Entering Link 1 = C:\G09W\l1.exe PID= 1160. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 15-Mar-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=2GB %chk=\\ic.ac.uk\homes\mf2310\3rdYearCompLab\CYCLOHEXADIENE_OPT_631G2.chk -------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity -------------------------------------- 1/14=-1,18=20,19=15,26=3,38=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=-5/1,2,3; 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=15/3(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=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-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 ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 1.28256 0.73355 -0.0003 C 0.1384 1.43032 -0.00029 C -1.22539 0.78035 0.00045 C -1.22539 -0.78035 -0.00044 C 0.1384 -1.43032 0.00029 C 1.28256 -0.73355 0.00029 H 2.23997 1.24949 -0.00067 H 0.15746 2.51889 -0.0006 H -1.78468 1.15234 0.87086 H -1.78614 -1.15326 0.86862 H 0.15746 -2.51889 0.0006 H 2.23997 -1.24949 0.00066 H -1.78469 -1.15234 -0.87085 H -1.78614 1.15326 -0.86861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3396 estimate D2E/DX2 ! ! R2 R(1,6) 1.4671 estimate D2E/DX2 ! ! R3 R(1,7) 1.0876 estimate D2E/DX2 ! ! R4 R(2,3) 1.5108 estimate D2E/DX2 ! ! R5 R(2,8) 1.0887 estimate D2E/DX2 ! ! R6 R(3,4) 1.5607 estimate D2E/DX2 ! ! R7 R(3,9) 1.0995 estimate D2E/DX2 ! ! R8 R(3,14) 1.0994 estimate D2E/DX2 ! ! R9 R(4,5) 1.5108 estimate D2E/DX2 ! ! R10 R(4,10) 1.0994 estimate D2E/DX2 ! ! R11 R(4,13) 1.0995 estimate D2E/DX2 ! ! R12 R(5,6) 1.3396 estimate D2E/DX2 ! ! R13 R(5,11) 1.0887 estimate D2E/DX2 ! ! R14 R(6,12) 1.0876 estimate D2E/DX2 ! ! A1 A(2,1,6) 121.3403 estimate D2E/DX2 ! ! A2 A(2,1,7) 120.3399 estimate D2E/DX2 ! ! A3 A(6,1,7) 118.3198 estimate D2E/DX2 ! ! A4 A(1,2,3) 123.1775 estimate D2E/DX2 ! ! A5 A(1,2,8) 120.3373 estimate D2E/DX2 ! ! A6 A(3,2,8) 116.4852 estimate D2E/DX2 ! ! A7 A(2,3,4) 115.4821 estimate D2E/DX2 ! ! A8 A(2,3,9) 108.3024 estimate D2E/DX2 ! ! A9 A(2,3,14) 108.3066 estimate D2E/DX2 ! ! A10 A(4,3,9) 109.8032 estimate D2E/DX2 ! ! A11 A(4,3,14) 109.8 estimate D2E/DX2 ! ! A12 A(9,3,14) 104.5706 estimate D2E/DX2 ! ! A13 A(3,4,5) 115.4821 estimate D2E/DX2 ! ! A14 A(3,4,10) 109.8 estimate D2E/DX2 ! ! A15 A(3,4,13) 109.8033 estimate D2E/DX2 ! ! A16 A(5,4,10) 108.3065 estimate D2E/DX2 ! ! A17 A(5,4,13) 108.3025 estimate D2E/DX2 ! ! A18 A(10,4,13) 104.5706 estimate D2E/DX2 ! ! A19 A(4,5,6) 123.1775 estimate D2E/DX2 ! ! A20 A(4,5,11) 116.4852 estimate D2E/DX2 ! ! A21 A(6,5,11) 120.3374 estimate D2E/DX2 ! ! A22 A(1,6,5) 121.3404 estimate D2E/DX2 ! ! A23 A(1,6,12) 118.3198 estimate D2E/DX2 ! ! A24 A(5,6,12) 120.3398 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0058 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 179.9921 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -179.9895 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -0.0033 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0287 estimate D2E/DX2 ! ! D6 D(2,1,6,12) -179.9759 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -179.9759 estimate D2E/DX2 ! ! D8 D(7,1,6,12) 0.0195 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.0671 estimate D2E/DX2 ! ! D10 D(1,2,3,9) 123.5017 estimate D2E/DX2 ! ! D11 D(1,2,3,14) -123.6349 estimate D2E/DX2 ! ! D12 D(8,2,3,4) 179.9462 estimate D2E/DX2 ! ! D13 D(8,2,3,9) -56.485 estimate D2E/DX2 ! ! D14 D(8,2,3,14) 56.3784 estimate D2E/DX2 ! ! D15 D(2,3,4,5) 0.0925 estimate D2E/DX2 ! ! D16 D(2,3,4,10) 122.8712 estimate D2E/DX2 ! ! D17 D(2,3,4,13) -122.6835 estimate D2E/DX2 ! ! D18 D(9,3,4,5) -122.6834 estimate D2E/DX2 ! ! D19 D(9,3,4,10) 0.0953 estimate D2E/DX2 ! ! D20 D(9,3,4,13) 114.5406 estimate D2E/DX2 ! ! D21 D(14,3,4,5) 122.8713 estimate D2E/DX2 ! ! D22 D(14,3,4,10) -114.35 estimate D2E/DX2 ! ! D23 D(14,3,4,13) 0.0953 estimate D2E/DX2 ! ! D24 D(3,4,5,6) -0.067 estimate D2E/DX2 ! ! D25 D(3,4,5,11) 179.9463 estimate D2E/DX2 ! ! D26 D(10,4,5,6) -123.6348 estimate D2E/DX2 ! ! D27 D(10,4,5,11) 56.3786 estimate D2E/DX2 ! ! D28 D(13,4,5,6) 123.5019 estimate D2E/DX2 ! ! D29 D(13,4,5,11) -56.4848 estimate D2E/DX2 ! ! D30 D(4,5,6,1) 0.0058 estimate D2E/DX2 ! ! D31 D(4,5,6,12) -179.9895 estimate D2E/DX2 ! ! D32 D(11,5,6,1) 179.992 estimate D2E/DX2 ! ! D33 D(11,5,6,12) -0.0033 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 1.282564 0.733553 -0.000298 2 6 0 0.138397 1.430321 -0.000287 3 6 0 -1.225394 0.780347 0.000448 4 6 0 -1.225394 -0.780347 -0.000440 5 6 0 0.138397 -1.430321 0.000286 6 6 0 1.282564 -0.733552 0.000290 7 1 0 2.239970 1.249490 -0.000671 8 1 0 0.157455 2.518888 -0.000598 9 1 0 -1.784684 1.152336 0.870859 10 1 0 -1.786136 -1.153263 0.868624 11 1 0 0.157455 -2.518888 0.000595 12 1 0 2.239971 -1.249490 0.000656 13 1 0 -1.784691 -1.152337 -0.870846 14 1 0 -1.786143 1.153263 -0.868611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339628 0.000000 3 C 2.508395 1.510759 0.000000 4 C 2.929462 2.597495 1.560694 0.000000 5 C 2.447748 2.860642 2.597495 1.510759 0.000000 6 C 1.467105 2.447747 2.929461 2.508395 1.339629 7 H 1.087574 2.109339 3.496976 4.016091 3.405583 8 H 2.110282 1.088734 2.221440 3.577321 3.949255 9 H 3.215945 2.129416 1.099453 2.192540 3.335604 10 H 3.705674 3.336726 2.192489 1.099441 2.129460 11 H 3.441547 3.949255 3.577321 2.221440 1.088734 12 H 2.202065 3.405584 4.016092 3.496977 2.109340 13 H 3.704388 3.335605 2.192540 1.099453 2.129416 14 H 3.216689 2.129460 1.099440 2.192489 3.336726 6 7 8 9 10 6 C 0.000000 7 H 2.202063 0.000000 8 H 3.441546 2.438901 0.000000 9 H 3.704386 4.119083 2.529586 0.000000 10 H 3.216688 4.768482 4.244736 2.305601 0.000000 11 H 2.110283 4.305525 5.037776 4.243483 2.529022 12 H 1.087575 2.498980 4.305525 4.766956 4.119729 13 H 3.215947 4.766956 4.243484 2.888781 1.739471 14 H 3.705674 4.119729 2.529022 1.739471 2.887568 11 12 13 14 11 H 0.000000 12 H 2.438902 0.000000 13 H 2.529585 4.119085 0.000000 14 H 4.244736 4.768484 2.305602 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 -1.282568 -0.733545 -0.000298 2 6 0 -0.138406 -1.430320 -0.000287 3 6 0 1.225389 -0.780354 0.000448 4 6 0 1.225399 0.780340 -0.000440 5 6 0 -0.138388 1.430322 0.000286 6 6 0 -1.282560 0.733560 0.000290 7 1 0 -2.239977 -1.249477 -0.000671 8 1 0 -0.157470 -2.518887 -0.000598 9 1 0 1.784677 -1.152347 0.870859 10 1 0 1.786143 1.153252 0.868624 11 1 0 -0.157440 2.518889 0.000595 12 1 0 -2.239964 1.249503 0.000656 13 1 0 1.784698 1.152326 -0.870846 14 1 0 1.786136 -1.153274 -0.868611 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0051787 4.9560131 2.5673928 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.0795965839 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess 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 of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=17178514. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.415885076 A.U. after 13 cycles Convg = 0.4074D-08 -V/T = 2.0102 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18744 -10.18727 -10.18048 -10.18047 -10.17664 Alpha occ. eigenvalues -- -10.17632 -0.82541 -0.73617 -0.73510 -0.61668 Alpha occ. eigenvalues -- -0.58309 -0.49761 -0.46820 -0.44951 -0.41837 Alpha occ. eigenvalues -- -0.40741 -0.38129 -0.36212 -0.32713 -0.31683 Alpha occ. eigenvalues -- -0.30189 -0.20102 Alpha virt. eigenvalues -- -0.01514 0.09141 0.10789 0.12718 0.13233 Alpha virt. eigenvalues -- 0.14657 0.16625 0.16933 0.19669 0.23043 Alpha virt. eigenvalues -- 0.23480 0.25186 0.27232 0.34406 0.45224 Alpha virt. eigenvalues -- 0.48775 0.51848 0.53570 0.54077 0.58502 Alpha virt. eigenvalues -- 0.59456 0.61455 0.63033 0.63666 0.64461 Alpha virt. eigenvalues -- 0.66691 0.68674 0.70964 0.71282 0.76883 Alpha virt. eigenvalues -- 0.84880 0.85092 0.86169 0.87783 0.88189 Alpha virt. eigenvalues -- 0.91195 0.92530 0.93476 0.93839 0.95107 Alpha virt. eigenvalues -- 0.97222 1.07067 1.12598 1.18344 1.21312 Alpha virt. eigenvalues -- 1.27398 1.34113 1.46806 1.47629 1.50817 Alpha virt. eigenvalues -- 1.51656 1.69101 1.70341 1.81980 1.84315 Alpha virt. eigenvalues -- 1.87760 1.89316 1.90642 2.00464 2.00658 Alpha virt. eigenvalues -- 2.01302 2.11773 2.14835 2.20311 2.21610 Alpha virt. eigenvalues -- 2.23164 2.33556 2.35160 2.44273 2.49121 Alpha virt. eigenvalues -- 2.54542 2.59228 2.63789 2.66352 2.69058 Alpha virt. eigenvalues -- 2.72075 2.98111 3.22050 4.07853 4.16273 Alpha virt. eigenvalues -- 4.17522 4.34681 4.40339 4.66771 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.827004 0.677104 -0.023983 -0.032065 -0.030210 0.418846 2 C 0.677104 4.898924 0.371724 -0.026106 -0.029665 -0.030210 3 C -0.023983 0.371724 5.051545 0.340436 -0.026106 -0.032065 4 C -0.032065 -0.026106 0.340436 5.051545 0.371724 -0.023983 5 C -0.030210 -0.029665 -0.026106 0.371724 4.898924 0.677104 6 C 0.418846 -0.030210 -0.032065 -0.023983 0.677104 4.827005 7 H 0.362076 -0.051079 0.006710 -0.000127 0.006265 -0.049076 8 H -0.036247 0.359981 -0.054532 0.004238 0.000067 0.005726 9 H -0.001546 -0.033748 0.366599 -0.030775 0.001552 0.001412 10 H 0.001406 0.001562 -0.030769 0.366607 -0.033724 -0.001520 11 H 0.005725 0.000067 0.004238 -0.054532 0.359981 -0.036247 12 H -0.049076 0.006265 -0.000127 0.006710 -0.051079 0.362076 13 H 0.001412 0.001552 -0.030775 0.366599 -0.033748 -0.001545 14 H -0.001520 -0.033724 0.366607 -0.030769 0.001562 0.001406 7 8 9 10 11 12 1 C 0.362076 -0.036247 -0.001546 0.001406 0.005725 -0.049076 2 C -0.051079 0.359981 -0.033748 0.001562 0.000067 0.006265 3 C 0.006710 -0.054532 0.366599 -0.030769 0.004238 -0.000127 4 C -0.000127 0.004238 -0.030775 0.366607 -0.054532 0.006710 5 C 0.006265 0.000067 0.001552 -0.033724 0.359981 -0.051079 6 C -0.049076 0.005726 0.001412 -0.001520 -0.036247 0.362076 7 H 0.619933 -0.008818 -0.000179 0.000012 -0.000156 -0.005897 8 H -0.008818 0.608634 -0.000509 -0.000126 0.000008 -0.000156 9 H -0.000179 -0.000509 0.597698 -0.011771 -0.000126 0.000012 10 H 0.000012 -0.000126 -0.011771 0.597688 -0.000526 -0.000178 11 H -0.000156 0.000008 -0.000126 -0.000526 0.608634 -0.008818 12 H -0.005897 -0.000156 0.000012 -0.000178 -0.008818 0.619933 13 H 0.000012 -0.000126 0.004597 -0.042323 -0.000509 -0.000179 14 H -0.000178 -0.000526 -0.042323 0.004585 -0.000126 0.000012 13 14 1 C 0.001412 -0.001520 2 C 0.001552 -0.033724 3 C -0.030775 0.366607 4 C 0.366599 -0.030769 5 C -0.033748 0.001562 6 C -0.001545 0.001406 7 H 0.000012 -0.000178 8 H -0.000126 -0.000526 9 H 0.004597 -0.042323 10 H -0.042323 0.004585 11 H -0.000509 -0.000126 12 H -0.000179 0.000012 13 H 0.597698 -0.011771 14 H -0.011771 0.597687 Mulliken atomic charges: 1 1 C -0.118927 2 C -0.112646 3 C -0.309501 4 C -0.309501 5 C -0.112646 6 C -0.118928 7 H 0.120502 8 H 0.122386 9 H 0.149107 10 H 0.149079 11 H 0.122386 12 H 0.120502 13 H 0.149107 14 H 0.149079 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001575 2 C 0.009740 3 C -0.011314 4 C -0.011314 5 C 0.009740 6 C 0.001574 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 519.9616 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5484 Y= 0.0000 Z= 0.0000 Tot= 0.5484 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1308 YY= -34.4928 ZZ= -38.5468 XY= 0.0000 XZ= 0.0000 YZ= 0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5927 YY= 1.2307 ZZ= -2.8233 XY= 0.0000 XZ= 0.0000 YZ= 0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.0756 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.1072 XXY= 0.0000 XXZ= 0.0000 XZZ= 3.7728 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.0012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -320.5862 YYYY= -307.5869 ZZZZ= -53.1033 XXXY= 0.0000 XXXZ= -0.0004 YYYX= 0.0001 YYYZ= 0.0002 ZZZX= -0.0005 ZZZY= -0.0182 XXYY= -106.5873 XXZZ= -64.2177 YYZZ= -67.0482 XXYZ= 0.0048 YYXZ= -0.0001 ZZXY= 0.0000 N-N= 2.170795965839D+02 E-N=-9.739528386303D+02 KE= 2.310630300324D+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 0.000052752 -0.000029823 0.000002663 2 6 -0.000039686 0.000011788 -0.000003650 3 6 -0.000048109 0.000066597 0.000000965 4 6 -0.000048137 -0.000066802 -0.000000584 5 6 -0.000039260 -0.000011307 0.000003455 6 6 0.000053137 0.000028872 -0.000002678 7 1 -0.000024604 0.000016268 -0.000000851 8 1 0.000019876 -0.000019613 -0.000001800 9 1 0.000022782 -0.000023310 -0.000000525 10 1 0.000016954 0.000024009 -0.000008680 11 1 0.000019932 0.000019639 0.000001855 12 1 -0.000025363 -0.000015783 0.000000878 13 1 0.000022813 0.000023355 0.000000451 14 1 0.000016916 -0.000023890 0.000008501 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066802 RMS 0.000027435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000031457 RMS 0.000013192 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00394 0.01174 0.01364 0.01569 0.01977 Eigenvalues --- 0.02005 0.02348 0.03405 0.03471 0.05291 Eigenvalues --- 0.05585 0.09911 0.09918 0.10053 0.12530 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21933 Eigenvalues --- 0.21989 0.22000 0.26445 0.30352 0.31053 Eigenvalues --- 0.33743 0.33743 0.33744 0.33744 0.34959 Eigenvalues --- 0.34959 0.35094 0.35094 0.35329 0.54578 Eigenvalues --- 0.56288 RFO step: Lambda=-9.39613244D-08 EMin= 3.93903222D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00028488 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53153 0.00002 0.00000 0.00004 0.00004 2.53157 R2 2.77243 -0.00001 0.00000 -0.00004 -0.00004 2.77239 R3 2.05522 -0.00001 0.00000 -0.00004 -0.00004 2.05518 R4 2.85492 0.00000 0.00000 0.00001 0.00001 2.85494 R5 2.05741 -0.00002 0.00000 -0.00006 -0.00006 2.05735 R6 2.94928 0.00001 0.00000 0.00005 0.00005 2.94933 R7 2.07766 -0.00002 0.00000 -0.00006 -0.00006 2.07761 R8 2.07764 -0.00002 0.00000 -0.00007 -0.00007 2.07757 R9 2.85492 0.00000 0.00000 0.00001 0.00001 2.85494 R10 2.07764 -0.00002 0.00000 -0.00007 -0.00007 2.07757 R11 2.07766 -0.00002 0.00000 -0.00006 -0.00006 2.07761 R12 2.53153 0.00002 0.00000 0.00004 0.00004 2.53157 R13 2.05741 -0.00002 0.00000 -0.00006 -0.00006 2.05735 R14 2.05522 -0.00001 0.00000 -0.00004 -0.00004 2.05518 A1 2.11779 -0.00001 0.00000 -0.00004 -0.00004 2.11774 A2 2.10033 -0.00002 0.00000 -0.00014 -0.00014 2.10018 A3 2.06507 0.00003 0.00000 0.00019 0.00019 2.06526 A4 2.14985 0.00002 0.00000 0.00009 0.00009 2.14995 A5 2.10028 -0.00003 0.00000 -0.00018 -0.00018 2.10011 A6 2.03305 0.00001 0.00000 0.00008 0.00008 2.03313 A7 2.01554 -0.00001 0.00000 -0.00005 -0.00005 2.01549 A8 1.89023 0.00001 0.00000 0.00001 0.00001 1.89025 A9 1.89031 0.00001 0.00000 0.00004 0.00004 1.89035 A10 1.91643 -0.00001 0.00000 -0.00008 -0.00008 1.91634 A11 1.91637 -0.00001 0.00000 -0.00011 -0.00011 1.91626 A12 1.82510 0.00001 0.00000 0.00022 0.00022 1.82532 A13 2.01554 -0.00001 0.00000 -0.00005 -0.00005 2.01549 A14 1.91637 -0.00001 0.00000 -0.00011 -0.00011 1.91626 A15 1.91643 -0.00001 0.00000 -0.00008 -0.00008 1.91634 A16 1.89031 0.00001 0.00000 0.00004 0.00004 1.89035 A17 1.89023 0.00001 0.00000 0.00001 0.00001 1.89025 A18 1.82510 0.00001 0.00000 0.00022 0.00022 1.82532 A19 2.14985 0.00002 0.00000 0.00009 0.00009 2.14995 A20 2.03305 0.00001 0.00000 0.00008 0.00008 2.03313 A21 2.10028 -0.00003 0.00000 -0.00018 -0.00018 2.10011 A22 2.11779 -0.00001 0.00000 -0.00004 -0.00004 2.11774 A23 2.06507 0.00003 0.00000 0.00019 0.00019 2.06526 A24 2.10033 -0.00002 0.00000 -0.00014 -0.00014 2.10018 D1 0.00010 0.00000 0.00000 0.00004 0.00004 0.00014 D2 3.14145 0.00000 0.00000 -0.00007 -0.00007 3.14139 D3 -3.14141 0.00000 0.00000 0.00008 0.00008 -3.14133 D4 -0.00006 0.00000 0.00000 -0.00003 -0.00003 -0.00008 D5 0.00050 0.00000 0.00000 0.00019 0.00019 0.00069 D6 -3.14117 0.00000 0.00000 0.00015 0.00015 -3.14102 D7 -3.14117 0.00000 0.00000 0.00015 0.00015 -3.14102 D8 0.00034 0.00000 0.00000 0.00011 0.00011 0.00045 D9 -0.00117 0.00000 0.00000 -0.00044 -0.00044 -0.00161 D10 2.15551 -0.00001 0.00000 -0.00058 -0.00058 2.15493 D11 -2.15784 0.00001 0.00000 -0.00030 -0.00030 -2.15813 D12 3.14065 0.00000 0.00000 -0.00034 -0.00034 3.14031 D13 -0.98585 -0.00001 0.00000 -0.00048 -0.00048 -0.98633 D14 0.98399 0.00001 0.00000 -0.00019 -0.00019 0.98379 D15 0.00161 0.00000 0.00000 0.00061 0.00061 0.00222 D16 2.14451 0.00000 0.00000 0.00054 0.00054 2.14505 D17 -2.14123 0.00001 0.00000 0.00070 0.00070 -2.14053 D18 -2.14123 0.00001 0.00000 0.00070 0.00070 -2.14053 D19 0.00166 0.00000 0.00000 0.00063 0.00063 0.00230 D20 1.99911 0.00001 0.00000 0.00079 0.00079 1.99990 D21 2.14451 0.00000 0.00000 0.00054 0.00054 2.14505 D22 -1.99578 0.00000 0.00000 0.00047 0.00047 -1.99531 D23 0.00166 0.00000 0.00000 0.00063 0.00063 0.00229 D24 -0.00117 0.00000 0.00000 -0.00044 -0.00044 -0.00161 D25 3.14066 0.00000 0.00000 -0.00034 -0.00034 3.14031 D26 -2.15783 0.00001 0.00000 -0.00030 -0.00030 -2.15813 D27 0.98399 0.00001 0.00000 -0.00020 -0.00020 0.98379 D28 2.15551 -0.00001 0.00000 -0.00058 -0.00058 2.15493 D29 -0.98585 -0.00001 0.00000 -0.00048 -0.00048 -0.98633 D30 0.00010 0.00000 0.00000 0.00004 0.00004 0.00014 D31 -3.14141 0.00000 0.00000 0.00008 0.00008 -3.14133 D32 3.14145 0.00000 0.00000 -0.00007 -0.00007 3.14139 D33 -0.00006 0.00000 0.00000 -0.00003 -0.00003 -0.00008 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000841 0.001800 YES RMS Displacement 0.000285 0.001200 YES Predicted change in Energy=-4.698159D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3396 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4671 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0876 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5108 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0887 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5607 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0995 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0994 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5108 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0994 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0995 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3396 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0887 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0876 -DE/DX = 0.0 ! ! A1 A(2,1,6) 121.3403 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.3399 -DE/DX = 0.0 ! ! A3 A(6,1,7) 118.3198 -DE/DX = 0.0 ! ! A4 A(1,2,3) 123.1775 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.3373 -DE/DX = 0.0 ! ! A6 A(3,2,8) 116.4852 -DE/DX = 0.0 ! ! A7 A(2,3,4) 115.4821 -DE/DX = 0.0 ! ! A8 A(2,3,9) 108.3024 -DE/DX = 0.0 ! ! A9 A(2,3,14) 108.3066 -DE/DX = 0.0 ! ! A10 A(4,3,9) 109.8032 -DE/DX = 0.0 ! ! A11 A(4,3,14) 109.8 -DE/DX = 0.0 ! ! A12 A(9,3,14) 104.5706 -DE/DX = 0.0 ! ! A13 A(3,4,5) 115.4821 -DE/DX = 0.0 ! ! A14 A(3,4,10) 109.8 -DE/DX = 0.0 ! ! A15 A(3,4,13) 109.8033 -DE/DX = 0.0 ! ! A16 A(5,4,10) 108.3065 -DE/DX = 0.0 ! ! A17 A(5,4,13) 108.3025 -DE/DX = 0.0 ! ! A18 A(10,4,13) 104.5706 -DE/DX = 0.0 ! ! A19 A(4,5,6) 123.1775 -DE/DX = 0.0 ! ! A20 A(4,5,11) 116.4852 -DE/DX = 0.0 ! ! A21 A(6,5,11) 120.3374 -DE/DX = 0.0 ! ! A22 A(1,6,5) 121.3404 -DE/DX = 0.0 ! ! A23 A(1,6,12) 118.3198 -DE/DX = 0.0 ! ! A24 A(5,6,12) 120.3398 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0058 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.9921 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.9895 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0033 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0287 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.9759 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.9759 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.0195 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0671 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 123.5017 -DE/DX = 0.0 ! ! D11 D(1,2,3,14) -123.6349 -DE/DX = 0.0 ! ! D12 D(8,2,3,4) 179.9462 -DE/DX = 0.0 ! ! D13 D(8,2,3,9) -56.485 -DE/DX = 0.0 ! ! D14 D(8,2,3,14) 56.3784 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 0.0925 -DE/DX = 0.0 ! ! D16 D(2,3,4,10) 122.8712 -DE/DX = 0.0 ! ! D17 D(2,3,4,13) -122.6835 -DE/DX = 0.0 ! ! D18 D(9,3,4,5) -122.6834 -DE/DX = 0.0 ! ! D19 D(9,3,4,10) 0.0953 -DE/DX = 0.0 ! ! D20 D(9,3,4,13) 114.5406 -DE/DX = 0.0 ! ! D21 D(14,3,4,5) 122.8713 -DE/DX = 0.0 ! ! D22 D(14,3,4,10) -114.35 -DE/DX = 0.0 ! ! D23 D(14,3,4,13) 0.0953 -DE/DX = 0.0 ! ! D24 D(3,4,5,6) -0.067 -DE/DX = 0.0 ! ! D25 D(3,4,5,11) 179.9463 -DE/DX = 0.0 ! ! D26 D(10,4,5,6) -123.6348 -DE/DX = 0.0 ! ! D27 D(10,4,5,11) 56.3786 -DE/DX = 0.0 ! ! D28 D(13,4,5,6) 123.5019 -DE/DX = 0.0 ! ! D29 D(13,4,5,11) -56.4848 -DE/DX = 0.0 ! ! D30 D(4,5,6,1) 0.0058 -DE/DX = 0.0 ! ! D31 D(4,5,6,12) -179.9895 -DE/DX = 0.0 ! ! D32 D(11,5,6,1) 179.992 -DE/DX = 0.0 ! ! D33 D(11,5,6,12) -0.0033 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.282564 0.733553 -0.000298 2 6 0 0.138397 1.430321 -0.000287 3 6 0 -1.225394 0.780347 0.000448 4 6 0 -1.225394 -0.780347 -0.000440 5 6 0 0.138397 -1.430321 0.000286 6 6 0 1.282564 -0.733552 0.000290 7 1 0 2.239970 1.249490 -0.000671 8 1 0 0.157455 2.518888 -0.000598 9 1 0 -1.784684 1.152336 0.870859 10 1 0 -1.786136 -1.153263 0.868624 11 1 0 0.157455 -2.518888 0.000595 12 1 0 2.239971 -1.249490 0.000656 13 1 0 -1.784691 -1.152337 -0.870846 14 1 0 -1.786143 1.153263 -0.868611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339628 0.000000 3 C 2.508395 1.510759 0.000000 4 C 2.929462 2.597495 1.560694 0.000000 5 C 2.447748 2.860642 2.597495 1.510759 0.000000 6 C 1.467105 2.447747 2.929461 2.508395 1.339629 7 H 1.087574 2.109339 3.496976 4.016091 3.405583 8 H 2.110282 1.088734 2.221440 3.577321 3.949255 9 H 3.215945 2.129416 1.099453 2.192540 3.335604 10 H 3.705674 3.336726 2.192489 1.099441 2.129460 11 H 3.441547 3.949255 3.577321 2.221440 1.088734 12 H 2.202065 3.405584 4.016092 3.496977 2.109340 13 H 3.704388 3.335605 2.192540 1.099453 2.129416 14 H 3.216689 2.129460 1.099440 2.192489 3.336726 6 7 8 9 10 6 C 0.000000 7 H 2.202063 0.000000 8 H 3.441546 2.438901 0.000000 9 H 3.704386 4.119083 2.529586 0.000000 10 H 3.216688 4.768482 4.244736 2.305601 0.000000 11 H 2.110283 4.305525 5.037776 4.243483 2.529022 12 H 1.087575 2.498980 4.305525 4.766956 4.119729 13 H 3.215947 4.766956 4.243484 2.888781 1.739471 14 H 3.705674 4.119729 2.529022 1.739471 2.887568 11 12 13 14 11 H 0.000000 12 H 2.438902 0.000000 13 H 2.529585 4.119085 0.000000 14 H 4.244736 4.768484 2.305602 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 -1.282568 -0.733545 -0.000298 2 6 0 -0.138406 -1.430320 -0.000287 3 6 0 1.225389 -0.780354 0.000448 4 6 0 1.225399 0.780340 -0.000440 5 6 0 -0.138388 1.430322 0.000286 6 6 0 -1.282560 0.733560 0.000290 7 1 0 -2.239977 -1.249477 -0.000671 8 1 0 -0.157470 -2.518887 -0.000598 9 1 0 1.784677 -1.152347 0.870859 10 1 0 1.786143 1.153252 0.868624 11 1 0 -0.157440 2.518889 0.000595 12 1 0 -2.239964 1.249503 0.000656 13 1 0 1.784698 1.152326 -0.870846 14 1 0 1.786136 -1.153274 -0.868611 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0051787 4.9560131 2.5673928 1|1|UNPC-CHWS-268|FOpt|RB3LYP|6-31G(d)|C6H8|MF2310|15-Mar-2013|0||# op t b3lyp/6-31g(d) geom=connectivity||Title Card Required||0,1|C,1.28256 4,0.733553,-0.000298|C,0.138397,1.430321,-0.000287|C,-1.225394,0.78034 7,0.000448|C,-1.225394,-0.780347,-0.00044|C,0.138397,-1.430321,0.00028 6|C,1.282564,-0.733552,0.00029|H,2.23997,1.24949,-0.000671|H,0.157455, 2.518888,-0.000598|H,-1.784684,1.152336,0.870859|H,-1.786136,-1.153263 ,0.868624|H,0.157455,-2.518888,0.000595|H,2.239971,-1.24949,0.000656|H ,-1.784691,-1.152337,-0.870846|H,-1.786143,1.153263,-0.868611||Version =EM64W-G09RevC.01|State=1-A|HF=-233.4158851|RMSD=4.074e-009|RMSF=2.744 e-005|Dipole=-0.2157479,0.0000004,0.0000003|Quadrupole=1.1841056,0.914 9603,-2.0990659,0.0000023,-0.0000109,-0.000704|PG=C01 [X(C6H8)]||@ WHEN YOU REACH FOR THE STARS, YOU MAY NOT QUITE GET ONE, BUT YOU WON'T COME UP WITH A HANDFUL OF MUD, EITHER. -- LEO BURNETT (AD AGENCY HEAD) Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 15 11:41:35 2013.