0.00001 0.00000 0.00004 0.00004 1.90053 A7 1.92060 0.00000 0.00000 0.00005 0.00005 1.92065 A8 1.92053 0.00003 0.00000 0.00014 0.00014 1.92067 A9 1.90067 -0.00003 0.00000 -0.00020 -0.00020 1.90047 A10 1.92058 0.00000 0.00000 0.00007 0.00007 1.92065 A11 1.90042 0.00003 0.00000 0.00014 0.00014 1.90056 A12 1.90068 -0.00003 0.00000 -0.00021 -0.00021 1.90047 A13 1.92053 0.00002 0.00000 0.00018 0.00018 1.92071 A14 1.92057 0.00001 0.00000 0.00010 0.00010 1.92066 A15 1.90051 0.00000 0.00000 -0.00003 -0.00003 1.90049 A16 1.92052 0.00003 0.00000 0.00015 0.00015 1.92067 A17 1.90068 -0.00004 0.00000 -0.00024 -0.00024 1.90044 A18 1.90067 -0.00002 0.00000 -0.00016 -0.00016 1.90051 A19 1.92055 0.00002 0.00000 0.00010 0.00010 1.92065 A20 1.92055 0.00001 0.00000 0.00012 0.00012 1.92067 A21 1.90062 -0.00002 0.00000 -0.00011 -0.00011 1.90051 A22 1.92057 0.00001 0.00000 0.00007 0.00007 1.92064 A23 1.90068 -0.00003 0.00000 -0.00018 -0.00018 1.90050 A24 1.90050 0.00001 0.00000 0.00000 0.00000 1.90050 A25 1.91056 0.00000 0.00000 0.00004 0.00004 1.91060 A26 1.91056 0.00000 0.00000 0.00007 0.00007 1.91063 A27 1.91052 0.00001 0.00000 0.00012 0.00012 1.91064 A28 1.91072 0.00000 0.00000 -0.00005 -0.00005 1.91067 A29 1.91071 -0.00001 0.00000 -0.00007 -0.00007 1.91064 A30 1.91072 -0.00001 0.00000 -0.00011 -0.00011 1.91061 D1 -1.04727 0.00000 0.00000 0.00010 0.00010 -1.04717 D2 3.14150 0.00000 0.00000 0.00010 0.00010 -3.14159 D3 1.04711 0.00000 0.00000 0.00011 0.00011 1.04722 D4 1.04714 0.00000 0.00000 0.00006 0.00006 1.04721 D5 -1.04728 0.00000 0.00000 0.00006 0.00006 -1.04722 D6 3.14152 0.00000 0.00000 0.00007 0.00007 -3.14159 D7 3.14153 0.00000 0.00000 0.00009 0.00009 -3.14157 D8 1.04711 0.00000 0.00000 0.00008 0.00008 1.04719 D9 -1.04728 0.00000 0.00000 0.00010 0.00010 -1.04718 D10 1.04751 0.00000 0.00000 -0.00046 -0.00046 1.04704 D11 -3.14136 0.00000 0.00000 -0.00039 -0.00039 3.14144 D12 -1.04675 -0.00001 0.00000 -0.00059 -0.00059 -1.04734 D13 -3.14130 0.00000 0.00000 -0.00043 -0.00043 3.14145 D14 -1.04699 0.00000 0.00000 -0.00036 -0.00036 -1.04734 D15 1.04762 -0.00001 0.00000 -0.00056 -0.00056 1.04706 D16 -1.04695 0.00000 0.00000 -0.00039 -0.00039 -1.04734 D17 1.04737 0.00001 0.00000 -0.00032 -0.00032 1.04706 D18 -3.14121 -0.00001 0.00000 -0.00052 -0.00052 3.14146 D19 3.14086 0.00000 0.00000 0.00063 0.00063 3.14149 D20 1.04655 0.00000 0.00000 0.00057 0.00057 1.04712 D21 -1.04806 0.00001 0.00000 0.00076 0.00076 -1.04730 D22 -1.04797 0.00000 0.00000 0.00068 0.00068 -1.04728 D23 3.14090 0.00000 0.00000 0.00063 0.00063 3.14153 D24 1.04630 0.00001 0.00000 0.00081 0.00081 1.04711 D25 1.04647 0.00000 0.00000 0.00062 0.00062 1.04709 D26 -1.04785 0.00000 0.00000 0.00057 0.00057 -1.04728 D27 3.14074 0.00001 0.00000 0.00075 0.00075 3.14149 D28 -1.04654 0.00000 0.00000 -0.00072 -0.00072 -1.04726 D29 1.04775 0.00001 0.00000 -0.00065 -0.00065 1.04710 D30 -3.14083 0.00000 0.00000 -0.00082 -0.00082 3.14154 D31 1.04791 0.00000 0.00000 -0.00078 -0.00078 1.04713 D32 -3.14099 0.00000 0.00000 -0.00070 -0.00070 3.14149 D33 -1.04638 -0.00001 0.00000 -0.00087 -0.00087 -1.04725 D34 -3.14088 0.00000 0.00000 -0.00080 -0.00080 3.14151 D35 -1.04660 0.00000 0.00000 -0.00072 -0.00072 -1.04732 D36 1.04801 -0.00001 0.00000 -0.00089 -0.00089 1.04712 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001501 0.001800 YES RMS Displacement 0.000414 0.001200 YES Predicted change in Energy=-6.729035D-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) 1.5093 -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) 1.5093 -DE/DX = 0.0 ! ! 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) 1.5094 -DE/DX = 0.0 ! ! 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) 1.5094 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.0464 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.0456 -DE/DX = 0.0 ! ! A3 A(2,1,17) 108.8899 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.0453 -DE/DX = 0.0 ! ! A5 A(3,1,17) 108.8909 -DE/DX = 0.0 ! ! A6 A(4,1,17) 108.8903 -DE/DX = 0.0 ! ! A7 A(6,5,7) 110.0421 -DE/DX = 0.0 ! ! A8 A(6,5,8) 110.0384 -DE/DX = 0.0 ! ! A9 A(6,5,17) 108.9003 -DE/DX = 0.0 ! ! A10 A(7,5,8) 110.0411 -DE/DX = 0.0 ! ! A11 A(7,5,17) 108.8858 -DE/DX = 0.0 ! ! A12 A(8,5,17) 108.9011 -DE/DX = 0.0 ! ! A13 A(10,9,11) 110.0383 -DE/DX = 0.0 ! ! A14 A(10,9,12) 110.0403 -DE/DX = 0.0 ! ! A15 A(10,9,17) 108.8913 -DE/DX = 0.0 ! ! A16 A(11,9,12) 110.0376 -DE/DX = 0.0 ! ! A17 A(11,9,17) 108.901 -DE/DX = 0.0 ! ! A18 A(12,9,17) 108.9004 -DE/DX = 0.0 ! ! A19 A(14,13,15) 110.0395 -DE/DX = 0.0 ! ! A20 A(14,13,16) 110.0396 -DE/DX = 0.0 ! ! A21 A(14,13,17) 108.8975 -DE/DX = 0.0 ! ! A22 A(15,13,16) 110.0404 -DE/DX = 0.0 ! ! A23 A(15,13,17) 108.9011 -DE/DX = 0.0 ! ! A24 A(16,13,17) 108.8907 -DE/DX = 0.0 ! ! A25 A(1,17,5) 109.4669 -DE/DX = 0.0 ! ! A26 A(1,17,9) 109.4672 -DE/DX = 0.0 ! ! A27 A(1,17,13) 109.4648 -DE/DX = 0.0 ! ! A28 A(5,17,9) 109.4764 -DE/DX = 0.0 ! ! A29 A(5,17,13) 109.4758 -DE/DX = 0.0 ! ! A30 A(9,17,13) 109.4762 -DE/DX = 0.0 ! ! D1 D(2,1,17,5) -60.0041 -DE/DX = 0.0 ! ! D2 D(2,1,17,9) -180.0053 -DE/DX = 0.0 ! ! D3 D(2,1,17,13) 59.995 -DE/DX = 0.0 ! ! D4 D(3,1,17,5) 59.9968 -DE/DX = 0.0 ! ! D5 D(3,1,17,9) -60.0045 -DE/DX = 0.0 ! ! D6 D(3,1,17,13) -180.0042 -DE/DX = 0.0 ! ! D7 D(4,1,17,5) -180.0035 -DE/DX = 0.0 ! ! D8 D(4,1,17,9) 59.9952 -DE/DX = 0.0 ! ! D9 D(4,1,17,13) -60.0045 -DE/DX = 0.0 ! ! D10 D(6,5,17,1) 60.0177 -DE/DX = 0.0 ! ! D11 D(6,5,17,9) 180.0133 -DE/DX = 0.0 ! ! D12 D(6,5,17,13) -59.9745 -DE/DX = 0.0 ! ! D13 D(7,5,17,1) 180.0165 -DE/DX = 0.0 ! ! D14 D(7,5,17,9) -59.9879 -DE/DX = 0.0 ! ! D15 D(7,5,17,13) 60.0242 -DE/DX = 0.0 ! ! D16 D(8,5,17,1) -59.9855 -DE/DX = 0.0 ! ! D17 D(8,5,17,9) 60.01 -DE/DX = 0.0 ! ! D18 D(8,5,17,13) 180.0222 -DE/DX = 0.0 ! ! D19 D(10,9,17,1) 179.9582 -DE/DX = 0.0 ! ! D20 D(10,9,17,5) 59.9627 -DE/DX = 0.0 ! ! D21 D(10,9,17,13) -60.0492 -DE/DX = 0.0 ! ! D22 D(11,9,17,1) -60.044 -DE/DX = 0.0 ! ! D23 D(11,9,17,5) 179.9606 -DE/DX = 0.0 ! ! D24 D(11,9,17,13) 59.9486 -DE/DX = 0.0 ! ! D25 D(12,9,17,1) 59.9583 -DE/DX = 0.0 ! ! D26 D(12,9,17,5) -60.0371 -DE/DX = 0.0 ! ! D27 D(12,9,17,13) 179.951 -DE/DX = 0.0 ! ! D28 D(14,13,17,1) -59.9621 -DE/DX = 0.0 ! ! D29 D(14,13,17,5) 60.0314 -DE/DX = 0.0 ! ! D30 D(14,13,17,9) 180.0437 -DE/DX = 0.0 ! ! D31 D(15,13,17,1) 60.0408 -DE/DX = 0.0 ! ! D32 D(15,13,17,5) 180.0344 -DE/DX = 0.0 ! ! D33 D(15,13,17,9) -59.9533 -DE/DX = 0.0 ! ! D34 D(16,13,17,1) 180.0409 -DE/DX = 0.0 ! ! D35 D(16,13,17,5) -59.9655 -DE/DX = 0.0 ! ! D36 D(16,13,17,9) 60.0468 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-031|Freq|RB3LYP|6-31G(d,p)|C4H12N1(1+)| LD2416|09-May-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq||Title Card Required||1,1|C,0.9867372864,0.0618 167802,-0.0016965636|H,1.3396724724,-0.9696650885,-0.001589849|H,1.338 7302157,0.577129988,-0.8956010028|H,1.3406805992,0.5779649422,0.890948 7892|C,-1.0269715216,-0.6501870185,-1.2316008596|H,-0.6587041149,-1.67 62352881,-1.2219957835|H,-2.1170655058,-0.644380741,-1.2209782257|H,-0 .659196861,-0.1295693129,-2.1160123641|C,-1.0255989205,1.4849283382,-0 .0000347956|H,-2.1157074766,1.4739886796,0.000414475|H,-0.6567307429,1 .989862865,0.8929779395|H,-0.6574317683,1.9896047071,-0.8934733754|C,- 1.0242165,-0.6492197968,1.233235327|H,-0.6551093724,-1.6749686893,1.22 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File lengths (MBytes): RWF= 34 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu May 09 14:47:56 2019.