Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6132. 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 28-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 2\cyclohexadiene_opt.chk Default route: MaxDisk=10GB ------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) 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=1,11=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=1,11=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 = 0 Multiplicity = 1 C -0.34056 0.13932 0. C 1.0546 0.13932 0. C 1.75214 1.34707 0. C 1.05449 2.55558 -0.0012 C -0.34034 2.5555 -0.00168 C -1.03794 1.34729 -0.00068 H -0.89032 -0.813 0.00045 H 1.37076 -0.40837 0.86313 H 2.38377 1.34744 0.86368 H 1.60469 3.50772 -0.00126 H -0.89046 3.50778 -0.00263 H -2.13754 1.34748 -0.00086 H 2.38525 1.34658 -0.8626 H 1.37076 -0.40837 -0.86313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3952 estimate D2E/DX2 ! ! R2 R(1,6) 1.3948 estimate D2E/DX2 ! ! R3 R(1,7) 1.0996 estimate D2E/DX2 ! ! R4 R(2,3) 1.3947 estimate D2E/DX2 ! ! R5 R(2,8) 1.07 estimate D2E/DX2 ! ! R6 R(2,14) 1.07 estimate D2E/DX2 ! ! R7 R(3,4) 1.3954 estimate D2E/DX2 ! ! R8 R(3,9) 1.07 estimate D2E/DX2 ! ! R9 R(3,13) 1.07 estimate D2E/DX2 ! ! R10 R(4,5) 1.3948 estimate D2E/DX2 ! ! R11 R(4,10) 1.0997 estimate D2E/DX2 ! ! R12 R(5,6) 1.3951 estimate D2E/DX2 ! ! R13 R(5,11) 1.0998 estimate D2E/DX2 ! ! R14 R(6,12) 1.0996 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.9985 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.9972 estimate D2E/DX2 ! ! A3 A(6,1,7) 120.0043 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0086 estimate D2E/DX2 ! ! A5 A(1,2,8) 107.1857 estimate D2E/DX2 ! ! A6 A(1,2,14) 107.1857 estimate D2E/DX2 ! ! A7 A(3,2,8) 107.1857 estimate D2E/DX2 ! ! A8 A(3,2,14) 107.1857 estimate D2E/DX2 ! ! A9 A(8,2,14) 107.5417 estimate D2E/DX2 ! ! A10 A(2,3,4) 119.9942 estimate D2E/DX2 ! ! A11 A(2,3,9) 107.1891 estimate D2E/DX2 ! ! A12 A(2,3,13) 107.1891 estimate D2E/DX2 ! ! A13 A(4,3,9) 107.1891 estimate D2E/DX2 ! ! A14 A(4,3,13) 107.1891 estimate D2E/DX2 ! ! A15 A(9,3,13) 107.544 estimate D2E/DX2 ! ! A16 A(3,4,5) 119.994 estimate D2E/DX2 ! ! A17 A(3,4,10) 119.9811 estimate D2E/DX2 ! ! A18 A(5,4,10) 120.0249 estimate D2E/DX2 ! ! A19 A(4,5,6) 120.0047 estimate D2E/DX2 ! ! A20 A(4,5,11) 120.0113 estimate D2E/DX2 ! ! A21 A(6,5,11) 119.984 estimate D2E/DX2 ! ! A22 A(1,6,5) 120.0 estimate D2E/DX2 ! ! A23 A(1,6,12) 120.008 estimate D2E/DX2 ! ! A24 A(5,6,12) 119.992 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0323 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 122.4291 estimate D2E/DX2 ! ! D3 D(6,1,2,14) -122.3644 estimate D2E/DX2 ! ! D4 D(7,1,2,3) -179.9729 estimate D2E/DX2 ! ! D5 D(7,1,2,8) -57.5762 estimate D2E/DX2 ! ! D6 D(7,1,2,14) 57.6303 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 0.0149 estimate D2E/DX2 ! ! D8 D(2,1,6,12) 179.9892 estimate D2E/DX2 ! ! D9 D(7,1,6,5) -179.9798 estimate D2E/DX2 ! ! D10 D(7,1,6,12) -0.0056 estimate D2E/DX2 ! ! D11 D(1,2,3,4) -0.0568 estimate D2E/DX2 ! ! D12 D(1,2,3,9) 122.3369 estimate D2E/DX2 ! ! D13 D(1,2,3,13) -122.4506 estimate D2E/DX2 ! ! D14 D(8,2,3,4) -122.4536 estimate D2E/DX2 ! ! D15 D(8,2,3,9) -0.0599 estimate D2E/DX2 ! ! D16 D(8,2,3,13) 115.1527 estimate D2E/DX2 ! ! D17 D(14,2,3,4) 122.3399 estimate D2E/DX2 ! ! D18 D(14,2,3,9) -115.2664 estimate D2E/DX2 ! ! D19 D(14,2,3,13) -0.0538 estimate D2E/DX2 ! ! D20 D(2,3,4,5) 0.0341 estimate D2E/DX2 ! ! D21 D(2,3,4,10) -179.9964 estimate D2E/DX2 ! ! D22 D(9,3,4,5) -122.3596 estimate D2E/DX2 ! ! D23 D(9,3,4,10) 57.6098 estimate D2E/DX2 ! ! D24 D(13,3,4,5) 122.4278 estimate D2E/DX2 ! ! D25 D(13,3,4,10) -57.6027 estimate D2E/DX2 ! ! D26 D(3,4,5,6) 0.0131 estimate D2E/DX2 ! ! D27 D(3,4,5,11) -179.9995 estimate D2E/DX2 ! ! D28 D(10,4,5,6) -179.9563 estimate D2E/DX2 ! ! D29 D(10,4,5,11) 0.0311 estimate D2E/DX2 ! ! D30 D(4,5,6,1) -0.0376 estimate D2E/DX2 ! ! D31 D(4,5,6,12) 179.9881 estimate D2E/DX2 ! ! D32 D(11,5,6,1) 179.975 estimate D2E/DX2 ! ! D33 D(11,5,6,12) 0.0007 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 81 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.340557 0.139319 0.000000 2 6 0 1.054603 0.139319 0.000000 3 6 0 1.752141 1.347070 0.000000 4 6 0 1.054487 2.555579 -0.001199 5 6 0 -0.340338 2.555501 -0.001678 6 6 0 -1.037939 1.347295 -0.000682 7 1 0 -0.890316 -0.812998 0.000450 8 1 0 1.370755 -0.408369 0.863126 9 1 0 2.383769 1.347435 0.863682 10 1 0 1.604687 3.507722 -0.001258 11 1 0 -0.890460 3.507782 -0.002631 12 1 0 -2.137543 1.347478 -0.000862 13 1 0 2.385252 1.346579 -0.862595 14 1 0 1.370755 -0.408369 -0.863126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395160 0.000000 3 C 2.416205 1.394712 0.000000 4 C 2.790065 2.416260 1.395427 0.000000 5 C 2.416183 2.789946 2.416356 1.394825 0.000000 6 C 1.394829 2.416183 2.790080 2.416236 1.395138 7 H 1.099610 2.165553 3.412986 3.889675 3.413102 8 H 1.993374 1.070000 1.992989 3.103557 3.529908 9 H 3.102812 1.993031 1.070000 1.993645 3.103068 10 H 3.889745 3.413024 2.165678 1.099680 2.165606 11 H 3.413055 3.889707 3.413506 2.165528 1.099761 12 H 2.165365 3.413128 3.889684 3.412999 2.165471 13 H 3.103479 1.993031 1.070000 1.993645 3.103468 14 H 1.993374 1.070000 1.992989 3.102890 3.529087 6 7 8 9 10 6 C 0.000000 7 H 2.165331 0.000000 8 H 3.103277 2.453646 0.000000 9 H 3.529194 4.016500 2.027078 0.000000 10 H 3.413344 4.989355 4.017169 2.453962 0.000000 11 H 2.165516 4.320781 4.604222 4.017234 2.495147 12 H 1.099604 2.494641 4.017167 4.603227 4.320988 13 H 3.530033 4.017209 2.662171 1.726278 2.453920 14 H 3.102897 2.453963 1.726252 2.662876 4.016628 11 12 13 14 11 H 0.000000 12 H 2.494420 0.000000 13 H 4.017540 4.604157 0.000000 14 H 4.603236 4.016796 2.027077 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 0.061872 -1.394975 -0.000061 2 6 0 -1.146524 -0.697659 0.000275 3 6 0 -1.147039 0.697053 -0.000253 4 6 0 0.061250 1.395089 0.000082 5 6 0 1.269317 0.697873 0.000225 6 6 0 1.269658 -0.697265 -0.000243 7 1 0 0.062059 -2.494586 -0.000095 8 1 0 -1.694523 -1.014340 -0.862459 9 1 0 -1.694360 1.012737 -0.863782 10 1 0 0.060594 2.494769 -0.000275 11 1 0 2.221757 1.247720 0.000497 12 1 0 2.222155 -1.246700 -0.000328 13 1 0 -1.695215 1.013390 0.862495 14 1 0 -1.693666 -1.013687 0.863792 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4411627 5.3305223 2.7816586 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 225.0045261353 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 106 RedAO= T EigKep= 7.02D-04 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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=17066918. 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) = -233.363875018 A.U. after 13 cycles NFock= 13 Conv=0.46D-08 -V/T= 2.0064 ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.17688 -10.17687 -10.17373 -10.17320 -10.16226 Alpha occ. eigenvalues -- -10.16173 -0.86146 -0.75568 -0.74450 -0.60769 Alpha occ. eigenvalues -- -0.59907 -0.50878 -0.49043 -0.45568 -0.43519 Alpha occ. eigenvalues -- -0.40335 -0.39476 -0.36664 -0.32850 -0.31750 Alpha occ. eigenvalues -- -0.29995 -0.17744 Alpha virt. eigenvalues -- -0.02756 0.08324 0.11073 0.12468 0.12508 Alpha virt. eigenvalues -- 0.14733 0.17912 0.18545 0.20464 0.24657 Alpha virt. eigenvalues -- 0.27655 0.27966 0.32602 0.32724 0.47097 Alpha virt. eigenvalues -- 0.49136 0.53137 0.53827 0.57280 0.60010 Alpha virt. eigenvalues -- 0.61798 0.62208 0.62605 0.64280 0.65217 Alpha virt. eigenvalues -- 0.66720 0.68278 0.71829 0.75350 0.82070 Alpha virt. eigenvalues -- 0.83832 0.85028 0.85181 0.86722 0.88552 Alpha virt. eigenvalues -- 0.92312 0.94440 0.94769 0.96475 0.96934 Alpha virt. eigenvalues -- 1.01091 1.05084 1.15851 1.18441 1.24152 Alpha virt. eigenvalues -- 1.25224 1.35713 1.46346 1.49510 1.50002 Alpha virt. eigenvalues -- 1.51310 1.66519 1.79805 1.86347 1.90594 Alpha virt. eigenvalues -- 1.90853 1.92656 2.00383 2.03954 2.06614 Alpha virt. eigenvalues -- 2.07274 2.21481 2.23724 2.24393 2.27422 Alpha virt. eigenvalues -- 2.28816 2.31056 2.42235 2.51690 2.54698 Alpha virt. eigenvalues -- 2.64527 2.66688 2.69421 2.73234 2.73377 Alpha virt. eigenvalues -- 2.76177 3.03161 3.33529 4.10734 4.16477 Alpha virt. eigenvalues -- 4.24835 4.36051 4.41972 4.71842 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.918260 0.394117 -0.033682 -0.036539 -0.031752 0.660756 2 C 0.394117 5.032591 0.355224 -0.033696 -0.042205 -0.030312 3 C -0.033682 0.355224 5.032592 0.394066 -0.030302 -0.042196 4 C -0.036539 -0.033696 0.394066 4.918388 0.660735 -0.031753 5 C -0.031752 -0.042205 -0.030302 0.660735 4.857467 0.435005 6 C 0.660756 -0.030312 -0.042196 -0.031753 0.435005 4.857481 7 H 0.363183 -0.056687 0.006760 0.000098 0.005569 -0.035140 8 H -0.041484 0.374067 -0.042672 0.003338 0.002401 -0.002377 9 H 0.003321 -0.042678 0.374038 -0.041477 -0.002396 0.002409 10 H 0.000099 0.006759 -0.056674 0.363168 -0.035125 0.005565 11 H 0.006295 -0.000176 0.007707 -0.047625 0.361894 -0.051847 12 H -0.047630 0.007714 -0.000176 0.006294 -0.051850 0.361908 13 H 0.003331 -0.042655 0.374074 -0.041462 -0.002381 0.002403 14 H -0.041489 0.374015 -0.042683 0.003320 0.002411 -0.002401 7 8 9 10 11 12 1 C 0.363183 -0.041484 0.003321 0.000099 0.006295 -0.047630 2 C -0.056687 0.374067 -0.042678 0.006759 -0.000176 0.007714 3 C 0.006760 -0.042672 0.374038 -0.056674 0.007707 -0.000176 4 C 0.000098 0.003338 -0.041477 0.363168 -0.047625 0.006294 5 C 0.005569 0.002401 -0.002396 -0.035125 0.361894 -0.051850 6 C -0.035140 -0.002377 0.002409 0.005565 -0.051847 0.361908 7 H 0.606633 -0.001965 -0.000262 0.000009 -0.000146 -0.007100 8 H -0.001965 0.614940 -0.027238 -0.000262 0.000028 -0.000247 9 H -0.000262 -0.027238 0.614976 -0.001949 -0.000247 0.000028 10 H 0.000009 -0.000262 -0.001949 0.606614 -0.007094 -0.000146 11 H -0.000146 0.000028 -0.000247 -0.007094 0.621849 -0.007131 12 H -0.007100 -0.000247 0.000028 -0.000146 -0.007131 0.621833 13 H -0.000262 0.008250 -0.038993 -0.001957 -0.000247 0.000028 14 H -0.001950 -0.038986 0.008273 -0.000262 0.000028 -0.000247 13 14 1 C 0.003331 -0.041489 2 C -0.042655 0.374015 3 C 0.374074 -0.042683 4 C -0.041462 0.003320 5 C -0.002381 0.002411 6 C 0.002403 -0.002401 7 H -0.000262 -0.001950 8 H 0.008250 -0.038986 9 H -0.038993 0.008273 10 H -0.001957 -0.000262 11 H -0.000247 0.000028 12 H 0.000028 -0.000247 13 H 0.614908 -0.027237 14 H -0.027237 0.614999 Mulliken charges: 1 1 C -0.116785 2 C -0.296078 3 C -0.296076 4 C -0.116856 5 C -0.129470 6 C -0.129500 7 H 0.121260 8 H 0.152208 9 H 0.152197 10 H 0.121256 11 H 0.116712 12 H 0.116723 13 H 0.152201 14 H 0.152210 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.004475 2 C 0.008340 3 C 0.008321 4 C 0.004400 5 C -0.012758 6 C -0.012777 Electronic spatial extent (au): = 487.7360 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7894 Y= -0.0007 Z= -0.0001 Tot= 0.7894 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.5021 YY= -34.9014 ZZ= -38.0567 XY= -0.0004 XZ= 0.0002 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3180 YY= 0.9187 ZZ= -2.2367 XY= -0.0004 XZ= 0.0002 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.1824 YYY= -0.0024 ZZZ= 0.0000 XYY= -0.1587 XXY= -0.0001 XXZ= 0.0008 XZZ= -4.4753 YZZ= -0.0023 YYZ= -0.0016 XYZ= -0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -301.0947 YYYY= -284.9168 ZZZZ= -51.7655 XXXY= 0.0006 XXXZ= 0.0016 YYYX= -0.0094 YYYZ= -0.0029 ZZZX= 0.0000 ZZZY= -0.0033 XXYY= -101.3592 XXZZ= -60.4055 YYZZ= -63.4250 XXYZ= 0.0068 YYXZ= 0.0003 ZZXY= 0.0008 N-N= 2.250045261353D+02 E-N=-9.902959496617D+02 KE= 2.318705761462D+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 -0.113422947 0.043963550 -0.000004922 2 6 0.006987104 -0.086969470 -0.000014487 3 6 0.078668287 0.037618187 0.000064722 4 6 -0.094590759 0.076065538 -0.000082591 5 6 0.063510553 0.053744870 -0.000006264 6 6 -0.014672429 -0.081870177 0.000007700 7 1 0.004086372 0.007036313 0.000002894 8 1 0.006796640 -0.023455289 0.011777722 9 1 0.023685212 0.005862532 0.011811316 10 1 -0.004105575 -0.007078549 -0.000022763 11 1 0.004571135 -0.006702008 0.000014174 12 1 0.007995109 -0.000594098 0.000007523 13 1 0.023709124 0.005836996 -0.011757725 14 1 0.006782174 -0.023458396 -0.011797300 ------------------------------------------------------------------- Cartesian Forces: Max 0.113422947 RMS 0.038356250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.133495502 RMS 0.025447142 Search for a local minimum. Step number 1 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02152 0.02153 0.02154 0.02155 0.02155 Eigenvalues --- 0.02156 0.02157 0.04372 0.04619 0.06581 Eigenvalues --- 0.06794 0.11021 0.11026 0.11065 0.13263 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22024 0.22121 0.33709 0.33718 0.33725 Eigenvalues --- 0.33726 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.42144 0.42224 0.46412 0.46453 0.46466 Eigenvalues --- 0.46497 RFO step: Lambda=-8.91654871D-02 EMin= 2.15172591D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.716 Iteration 1 RMS(Cart)= 0.05775401 RMS(Int)= 0.00081876 Iteration 2 RMS(Cart)= 0.00100424 RMS(Int)= 0.00029593 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00029593 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 0.08730 0.00000 0.11637 0.11657 2.75304 R2 2.63584 -0.03937 0.00000 -0.05427 -0.05449 2.58135 R3 2.07796 -0.00814 0.00000 -0.01367 -0.01367 2.06430 R4 2.63562 0.13350 0.00000 0.17929 0.17972 2.81534 R5 2.02201 0.02351 0.00000 0.03650 0.03650 2.05850 R6 2.02201 0.02353 0.00000 0.03652 0.03652 2.05852 R7 2.63697 0.08708 0.00000 0.11616 0.11636 2.75334 R8 2.02201 0.02352 0.00000 0.03650 0.03650 2.05851 R9 2.02201 0.02350 0.00000 0.03648 0.03648 2.05849 R10 2.63584 -0.03937 0.00000 -0.05429 -0.05452 2.58132 R11 2.07809 -0.00818 0.00000 -0.01375 -0.01375 2.06435 R12 2.63643 0.05742 0.00000 0.06751 0.06708 2.70351 R13 2.07825 -0.00809 0.00000 -0.01359 -0.01359 2.06465 R14 2.07795 -0.00800 0.00000 -0.01343 -0.01343 2.06452 A1 2.09437 0.01188 0.00000 0.02624 0.02609 2.12045 A2 2.09435 -0.00596 0.00000 -0.01318 -0.01311 2.08124 A3 2.09447 -0.00592 0.00000 -0.01306 -0.01298 2.08149 A4 2.09455 -0.02817 0.00000 -0.04410 -0.04316 2.05139 A5 1.87074 0.00555 0.00000 0.00345 0.00369 1.87443 A6 1.87074 0.00553 0.00000 0.00341 0.00364 1.87438 A7 1.87074 0.01418 0.00000 0.03492 0.03462 1.90536 A8 1.87074 0.01420 0.00000 0.03496 0.03466 1.90540 A9 1.87696 -0.01098 0.00000 -0.03492 -0.03539 1.84156 A10 2.09429 -0.02811 0.00000 -0.04397 -0.04303 2.05126 A11 1.87080 0.01418 0.00000 0.03494 0.03464 1.90544 A12 1.87080 0.01417 0.00000 0.03489 0.03459 1.90539 A13 1.87080 0.00551 0.00000 0.00336 0.00359 1.87439 A14 1.87080 0.00553 0.00000 0.00340 0.00363 1.87443 A15 1.87700 -0.01097 0.00000 -0.03490 -0.03537 1.84162 A16 2.09429 0.01192 0.00000 0.02626 0.02611 2.12040 A17 2.09407 -0.00595 0.00000 -0.01309 -0.01302 2.08105 A18 2.09483 -0.00598 0.00000 -0.01317 -0.01309 2.08173 A19 2.09448 0.01624 0.00000 0.01778 0.01699 2.11147 A20 2.09459 -0.00875 0.00000 -0.01070 -0.01030 2.08429 A21 2.09411 -0.00749 0.00000 -0.00708 -0.00669 2.08743 A22 2.09440 0.01623 0.00000 0.01780 0.01701 2.11140 A23 2.09453 -0.00873 0.00000 -0.01067 -0.01027 2.08426 A24 2.09426 -0.00750 0.00000 -0.00713 -0.00673 2.08752 D1 0.00056 0.00001 0.00000 0.00004 0.00004 0.00061 D2 2.13679 0.00365 0.00000 0.01852 0.01867 2.15546 D3 -2.13566 -0.00363 0.00000 -0.01846 -0.01860 -2.15426 D4 -3.14112 0.00000 0.00000 0.00002 0.00002 -3.14110 D5 -1.00489 0.00364 0.00000 0.01850 0.01865 -0.98625 D6 1.00584 -0.00364 0.00000 -0.01848 -0.01862 0.98722 D7 0.00026 -0.00002 0.00000 -0.00006 -0.00006 0.00019 D8 3.14140 -0.00001 0.00000 0.00000 0.00000 3.14140 D9 -3.14124 -0.00001 0.00000 -0.00004 -0.00004 -3.14129 D10 -0.00010 0.00000 0.00000 0.00002 0.00002 -0.00008 D11 -0.00099 0.00001 0.00000 0.00000 0.00000 -0.00100 D12 2.13518 -0.00057 0.00000 0.00312 0.00287 2.13805 D13 -2.13717 0.00058 0.00000 -0.00313 -0.00288 -2.14005 D14 -2.13722 0.00058 0.00000 -0.00315 -0.00290 -2.14012 D15 -0.00104 0.00000 0.00000 -0.00002 -0.00002 -0.00107 D16 2.00979 0.00115 0.00000 -0.00628 -0.00578 2.00401 D17 2.13523 -0.00057 0.00000 0.00311 0.00287 2.13810 D18 -2.01178 -0.00115 0.00000 0.00624 0.00574 -2.00604 D19 -0.00094 0.00000 0.00000 -0.00002 -0.00002 -0.00096 D20 0.00060 0.00001 0.00000 0.00003 0.00003 0.00063 D21 -3.14153 0.00001 0.00000 0.00006 0.00006 -3.14147 D22 -2.13558 -0.00364 0.00000 -0.01849 -0.01863 -2.15421 D23 1.00548 -0.00364 0.00000 -0.01846 -0.01861 0.98688 D24 2.13677 0.00365 0.00000 0.01852 0.01866 2.15543 D25 -1.00536 0.00365 0.00000 0.01854 0.01869 -0.98667 D26 0.00023 -0.00001 0.00000 -0.00006 -0.00006 0.00017 D27 -3.14158 -0.00001 0.00000 -0.00004 -0.00004 3.14157 D28 -3.14083 -0.00001 0.00000 -0.00008 -0.00008 -3.14091 D29 0.00054 -0.00001 0.00000 -0.00006 -0.00006 0.00048 D30 -0.00066 0.00000 0.00000 0.00004 0.00004 -0.00061 D31 3.14138 -0.00001 0.00000 -0.00002 -0.00002 3.14137 D32 3.14116 0.00000 0.00000 0.00002 0.00002 3.14118 D33 0.00001 -0.00001 0.00000 -0.00004 -0.00004 -0.00003 Item Value Threshold Converged? Maximum Force 0.133496 0.000450 NO RMS Force 0.025447 0.000300 NO Maximum Displacement 0.189240 0.001800 NO RMS Displacement 0.057599 0.001200 NO Predicted change in Energy=-4.510068D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.390135 0.140977 -0.000012 2 6 0 1.065359 0.078194 0.000005 3 6 0 1.810396 1.368337 0.000042 4 6 0 1.028285 2.597629 -0.001226 5 6 0 -0.337494 2.574369 -0.001674 6 6 0 -1.052864 1.335434 -0.000701 7 1 0 -0.964412 -0.788267 0.000433 8 1 0 1.366037 -0.508510 0.867168 9 1 0 2.468048 1.401669 0.867792 10 1 0 1.546163 3.559477 -0.001347 11 1 0 -0.890315 3.516755 -0.002604 12 1 0 -2.145335 1.342989 -0.000871 13 1 0 2.469545 1.400788 -0.866591 14 1 0 1.366014 -0.508499 -0.867188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.456848 0.000000 3 C 2.519672 1.489815 0.000000 4 C 2.836733 2.519708 1.457003 0.000000 5 C 2.433961 2.863370 2.463320 1.365977 0.000000 6 C 1.365993 2.463234 2.863449 2.433992 1.430634 7 H 1.092378 2.206972 3.514328 3.928758 3.420578 8 H 2.063486 1.089312 2.114691 3.242882 3.627816 9 H 3.242165 2.114752 1.089315 2.063596 3.162635 10 H 3.928790 3.514329 2.207015 1.092406 2.125700 11 H 3.412633 3.955802 3.451021 2.127398 1.092568 12 H 2.127337 3.450836 3.955813 3.412622 2.187370 13 H 3.242816 2.114706 1.089304 2.063617 3.163043 14 H 2.063462 1.089323 2.114729 3.242219 3.627000 6 7 8 9 10 6 C 0.000000 7 H 2.125543 0.000000 8 H 3.162975 2.502097 0.000000 9 H 3.627049 4.162922 2.205269 0.000000 10 H 3.420718 5.020545 4.163566 2.502281 0.000000 11 H 2.187370 4.305661 4.695784 4.063223 2.436853 12 H 1.092498 2.436562 4.063407 4.694819 4.305808 13 H 3.627864 4.163623 2.805186 1.734384 2.502243 14 H 3.162571 2.502383 1.734356 2.805954 4.163000 11 12 13 14 11 H 0.000000 12 H 2.510048 0.000000 13 H 4.063551 4.695736 0.000000 14 H 4.694805 4.063015 2.205257 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 0.103175 -1.418316 -0.000088 2 6 0 -1.188861 -0.745228 0.000296 3 6 0 -1.189341 0.744587 -0.000278 4 6 0 0.102484 1.418417 0.000105 5 6 0 1.273809 0.715643 0.000224 6 6 0 1.274187 -0.714991 -0.000235 7 1 0 0.136133 -2.510197 -0.000156 8 1 0 -1.742960 -1.103424 -0.866464 9 1 0 -1.742729 1.101845 -0.867881 10 1 0 0.134671 2.510348 -0.000183 11 1 0 2.223640 1.255574 0.000487 12 1 0 2.224193 -1.254473 -0.000343 13 1 0 -1.743603 1.102454 0.866502 14 1 0 -1.742071 -1.102802 0.867893 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1733409 5.1379102 2.6600479 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 220.4176187905 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 106 RedAO= T EigKep= 8.76D-04 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 2\cyclohexadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000007 0.000000 -0.000003 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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=17066918. 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) = -233.406500380 A.U. after 12 cycles NFock= 12 Conv=0.31D-08 -V/T= 2.0089 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 -0.047135175 0.027445120 -0.000000689 2 6 0.005777872 -0.031964909 -0.000007617 3 6 0.030490913 0.011054312 0.000028760 4 6 -0.047233453 0.027019647 -0.000025972 5 6 0.031689331 0.024971913 0.000007425 6 6 -0.005711536 -0.039939184 -0.000015346 7 1 0.003412322 0.001520836 0.000005278 8 1 0.003608548 -0.007718649 0.003743423 9 1 0.008478504 0.000739117 0.003758032 10 1 0.000357833 -0.003721799 -0.000020037 11 1 0.000878509 -0.003343920 0.000009360 12 1 0.003292538 0.000919421 0.000005312 13 1 0.008491133 0.000732721 -0.003737634 14 1 0.003602662 -0.007714628 -0.003750294 ------------------------------------------------------------------- Cartesian Forces: Max 0.047233453 RMS 0.016687987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042407688 RMS 0.009562577 Search for a local minimum. Step number 2 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.26D-02 DEPred=-4.51D-02 R= 9.45D-01 TightC=F SS= 1.41D+00 RLast= 3.05D-01 DXNew= 5.0454D-01 9.1393D-01 Trust test= 9.45D-01 RLast= 3.05D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02152 0.02153 0.02154 0.02155 0.02155 Eigenvalues --- 0.02156 0.02157 0.04469 0.04691 0.06533 Eigenvalues --- 0.06824 0.10801 0.10826 0.11074 0.13050 Eigenvalues --- 0.15971 0.16000 0.16000 0.16001 0.21893 Eigenvalues --- 0.22000 0.22007 0.33707 0.33720 0.33725 Eigenvalues --- 0.33733 0.37230 0.37230 0.37230 0.37469 Eigenvalues --- 0.42264 0.42327 0.44330 0.46436 0.46460 Eigenvalues --- 0.50687 RFO step: Lambda=-2.26500522D-03 EMin= 2.15174873D-02 Quartic linear search produced a step of 0.79127. Iteration 1 RMS(Cart)= 0.04269396 RMS(Int)= 0.00074064 Iteration 2 RMS(Cart)= 0.00075650 RMS(Int)= 0.00044943 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00044943 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75304 0.03461 0.09224 0.00960 0.10216 2.85521 R2 2.58135 -0.02063 -0.04312 -0.02348 -0.06699 2.51436 R3 2.06430 -0.00309 -0.01081 -0.00131 -0.01213 2.05217 R4 2.81534 0.04241 0.14221 -0.02583 0.11714 2.93249 R5 2.05850 0.00813 0.02888 -0.00104 0.02784 2.08634 R6 2.05852 0.00813 0.02889 -0.00105 0.02784 2.08636 R7 2.75334 0.03452 0.09207 0.00958 0.10198 2.85532 R8 2.05851 0.00813 0.02888 -0.00104 0.02785 2.08635 R9 2.05849 0.00813 0.02887 -0.00102 0.02784 2.08633 R10 2.58132 -0.02062 -0.04314 -0.02345 -0.06699 2.51433 R11 2.06435 -0.00311 -0.01088 -0.00133 -0.01221 2.05214 R12 2.70351 0.02392 0.05308 0.01087 0.06318 2.76668 R13 2.06465 -0.00333 -0.01076 -0.00268 -0.01343 2.05122 R14 2.06452 -0.00329 -0.01063 -0.00262 -0.01325 2.05127 A1 2.12045 0.00618 0.02064 0.01814 0.03850 2.15896 A2 2.08124 -0.00526 -0.01037 -0.03296 -0.04319 2.03805 A3 2.08149 -0.00092 -0.01027 0.01482 0.00469 2.08618 A4 2.05139 -0.01066 -0.03415 -0.00826 -0.04074 2.01065 A5 1.87443 0.00353 0.00292 0.02019 0.02329 1.89772 A6 1.87438 0.00352 0.00288 0.02016 0.02322 1.89760 A7 1.90536 0.00404 0.02739 -0.00575 0.02144 1.92680 A8 1.90540 0.00405 0.02742 -0.00576 0.02147 1.92687 A9 1.84156 -0.00407 -0.02801 -0.02209 -0.05047 1.79109 A10 2.05126 -0.01063 -0.03405 -0.00821 -0.04059 2.01067 A11 1.90544 0.00404 0.02741 -0.00574 0.02147 1.92691 A12 1.90539 0.00403 0.02737 -0.00578 0.02139 1.92678 A13 1.87439 0.00351 0.00284 0.02017 0.02319 1.89758 A14 1.87443 0.00352 0.00287 0.02017 0.02322 1.89766 A15 1.84162 -0.00407 -0.02799 -0.02212 -0.05049 1.79114 A16 2.12040 0.00620 0.02066 0.01815 0.03852 2.15892 A17 2.08105 -0.00524 -0.01030 -0.03281 -0.04296 2.03809 A18 2.08173 -0.00095 -0.01036 0.01466 0.00444 2.08618 A19 2.11147 0.00445 0.01344 -0.00995 0.00211 2.11357 A20 2.08429 -0.00126 -0.00815 0.01763 0.01017 2.09446 A21 2.08743 -0.00319 -0.00529 -0.00768 -0.01228 2.07515 A22 2.11140 0.00446 0.01346 -0.00988 0.00219 2.11360 A23 2.08426 -0.00126 -0.00813 0.01764 0.01021 2.09447 A24 2.08752 -0.00320 -0.00533 -0.00777 -0.01240 2.07512 D1 0.00061 0.00001 0.00003 0.00021 0.00025 0.00086 D2 2.15546 0.00068 0.01477 0.00338 0.01823 2.17369 D3 -2.15426 -0.00067 -0.01472 -0.00290 -0.01770 -2.17196 D4 -3.14110 0.00000 0.00002 0.00015 0.00017 -3.14093 D5 -0.98625 0.00067 0.01475 0.00331 0.01815 -0.96810 D6 0.98722 -0.00067 -0.01473 -0.00297 -0.01778 0.96944 D7 0.00019 -0.00001 -0.00005 -0.00050 -0.00055 -0.00036 D8 3.14140 0.00000 0.00000 0.00013 0.00013 3.14153 D9 -3.14129 -0.00001 -0.00004 -0.00043 -0.00046 3.14144 D10 -0.00008 0.00000 0.00002 0.00020 0.00022 0.00014 D11 -0.00100 0.00000 0.00000 -0.00002 -0.00001 -0.00101 D12 2.13805 0.00023 0.00227 0.01630 0.01839 2.15645 D13 -2.14005 -0.00022 -0.00228 -0.01631 -0.01841 -2.15846 D14 -2.14012 -0.00022 -0.00229 -0.01633 -0.01843 -2.15855 D15 -0.00107 0.00000 -0.00002 -0.00001 -0.00003 -0.00110 D16 2.00401 -0.00045 -0.00457 -0.03262 -0.03683 1.96718 D17 2.13810 0.00022 0.00227 0.01624 0.01833 2.15643 D18 -2.00604 0.00044 0.00454 0.03255 0.03673 -1.96930 D19 -0.00096 0.00000 -0.00001 -0.00006 -0.00007 -0.00103 D20 0.00063 0.00000 0.00003 0.00014 0.00017 0.00080 D21 -3.14147 0.00001 0.00005 0.00048 0.00053 -3.14094 D22 -2.15421 -0.00067 -0.01474 -0.00305 -0.01787 -2.17208 D23 0.98688 -0.00067 -0.01472 -0.00270 -0.01751 0.96937 D24 2.15543 0.00067 0.01477 0.00328 0.01813 2.17356 D25 -0.98667 0.00068 0.01479 0.00362 0.01849 -0.96818 D26 0.00017 -0.00001 -0.00005 -0.00042 -0.00046 -0.00029 D27 3.14157 -0.00001 -0.00003 -0.00017 -0.00019 3.14137 D28 -3.14091 -0.00001 -0.00007 -0.00075 -0.00082 3.14145 D29 0.00048 -0.00001 -0.00005 -0.00050 -0.00055 -0.00007 D30 -0.00061 0.00000 0.00004 0.00061 0.00064 0.00003 D31 3.14137 0.00000 -0.00001 -0.00003 -0.00004 3.14133 D32 3.14118 0.00000 0.00002 0.00036 0.00038 3.14156 D33 -0.00003 -0.00001 -0.00003 -0.00028 -0.00031 -0.00033 Item Value Threshold Converged? Maximum Force 0.042408 0.000450 NO RMS Force 0.009563 0.000300 NO Maximum Displacement 0.139798 0.001800 NO RMS Displacement 0.042535 0.001200 NO Predicted change in Energy=-6.729007D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.431437 0.163749 -0.000046 2 6 0 1.074172 0.037289 0.000013 3 6 0 1.850141 1.381152 0.000134 4 6 0 0.987940 2.621975 -0.001205 5 6 0 -0.342345 2.596506 -0.001532 6 6 0 -1.074422 1.328614 -0.000953 7 1 0 -1.000025 -0.761463 0.000514 8 1 0 1.377877 -0.582488 0.861729 9 1 0 2.537896 1.428422 0.862506 10 1 0 1.504980 3.576932 -0.001781 11 1 0 -0.903033 3.525943 -0.002304 12 1 0 -2.159707 1.349573 -0.000994 13 1 0 2.539426 1.427530 -0.861050 14 1 0 1.377831 -0.582392 -0.861803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510911 0.000000 3 C 2.586054 1.551805 0.000000 4 C 2.838575 2.586125 1.510971 0.000000 5 C 2.434389 2.925084 2.506807 1.330529 0.000000 6 C 1.330541 2.506786 2.925035 2.434362 1.464066 7 H 1.085960 2.222678 3.565705 3.924240 3.421769 8 H 2.138491 1.104044 2.195738 3.341450 3.716233 9 H 3.340709 2.195822 1.104050 2.138441 3.225953 10 H 3.924224 3.565764 2.222743 1.085943 2.091373 11 H 3.395107 4.009994 3.490000 2.095934 1.085460 12 H 2.095971 3.489995 4.009973 3.395098 2.204008 13 H 3.341332 2.195717 1.104039 2.138490 3.226435 14 H 2.138411 1.104056 2.195795 3.340750 3.715436 6 7 8 9 10 6 C 0.000000 7 H 2.091401 0.000000 8 H 3.226499 2.535378 0.000000 9 H 3.715422 4.249178 2.321509 0.000000 10 H 3.421732 5.009663 4.250009 2.535745 0.000000 11 H 2.204003 4.288503 4.777897 4.121587 2.408553 12 H 1.085488 2.408596 4.122093 4.776958 4.288480 13 H 3.716107 4.249906 2.890906 1.723556 2.535419 14 H 3.225918 2.535716 1.723532 2.891775 4.249209 11 12 13 14 11 H 0.000000 12 H 2.513129 0.000000 13 H 4.122051 4.777827 0.000000 14 H 4.776975 4.121608 2.321442 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 0.141277 -1.419362 -0.000145 2 6 0 -1.225426 -0.775178 0.000300 3 6 0 -1.224486 0.776627 -0.000307 4 6 0 0.143036 1.419213 0.000126 5 6 0 1.281911 0.731266 0.000080 6 6 0 1.281001 -0.732799 -0.000040 7 1 0 0.170370 -2.504932 -0.000380 8 1 0 -1.799028 -1.159961 -0.861000 9 1 0 -1.796656 1.161547 -0.862504 10 1 0 0.173458 2.504730 0.000346 11 1 0 2.232544 1.255214 0.000199 12 1 0 2.231021 -1.257914 -0.000325 13 1 0 -1.797538 1.162079 0.861052 14 1 0 -1.798051 -1.159362 0.862531 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0583919 4.9565643 2.5800061 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.6005367287 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 106 RedAO= T EigKep= 9.98D-04 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 2\cyclohexadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000005 -0.000001 0.000437 Ang= -0.05 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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=17066918. 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) = -233.415313382 A.U. after 12 cycles NFock= 12 Conv=0.31D-08 -V/T= 2.0099 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 0.004571303 -0.009619958 0.000003036 2 6 0.001125867 -0.007696291 0.000005265 3 6 0.007216346 0.002903318 -0.000007935 4 6 0.010634016 0.000814334 0.000003601 5 6 -0.008198349 -0.000174937 -0.000021017 6 6 -0.003963977 0.007178861 0.000026855 7 1 0.000102644 -0.002500022 -0.000001535 8 1 -0.001756663 0.003225277 -0.000060562 9 1 -0.003672342 -0.000097950 -0.000060693 10 1 0.002226098 0.001167659 0.000005871 11 1 -0.001462791 0.000797288 -0.000004875 12 1 -0.001403116 0.000864865 -0.000005374 13 1 -0.003665083 -0.000092561 0.000059570 14 1 -0.001753952 0.003230118 0.000057793 ------------------------------------------------------------------- Cartesian Forces: Max 0.010634016 RMS 0.003634185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011077880 RMS 0.002255184 Search for a local minimum. Step number 3 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -8.81D-03 DEPred=-6.73D-03 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 2.79D-01 DXNew= 8.4853D-01 8.3555D-01 Trust test= 1.31D+00 RLast= 2.79D-01 DXMaxT set to 8.36D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02152 0.02153 0.02154 0.02155 0.02155 Eigenvalues --- 0.02156 0.02157 0.04528 0.04716 0.06506 Eigenvalues --- 0.06825 0.10588 0.10623 0.10808 0.12881 Eigenvalues --- 0.15634 0.16000 0.16000 0.16001 0.21876 Eigenvalues --- 0.21981 0.22000 0.33681 0.33718 0.33722 Eigenvalues --- 0.33809 0.36150 0.37230 0.37230 0.37230 Eigenvalues --- 0.37625 0.42257 0.44210 0.46451 0.46708 Eigenvalues --- 0.49042 RFO step: Lambda=-7.78343621D-04 EMin= 2.15181253D-02 Quartic linear search produced a step of -0.10821. Iteration 1 RMS(Cart)= 0.00941404 RMS(Int)= 0.00004779 Iteration 2 RMS(Cart)= 0.00004996 RMS(Int)= 0.00002245 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002245 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85521 -0.00083 -0.01106 0.00958 -0.00149 2.85371 R2 2.51436 0.01106 0.00725 0.01441 0.02168 2.53604 R3 2.05217 0.00208 0.00131 0.00421 0.00552 2.05769 R4 2.93249 0.00338 -0.01268 0.02002 0.00730 2.93979 R5 2.08634 -0.00234 -0.00301 -0.00253 -0.00554 2.08080 R6 2.08636 -0.00234 -0.00301 -0.00252 -0.00554 2.08083 R7 2.85532 -0.00086 -0.01104 0.00950 -0.00155 2.85377 R8 2.08635 -0.00234 -0.00301 -0.00252 -0.00553 2.08082 R9 2.08633 -0.00234 -0.00301 -0.00252 -0.00553 2.08080 R10 2.51433 0.01108 0.00725 0.01444 0.02171 2.53605 R11 2.05214 0.00209 0.00132 0.00423 0.00555 2.05769 R12 2.76668 0.00276 -0.00684 0.01252 0.00572 2.77240 R13 2.05122 0.00144 0.00145 0.00240 0.00385 2.05508 R14 2.05127 0.00142 0.00143 0.00237 0.00380 2.05508 A1 2.15896 -0.00223 -0.00417 -0.00418 -0.00833 2.15062 A2 2.03805 -0.00032 0.00467 -0.00793 -0.00326 2.03479 A3 2.08618 0.00255 -0.00051 0.01210 0.01159 2.09777 A4 2.01065 0.00223 0.00441 0.00183 0.00615 2.01680 A5 1.89772 -0.00107 -0.00252 -0.00499 -0.00751 1.89021 A6 1.89760 -0.00106 -0.00251 -0.00494 -0.00745 1.89016 A7 1.92680 -0.00108 -0.00232 -0.00378 -0.00610 1.92070 A8 1.92687 -0.00108 -0.00232 -0.00382 -0.00614 1.92072 A9 1.79109 0.00201 0.00546 0.01740 0.02287 1.81396 A10 2.01067 0.00223 0.00439 0.00181 0.00611 2.01679 A11 1.92691 -0.00108 -0.00232 -0.00384 -0.00616 1.92075 A12 1.92678 -0.00107 -0.00231 -0.00376 -0.00608 1.92070 A13 1.89758 -0.00105 -0.00251 -0.00493 -0.00744 1.89014 A14 1.89766 -0.00106 -0.00251 -0.00495 -0.00747 1.89019 A15 1.79114 0.00200 0.00546 0.01738 0.02285 1.81399 A16 2.15892 -0.00223 -0.00417 -0.00416 -0.00831 2.15061 A17 2.03809 -0.00033 0.00465 -0.00795 -0.00330 2.03478 A18 2.08618 0.00255 -0.00048 0.01210 0.01161 2.09779 A19 2.11357 0.00000 -0.00023 0.00236 0.00220 2.11577 A20 2.09446 0.00086 -0.00110 0.00456 0.00343 2.09789 A21 2.07515 -0.00086 0.00133 -0.00692 -0.00562 2.06953 A22 2.11360 -0.00001 -0.00024 0.00234 0.00218 2.11577 A23 2.09447 0.00086 -0.00110 0.00456 0.00342 2.09789 A24 2.07512 -0.00086 0.00134 -0.00690 -0.00559 2.06953 D1 0.00086 0.00000 -0.00003 -0.00002 -0.00005 0.00082 D2 2.17369 -0.00064 -0.00197 -0.00770 -0.00967 2.16402 D3 -2.17196 0.00065 0.00192 0.00768 0.00959 -2.16238 D4 -3.14093 0.00000 -0.00002 -0.00003 -0.00005 -3.14097 D5 -0.96810 -0.00064 -0.00196 -0.00771 -0.00967 -0.97777 D6 0.96944 0.00065 0.00192 0.00767 0.00959 0.97902 D7 -0.00036 0.00001 0.00006 0.00025 0.00031 -0.00005 D8 3.14153 0.00000 -0.00001 -0.00011 -0.00013 3.14141 D9 3.14144 0.00001 0.00005 0.00026 0.00031 -3.14144 D10 0.00014 0.00000 -0.00002 -0.00010 -0.00013 0.00002 D11 -0.00101 0.00000 0.00000 -0.00010 -0.00010 -0.00111 D12 2.15645 -0.00061 -0.00199 -0.00845 -0.01044 2.14600 D13 -2.15846 0.00060 0.00199 0.00823 0.01022 -2.14824 D14 -2.15855 0.00060 0.00199 0.00828 0.01027 -2.14828 D15 -0.00110 0.00000 0.00000 -0.00008 -0.00008 -0.00117 D16 1.96718 0.00120 0.00399 0.01660 0.02058 1.98777 D17 2.15643 -0.00061 -0.00198 -0.00843 -0.01041 2.14601 D18 -1.96930 -0.00121 -0.00398 -0.01679 -0.02076 -1.99006 D19 -0.00103 0.00000 0.00001 -0.00011 -0.00010 -0.00113 D20 0.00080 0.00000 -0.00002 -0.00003 -0.00005 0.00075 D21 -3.14094 0.00000 -0.00006 -0.00004 -0.00010 -3.14104 D22 -2.17208 0.00065 0.00193 0.00770 0.00963 -2.16245 D23 0.96937 0.00065 0.00189 0.00769 0.00958 0.97895 D24 2.17356 -0.00064 -0.00196 -0.00767 -0.00963 2.16393 D25 -0.96818 -0.00064 -0.00200 -0.00768 -0.00968 -0.97786 D26 -0.00029 0.00001 0.00005 0.00026 0.00031 0.00002 D27 3.14137 0.00000 0.00002 0.00010 0.00012 3.14149 D28 3.14145 0.00001 0.00009 0.00027 0.00036 -3.14137 D29 -0.00007 0.00000 0.00006 0.00011 0.00017 0.00010 D30 0.00003 -0.00001 -0.00007 -0.00037 -0.00044 -0.00041 D31 3.14133 0.00000 0.00000 -0.00002 -0.00002 3.14131 D32 3.14156 0.00000 -0.00004 -0.00021 -0.00025 3.14130 D33 -0.00033 0.00000 0.00003 0.00014 0.00017 -0.00016 Item Value Threshold Converged? Maximum Force 0.011078 0.000450 NO RMS Force 0.002255 0.000300 NO Maximum Displacement 0.039265 0.001800 NO RMS Displacement 0.009420 0.001200 NO Predicted change in Energy=-5.037257D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.431039 0.152012 0.000008 2 6 0 1.074530 0.034866 -0.000015 3 6 0 1.852442 1.382072 0.000134 4 6 0 0.998318 2.627470 -0.001223 5 6 0 -0.343396 2.598844 -0.001642 6 6 0 -1.076997 1.328337 -0.000768 7 1 0 -0.992409 -0.781009 0.000509 8 1 0 1.373974 -0.574017 0.867191 9 1 0 2.528535 1.427522 0.868064 10 1 0 1.525758 3.580082 -0.001679 11 1 0 -0.910357 3.526857 -0.002531 12 1 0 -2.164158 1.355427 -0.000884 13 1 0 2.530184 1.426699 -0.866538 14 1 0 1.373908 -0.573819 -0.867398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510120 0.000000 3 C 2.593710 1.555670 0.000000 4 C 2.858489 2.593725 1.510148 0.000000 5 C 2.448401 2.929931 2.510426 1.342019 0.000000 6 C 1.342014 2.510406 2.929932 2.448404 1.467092 7 H 1.088882 2.222136 3.573807 3.947243 3.441602 8 H 2.130070 1.101114 2.192487 3.338380 3.710967 9 H 3.337592 2.192528 1.101122 2.130047 3.221237 10 H 3.947242 3.573817 2.222155 1.088881 2.111058 11 H 3.408714 4.016688 3.497595 2.109962 1.087499 12 H 2.109955 3.497569 4.016689 3.408717 2.204827 13 H 3.338349 2.192485 1.101111 2.130078 3.221712 14 H 2.130038 1.101126 2.192514 3.337602 3.710048 6 7 8 9 10 6 C 0.000000 7 H 2.111042 0.000000 8 H 3.221732 2.528587 0.000000 9 H 3.710063 4.245857 2.310664 0.000000 10 H 3.441611 5.035899 4.246706 2.528938 0.000000 11 H 2.204827 4.308648 4.774071 4.122029 2.436697 12 H 1.087499 2.436669 4.122462 4.773011 4.308663 13 H 3.710928 4.246693 2.888858 1.734603 2.528618 14 H 3.221208 2.528961 1.734589 2.889699 4.245872 11 12 13 14 11 H 0.000000 12 H 2.507415 0.000000 13 H 4.122438 4.774022 0.000000 14 H 4.772988 4.121984 2.310638 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 0.137087 -1.429251 -0.000135 2 6 0 -1.225258 -0.777731 0.000349 3 6 0 -1.225133 0.777939 -0.000338 4 6 0 0.137349 1.429238 0.000108 5 6 0 1.284899 0.733432 0.000189 6 6 0 1.284761 -0.733660 -0.000178 7 1 0 0.156588 -2.517958 -0.000269 8 1 0 -1.789514 -1.155539 -0.866442 9 1 0 -1.788307 1.155124 -0.868115 10 1 0 0.157028 2.517941 0.000176 11 1 0 2.239980 1.253504 0.000417 12 1 0 2.239744 -1.253911 -0.000363 13 1 0 -1.789272 1.155836 0.866488 14 1 0 -1.788484 -1.154802 0.868147 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0126193 4.9486888 2.5669339 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.0466912811 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 106 RedAO= T EigKep= 1.02D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 2\cyclohexadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000005 0.000000 -0.000259 Ang= 0.03 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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=17066918. 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) = -233.415829931 A.U. after 11 cycles NFock= 11 Conv=0.16D-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 -0.001672273 0.002014873 0.000000307 2 6 -0.000030446 -0.003758604 -0.000002540 3 6 0.003227413 0.001919443 0.000005384 4 6 -0.002579787 0.000428088 -0.000002979 5 6 0.002512858 -0.000250720 0.000009311 6 6 0.001471290 -0.002045039 -0.000009713 7 1 0.000224326 0.000055373 0.000002909 8 1 -0.000364721 0.001117858 -0.000131934 9 1 -0.001152386 -0.000242000 -0.000129075 10 1 0.000063286 -0.000221106 -0.000004906 11 1 -0.000220252 -0.000172382 0.000000276 12 1 0.000039046 0.000277283 0.000002410 13 1 -0.001148795 -0.000242999 0.000131785 14 1 -0.000369560 0.001119930 0.000128764 ------------------------------------------------------------------- Cartesian Forces: Max 0.003758604 RMS 0.001200371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002319900 RMS 0.000524575 Search for a local minimum. Step number 4 out of a maximum of 81 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 4 DE= -5.17D-04 DEPred=-5.04D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 7.27D-02 DXNew= 1.4052D+00 2.1817D-01 Trust test= 1.03D+00 RLast= 7.27D-02 DXMaxT set to 8.36D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02152 0.02153 0.02154 0.02155 0.02155 Eigenvalues --- 0.02156 0.02157 0.04548 0.04743 0.05772 Eigenvalues --- 0.06528 0.10592 0.10618 0.10774 0.12883 Eigenvalues --- 0.15267 0.16000 0.16000 0.16004 0.21407 Eigenvalues --- 0.21923 0.22000 0.33678 0.33712 0.33722 Eigenvalues --- 0.33731 0.35827 0.36790 0.37230 0.37230 Eigenvalues --- 0.37230 0.42317 0.44632 0.46443 0.46474 Eigenvalues --- 0.60816 RFO step: Lambda=-7.71470933D-05 EMin= 2.15183040D-02 Quartic linear search produced a step of 0.01596. Iteration 1 RMS(Cart)= 0.00241116 RMS(Int)= 0.00000687 Iteration 2 RMS(Cart)= 0.00000649 RMS(Int)= 0.00000193 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000193 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85371 -0.00001 -0.00002 0.00100 0.00097 2.85469 R2 2.53604 -0.00231 0.00035 -0.00416 -0.00382 2.53222 R3 2.05769 -0.00016 0.00009 -0.00016 -0.00007 2.05761 R4 2.93979 0.00148 0.00012 0.00556 0.00567 2.94546 R5 2.08080 -0.00082 -0.00009 -0.00245 -0.00254 2.07826 R6 2.08083 -0.00082 -0.00009 -0.00245 -0.00254 2.07829 R7 2.85377 -0.00002 -0.00002 0.00096 0.00094 2.85470 R8 2.08082 -0.00082 -0.00009 -0.00245 -0.00254 2.07828 R9 2.08080 -0.00082 -0.00009 -0.00245 -0.00254 2.07826 R10 2.53605 -0.00232 0.00035 -0.00417 -0.00383 2.53222 R11 2.05769 -0.00016 0.00009 -0.00016 -0.00007 2.05761 R12 2.77240 -0.00007 0.00009 0.00040 0.00049 2.77289 R13 2.05508 -0.00003 0.00006 0.00010 0.00016 2.05523 R14 2.05508 -0.00003 0.00006 0.00009 0.00015 2.05523 A1 2.15062 -0.00023 -0.00013 -0.00115 -0.00128 2.14935 A2 2.03479 -0.00005 -0.00005 -0.00123 -0.00128 2.03351 A3 2.09777 0.00029 0.00018 0.00238 0.00256 2.10033 A4 2.01680 -0.00031 0.00010 -0.00057 -0.00047 2.01633 A5 1.89021 0.00015 -0.00012 -0.00065 -0.00078 1.88943 A6 1.89016 0.00015 -0.00012 -0.00066 -0.00079 1.88937 A7 1.92070 -0.00019 -0.00010 -0.00306 -0.00316 1.91754 A8 1.92072 -0.00019 -0.00010 -0.00304 -0.00314 1.91758 A9 1.81396 0.00049 0.00037 0.00910 0.00947 1.82343 A10 2.01679 -0.00031 0.00010 -0.00056 -0.00047 2.01632 A11 1.92075 -0.00019 -0.00010 -0.00305 -0.00315 1.91760 A12 1.92070 -0.00019 -0.00010 -0.00306 -0.00316 1.91754 A13 1.89014 0.00015 -0.00012 -0.00064 -0.00077 1.88937 A14 1.89019 0.00015 -0.00012 -0.00065 -0.00077 1.88942 A15 1.81399 0.00049 0.00036 0.00909 0.00945 1.82345 A16 2.15061 -0.00023 -0.00013 -0.00114 -0.00127 2.14934 A17 2.03478 -0.00005 -0.00005 -0.00123 -0.00128 2.03350 A18 2.09779 0.00028 0.00019 0.00237 0.00255 2.10034 A19 2.11577 0.00054 0.00004 0.00171 0.00175 2.11752 A20 2.09789 0.00001 0.00005 0.00140 0.00146 2.09934 A21 2.06953 -0.00056 -0.00009 -0.00311 -0.00320 2.06632 A22 2.11577 0.00054 0.00003 0.00171 0.00174 2.11752 A23 2.09789 0.00002 0.00005 0.00140 0.00146 2.09934 A24 2.06953 -0.00056 -0.00009 -0.00311 -0.00320 2.06633 D1 0.00082 0.00000 0.00000 0.00005 0.00005 0.00087 D2 2.16402 -0.00036 -0.00015 -0.00492 -0.00508 2.15894 D3 -2.16238 0.00036 0.00015 0.00501 0.00517 -2.15721 D4 -3.14097 0.00000 0.00000 0.00007 0.00007 -3.14090 D5 -0.97777 -0.00036 -0.00015 -0.00490 -0.00506 -0.98283 D6 0.97902 0.00036 0.00015 0.00503 0.00518 0.98420 D7 -0.00005 0.00000 0.00000 -0.00004 -0.00004 -0.00009 D8 3.14141 0.00000 0.00000 0.00005 0.00004 3.14145 D9 -3.14144 0.00000 0.00000 -0.00006 -0.00006 -3.14150 D10 0.00002 0.00000 0.00000 0.00003 0.00003 0.00004 D11 -0.00111 0.00000 0.00000 -0.00007 -0.00007 -0.00118 D12 2.14600 -0.00019 -0.00017 -0.00382 -0.00398 2.14202 D13 -2.14824 0.00019 0.00016 0.00369 0.00385 -2.14440 D14 -2.14828 0.00019 0.00016 0.00369 0.00386 -2.14442 D15 -0.00117 0.00000 0.00000 -0.00005 -0.00005 -0.00122 D16 1.98777 0.00038 0.00033 0.00745 0.00777 1.99554 D17 2.14601 -0.00019 -0.00017 -0.00384 -0.00400 2.14201 D18 -1.99006 -0.00038 -0.00033 -0.00758 -0.00791 -1.99797 D19 -0.00113 0.00000 0.00000 -0.00008 -0.00008 -0.00121 D20 0.00075 0.00000 0.00000 0.00009 0.00009 0.00084 D21 -3.14104 0.00000 0.00000 0.00010 0.00009 -3.14094 D22 -2.16245 0.00036 0.00015 0.00504 0.00520 -2.15725 D23 0.97895 0.00036 0.00015 0.00505 0.00520 0.98415 D24 2.16393 -0.00036 -0.00015 -0.00488 -0.00504 2.15889 D25 -0.97786 -0.00036 -0.00015 -0.00488 -0.00503 -0.98289 D26 0.00002 0.00000 0.00000 -0.00008 -0.00007 -0.00006 D27 3.14149 0.00000 0.00000 -0.00003 -0.00003 3.14146 D28 -3.14137 0.00000 0.00001 -0.00009 -0.00008 -3.14145 D29 0.00010 0.00000 0.00000 -0.00004 -0.00003 0.00006 D30 -0.00041 0.00000 -0.00001 0.00005 0.00004 -0.00037 D31 3.14131 0.00000 0.00000 -0.00004 -0.00004 3.14128 D32 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D33 -0.00016 0.00000 0.00000 -0.00008 -0.00008 -0.00024 Item Value Threshold Converged? Maximum Force 0.002320 0.000450 NO RMS Force 0.000525 0.000300 NO Maximum Displacement 0.006669 0.001800 NO RMS Displacement 0.002411 0.001200 NO Predicted change in Energy=-3.861866D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.431636 0.151107 0.000004 2 6 0 1.074392 0.033216 -0.000037 3 6 0 1.853798 1.383026 0.000160 4 6 0 0.998802 2.628428 -0.001241 5 6 0 -0.340834 2.597512 -0.001634 6 6 0 -1.074570 1.326786 -0.000779 7 1 0 -0.992223 -0.782338 0.000542 8 1 0 1.372720 -0.570745 0.869286 9 1 0 2.525005 1.426975 0.870254 10 1 0 1.526995 3.580579 -0.001756 11 1 0 -0.910803 3.523780 -0.002530 12 1 0 -2.161721 1.357361 -0.000844 13 1 0 2.526741 1.426151 -0.868618 14 1 0 1.372627 -0.570495 -0.869581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510635 0.000000 3 C 2.596311 1.558673 0.000000 4 C 2.860643 2.596313 1.510644 0.000000 5 C 2.448090 2.928905 2.508264 1.339994 0.000000 6 C 1.339994 2.508258 2.928908 2.448090 1.467349 7 H 1.088842 2.221717 3.576121 3.949369 3.442049 8 H 2.128948 1.099768 2.191811 3.336517 3.705755 9 H 3.335702 2.191860 1.099780 2.128918 3.216113 10 H 3.949370 3.576121 2.221721 1.088843 2.110736 11 H 3.406542 4.015599 3.496548 2.109087 1.087583 12 H 2.109086 3.496539 4.015600 3.406540 2.203089 13 H 3.336501 2.191807 1.099767 2.128946 3.216634 14 H 2.128909 1.099781 2.191853 3.335696 3.704801 6 7 8 9 10 6 C 0.000000 7 H 2.110731 0.000000 8 H 3.216654 2.528328 0.000000 9 H 3.704818 4.243626 2.306220 0.000000 10 H 3.442052 5.038007 4.244527 2.528722 0.000000 11 H 2.203090 4.306889 4.768613 4.118631 2.438460 12 H 1.087581 2.438450 4.119100 4.767500 4.306892 13 H 3.705733 4.244523 2.887849 1.738874 2.528340 14 H 3.216094 2.528737 1.738867 2.888753 4.243627 11 12 13 14 11 H 0.000000 12 H 2.501633 0.000000 13 H 4.119085 4.768588 0.000000 14 H 4.767485 4.118610 2.306204 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 0.138053 -1.430323 -0.000135 2 6 0 -1.225108 -0.779315 0.000369 3 6 0 -1.225085 0.779357 -0.000366 4 6 0 0.138107 1.430320 0.000123 5 6 0 1.282763 0.733652 0.000179 6 6 0 1.282736 -0.733697 -0.000169 7 1 0 0.156741 -2.519005 -0.000306 8 1 0 -1.785911 -1.153460 -0.868541 9 1 0 -1.784808 1.152759 -0.870307 10 1 0 0.156826 2.519002 0.000252 11 1 0 2.239538 1.250776 0.000413 12 1 0 2.239490 -1.250857 -0.000409 13 1 0 -1.785845 1.153513 0.868566 14 1 0 -1.784828 -1.152689 0.870325 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0064137 4.9567873 2.5678705 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.0925394951 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 106 RedAO= T EigKep= 1.02D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 2\cyclohexadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000035 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=17066918. 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) = -233.415875958 A.U. after 8 cycles NFock= 8 Conv=0.44D-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 -0.000235469 0.000424748 0.000002646 2 6 -0.000271798 -0.001245902 -0.000001839 3 6 0.000937675 0.000862549 0.000001094 4 6 -0.000481510 -0.000011895 -0.000001576 5 6 0.000282926 -0.000021214 0.000002854 6 6 0.000161830 -0.000234914 -0.000002499 7 1 0.000054878 0.000103503 0.000001377 8 1 0.000013283 0.000214063 -0.000063192 9 1 -0.000182724 -0.000117501 -0.000059200 10 1 -0.000063081 -0.000099203 -0.000002547 11 1 -0.000079055 -0.000082413 -0.000000445 12 1 0.000030621 0.000109809 0.000000534 13 1 -0.000177440 -0.000118802 0.000063432 14 1 0.000009863 0.000217171 0.000059360 ------------------------------------------------------------------- Cartesian Forces: Max 0.001245902 RMS 0.000313726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000686708 RMS 0.000130179 Search for a local minimum. Step number 5 out of a maximum of 81 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= -4.60D-05 DEPred=-3.86D-05 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 2.75D-02 DXNew= 1.4052D+00 8.2470D-02 Trust test= 1.19D+00 RLast= 2.75D-02 DXMaxT set to 8.36D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.02152 0.02153 0.02154 0.02155 0.02155 Eigenvalues --- 0.02156 0.02157 0.04567 0.04764 0.05303 Eigenvalues --- 0.06544 0.10336 0.10567 0.10593 0.12866 Eigenvalues --- 0.14958 0.16000 0.16000 0.16014 0.21941 Eigenvalues --- 0.22000 0.22309 0.33544 0.33715 0.33721 Eigenvalues --- 0.33733 0.34110 0.37230 0.37230 0.37230 Eigenvalues --- 0.37444 0.42328 0.44755 0.46116 0.46452 Eigenvalues --- 0.59970 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-2.50271631D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.23543 -0.23543 Iteration 1 RMS(Cart)= 0.00064411 RMS(Int)= 0.00000096 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85469 0.00011 0.00023 0.00047 0.00070 2.85538 R2 2.53222 -0.00031 -0.00090 0.00022 -0.00068 2.53154 R3 2.05761 -0.00012 -0.00002 -0.00030 -0.00032 2.05730 R4 2.94546 0.00069 0.00134 0.00145 0.00278 2.94825 R5 2.07826 -0.00016 -0.00060 -0.00011 -0.00071 2.07756 R6 2.07829 -0.00016 -0.00060 -0.00011 -0.00070 2.07758 R7 2.85470 0.00011 0.00022 0.00046 0.00068 2.85539 R8 2.07828 -0.00016 -0.00060 -0.00010 -0.00070 2.07758 R9 2.07826 -0.00016 -0.00060 -0.00011 -0.00070 2.07756 R10 2.53222 -0.00031 -0.00090 0.00022 -0.00068 2.53154 R11 2.05761 -0.00012 -0.00002 -0.00030 -0.00032 2.05730 R12 2.77289 -0.00021 0.00011 -0.00043 -0.00032 2.77257 R13 2.05523 -0.00003 0.00004 -0.00007 -0.00004 2.05520 R14 2.05523 -0.00003 0.00004 -0.00007 -0.00003 2.05520 A1 2.14935 0.00012 -0.00030 0.00085 0.00055 2.14990 A2 2.03351 -0.00005 -0.00030 -0.00028 -0.00059 2.03292 A3 2.10033 -0.00006 0.00060 -0.00057 0.00004 2.10037 A4 2.01633 -0.00019 -0.00011 -0.00061 -0.00072 2.01561 A5 1.88943 0.00012 -0.00018 0.00084 0.00065 1.89009 A6 1.88937 0.00012 -0.00019 0.00085 0.00066 1.89003 A7 1.91754 -0.00004 -0.00074 -0.00046 -0.00121 1.91633 A8 1.91758 -0.00004 -0.00074 -0.00046 -0.00120 1.91639 A9 1.82343 0.00006 0.00223 -0.00008 0.00215 1.82558 A10 2.01632 -0.00019 -0.00011 -0.00060 -0.00071 2.01561 A11 1.91760 -0.00004 -0.00074 -0.00046 -0.00120 1.91639 A12 1.91754 -0.00004 -0.00074 -0.00046 -0.00121 1.91633 A13 1.88937 0.00012 -0.00018 0.00084 0.00066 1.89003 A14 1.88942 0.00013 -0.00018 0.00085 0.00066 1.89008 A15 1.82345 0.00006 0.00223 -0.00009 0.00214 1.82558 A16 2.14934 0.00012 -0.00030 0.00085 0.00055 2.14990 A17 2.03350 -0.00005 -0.00030 -0.00028 -0.00058 2.03292 A18 2.10034 -0.00007 0.00060 -0.00057 0.00003 2.10037 A19 2.11752 0.00008 0.00041 -0.00025 0.00017 2.11768 A20 2.09934 0.00008 0.00034 0.00071 0.00105 2.10039 A21 2.06632 -0.00015 -0.00075 -0.00046 -0.00121 2.06511 A22 2.11752 0.00008 0.00041 -0.00024 0.00017 2.11768 A23 2.09934 0.00008 0.00034 0.00071 0.00105 2.10039 A24 2.06633 -0.00015 -0.00075 -0.00046 -0.00121 2.06511 D1 0.00087 0.00000 0.00001 0.00006 0.00007 0.00094 D2 2.15894 -0.00009 -0.00120 -0.00031 -0.00151 2.15743 D3 -2.15721 0.00010 0.00122 0.00043 0.00164 -2.15557 D4 -3.14090 0.00000 0.00002 0.00004 0.00006 -3.14084 D5 -0.98283 -0.00009 -0.00119 -0.00033 -0.00152 -0.98435 D6 0.98420 0.00010 0.00122 0.00041 0.00163 0.98583 D7 -0.00009 0.00000 -0.00001 0.00000 -0.00001 -0.00010 D8 3.14145 0.00000 0.00001 -0.00002 -0.00001 3.14144 D9 -3.14150 0.00000 -0.00001 0.00002 0.00001 -3.14149 D10 0.00004 0.00000 0.00001 0.00000 0.00001 0.00005 D11 -0.00118 0.00000 -0.00002 -0.00009 -0.00010 -0.00128 D12 2.14202 -0.00001 -0.00094 0.00022 -0.00071 2.14131 D13 -2.14440 0.00001 0.00091 -0.00040 0.00050 -2.14389 D14 -2.14442 0.00001 0.00091 -0.00039 0.00052 -2.14390 D15 -0.00122 0.00000 -0.00001 -0.00008 -0.00009 -0.00131 D16 1.99554 0.00002 0.00183 -0.00070 0.00113 1.99667 D17 2.14201 -0.00001 -0.00094 0.00023 -0.00071 2.14130 D18 -1.99797 -0.00002 -0.00186 0.00054 -0.00132 -1.99929 D19 -0.00121 0.00000 -0.00002 -0.00009 -0.00010 -0.00131 D20 0.00084 0.00000 0.00002 0.00006 0.00008 0.00092 D21 -3.14094 0.00000 0.00002 0.00006 0.00008 -3.14086 D22 -2.15725 0.00010 0.00122 0.00043 0.00165 -2.15560 D23 0.98415 0.00010 0.00123 0.00043 0.00166 0.98580 D24 2.15889 -0.00009 -0.00119 -0.00031 -0.00149 2.15740 D25 -0.98289 -0.00009 -0.00118 -0.00031 -0.00149 -0.98438 D26 -0.00006 0.00000 -0.00002 0.00000 -0.00002 -0.00007 D27 3.14146 0.00000 -0.00001 0.00000 -0.00001 3.14145 D28 -3.14145 0.00000 -0.00002 0.00000 -0.00002 -3.14147 D29 0.00006 0.00000 -0.00001 0.00000 -0.00001 0.00006 D30 -0.00037 0.00000 0.00001 -0.00004 -0.00003 -0.00039 D31 3.14128 0.00000 -0.00001 -0.00002 -0.00003 3.14125 D32 3.14130 0.00000 0.00000 -0.00004 -0.00004 3.14126 D33 -0.00024 0.00000 -0.00002 -0.00002 -0.00004 -0.00028 Item Value Threshold Converged? Maximum Force 0.000687 0.000450 NO RMS Force 0.000130 0.000300 YES Maximum Displacement 0.002440 0.001800 NO RMS Displacement 0.000644 0.001200 YES Predicted change in Energy=-3.070945D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.431785 0.151287 0.000023 2 6 0 1.074527 0.032288 -0.000066 3 6 0 1.854666 1.383376 0.000188 4 6 0 0.998574 2.628464 -0.001261 5 6 0 -0.340699 2.597336 -0.001647 6 6 0 -1.074350 1.326757 -0.000757 7 1 0 -0.992406 -0.781940 0.000582 8 1 0 1.373143 -0.570288 0.869647 9 1 0 2.524720 1.426374 0.870750 10 1 0 1.526556 3.580538 -0.001818 11 1 0 -0.911780 3.522895 -0.002573 12 1 0 -2.161445 1.358653 -0.000795 13 1 0 2.526565 1.425555 -0.868973 14 1 0 1.373008 -0.569951 -0.870075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511005 0.000000 3 C 2.597287 1.560145 0.000000 4 C 2.860478 2.597287 1.511006 0.000000 5 C 2.447745 2.929562 2.508651 1.339634 0.000000 6 C 1.339634 2.508649 2.929563 2.447745 1.467180 7 H 1.088674 2.221527 3.576928 3.949033 3.441546 8 H 2.129479 1.099395 2.191945 3.336285 3.705434 9 H 3.335405 2.191997 1.099408 2.129447 3.216030 10 H 3.949033 3.576928 2.221527 1.088674 2.110291 11 H 3.405604 4.016186 3.497252 2.109374 1.087563 12 H 2.109374 3.497250 4.016187 3.405604 2.202148 13 H 3.336277 2.191941 1.099395 2.129477 3.216602 14 H 2.129444 1.099409 2.191994 3.335401 3.704412 6 7 8 9 10 6 C 0.000000 7 H 2.110289 0.000000 8 H 3.216614 2.529011 0.000000 9 H 3.704423 4.243114 2.304948 0.000000 10 H 3.441547 5.037499 4.244095 2.529453 0.000000 11 H 2.202148 4.305591 4.768205 4.119177 2.439017 12 H 1.087563 2.439015 4.119684 4.767003 4.305593 13 H 3.705422 4.244092 2.887312 1.739724 2.529018 14 H 3.216019 2.529460 1.739722 2.888291 4.243113 11 12 13 14 11 H 0.000000 12 H 2.499122 0.000000 13 H 4.119672 4.768192 0.000000 14 H 4.766991 4.119165 2.304938 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 0.138427 -1.430238 -0.000143 2 6 0 -1.225545 -0.780073 0.000403 3 6 0 -1.225547 0.780072 -0.000400 4 6 0 0.138426 1.430239 0.000134 5 6 0 1.282673 0.733590 0.000189 6 6 0 1.282673 -0.733589 -0.000183 7 1 0 0.157273 -2.518749 -0.000329 8 1 0 -1.785898 -1.152890 -0.868897 9 1 0 -1.784752 1.152057 -0.870811 10 1 0 0.157270 2.518750 0.000299 11 1 0 2.240048 1.249561 0.000453 12 1 0 2.240048 -1.249560 -0.000446 13 1 0 -1.785884 1.152883 0.868912 14 1 0 -1.784738 -1.152054 0.870825 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0060627 4.9552380 2.5674403 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.0812378882 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 106 RedAO= T EigKep= 1.02D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 2\cyclohexadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 0.000000 -0.000009 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=17066918. 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) = -233.415879203 A.U. after 7 cycles NFock= 7 Conv=0.43D-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 0.000112236 -0.000012589 0.000002431 2 6 -0.000246639 -0.000187965 -0.000000701 3 6 0.000038192 0.000308326 0.000000209 4 6 0.000067608 -0.000091677 -0.000002324 5 6 -0.000059016 -0.000058528 0.000001860 6 6 0.000021363 0.000080455 -0.000001736 7 1 -0.000035740 -0.000001093 0.000001420 8 1 0.000019617 -0.000019498 -0.000006323 9 1 0.000021512 -0.000005580 -0.000001545 10 1 -0.000017118 0.000031562 -0.000001905 11 1 0.000027026 0.000005764 -0.000000408 12 1 0.000008504 -0.000026238 0.000000606 13 1 0.000027109 -0.000007109 0.000006622 14 1 0.000015345 -0.000015830 0.000001794 ------------------------------------------------------------------- Cartesian Forces: Max 0.000308326 RMS 0.000075434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000259789 RMS 0.000036873 Search for a local minimum. Step number 6 out of a maximum of 81 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 6 DE= -3.24D-06 DEPred=-3.07D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 7.79D-03 DXNew= 1.4052D+00 2.3362D-02 Trust test= 1.06D+00 RLast= 7.79D-03 DXMaxT set to 8.36D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.02151 0.02153 0.02154 0.02155 0.02155 Eigenvalues --- 0.02156 0.02156 0.04573 0.04771 0.05492 Eigenvalues --- 0.06551 0.10033 0.10554 0.10583 0.12858 Eigenvalues --- 0.15465 0.15982 0.16000 0.16000 0.21944 Eigenvalues --- 0.22000 0.22114 0.31239 0.33713 0.33721 Eigenvalues --- 0.33733 0.34020 0.37230 0.37230 0.37230 Eigenvalues --- 0.37254 0.42329 0.43279 0.46194 0.46453 Eigenvalues --- 0.61760 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-1.58176128D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.08252 -0.09113 0.00861 Iteration 1 RMS(Cart)= 0.00013310 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85538 -0.00008 0.00005 -0.00020 -0.00015 2.85523 R2 2.53154 0.00001 -0.00002 0.00000 -0.00003 2.53152 R3 2.05730 0.00002 -0.00003 0.00008 0.00006 2.05735 R4 2.94825 0.00026 0.00018 0.00054 0.00073 2.94897 R5 2.07756 0.00001 -0.00004 0.00002 -0.00002 2.07754 R6 2.07758 0.00001 -0.00004 0.00002 -0.00002 2.07757 R7 2.85539 -0.00008 0.00005 -0.00020 -0.00015 2.85523 R8 2.07758 0.00001 -0.00004 0.00002 -0.00001 2.07757 R9 2.07756 0.00001 -0.00004 0.00002 -0.00002 2.07754 R10 2.53154 0.00001 -0.00002 0.00000 -0.00003 2.53152 R11 2.05730 0.00002 -0.00003 0.00008 0.00006 2.05735 R12 2.77257 -0.00005 -0.00003 -0.00009 -0.00012 2.77245 R13 2.05520 -0.00001 0.00000 -0.00002 -0.00003 2.05517 R14 2.05520 -0.00001 0.00000 -0.00002 -0.00003 2.05517 A1 2.14990 0.00000 0.00006 -0.00004 0.00001 2.14991 A2 2.03292 0.00003 -0.00004 0.00019 0.00015 2.03307 A3 2.10037 -0.00003 -0.00002 -0.00015 -0.00017 2.10020 A4 2.01561 -0.00003 -0.00006 -0.00003 -0.00008 2.01552 A5 1.89009 0.00002 0.00006 0.00008 0.00014 1.89023 A6 1.89003 0.00002 0.00006 0.00008 0.00014 1.89017 A7 1.91633 0.00001 -0.00007 -0.00001 -0.00008 1.91625 A8 1.91639 0.00001 -0.00007 0.00000 -0.00008 1.91631 A9 1.82558 -0.00002 0.00010 -0.00012 -0.00002 1.82556 A10 2.01561 -0.00003 -0.00005 -0.00003 -0.00008 2.01552 A11 1.91639 0.00001 -0.00007 -0.00001 -0.00008 1.91631 A12 1.91633 0.00001 -0.00007 -0.00001 -0.00008 1.91625 A13 1.89003 0.00002 0.00006 0.00008 0.00014 1.89017 A14 1.89008 0.00002 0.00006 0.00008 0.00014 1.89022 A15 1.82558 -0.00002 0.00010 -0.00012 -0.00003 1.82556 A16 2.14990 0.00000 0.00006 -0.00004 0.00001 2.14991 A17 2.03292 0.00003 -0.00004 0.00019 0.00016 2.03307 A18 2.10037 -0.00003 -0.00002 -0.00015 -0.00017 2.10020 A19 2.11768 0.00002 0.00000 0.00007 0.00007 2.11775 A20 2.10039 -0.00004 0.00007 -0.00022 -0.00015 2.10024 A21 2.06511 0.00002 -0.00007 0.00015 0.00008 2.06519 A22 2.11768 0.00002 0.00000 0.00007 0.00007 2.11775 A23 2.10039 -0.00004 0.00007 -0.00022 -0.00015 2.10024 A24 2.06511 0.00002 -0.00007 0.00015 0.00008 2.06519 D1 0.00094 0.00000 0.00001 0.00006 0.00007 0.00101 D2 2.15743 0.00000 -0.00008 0.00009 0.00001 2.15744 D3 -2.15557 0.00000 0.00009 0.00003 0.00012 -2.15545 D4 -3.14084 0.00000 0.00000 0.00005 0.00005 -3.14079 D5 -0.98435 0.00000 -0.00008 0.00008 0.00000 -0.98435 D6 0.98583 0.00000 0.00009 0.00002 0.00011 0.98594 D7 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D8 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D9 -3.14149 0.00000 0.00000 0.00001 0.00001 -3.14148 D10 0.00005 0.00000 0.00000 0.00001 0.00001 0.00006 D11 -0.00128 0.00000 -0.00001 -0.00009 -0.00010 -0.00138 D12 2.14131 0.00000 -0.00002 -0.00001 -0.00004 2.14127 D13 -2.14389 -0.00001 0.00001 -0.00017 -0.00016 -2.14405 D14 -2.14390 -0.00001 0.00001 -0.00016 -0.00015 -2.14406 D15 -0.00131 0.00000 -0.00001 -0.00009 -0.00009 -0.00141 D16 1.99667 -0.00001 0.00003 -0.00024 -0.00022 1.99645 D17 2.14130 0.00000 -0.00002 -0.00001 -0.00004 2.14126 D18 -1.99929 0.00001 -0.00004 0.00006 0.00002 -1.99927 D19 -0.00131 0.00000 -0.00001 -0.00009 -0.00010 -0.00141 D20 0.00092 0.00000 0.00001 0.00007 0.00008 0.00100 D21 -3.14086 0.00000 0.00001 0.00006 0.00006 -3.14080 D22 -2.15560 0.00000 0.00009 0.00004 0.00013 -2.15547 D23 0.98580 0.00000 0.00009 0.00002 0.00012 0.98592 D24 2.15740 0.00000 -0.00008 0.00010 0.00002 2.15742 D25 -0.98438 0.00000 -0.00008 0.00009 0.00001 -0.98437 D26 -0.00007 0.00000 0.00000 -0.00001 -0.00001 -0.00008 D27 3.14145 0.00000 0.00000 -0.00001 -0.00001 3.14144 D28 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D29 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D30 -0.00039 0.00000 0.00000 -0.00003 -0.00003 -0.00042 D31 3.14125 0.00000 0.00000 -0.00003 -0.00003 3.14122 D32 3.14126 0.00000 0.00000 -0.00003 -0.00003 3.14124 D33 -0.00028 0.00000 0.00000 -0.00002 -0.00002 -0.00030 Item Value Threshold Converged? Maximum Force 0.000260 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.000487 0.001800 YES RMS Displacement 0.000133 0.001200 YES Predicted change in Energy=-1.349738D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.511 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.3396 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0887 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5601 -DE/DX = 0.0003 ! ! R5 R(2,8) 1.0994 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0994 -DE/DX = 0.0 ! ! R7 R(3,4) 1.511 -DE/DX = -0.0001 ! ! R8 R(3,9) 1.0994 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0994 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3396 -DE/DX = 0.0 ! ! R11 R(4,10) 1.0887 -DE/DX = 0.0 ! ! R12 R(5,6) 1.4672 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0876 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0876 -DE/DX = 0.0 ! ! A1 A(2,1,6) 123.18 -DE/DX = 0.0 ! ! A2 A(2,1,7) 116.4777 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.3423 -DE/DX = 0.0 ! ! A4 A(1,2,3) 115.4858 -DE/DX = 0.0 ! ! A5 A(1,2,8) 108.2941 -DE/DX = 0.0 ! ! A6 A(1,2,14) 108.2906 -DE/DX = 0.0 ! ! A7 A(3,2,8) 109.7979 -DE/DX = 0.0 ! ! A8 A(3,2,14) 109.8009 -DE/DX = 0.0 ! ! A9 A(8,2,14) 104.598 -DE/DX = 0.0 ! ! A10 A(2,3,4) 115.4857 -DE/DX = 0.0 ! ! A11 A(2,3,9) 109.8012 -DE/DX = 0.0 ! ! A12 A(2,3,13) 109.7976 -DE/DX = 0.0 ! ! A13 A(4,3,9) 108.2907 -DE/DX = 0.0 ! ! A14 A(4,3,13) 108.2938 -DE/DX = 0.0 ! ! A15 A(9,3,13) 104.5982 -DE/DX = 0.0 ! ! A16 A(3,4,5) 123.18 -DE/DX = 0.0 ! ! A17 A(3,4,10) 116.4776 -DE/DX = 0.0 ! ! A18 A(5,4,10) 120.3424 -DE/DX = 0.0 ! ! A19 A(4,5,6) 121.3342 -DE/DX = 0.0 ! ! A20 A(4,5,11) 120.3436 -DE/DX = 0.0 ! ! A21 A(6,5,11) 118.3221 -DE/DX = 0.0 ! ! A22 A(1,6,5) 121.3342 -DE/DX = 0.0 ! ! A23 A(1,6,12) 120.3436 -DE/DX = 0.0 ! ! A24 A(5,6,12) 118.3222 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.054 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 123.6118 -DE/DX = 0.0 ! ! D3 D(6,1,2,14) -123.505 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -179.9569 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -56.3991 -DE/DX = 0.0 ! ! D6 D(7,1,2,14) 56.4841 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0055 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) 179.9914 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) -179.9942 -DE/DX = 0.0 ! ! D10 D(7,1,6,12) 0.0027 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -0.0735 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 122.6879 -DE/DX = 0.0 ! ! D13 D(1,2,3,13) -122.836 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -122.8367 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -0.0753 -DE/DX = 0.0 ! ! D16 D(8,2,3,13) 114.4008 -DE/DX = 0.0 ! ! D17 D(14,2,3,4) 122.6875 -DE/DX = 0.0 ! ! D18 D(14,2,3,9) -114.5511 -DE/DX = 0.0 ! ! D19 D(14,2,3,13) -0.075 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 0.0527 -DE/DX = 0.0 ! ! D21 D(2,3,4,10) -179.9581 -DE/DX = 0.0 ! ! D22 D(9,3,4,5) -123.5067 -DE/DX = 0.0 ! ! D23 D(9,3,4,10) 56.4824 -DE/DX = 0.0 ! ! D24 D(13,3,4,5) 123.6099 -DE/DX = 0.0 ! ! D25 D(13,3,4,10) -56.4009 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) -0.0042 -DE/DX = 0.0 ! ! D27 D(3,4,5,11) 179.992 -DE/DX = 0.0 ! ! D28 D(10,4,5,6) -179.9929 -DE/DX = 0.0 ! ! D29 D(10,4,5,11) 0.0033 -DE/DX = 0.0 ! ! D30 D(4,5,6,1) -0.0225 -DE/DX = 0.0 ! ! D31 D(4,5,6,12) 179.9805 -DE/DX = 0.0 ! ! D32 D(11,5,6,1) 179.9812 -DE/DX = 0.0 ! ! D33 D(11,5,6,12) -0.0158 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.431785 0.151287 0.000023 2 6 0 1.074527 0.032288 -0.000066 3 6 0 1.854666 1.383376 0.000188 4 6 0 0.998574 2.628464 -0.001261 5 6 0 -0.340699 2.597336 -0.001647 6 6 0 -1.074350 1.326757 -0.000757 7 1 0 -0.992406 -0.781940 0.000582 8 1 0 1.373143 -0.570288 0.869647 9 1 0 2.524720 1.426374 0.870750 10 1 0 1.526556 3.580538 -0.001818 11 1 0 -0.911780 3.522895 -0.002573 12 1 0 -2.161445 1.358653 -0.000795 13 1 0 2.526565 1.425555 -0.868973 14 1 0 1.373008 -0.569951 -0.870075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511005 0.000000 3 C 2.597287 1.560145 0.000000 4 C 2.860478 2.597287 1.511006 0.000000 5 C 2.447745 2.929562 2.508651 1.339634 0.000000 6 C 1.339634 2.508649 2.929563 2.447745 1.467180 7 H 1.088674 2.221527 3.576928 3.949033 3.441546 8 H 2.129479 1.099395 2.191945 3.336285 3.705434 9 H 3.335405 2.191997 1.099408 2.129447 3.216030 10 H 3.949033 3.576928 2.221527 1.088674 2.110291 11 H 3.405604 4.016186 3.497252 2.109374 1.087563 12 H 2.109374 3.497250 4.016187 3.405604 2.202148 13 H 3.336277 2.191941 1.099395 2.129477 3.216602 14 H 2.129444 1.099409 2.191994 3.335401 3.704412 6 7 8 9 10 6 C 0.000000 7 H 2.110289 0.000000 8 H 3.216614 2.529011 0.000000 9 H 3.704423 4.243114 2.304948 0.000000 10 H 3.441547 5.037499 4.244095 2.529453 0.000000 11 H 2.202148 4.305591 4.768205 4.119177 2.439017 12 H 1.087563 2.439015 4.119684 4.767003 4.305593 13 H 3.705422 4.244092 2.887312 1.739724 2.529018 14 H 3.216019 2.529460 1.739722 2.888291 4.243113 11 12 13 14 11 H 0.000000 12 H 2.499122 0.000000 13 H 4.119672 4.768192 0.000000 14 H 4.766991 4.119165 2.304938 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 0.138427 -1.430238 -0.000143 2 6 0 -1.225545 -0.780073 0.000403 3 6 0 -1.225547 0.780072 -0.000400 4 6 0 0.138426 1.430239 0.000134 5 6 0 1.282673 0.733590 0.000189 6 6 0 1.282673 -0.733589 -0.000183 7 1 0 0.157273 -2.518749 -0.000329 8 1 0 -1.785898 -1.152890 -0.868897 9 1 0 -1.784752 1.152057 -0.870811 10 1 0 0.157270 2.518750 0.000299 11 1 0 2.240048 1.249561 0.000453 12 1 0 2.240048 -1.249560 -0.000446 13 1 0 -1.785884 1.152883 0.868912 14 1 0 -1.784738 -1.152054 0.870825 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0060627 4.9552380 2.5674403 ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18741 -10.18724 -10.18048 -10.18047 -10.17665 Alpha occ. eigenvalues -- -10.17633 -0.82540 -0.73613 -0.73515 -0.61664 Alpha occ. eigenvalues -- -0.58310 -0.49760 -0.46820 -0.44959 -0.41836 Alpha occ. eigenvalues -- -0.40739 -0.38132 -0.36211 -0.32705 -0.31686 Alpha occ. eigenvalues -- -0.30190 -0.20102 Alpha virt. eigenvalues -- -0.01513 0.09141 0.10788 0.12717 0.13231 Alpha virt. eigenvalues -- 0.14660 0.16634 0.16929 0.19669 0.23047 Alpha virt. eigenvalues -- 0.23494 0.25178 0.27227 0.34405 0.45216 Alpha virt. eigenvalues -- 0.48772 0.51851 0.53577 0.54085 0.58499 Alpha virt. eigenvalues -- 0.59447 0.61456 0.63038 0.63667 0.64459 Alpha virt. eigenvalues -- 0.66692 0.68686 0.70965 0.71264 0.76884 Alpha virt. eigenvalues -- 0.84880 0.85092 0.86173 0.87788 0.88192 Alpha virt. eigenvalues -- 0.91193 0.92532 0.93490 0.93835 0.95111 Alpha virt. eigenvalues -- 0.97220 1.07066 1.12597 1.18341 1.21302 Alpha virt. eigenvalues -- 1.27396 1.34117 1.46806 1.47633 1.50811 Alpha virt. eigenvalues -- 1.51657 1.69097 1.70335 1.82014 1.84334 Alpha virt. eigenvalues -- 1.87779 1.89317 1.90652 2.00469 2.00657 Alpha virt. eigenvalues -- 2.01311 2.11765 2.14847 2.20285 2.21616 Alpha virt. eigenvalues -- 2.23168 2.33551 2.35164 2.44289 2.49111 Alpha virt. eigenvalues -- 2.54550 2.59219 2.63797 2.66344 2.69065 Alpha virt. eigenvalues -- 2.72067 2.98107 3.22044 4.07853 4.16279 Alpha virt. eigenvalues -- 4.17520 4.34686 4.40341 4.66776 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.899101 0.371702 -0.026145 -0.029683 -0.030219 0.677104 2 C 0.371702 5.051436 0.340512 -0.026145 -0.032059 -0.023981 3 C -0.026145 0.340512 5.051435 0.371702 -0.023981 -0.032059 4 C -0.029683 -0.026145 0.371702 4.899102 0.677104 -0.030219 5 C -0.030219 -0.032059 -0.023981 0.677104 4.827014 0.418825 6 C 0.677104 -0.023981 -0.032059 -0.030219 0.418825 4.827014 7 H 0.359984 -0.054517 0.004240 0.000067 0.005725 -0.036250 8 H -0.033729 0.366632 -0.030801 0.001565 0.001407 -0.001522 9 H 0.001558 -0.030805 0.366625 -0.033748 -0.001542 0.001412 10 H 0.000067 0.004240 -0.054517 0.359984 -0.036250 0.005725 11 H 0.006263 -0.000128 0.006706 -0.051078 0.362077 -0.049075 12 H -0.051078 0.006706 -0.000128 0.006263 -0.049075 0.362077 13 H 0.001565 -0.030801 0.366633 -0.033729 -0.001522 0.001407 14 H -0.033749 0.366626 -0.030805 0.001558 0.001412 -0.001542 7 8 9 10 11 12 1 C 0.359984 -0.033729 0.001558 0.000067 0.006263 -0.051078 2 C -0.054517 0.366632 -0.030805 0.004240 -0.000128 0.006706 3 C 0.004240 -0.030801 0.366625 -0.054517 0.006706 -0.000128 4 C 0.000067 0.001565 -0.033748 0.359984 -0.051078 0.006263 5 C 0.005725 0.001407 -0.001542 -0.036250 0.362077 -0.049075 6 C -0.036250 -0.001522 0.001412 0.005725 -0.049075 0.362077 7 H 0.608614 -0.000523 -0.000127 0.000008 -0.000156 -0.008815 8 H -0.000523 0.597664 -0.011793 -0.000127 0.000012 -0.000178 9 H -0.000127 -0.011793 0.597672 -0.000510 -0.000179 0.000012 10 H 0.000008 -0.000127 -0.000510 0.608614 -0.008815 -0.000156 11 H -0.000156 0.000012 -0.000179 -0.008815 0.619920 -0.005893 12 H -0.008815 -0.000178 0.000012 -0.000156 -0.005893 0.619919 13 H -0.000127 0.004591 -0.042276 -0.000523 -0.000178 0.000012 14 H -0.000510 -0.042276 0.004600 -0.000127 0.000012 -0.000179 13 14 1 C 0.001565 -0.033749 2 C -0.030801 0.366626 3 C 0.366633 -0.030805 4 C -0.033729 0.001558 5 C -0.001522 0.001412 6 C 0.001407 -0.001542 7 H -0.000127 -0.000510 8 H 0.004591 -0.042276 9 H -0.042276 0.004600 10 H -0.000523 -0.000127 11 H -0.000178 0.000012 12 H 0.000012 -0.000179 13 H 0.597663 -0.011793 14 H -0.011793 0.597672 Mulliken charges: 1 1 C -0.112743 2 C -0.309418 3 C -0.309418 4 C -0.112743 5 C -0.118916 6 C -0.118916 7 H 0.122386 8 H 0.149079 9 H 0.149100 10 H 0.122386 11 H 0.120512 12 H 0.120512 13 H 0.149079 14 H 0.149100 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009643 2 C -0.011239 3 C -0.011239 4 C 0.009643 5 C 0.001596 6 C 0.001596 Electronic spatial extent (au): = 519.9502 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5482 Y= 0.0000 Z= 0.0000 Tot= 0.5482 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1314 YY= -34.4947 ZZ= -38.5451 XY= 0.0000 XZ= 0.0000 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5923 YY= 1.2290 ZZ= -2.8213 XY= 0.0000 XZ= 0.0000 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.0805 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.1045 XXY= 0.0000 XXZ= 0.0000 XZZ= -3.7759 YZZ= 0.0000 YYZ= -0.0001 XYZ= 0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -320.6261 YYYY= -307.5369 ZZZZ= -53.1027 XXXY= 0.0000 XXXZ= 0.0001 YYYX= 0.0000 YYYZ= 0.0067 ZZZX= -0.0001 ZZZY= -0.0051 XXYY= -106.5907 XXZZ= -64.2206 YYZZ= -67.0387 XXYZ= 0.0065 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.170812378882D+02 E-N=-9.739565033967D+02 KE= 2.310633977459D+02 1|1| IMPERIAL COLLEGE-CHWS-271|FOpt|RB3LYP|6-31G(d)|C6H8|DR1615|28-Nov -2017|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ult rafine||Title Card Required||0,1|C,-0.4317846767,0.1512870971,0.000023 2869|C,1.0745268026,0.0322883582,-0.0000655514|C,1.8546656773,1.383375 7114,0.0001883407|C,0.9985736718,2.6284640423,-0.0012607648|C,-0.34069 87528,2.5973357878,-0.0016465419|C,-1.0743500559,1.3267567217,-0.00075 74007|H,-0.9924062408,-0.7819404985,0.0005822708|H,1.3731431832,-0.570 2875314,0.8696473352|H,2.5247197715,1.4263737381,0.870749672|H,1.52655 56393,3.5805383018,-0.0018180626|H,-0.9117799039,3.5228945729,-0.00257 30343|H,-2.1614453288,1.3586525055,-0.0007946681|H,2.5265649495,1.4255 548005,-0.8689733161|H,1.3730082837,-0.5699510074,-0.8700749557||Versi on=EM64W-G09RevD.01|State=1-A|HF=-233.4158792|RMSD=4.305e-009|RMSF=7.5 43e-005|Dipole=0.1867914,-0.1078565,0.0001085|Quadrupole=1.1163213,0.9 812812,-2.0976025,-0.1169683,0.0007196,-0.0020557|PG=C01 [X(C6H8)]||@ GOOD SENSE ABOUT TRIVIALITIES IS BETTER THAN NONSENSE ABOUT THINGS THAT MATTER -- MAX BEERBOHM Job cpu time: 0 days 0 hours 5 minutes 27.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 28 09:08:20 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) 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=1,11=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: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 2\cyclohexadiene_opt.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.4317846767,0.1512870971,0.0000232869 C,0,1.0745268026,0.0322883582,-0.0000655514 C,0,1.8546656773,1.3833757114,0.0001883407 C,0,0.9985736718,2.6284640423,-0.0012607648 C,0,-0.3406987528,2.5973357878,-0.0016465419 C,0,-1.0743500559,1.3267567217,-0.0007574007 H,0,-0.9924062408,-0.7819404985,0.0005822708 H,0,1.3731431832,-0.5702875314,0.8696473352 H,0,2.5247197715,1.4263737381,0.870749672 H,0,1.5265556393,3.5805383018,-0.0018180626 H,0,-0.9117799039,3.5228945729,-0.0025730343 H,0,-2.1614453288,1.3586525055,-0.0007946681 H,0,2.5265649495,1.4255548005,-0.8689733161 H,0,1.3730082837,-0.5699510074,-0.8700749557 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.511 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3396 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0887 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5601 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0994 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.0994 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.511 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.0994 calculate D2E/DX2 analytically ! ! R9 R(3,13) 1.0994 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3396 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.0887 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.4672 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0876 calculate D2E/DX2 analytically ! ! R14 R(6,12) 1.0876 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 123.18 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 116.4777 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.3423 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 115.4858 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 108.2941 calculate D2E/DX2 analytically ! ! A6 A(1,2,14) 108.2906 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 109.7979 calculate D2E/DX2 analytically ! ! A8 A(3,2,14) 109.8009 calculate D2E/DX2 analytically ! ! A9 A(8,2,14) 104.598 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 115.4857 calculate D2E/DX2 analytically ! ! A11 A(2,3,9) 109.8012 calculate D2E/DX2 analytically ! ! A12 A(2,3,13) 109.7976 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 108.2907 calculate D2E/DX2 analytically ! ! A14 A(4,3,13) 108.2938 calculate D2E/DX2 analytically ! ! A15 A(9,3,13) 104.5982 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 123.18 calculate D2E/DX2 analytically ! ! A17 A(3,4,10) 116.4776 calculate D2E/DX2 analytically ! ! A18 A(5,4,10) 120.3424 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 121.3342 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 120.3436 calculate D2E/DX2 analytically ! ! A21 A(6,5,11) 118.3221 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 121.3342 calculate D2E/DX2 analytically ! ! A23 A(1,6,12) 120.3436 calculate D2E/DX2 analytically ! ! A24 A(5,6,12) 118.3222 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.054 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 123.6118 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,14) -123.505 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) -179.9569 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -56.3991 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,14) 56.4841 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.0055 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) 179.9914 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) -179.9942 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,12) 0.0027 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -0.0735 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 122.6879 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,13) -122.836 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -122.8367 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) -0.0753 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,13) 114.4008 calculate D2E/DX2 analytically ! ! D17 D(14,2,3,4) 122.6875 calculate D2E/DX2 analytically ! ! D18 D(14,2,3,9) -114.5511 calculate D2E/DX2 analytically ! ! D19 D(14,2,3,13) -0.075 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) 0.0527 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,10) -179.9581 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,5) -123.5067 calculate D2E/DX2 analytically ! ! D23 D(9,3,4,10) 56.4824 calculate D2E/DX2 analytically ! ! D24 D(13,3,4,5) 123.6099 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,10) -56.4009 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,6) -0.0042 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,11) 179.992 calculate D2E/DX2 analytically ! ! D28 D(10,4,5,6) -179.9929 calculate D2E/DX2 analytically ! ! D29 D(10,4,5,11) 0.0033 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,1) -0.0225 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,12) 179.9805 calculate D2E/DX2 analytically ! ! D32 D(11,5,6,1) 179.9812 calculate D2E/DX2 analytically ! ! D33 D(11,5,6,12) -0.0158 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 -0.431785 0.151287 0.000023 2 6 0 1.074527 0.032288 -0.000066 3 6 0 1.854666 1.383376 0.000188 4 6 0 0.998574 2.628464 -0.001261 5 6 0 -0.340699 2.597336 -0.001647 6 6 0 -1.074350 1.326757 -0.000757 7 1 0 -0.992406 -0.781940 0.000582 8 1 0 1.373143 -0.570288 0.869647 9 1 0 2.524720 1.426374 0.870750 10 1 0 1.526556 3.580538 -0.001818 11 1 0 -0.911780 3.522895 -0.002573 12 1 0 -2.161445 1.358653 -0.000795 13 1 0 2.526565 1.425555 -0.868973 14 1 0 1.373008 -0.569951 -0.870075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511005 0.000000 3 C 2.597287 1.560145 0.000000 4 C 2.860478 2.597287 1.511006 0.000000 5 C 2.447745 2.929562 2.508651 1.339634 0.000000 6 C 1.339634 2.508649 2.929563 2.447745 1.467180 7 H 1.088674 2.221527 3.576928 3.949033 3.441546 8 H 2.129479 1.099395 2.191945 3.336285 3.705434 9 H 3.335405 2.191997 1.099408 2.129447 3.216030 10 H 3.949033 3.576928 2.221527 1.088674 2.110291 11 H 3.405604 4.016186 3.497252 2.109374 1.087563 12 H 2.109374 3.497250 4.016187 3.405604 2.202148 13 H 3.336277 2.191941 1.099395 2.129477 3.216602 14 H 2.129444 1.099409 2.191994 3.335401 3.704412 6 7 8 9 10 6 C 0.000000 7 H 2.110289 0.000000 8 H 3.216614 2.529011 0.000000 9 H 3.704423 4.243114 2.304948 0.000000 10 H 3.441547 5.037499 4.244095 2.529453 0.000000 11 H 2.202148 4.305591 4.768205 4.119177 2.439017 12 H 1.087563 2.439015 4.119684 4.767003 4.305593 13 H 3.705422 4.244092 2.887312 1.739724 2.529018 14 H 3.216019 2.529460 1.739722 2.888291 4.243113 11 12 13 14 11 H 0.000000 12 H 2.499122 0.000000 13 H 4.119672 4.768192 0.000000 14 H 4.766991 4.119165 2.304938 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 0.138427 -1.430238 -0.000143 2 6 0 -1.225545 -0.780073 0.000403 3 6 0 -1.225547 0.780072 -0.000400 4 6 0 0.138426 1.430239 0.000134 5 6 0 1.282673 0.733590 0.000189 6 6 0 1.282673 -0.733589 -0.000183 7 1 0 0.157273 -2.518749 -0.000329 8 1 0 -1.785898 -1.152890 -0.868897 9 1 0 -1.784752 1.152057 -0.870811 10 1 0 0.157270 2.518750 0.000299 11 1 0 2.240048 1.249561 0.000453 12 1 0 2.240048 -1.249560 -0.000446 13 1 0 -1.785884 1.152883 0.868912 14 1 0 -1.784738 -1.152054 0.870825 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0060627 4.9552380 2.5674403 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.0812378882 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 106 RedAO= T EigKep= 1.02D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 2\cyclohexadiene_opt.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=17066918. 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) = -233.415879203 A.U. after 1 cycles NFock= 1 Conv=0.29D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 106 NOA= 22 NOB= 22 NVA= 84 NVB= 84 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 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=17015245. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 4.11D-15 2.22D-09 XBig12= 7.96D+01 7.09D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 4.11D-15 2.22D-09 XBig12= 1.01D+01 1.05D+00. 42 vectors produced by pass 2 Test12= 4.11D-15 2.22D-09 XBig12= 7.03D-02 7.83D-02. 42 vectors produced by pass 3 Test12= 4.11D-15 2.22D-09 XBig12= 9.71D-05 2.10D-03. 42 vectors produced by pass 4 Test12= 4.11D-15 2.22D-09 XBig12= 7.00D-08 7.38D-05. 22 vectors produced by pass 5 Test12= 4.11D-15 2.22D-09 XBig12= 3.86D-11 1.34D-06. 3 vectors produced by pass 6 Test12= 4.11D-15 2.22D-09 XBig12= 2.81D-14 2.72D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 235 with 45 vectors. Isotropic polarizability for W= 0.000000 57.74 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18741 -10.18724 -10.18048 -10.18047 -10.17665 Alpha occ. eigenvalues -- -10.17633 -0.82540 -0.73613 -0.73515 -0.61664 Alpha occ. eigenvalues -- -0.58310 -0.49760 -0.46820 -0.44959 -0.41836 Alpha occ. eigenvalues -- -0.40739 -0.38132 -0.36211 -0.32705 -0.31686 Alpha occ. eigenvalues -- -0.30190 -0.20102 Alpha virt. eigenvalues -- -0.01513 0.09141 0.10788 0.12717 0.13231 Alpha virt. eigenvalues -- 0.14660 0.16634 0.16929 0.19669 0.23047 Alpha virt. eigenvalues -- 0.23494 0.25178 0.27227 0.34405 0.45216 Alpha virt. eigenvalues -- 0.48772 0.51851 0.53577 0.54085 0.58499 Alpha virt. eigenvalues -- 0.59447 0.61456 0.63038 0.63667 0.64459 Alpha virt. eigenvalues -- 0.66692 0.68686 0.70965 0.71264 0.76884 Alpha virt. eigenvalues -- 0.84880 0.85092 0.86173 0.87788 0.88192 Alpha virt. eigenvalues -- 0.91193 0.92532 0.93490 0.93835 0.95111 Alpha virt. eigenvalues -- 0.97220 1.07066 1.12597 1.18341 1.21302 Alpha virt. eigenvalues -- 1.27396 1.34117 1.46806 1.47633 1.50811 Alpha virt. eigenvalues -- 1.51657 1.69097 1.70335 1.82014 1.84334 Alpha virt. eigenvalues -- 1.87779 1.89317 1.90652 2.00469 2.00657 Alpha virt. eigenvalues -- 2.01311 2.11765 2.14847 2.20285 2.21616 Alpha virt. eigenvalues -- 2.23168 2.33551 2.35164 2.44289 2.49111 Alpha virt. eigenvalues -- 2.54550 2.59219 2.63797 2.66344 2.69065 Alpha virt. eigenvalues -- 2.72067 2.98107 3.22044 4.07853 4.16279 Alpha virt. eigenvalues -- 4.17520 4.34686 4.40341 4.66776 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.899101 0.371702 -0.026145 -0.029683 -0.030219 0.677105 2 C 0.371702 5.051436 0.340512 -0.026145 -0.032059 -0.023981 3 C -0.026145 0.340512 5.051436 0.371702 -0.023981 -0.032059 4 C -0.029683 -0.026145 0.371702 4.899102 0.677104 -0.030219 5 C -0.030219 -0.032059 -0.023981 0.677104 4.827014 0.418825 6 C 0.677105 -0.023981 -0.032059 -0.030219 0.418825 4.827014 7 H 0.359984 -0.054517 0.004240 0.000067 0.005725 -0.036250 8 H -0.033729 0.366632 -0.030801 0.001565 0.001407 -0.001522 9 H 0.001558 -0.030805 0.366625 -0.033748 -0.001542 0.001412 10 H 0.000067 0.004240 -0.054517 0.359984 -0.036250 0.005725 11 H 0.006263 -0.000128 0.006706 -0.051078 0.362077 -0.049075 12 H -0.051078 0.006706 -0.000128 0.006263 -0.049075 0.362077 13 H 0.001565 -0.030801 0.366633 -0.033729 -0.001522 0.001407 14 H -0.033749 0.366626 -0.030805 0.001558 0.001412 -0.001542 7 8 9 10 11 12 1 C 0.359984 -0.033729 0.001558 0.000067 0.006263 -0.051078 2 C -0.054517 0.366632 -0.030805 0.004240 -0.000128 0.006706 3 C 0.004240 -0.030801 0.366625 -0.054517 0.006706 -0.000128 4 C 0.000067 0.001565 -0.033748 0.359984 -0.051078 0.006263 5 C 0.005725 0.001407 -0.001542 -0.036250 0.362077 -0.049075 6 C -0.036250 -0.001522 0.001412 0.005725 -0.049075 0.362077 7 H 0.608614 -0.000523 -0.000127 0.000008 -0.000156 -0.008815 8 H -0.000523 0.597663 -0.011793 -0.000127 0.000012 -0.000178 9 H -0.000127 -0.011793 0.597671 -0.000510 -0.000179 0.000012 10 H 0.000008 -0.000127 -0.000510 0.608614 -0.008815 -0.000156 11 H -0.000156 0.000012 -0.000179 -0.008815 0.619919 -0.005893 12 H -0.008815 -0.000178 0.000012 -0.000156 -0.005893 0.619919 13 H -0.000127 0.004591 -0.042276 -0.000523 -0.000178 0.000012 14 H -0.000510 -0.042276 0.004600 -0.000127 0.000012 -0.000179 13 14 1 C 0.001565 -0.033749 2 C -0.030801 0.366626 3 C 0.366633 -0.030805 4 C -0.033729 0.001558 5 C -0.001522 0.001412 6 C 0.001407 -0.001542 7 H -0.000127 -0.000510 8 H 0.004591 -0.042276 9 H -0.042276 0.004600 10 H -0.000523 -0.000127 11 H -0.000178 0.000012 12 H 0.000012 -0.000179 13 H 0.597663 -0.011793 14 H -0.011793 0.597672 Mulliken charges: 1 1 C -0.112742 2 C -0.309418 3 C -0.309418 4 C -0.112743 5 C -0.118916 6 C -0.118916 7 H 0.122386 8 H 0.149079 9 H 0.149100 10 H 0.122386 11 H 0.120512 12 H 0.120512 13 H 0.149079 14 H 0.149100 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009643 2 C -0.011239 3 C -0.011239 4 C 0.009643 5 C 0.001596 6 C 0.001596 APT charges: 1 1 C -0.011269 2 C 0.086289 3 C 0.086289 4 C -0.011270 5 C 0.006818 6 C 0.006817 7 H -0.010284 8 H -0.035710 9 H -0.035736 10 H -0.010284 11 H -0.000107 12 H -0.000107 13 H -0.035710 14 H -0.035736 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.021554 2 C 0.014843 3 C 0.014844 4 C -0.021554 5 C 0.006711 6 C 0.006710 Electronic spatial extent (au): = 519.9502 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5482 Y= 0.0000 Z= 0.0000 Tot= 0.5482 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1314 YY= -34.4947 ZZ= -38.5451 XY= 0.0000 XZ= 0.0000 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5923 YY= 1.2290 ZZ= -2.8214 XY= 0.0000 XZ= 0.0000 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.0805 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.1045 XXY= 0.0000 XXZ= 0.0000 XZZ= -3.7760 YZZ= 0.0000 YYZ= -0.0001 XYZ= 0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -320.6261 YYYY= -307.5369 ZZZZ= -53.1027 XXXY= 0.0000 XXXZ= 0.0001 YYYX= 0.0000 YYYZ= 0.0067 ZZZX= -0.0001 ZZZY= -0.0051 XXYY= -106.5907 XXZZ= -64.2206 YYZZ= -67.0387 XXYZ= 0.0065 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.170812378882D+02 E-N=-9.739565065645D+02 KE= 2.310633986798D+02 Exact polarizability: 69.979 0.000 70.221 0.000 0.002 33.033 Approx polarizability: 105.743 0.000 105.372 0.000 0.004 48.424 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 --- -154.1896 -9.3391 -4.8734 0.0004 0.0008 0.0009 Low frequencies --- 4.0962 292.5118 479.2807 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.4634273 1.0552076 3.8635140 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 -- -154.1879 292.5118 479.2807 Red. masses -- 1.6721 2.3099 2.1419 Frc consts -- 0.0234 0.1164 0.2899 IR Inten -- 0.0000 0.1093 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.07 0.00 0.00 0.20 0.00 0.00 -0.14 2 6 0.00 0.00 0.14 0.00 0.00 -0.05 0.00 0.00 -0.04 3 6 0.00 0.00 -0.14 0.00 0.00 -0.05 0.00 0.00 0.04 4 6 0.00 0.00 0.07 0.00 0.00 0.20 0.00 0.00 0.14 5 6 0.00 0.00 0.07 0.00 0.00 -0.13 0.00 0.00 -0.18 6 6 0.00 0.00 -0.07 0.00 0.00 -0.13 0.00 0.00 0.18 7 1 0.00 0.00 -0.15 0.00 0.00 0.47 0.00 0.00 0.06 8 1 -0.24 -0.15 0.36 0.24 0.03 -0.22 -0.23 0.01 0.12 9 1 0.24 -0.15 -0.36 0.24 -0.03 -0.22 0.23 0.01 -0.12 10 1 0.00 0.00 0.15 0.00 0.00 0.47 0.00 0.00 -0.06 11 1 0.00 0.00 0.16 0.00 0.00 -0.13 0.00 0.00 -0.56 12 1 0.00 0.00 -0.16 0.00 0.00 -0.13 0.00 0.00 0.56 13 1 -0.24 0.15 -0.36 -0.24 0.03 -0.22 -0.23 -0.01 -0.12 14 1 0.24 0.15 0.36 -0.24 -0.03 -0.22 0.23 -0.01 0.12 4 5 6 A A A Frequencies -- 524.4511 584.4215 654.1647 Red. masses -- 5.6836 6.4601 1.0749 Frc consts -- 0.9210 1.3000 0.2710 IR Inten -- 2.8381 0.3279 54.8018 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 -0.05 0.00 -0.01 0.38 0.00 0.00 0.00 0.04 2 6 0.22 0.23 0.00 -0.21 0.07 0.00 0.00 0.00 0.03 3 6 -0.22 0.23 0.00 -0.21 -0.07 0.00 0.00 0.00 0.03 4 6 -0.16 -0.05 0.00 -0.01 -0.38 0.00 0.00 0.00 0.04 5 6 -0.21 -0.20 0.00 0.23 -0.04 0.00 0.00 0.00 0.03 6 6 0.21 -0.20 0.00 0.23 0.04 0.00 0.00 0.00 0.03 7 1 -0.17 -0.06 0.00 -0.07 0.38 0.00 0.00 0.00 -0.46 8 1 0.24 0.15 0.02 -0.09 -0.08 -0.01 0.19 0.07 -0.13 9 1 -0.24 0.15 -0.02 -0.09 0.08 -0.01 0.19 -0.07 -0.13 10 1 0.17 -0.06 0.00 -0.07 -0.38 0.00 0.00 0.00 -0.46 11 1 -0.30 -0.04 0.00 0.07 0.26 0.00 0.00 0.00 -0.41 12 1 0.30 -0.04 0.00 0.07 -0.26 0.00 0.00 0.00 -0.41 13 1 -0.24 0.15 0.02 -0.09 0.08 0.01 -0.19 0.07 -0.13 14 1 0.24 0.15 -0.02 -0.09 -0.08 0.01 -0.19 -0.07 -0.13 7 8 9 A A A Frequencies -- 785.3901 831.1002 840.9539 Red. masses -- 1.4793 4.2865 1.3530 Frc consts -- 0.5376 1.7445 0.5637 IR Inten -- 0.0000 0.8600 4.6769 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 -0.12 0.15 0.00 0.00 0.00 -0.08 2 6 0.00 0.00 -0.04 0.24 0.21 0.00 0.00 0.00 0.09 3 6 0.00 0.00 0.04 0.24 -0.21 0.00 0.00 0.00 0.09 4 6 0.00 0.00 0.02 -0.12 -0.15 0.00 0.00 0.00 -0.08 5 6 0.00 0.00 0.14 -0.11 -0.02 0.00 0.00 0.00 -0.01 6 6 0.00 0.00 -0.14 -0.11 0.02 0.00 0.00 0.00 -0.01 7 1 0.00 0.00 0.62 -0.35 0.15 0.00 0.00 0.00 0.14 8 1 -0.11 0.00 0.03 0.20 0.22 0.02 0.22 0.34 -0.19 9 1 0.11 0.00 -0.03 0.20 -0.22 0.02 0.22 -0.34 -0.19 10 1 0.00 0.00 -0.62 -0.35 -0.15 0.00 0.00 0.00 0.14 11 1 0.00 0.00 -0.27 -0.16 0.04 0.00 0.00 0.00 0.26 12 1 0.00 0.00 0.27 -0.16 -0.04 0.00 0.00 0.00 0.26 13 1 -0.11 0.00 -0.03 0.20 -0.22 -0.02 -0.22 0.34 -0.19 14 1 0.11 0.00 0.03 0.20 0.22 -0.02 -0.22 -0.34 -0.19 10 11 12 A A A Frequencies -- 920.7017 965.0057 972.5804 Red. masses -- 2.2477 2.9102 6.0934 Frc consts -- 1.1226 1.5967 3.3959 IR Inten -- 10.7305 0.7100 4.4553 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.15 0.00 -0.05 -0.11 0.00 -0.02 -0.25 0.00 2 6 0.14 -0.05 0.00 -0.03 0.10 0.00 0.25 0.10 0.00 3 6 -0.14 -0.05 0.00 -0.03 -0.10 0.00 -0.25 0.10 0.00 4 6 0.09 0.15 0.00 -0.05 0.11 0.00 0.02 -0.25 0.00 5 6 0.04 -0.04 0.00 0.12 0.22 0.00 0.28 0.15 0.00 6 6 -0.04 -0.04 0.00 0.12 -0.22 0.00 -0.28 0.15 0.00 7 1 -0.24 0.15 0.00 -0.45 -0.12 0.00 0.09 -0.24 0.00 8 1 0.26 -0.27 0.01 -0.07 0.14 0.01 0.19 0.11 0.03 9 1 -0.26 -0.27 -0.01 -0.07 -0.14 0.01 -0.19 0.10 -0.03 10 1 0.24 0.15 0.00 -0.45 0.12 0.00 -0.09 -0.24 0.00 11 1 0.16 -0.25 0.00 0.05 0.37 0.00 0.31 0.08 0.00 12 1 -0.16 -0.25 0.00 0.05 -0.37 0.00 -0.31 0.08 0.00 13 1 -0.26 -0.27 0.01 -0.07 -0.14 -0.01 -0.19 0.11 0.03 14 1 0.26 -0.27 -0.01 -0.07 0.14 -0.01 0.19 0.10 -0.03 13 14 15 A A A Frequencies -- 982.6087 996.7307 1041.1039 Red. masses -- 1.2390 1.2148 1.9500 Frc consts -- 0.7048 0.7110 1.2453 IR Inten -- 0.3839 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.07 0.00 0.00 0.04 0.00 0.00 -0.12 2 6 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.17 3 6 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 -0.17 4 6 0.00 0.00 -0.07 0.00 0.00 -0.04 0.00 0.00 0.12 5 6 0.00 0.00 0.08 0.00 0.00 0.08 0.00 0.00 -0.02 6 6 0.00 0.00 0.08 0.00 0.00 -0.08 0.00 0.00 0.02 7 1 0.00 0.00 0.46 0.00 0.00 -0.40 0.00 0.00 0.25 8 1 -0.02 0.03 -0.01 0.07 0.00 -0.02 0.40 0.10 -0.14 9 1 -0.02 -0.03 -0.01 -0.07 0.00 0.02 -0.40 0.10 0.14 10 1 0.00 0.00 0.46 0.00 0.00 0.40 0.00 0.00 -0.25 11 1 0.00 0.00 -0.52 0.00 0.00 -0.57 0.00 0.00 -0.09 12 1 0.00 0.00 -0.52 0.00 0.00 0.57 0.00 0.00 0.09 13 1 0.02 0.03 -0.01 0.07 0.00 0.02 0.40 -0.10 0.14 14 1 0.02 -0.03 -0.01 -0.07 0.00 -0.02 -0.40 -0.10 -0.14 16 17 18 A A A Frequencies -- 1096.6538 1205.5553 1221.2626 Red. masses -- 1.9648 1.0179 1.0920 Frc consts -- 1.3922 0.8716 0.9596 IR Inten -- 2.1118 0.5574 0.0526 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.05 0.00 0.00 0.00 0.00 -0.04 -0.03 0.00 2 6 -0.07 0.16 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 3 6 -0.07 -0.16 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 4 6 0.06 0.05 0.00 0.00 0.00 0.00 0.04 -0.03 0.00 5 6 0.01 -0.07 0.00 -0.01 0.01 0.00 -0.01 0.03 0.00 6 6 0.01 0.07 0.00 -0.01 -0.01 0.00 0.01 0.03 0.00 7 1 0.12 -0.05 0.00 0.45 0.01 0.00 -0.54 -0.05 0.00 8 1 -0.16 0.29 0.01 -0.11 0.19 0.00 0.02 -0.07 0.00 9 1 -0.16 -0.29 0.01 -0.11 -0.19 0.00 -0.02 -0.07 0.00 10 1 0.12 0.05 0.00 0.45 -0.01 0.00 0.54 -0.05 0.00 11 1 0.20 -0.42 0.00 -0.22 0.39 0.00 -0.21 0.38 0.00 12 1 0.20 0.42 0.00 -0.22 -0.39 0.00 0.21 0.38 0.00 13 1 -0.16 -0.29 -0.01 -0.11 -0.19 0.00 -0.02 -0.07 0.00 14 1 -0.16 0.29 -0.01 -0.11 0.19 0.00 0.02 -0.07 0.00 19 20 21 A A A Frequencies -- 1240.2201 1301.6413 1368.9067 Red. masses -- 1.1083 1.0806 1.6429 Frc consts -- 1.0044 1.0787 1.8139 IR Inten -- 2.3391 0.0000 0.0239 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.05 0.00 0.00 0.03 0.06 -0.04 0.00 2 6 0.00 0.00 -0.04 0.00 0.00 0.05 -0.06 0.13 0.00 3 6 0.00 0.00 -0.04 0.00 0.00 -0.05 -0.06 -0.13 0.00 4 6 0.00 0.00 0.05 0.00 0.00 -0.03 0.06 0.04 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 7 1 0.00 0.00 -0.07 0.00 0.00 -0.02 0.15 -0.04 0.00 8 1 -0.31 0.38 0.00 -0.19 0.46 -0.02 0.28 -0.34 -0.02 9 1 -0.31 -0.38 0.00 0.18 0.46 0.02 0.28 0.35 -0.02 10 1 0.00 0.00 -0.07 0.00 0.00 0.02 0.15 0.04 0.00 11 1 0.00 0.00 -0.07 0.00 0.00 0.03 -0.14 0.18 0.00 12 1 0.00 0.00 -0.07 0.00 0.00 -0.03 -0.14 -0.18 0.00 13 1 0.31 0.38 0.00 -0.19 -0.46 0.02 0.28 0.34 0.02 14 1 0.31 -0.38 0.00 0.18 -0.46 -0.02 0.28 -0.35 0.02 22 23 24 A A A Frequencies -- 1378.0249 1416.8433 1462.7816 Red. masses -- 1.3113 1.5857 1.6537 Frc consts -- 1.4671 1.8755 2.0848 IR Inten -- 1.1772 0.9161 0.0380 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.00 0.09 -0.04 0.00 -0.09 0.04 0.00 2 6 -0.06 0.08 0.00 -0.10 0.05 0.00 0.01 0.01 0.00 3 6 0.06 0.08 0.00 0.10 0.05 0.00 0.01 -0.01 0.00 4 6 0.04 -0.01 0.00 -0.09 -0.04 0.00 -0.09 -0.04 0.00 5 6 0.03 -0.04 0.00 -0.01 0.06 0.00 0.00 0.14 0.00 6 6 -0.03 -0.04 0.00 0.01 0.06 0.00 0.00 -0.14 0.00 7 1 0.34 -0.01 0.00 -0.31 -0.05 0.00 0.50 0.04 0.00 8 1 0.21 -0.31 -0.01 0.16 -0.21 -0.05 0.10 -0.05 -0.02 9 1 -0.21 -0.31 0.01 -0.16 -0.21 0.05 0.10 0.05 -0.02 10 1 -0.34 -0.01 0.00 0.31 -0.05 0.00 0.50 -0.04 0.00 11 1 -0.14 0.26 0.00 0.24 -0.41 0.00 0.27 -0.35 0.00 12 1 0.14 0.26 0.00 -0.24 -0.41 0.00 0.27 0.35 0.00 13 1 -0.21 -0.31 -0.01 -0.16 -0.21 -0.05 0.10 0.05 0.02 14 1 0.21 -0.31 0.01 0.16 -0.21 0.05 0.10 -0.05 0.02 25 26 27 A A A Frequencies -- 1503.6979 1526.6280 1687.4656 Red. masses -- 1.0787 1.0981 6.7098 Frc consts -- 1.4370 1.5078 11.2572 IR Inten -- 0.4729 4.2531 4.1534 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.32 0.16 0.00 2 6 0.03 0.04 0.00 0.05 0.04 0.00 -0.02 -0.03 0.00 3 6 -0.03 0.04 0.00 0.05 -0.04 0.00 -0.02 0.03 0.00 4 6 0.00 -0.01 0.00 -0.01 0.01 0.00 0.32 -0.16 0.00 5 6 -0.01 0.01 0.00 0.01 0.00 0.00 -0.24 0.26 0.00 6 6 0.01 0.01 0.00 0.01 0.00 0.00 -0.24 -0.26 0.00 7 1 0.00 -0.01 0.00 0.05 0.00 0.00 -0.24 0.18 0.00 8 1 -0.30 -0.24 0.31 -0.30 -0.24 0.32 -0.22 0.09 0.08 9 1 0.30 -0.24 -0.31 -0.30 0.24 0.32 -0.22 -0.09 0.08 10 1 0.00 -0.01 0.00 0.05 0.00 0.00 -0.24 -0.18 0.00 11 1 0.02 -0.05 0.00 0.01 -0.01 0.00 -0.06 -0.15 0.00 12 1 -0.02 -0.05 0.00 0.01 0.01 0.00 -0.06 0.15 0.00 13 1 0.30 -0.24 0.31 -0.30 0.24 -0.32 -0.22 -0.09 -0.08 14 1 -0.30 -0.24 -0.31 -0.30 -0.24 -0.32 -0.22 0.09 -0.08 28 29 30 A A A Frequencies -- 1743.4390 3011.7417 3022.9685 Red. masses -- 5.4715 1.0605 1.1033 Frc consts -- 9.7987 5.6678 5.9403 IR Inten -- 1.1723 30.9446 0.0188 Atom AN X Y Z X Y Z X Y Z 1 6 -0.29 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.04 0.00 0.00 -0.04 -0.03 0.00 0.00 0.00 -0.07 3 6 -0.04 0.00 0.00 0.04 -0.03 0.00 0.00 0.00 0.07 4 6 0.29 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.27 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.27 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.26 -0.16 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 8 1 0.12 0.01 -0.06 0.24 0.16 0.41 0.25 0.16 0.38 9 1 -0.12 0.01 0.06 -0.24 0.16 -0.41 -0.26 0.17 -0.40 10 1 -0.26 -0.16 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 11 1 0.00 -0.41 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.41 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.12 0.01 -0.06 -0.24 0.16 0.41 0.25 -0.16 -0.38 14 1 0.12 0.01 0.06 0.24 0.16 -0.41 -0.26 -0.17 0.40 31 32 33 A A A Frequencies -- 3027.5600 3049.5384 3161.3100 Red. masses -- 1.0608 1.1017 1.0838 Frc consts -- 5.7288 6.0363 6.3814 IR Inten -- 52.5846 52.9532 5.9521 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 2 6 -0.04 -0.03 0.00 0.00 0.00 0.07 0.00 0.00 0.00 3 6 -0.04 0.03 0.00 0.00 0.00 0.07 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 0.00 7 1 0.00 -0.03 0.00 0.00 0.00 0.00 -0.01 0.55 0.00 8 1 0.25 0.16 0.41 -0.26 -0.17 -0.39 0.01 0.00 0.01 9 1 0.24 -0.15 0.40 -0.26 0.16 -0.39 -0.01 0.00 -0.01 10 1 0.00 0.03 0.00 0.00 0.00 0.00 0.01 0.55 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.38 -0.21 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.38 -0.21 0.00 13 1 0.25 -0.16 -0.41 0.26 -0.17 -0.39 -0.01 0.00 0.01 14 1 0.24 0.15 -0.40 0.26 0.16 -0.39 0.01 0.00 -0.01 34 35 36 A A A Frequencies -- 3165.6205 3183.0421 3195.5833 Red. masses -- 1.0860 1.0956 1.0977 Frc consts -- 6.4121 6.5399 6.6042 IR Inten -- 3.3164 58.8685 27.8728 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.00 0.00 -0.04 0.00 0.00 0.03 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.05 0.00 0.00 -0.04 0.00 0.00 -0.03 0.00 5 6 -0.02 -0.01 0.00 -0.05 -0.02 0.00 -0.05 -0.03 0.00 6 6 -0.02 0.01 0.00 0.05 -0.02 0.00 -0.05 0.03 0.00 7 1 -0.01 0.64 0.00 -0.01 0.43 0.00 0.00 -0.29 0.00 8 1 0.01 0.01 0.01 0.01 0.00 0.01 -0.01 0.00 -0.01 9 1 0.01 -0.01 0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.01 10 1 -0.01 -0.64 0.00 0.01 0.43 0.00 0.00 0.29 0.00 11 1 0.26 0.14 0.00 0.49 0.26 0.00 0.56 0.31 0.00 12 1 0.26 -0.14 0.00 -0.49 0.26 0.00 0.56 -0.31 0.00 13 1 0.01 -0.01 -0.01 -0.01 0.00 0.01 -0.01 0.00 0.01 14 1 0.01 0.01 -0.01 0.01 0.00 -0.01 -0.01 0.00 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 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 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 360.51111 364.20878 702.93405 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24025 0.23781 0.12322 Rotational constants (GHZ): 5.00606 4.95524 2.56744 1 imaginary frequencies ignored. Zero-point vibrational energy 322043.6 (Joules/Mol) 76.97027 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 420.86 689.58 754.57 840.85 941.20 (Kelvin) 1130.00 1195.77 1209.94 1324.68 1388.43 1399.32 1413.75 1434.07 1497.91 1577.84 1734.52 1757.12 1784.40 1872.77 1969.55 1982.67 2038.52 2104.61 2163.48 2196.47 2427.88 2508.42 4333.22 4349.37 4355.98 4387.60 4548.41 4554.62 4579.68 4597.73 Zero-point correction= 0.122660 (Hartree/Particle) Thermal correction to Energy= 0.127256 Thermal correction to Enthalpy= 0.128200 Thermal correction to Gibbs Free Energy= 0.094848 Sum of electronic and zero-point Energies= -233.293219 Sum of electronic and thermal Energies= -233.288623 Sum of electronic and thermal Enthalpies= -233.287679 Sum of electronic and thermal Free Energies= -233.321031 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 79.854 18.029 70.195 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 26.026 Vibrational 78.077 12.068 5.114 Vibration 1 0.688 1.688 1.459 Vibration 2 0.836 1.296 0.712 Vibration 3 0.879 1.196 0.600 Vibration 4 0.941 1.065 0.477 Q Log10(Q) Ln(Q) Total Bot 0.236063D-43 -43.626972 -100.454816 Total V=0 0.620244D+13 12.792563 29.455964 Vib (Bot) 0.770885D-56 -56.113010 -129.204981 Vib (Bot) 1 0.652864D+00 -0.185177 -0.426386 Vib (Bot) 2 0.349169D+00 -0.456965 -1.052201 Vib (Bot) 3 0.306519D+00 -0.513543 -1.182476 Vib (Bot) 4 0.259585D+00 -0.585721 -1.348672 Vib (V=0) 0.202546D+01 0.306525 0.705799 Vib (V=0) 1 0.132233D+01 0.121341 0.279398 Vib (V=0) 2 0.110985D+01 0.045265 0.104226 Vib (V=0) 3 0.108648D+01 0.036020 0.082939 Vib (V=0) 4 0.106337D+01 0.026684 0.061442 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.108752D+06 5.036438 11.596828 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000112191 -0.000012587 0.000002431 2 6 -0.000246667 -0.000188010 -0.000000701 3 6 0.000038220 0.000308366 0.000000210 4 6 0.000067586 -0.000091637 -0.000002324 5 6 -0.000059014 -0.000058528 0.000001860 6 6 0.000021369 0.000080447 -0.000001736 7 1 -0.000035723 -0.000001084 0.000001420 8 1 0.000019626 -0.000019496 -0.000006318 9 1 0.000021515 -0.000005588 -0.000001538 10 1 -0.000017115 0.000031546 -0.000001906 11 1 0.000027032 0.000005755 -0.000000409 12 1 0.000008514 -0.000026238 0.000000607 13 1 0.000027112 -0.000007117 0.000006616 14 1 0.000015354 -0.000015827 0.000001788 ------------------------------------------------------------------- Cartesian Forces: Max 0.000308366 RMS 0.000075439 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000259828 RMS 0.000036876 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 --- -0.00144 0.00706 0.01137 0.01738 0.01761 Eigenvalues --- 0.02549 0.02568 0.03734 0.04165 0.04388 Eigenvalues --- 0.04827 0.08268 0.08492 0.10462 0.11167 Eigenvalues --- 0.11299 0.11333 0.12588 0.12593 0.17647 Eigenvalues --- 0.17839 0.20991 0.25877 0.26935 0.29179 Eigenvalues --- 0.31792 0.32273 0.33138 0.33497 0.33791 Eigenvalues --- 0.35581 0.35582 0.35898 0.35901 0.58109 Eigenvalues --- 0.58783 Eigenvalue 1 is -1.44D-03 should be greater than 0.000000 Eigenvector: D18 D15 D19 D16 D12 1 -0.26687 -0.26685 -0.26685 -0.26683 -0.26419 D17 D13 D14 D11 D20 1 -0.26419 -0.26416 -0.26416 -0.26150 0.18979 Angle between quadratic step and forces= 70.59 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00060513 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85538 -0.00008 0.00000 -0.00042 -0.00042 2.85497 R2 2.53154 0.00001 0.00000 0.00006 0.00006 2.53161 R3 2.05730 0.00002 0.00000 0.00006 0.00006 2.05736 R4 2.94825 0.00026 0.00000 0.00118 0.00118 2.94943 R5 2.07756 0.00001 0.00000 0.00002 0.00002 2.07758 R6 2.07758 0.00001 0.00000 0.00005 0.00005 2.07763 R7 2.85539 -0.00008 0.00000 -0.00042 -0.00042 2.85497 R8 2.07758 0.00001 0.00000 0.00005 0.00005 2.07763 R9 2.07756 0.00001 0.00000 0.00002 0.00002 2.07758 R10 2.53154 0.00001 0.00000 0.00006 0.00006 2.53161 R11 2.05730 0.00002 0.00000 0.00006 0.00006 2.05736 R12 2.77257 -0.00005 0.00000 -0.00025 -0.00025 2.77232 R13 2.05520 -0.00001 0.00000 -0.00002 -0.00002 2.05517 R14 2.05520 -0.00001 0.00000 -0.00002 -0.00002 2.05517 A1 2.14990 0.00000 0.00000 0.00004 0.00004 2.14994 A2 2.03292 0.00003 0.00000 0.00031 0.00031 2.03323 A3 2.10037 -0.00003 0.00000 -0.00035 -0.00035 2.10002 A4 2.01561 -0.00003 0.00000 -0.00013 -0.00013 2.01548 A5 1.89009 0.00002 0.00000 0.00034 0.00034 1.89043 A6 1.89003 0.00002 0.00000 0.00029 0.00029 1.89032 A7 1.91633 0.00001 0.00000 -0.00020 -0.00020 1.91613 A8 1.91639 0.00001 0.00000 -0.00013 -0.00013 1.91626 A9 1.82558 -0.00002 0.00000 -0.00017 -0.00017 1.82541 A10 2.01561 -0.00003 0.00000 -0.00012 -0.00013 2.01548 A11 1.91639 0.00001 0.00000 -0.00014 -0.00014 1.91626 A12 1.91633 0.00001 0.00000 -0.00020 -0.00020 1.91613 A13 1.89003 0.00002 0.00000 0.00029 0.00029 1.89032 A14 1.89008 0.00002 0.00000 0.00035 0.00035 1.89043 A15 1.82558 -0.00002 0.00000 -0.00017 -0.00017 1.82541 A16 2.14990 0.00000 0.00000 0.00004 0.00004 2.14994 A17 2.03292 0.00003 0.00000 0.00031 0.00031 2.03323 A18 2.10037 -0.00003 0.00000 -0.00035 -0.00035 2.10002 A19 2.11768 0.00002 0.00000 0.00008 0.00008 2.11777 A20 2.10039 -0.00004 0.00000 -0.00030 -0.00030 2.10009 A21 2.06511 0.00002 0.00000 0.00022 0.00022 2.06533 A22 2.11768 0.00002 0.00000 0.00008 0.00008 2.11777 A23 2.10039 -0.00004 0.00000 -0.00030 -0.00030 2.10009 A24 2.06511 0.00002 0.00000 0.00022 0.00022 2.06533 D1 0.00094 0.00000 0.00000 0.00092 0.00092 0.00186 D2 2.15743 0.00000 0.00000 0.00083 0.00083 2.15827 D3 -2.15557 0.00000 0.00000 0.00096 0.00096 -2.15461 D4 -3.14084 0.00000 0.00000 0.00074 0.00074 -3.14010 D5 -0.98435 0.00000 0.00000 0.00065 0.00065 -0.98370 D6 0.98583 0.00000 0.00000 0.00077 0.00077 0.98661 D7 -0.00010 0.00000 0.00000 -0.00007 -0.00007 -0.00017 D8 3.14144 0.00000 0.00000 -0.00013 -0.00013 3.14131 D9 -3.14149 0.00000 0.00000 0.00012 0.00012 -3.14137 D10 0.00005 0.00000 0.00000 0.00006 0.00006 0.00010 D11 -0.00128 0.00000 0.00000 -0.00128 -0.00128 -0.00257 D12 2.14131 0.00000 0.00000 -0.00110 -0.00110 2.14020 D13 -2.14389 -0.00001 0.00000 -0.00150 -0.00150 -2.14539 D14 -2.14390 -0.00001 0.00000 -0.00148 -0.00148 -2.14539 D15 -0.00131 0.00000 0.00000 -0.00130 -0.00130 -0.00262 D16 1.99667 -0.00001 0.00000 -0.00170 -0.00170 1.99497 D17 2.14130 0.00000 0.00000 -0.00110 -0.00110 2.14020 D18 -1.99929 0.00001 0.00000 -0.00092 -0.00092 -2.00021 D19 -0.00131 0.00000 0.00000 -0.00131 -0.00131 -0.00262 D20 0.00092 0.00000 0.00000 0.00094 0.00094 0.00186 D21 -3.14086 0.00000 0.00000 0.00076 0.00076 -3.14010 D22 -2.15560 0.00000 0.00000 0.00099 0.00099 -2.15461 D23 0.98580 0.00000 0.00000 0.00080 0.00080 0.98661 D24 2.15740 0.00000 0.00000 0.00087 0.00087 2.15827 D25 -0.98438 0.00000 0.00000 0.00068 0.00068 -0.98370 D26 -0.00007 0.00000 0.00000 -0.00009 -0.00009 -0.00016 D27 3.14145 0.00000 0.00000 -0.00014 -0.00014 3.14131 D28 -3.14147 0.00000 0.00000 0.00010 0.00010 -3.14137 D29 0.00006 0.00000 0.00000 0.00005 0.00005 0.00010 D30 -0.00039 0.00000 0.00000 -0.00040 -0.00040 -0.00079 D31 3.14125 0.00000 0.00000 -0.00034 -0.00034 3.14092 D32 3.14126 0.00000 0.00000 -0.00035 -0.00035 3.14092 D33 -0.00028 0.00000 0.00000 -0.00029 -0.00029 -0.00056 Item Value Threshold Converged? Maximum Force 0.000260 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.001679 0.001800 YES RMS Displacement 0.000605 0.001200 YES Predicted change in Energy=-3.065273D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.511 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.3396 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0887 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5601 -DE/DX = 0.0003 ! ! R5 R(2,8) 1.0994 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0994 -DE/DX = 0.0 ! ! R7 R(3,4) 1.511 -DE/DX = -0.0001 ! ! R8 R(3,9) 1.0994 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0994 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3396 -DE/DX = 0.0 ! ! R11 R(4,10) 1.0887 -DE/DX = 0.0 ! ! R12 R(5,6) 1.4672 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0876 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0876 -DE/DX = 0.0 ! ! A1 A(2,1,6) 123.18 -DE/DX = 0.0 ! ! A2 A(2,1,7) 116.4777 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.3423 -DE/DX = 0.0 ! ! A4 A(1,2,3) 115.4858 -DE/DX = 0.0 ! ! A5 A(1,2,8) 108.2941 -DE/DX = 0.0 ! ! A6 A(1,2,14) 108.2906 -DE/DX = 0.0 ! ! A7 A(3,2,8) 109.7979 -DE/DX = 0.0 ! ! A8 A(3,2,14) 109.8009 -DE/DX = 0.0 ! ! A9 A(8,2,14) 104.598 -DE/DX = 0.0 ! ! A10 A(2,3,4) 115.4857 -DE/DX = 0.0 ! ! A11 A(2,3,9) 109.8012 -DE/DX = 0.0 ! ! A12 A(2,3,13) 109.7976 -DE/DX = 0.0 ! ! A13 A(4,3,9) 108.2907 -DE/DX = 0.0 ! ! A14 A(4,3,13) 108.2938 -DE/DX = 0.0 ! ! A15 A(9,3,13) 104.5982 -DE/DX = 0.0 ! ! A16 A(3,4,5) 123.18 -DE/DX = 0.0 ! ! A17 A(3,4,10) 116.4776 -DE/DX = 0.0 ! ! A18 A(5,4,10) 120.3424 -DE/DX = 0.0 ! ! A19 A(4,5,6) 121.3342 -DE/DX = 0.0 ! ! A20 A(4,5,11) 120.3436 -DE/DX = 0.0 ! ! A21 A(6,5,11) 118.3221 -DE/DX = 0.0 ! ! A22 A(1,6,5) 121.3342 -DE/DX = 0.0 ! ! A23 A(1,6,12) 120.3436 -DE/DX = 0.0 ! ! A24 A(5,6,12) 118.3222 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.054 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 123.6118 -DE/DX = 0.0 ! ! D3 D(6,1,2,14) -123.505 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -179.9569 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -56.3991 -DE/DX = 0.0 ! ! D6 D(7,1,2,14) 56.4841 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0055 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) 179.9914 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) -179.9942 -DE/DX = 0.0 ! ! D10 D(7,1,6,12) 0.0027 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -0.0735 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 122.6879 -DE/DX = 0.0 ! ! D13 D(1,2,3,13) -122.836 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -122.8367 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -0.0753 -DE/DX = 0.0 ! ! D16 D(8,2,3,13) 114.4008 -DE/DX = 0.0 ! ! D17 D(14,2,3,4) 122.6875 -DE/DX = 0.0 ! ! D18 D(14,2,3,9) -114.5511 -DE/DX = 0.0 ! ! D19 D(14,2,3,13) -0.075 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 0.0527 -DE/DX = 0.0 ! ! D21 D(2,3,4,10) -179.9581 -DE/DX = 0.0 ! ! D22 D(9,3,4,5) -123.5067 -DE/DX = 0.0 ! ! D23 D(9,3,4,10) 56.4824 -DE/DX = 0.0 ! ! D24 D(13,3,4,5) 123.6099 -DE/DX = 0.0 ! ! D25 D(13,3,4,10) -56.4009 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) -0.0042 -DE/DX = 0.0 ! ! D27 D(3,4,5,11) 179.992 -DE/DX = 0.0 ! ! D28 D(10,4,5,6) -179.9929 -DE/DX = 0.0 ! ! D29 D(10,4,5,11) 0.0033 -DE/DX = 0.0 ! ! D30 D(4,5,6,1) -0.0225 -DE/DX = 0.0 ! ! D31 D(4,5,6,12) 179.9805 -DE/DX = 0.0 ! ! D32 D(11,5,6,1) 179.9812 -DE/DX = 0.0 ! ! D33 D(11,5,6,12) -0.0158 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-271|Freq|RB3LYP|6-31G(d)|C6H8|DR1615|28-Nov -2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d) Freq||Title Card Required||0,1|C,-0.4317846767,0.1512870971,0.00002 32869|C,1.0745268026,0.0322883582,-0.0000655514|C,1.8546656773,1.38337 57114,0.0001883407|C,0.9985736718,2.6284640423,-0.0012607648|C,-0.3406 987528,2.5973357878,-0.0016465419|C,-1.0743500559,1.3267567217,-0.0007 574007|H,-0.9924062408,-0.7819404985,0.0005822708|H,1.3731431832,-0.57 02875314,0.8696473352|H,2.5247197715,1.4263737381,0.870749672|H,1.5265 556393,3.5805383018,-0.0018180626|H,-0.9117799039,3.5228945729,-0.0025 730343|H,-2.1614453288,1.3586525055,-0.0007946681|H,2.5265649495,1.425 5548005,-0.8689733161|H,1.3730082837,-0.5699510074,-0.8700749557||Vers 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NOWADAYS IT INSISTS ON IT. -- BAKER'S LAW Job cpu time: 0 days 0 hours 2 minutes 18.0 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 28 09:10:39 2017.