Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8732. 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 22-Nov-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise2\C_ring_63 1Gd.chk Default route: MaxDisk=10GB -------------------------------------------------------------- # opt 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 -1.28192 -0.73345 -0.00001 C -1.28503 0.72826 0.00003 C -0.13661 1.421 -0.00001 C -0.13062 -1.42142 -0.00003 H -2.25085 -1.22764 -0.00003 H -2.25604 1.21835 0.00008 H -0.12265 2.50966 -0.00001 H -0.11212 -2.50996 -0.00011 C 1.21955 -0.76921 0.00005 H 1.78489 -1.13257 -0.88431 H 1.78471 -1.13247 0.88457 C 1.21649 0.77411 -0.00003 H 1.7804 1.13939 -0.88454 H 1.78047 1.13948 0.88439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4617 estimate D2E/DX2 ! ! R2 R(1,4) 1.3412 estimate D2E/DX2 ! ! R3 R(1,5) 1.0877 estimate D2E/DX2 ! ! R4 R(2,3) 1.3412 estimate D2E/DX2 ! ! R5 R(2,6) 1.0877 estimate D2E/DX2 ! ! R6 R(3,7) 1.0887 estimate D2E/DX2 ! ! R7 R(3,12) 1.4998 estimate D2E/DX2 ! ! R8 R(4,8) 1.0887 estimate D2E/DX2 ! ! R9 R(4,9) 1.4994 estimate D2E/DX2 ! ! R10 R(9,10) 1.1107 estimate D2E/DX2 ! ! R11 R(9,11) 1.1107 estimate D2E/DX2 ! ! R12 R(9,12) 1.5433 estimate D2E/DX2 ! ! R13 R(12,13) 1.1108 estimate D2E/DX2 ! ! R14 R(12,14) 1.1108 estimate D2E/DX2 ! ! A1 A(2,1,4) 120.9827 estimate D2E/DX2 ! ! A2 A(2,1,5) 116.9015 estimate D2E/DX2 ! ! A3 A(4,1,5) 122.1159 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.9769 estimate D2E/DX2 ! ! A5 A(1,2,6) 116.9028 estimate D2E/DX2 ! ! A6 A(3,2,6) 122.1204 estimate D2E/DX2 ! ! A7 A(2,3,7) 121.8336 estimate D2E/DX2 ! ! A8 A(2,3,12) 123.3497 estimate D2E/DX2 ! ! A9 A(7,3,12) 114.8167 estimate D2E/DX2 ! ! A10 A(1,4,8) 121.8343 estimate D2E/DX2 ! ! A11 A(1,4,9) 123.3562 estimate D2E/DX2 ! ! A12 A(8,4,9) 114.8095 estimate D2E/DX2 ! ! A13 A(4,9,10) 108.4194 estimate D2E/DX2 ! ! A14 A(4,9,11) 108.418 estimate D2E/DX2 ! ! A15 A(4,9,12) 115.6694 estimate D2E/DX2 ! ! A16 A(10,9,11) 105.5497 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.1536 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.1534 estimate D2E/DX2 ! ! A19 A(3,12,9) 115.6652 estimate D2E/DX2 ! ! A20 A(3,12,13) 108.433 estimate D2E/DX2 ! ! A21 A(3,12,14) 108.4329 estimate D2E/DX2 ! ! A22 A(9,12,13) 109.1408 estimate D2E/DX2 ! ! A23 A(9,12,14) 109.1405 estimate D2E/DX2 ! ! A24 A(13,12,14) 105.5522 estimate D2E/DX2 ! ! D1 D(4,1,2,3) 0.0023 estimate D2E/DX2 ! ! D2 D(4,1,2,6) -179.9978 estimate D2E/DX2 ! ! D3 D(5,1,2,3) -179.9966 estimate D2E/DX2 ! ! D4 D(5,1,2,6) 0.0033 estimate D2E/DX2 ! ! D5 D(2,1,4,8) -179.9967 estimate D2E/DX2 ! ! D6 D(2,1,4,9) 0.0031 estimate D2E/DX2 ! ! D7 D(5,1,4,8) 0.0022 estimate D2E/DX2 ! ! D8 D(5,1,4,9) -179.998 estimate D2E/DX2 ! ! D9 D(1,2,3,7) 179.9983 estimate D2E/DX2 ! ! D10 D(1,2,3,12) -0.0024 estimate D2E/DX2 ! ! D11 D(6,2,3,7) -0.0016 estimate D2E/DX2 ! ! D12 D(6,2,3,12) 179.9978 estimate D2E/DX2 ! ! D13 D(2,3,12,9) -0.0026 estimate D2E/DX2 ! ! D14 D(2,3,12,13) 122.9271 estimate D2E/DX2 ! ! D15 D(2,3,12,14) -122.9318 estimate D2E/DX2 ! ! D16 D(7,3,12,9) 179.9967 estimate D2E/DX2 ! ! D17 D(7,3,12,13) -57.0735 estimate D2E/DX2 ! ! D18 D(7,3,12,14) 57.0676 estimate D2E/DX2 ! ! D19 D(1,4,9,10) -122.9468 estimate D2E/DX2 ! ! D20 D(1,4,9,11) 122.9296 estimate D2E/DX2 ! ! D21 D(1,4,9,12) -0.0079 estimate D2E/DX2 ! ! D22 D(8,4,9,10) 57.0531 estimate D2E/DX2 ! ! D23 D(8,4,9,11) -57.0705 estimate D2E/DX2 ! ! D24 D(8,4,9,12) 179.992 estimate D2E/DX2 ! ! D25 D(4,9,12,3) 0.0073 estimate D2E/DX2 ! ! D26 D(4,9,12,13) -122.548 estimate D2E/DX2 ! ! D27 D(4,9,12,14) 122.5621 estimate D2E/DX2 ! ! D28 D(10,9,12,3) 122.5578 estimate D2E/DX2 ! ! D29 D(10,9,12,13) 0.0026 estimate D2E/DX2 ! ! D30 D(10,9,12,14) -114.8874 estimate D2E/DX2 ! ! D31 D(11,9,12,3) -122.5412 estimate D2E/DX2 ! ! D32 D(11,9,12,13) 114.9035 estimate D2E/DX2 ! ! D33 D(11,9,12,14) 0.0136 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 -1.281917 -0.733447 -0.000008 2 6 0 -1.285028 0.728263 0.000026 3 6 0 -0.136613 1.420999 -0.000010 4 6 0 -0.130616 -1.421415 -0.000029 5 1 0 -2.250850 -1.227642 -0.000033 6 1 0 -2.256035 1.218346 0.000079 7 1 0 -0.122651 2.509656 -0.000013 8 1 0 -0.112117 -2.509964 -0.000107 9 6 0 1.219551 -0.769211 0.000049 10 1 0 1.784885 -1.132571 -0.884309 11 1 0 1.784708 -1.132474 0.884565 12 6 0 1.216490 0.774108 -0.000034 13 1 0 1.780395 1.139386 -0.884544 14 1 0 1.780466 1.139475 0.884394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461713 0.000000 3 C 2.439951 1.341171 0.000000 4 C 1.341191 2.440037 2.842420 0.000000 5 H 1.087686 2.181370 3.388996 2.129070 0.000000 6 H 2.181376 1.087675 2.129089 3.389062 2.445993 7 H 3.444070 2.127083 1.088747 3.931079 4.300771 8 H 2.127074 3.444101 3.931039 1.088706 2.493698 9 C 2.501724 2.918106 2.576082 1.499440 3.500549 10 H 3.216607 3.697177 3.315850 2.129443 4.132571 11 H 3.216501 3.697030 3.315746 2.129427 4.132469 12 C 2.918006 2.501938 1.499785 2.575852 4.003680 13 H 3.696980 3.216878 2.129936 3.315423 4.757743 14 H 3.697052 3.216902 2.129934 3.315508 4.757832 6 7 8 9 10 6 H 0.000000 7 H 2.493754 0.000000 8 H 4.300777 5.019631 0.000000 9 C 4.003758 3.542947 2.191703 0.000000 10 H 4.757939 4.205531 2.505522 1.110730 0.000000 11 H 4.757759 4.205426 2.505607 1.110734 1.768874 12 C 3.500825 2.192128 3.542644 1.543322 2.177255 13 H 4.132984 2.506316 4.204948 2.177107 2.271961 14 H 4.132986 2.506277 4.205070 2.177102 2.879327 11 12 13 14 11 H 0.000000 12 C 2.177256 0.000000 13 H 2.879429 1.110754 0.000000 14 H 2.271953 1.110754 1.768938 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 1.281918 0.733444 -0.000008 2 6 0 1.285027 -0.728266 0.000026 3 6 0 0.136610 -1.420999 -0.000010 4 6 0 0.130619 1.421415 -0.000029 5 1 0 2.250852 1.227638 -0.000033 6 1 0 2.256033 -1.218350 0.000079 7 1 0 0.122646 -2.509656 -0.000013 8 1 0 0.112122 2.509964 -0.000107 9 6 0 -1.219549 0.769213 0.000049 10 1 0 -1.784883 1.132574 -0.884309 11 1 0 -1.784706 1.132477 0.884565 12 6 0 -1.216491 -0.774106 -0.000034 13 1 0 -1.780397 -1.139383 -0.884544 14 1 0 -1.780468 -1.139472 0.884394 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0713236 4.9680019 2.5907034 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 217.7322125822 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= 9.72D-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=17066706. 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) = -233.414674323 A.U. after 12 cycles NFock= 12 Conv=0.78D-08 -V/T= 2.0101 ********************************************************************** 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 -- -10.18731 -10.18712 -10.18023 -10.18021 -10.17667 Alpha occ. eigenvalues -- -10.17634 -0.82835 -0.73699 -0.73609 -0.61347 Alpha occ. eigenvalues -- -0.58555 -0.49855 -0.46649 -0.45183 -0.42132 Alpha occ. eigenvalues -- -0.40732 -0.38149 -0.36061 -0.32734 -0.31551 Alpha occ. eigenvalues -- -0.30255 -0.19968 Alpha virt. eigenvalues -- -0.01665 0.08821 0.10744 0.12555 0.12820 Alpha virt. eigenvalues -- 0.14604 0.16950 0.17163 0.19625 0.22982 Alpha virt. eigenvalues -- 0.23829 0.25376 0.27458 0.34755 0.45772 Alpha virt. eigenvalues -- 0.48649 0.52138 0.54061 0.54130 0.58376 Alpha virt. eigenvalues -- 0.59351 0.61490 0.63673 0.63737 0.64426 Alpha virt. eigenvalues -- 0.66766 0.68812 0.70418 0.70973 0.77002 Alpha virt. eigenvalues -- 0.83934 0.85204 0.85844 0.87697 0.87868 Alpha virt. eigenvalues -- 0.91407 0.91922 0.93710 0.93990 0.94536 Alpha virt. eigenvalues -- 0.97270 1.06365 1.12698 1.18854 1.20873 Alpha virt. eigenvalues -- 1.27113 1.33547 1.46675 1.48197 1.50698 Alpha virt. eigenvalues -- 1.51577 1.69780 1.71467 1.83440 1.84276 Alpha virt. eigenvalues -- 1.89256 1.89690 1.90823 1.99874 2.00987 Alpha virt. eigenvalues -- 2.02181 2.12389 2.16187 2.19594 2.21952 Alpha virt. eigenvalues -- 2.23216 2.33586 2.35569 2.43089 2.49058 Alpha virt. eigenvalues -- 2.55416 2.59672 2.64330 2.66740 2.69590 Alpha virt. eigenvalues -- 2.73203 2.98681 3.23272 4.08392 4.16656 Alpha virt. eigenvalues -- 4.17503 4.34740 4.40413 4.67643 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.828225 0.418409 -0.030302 0.676761 0.362352 -0.049943 2 C 0.418409 4.828191 0.676716 -0.030298 -0.049949 0.362358 3 C -0.030302 0.676716 4.899225 -0.030855 0.006538 -0.050686 4 C 0.676761 -0.030298 -0.030855 4.899120 -0.050681 0.006537 5 H 0.362352 -0.049949 0.006538 -0.050681 0.619469 -0.006478 6 H -0.049943 0.362358 -0.050686 0.006537 -0.006478 0.619443 7 H 0.005689 -0.036461 0.360666 0.000072 -0.000159 -0.008056 8 H -0.036458 0.005690 0.000072 0.360677 -0.008059 -0.000159 9 C -0.022867 -0.032908 -0.028162 0.372883 0.006557 -0.000128 10 H -0.001663 0.001464 0.001828 -0.034392 -0.000173 0.000013 11 H -0.001666 0.001465 0.001827 -0.034397 -0.000173 0.000013 12 C -0.032914 -0.022852 0.372836 -0.028174 -0.000127 0.006553 13 H 0.001465 -0.001664 -0.034362 0.001827 0.000013 -0.000172 14 H 0.001465 -0.001663 -0.034360 0.001828 0.000013 -0.000172 7 8 9 10 11 12 1 C 0.005689 -0.036458 -0.022867 -0.001663 -0.001666 -0.032914 2 C -0.036461 0.005690 -0.032908 0.001464 0.001465 -0.022852 3 C 0.360666 0.000072 -0.028162 0.001828 0.001827 0.372836 4 C 0.000072 0.360677 0.372883 -0.034392 -0.034397 -0.028174 5 H -0.000159 -0.008059 0.006557 -0.000173 -0.000173 -0.000127 6 H -0.008056 -0.000159 -0.000128 0.000013 0.000013 0.006553 7 H 0.609751 0.000009 0.004680 -0.000146 -0.000146 -0.056608 8 H 0.000009 0.609783 -0.056646 -0.000772 -0.000769 0.004686 9 C 0.004680 -0.056646 5.056972 0.366083 0.366083 0.338824 10 H -0.000146 -0.000772 0.366083 0.601874 -0.039846 -0.032426 11 H -0.000146 -0.000769 0.366083 -0.039846 0.601877 -0.032427 12 C -0.056608 0.004686 0.338824 -0.032426 -0.032427 5.056954 13 H -0.000766 -0.000147 -0.032437 -0.013092 0.004821 0.366079 14 H -0.000767 -0.000147 -0.032437 0.004820 -0.013093 0.366082 13 14 1 C 0.001465 0.001465 2 C -0.001664 -0.001663 3 C -0.034362 -0.034360 4 C 0.001827 0.001828 5 H 0.000013 0.000013 6 H -0.000172 -0.000172 7 H -0.000766 -0.000767 8 H -0.000147 -0.000147 9 C -0.032437 -0.032437 10 H -0.013092 0.004820 11 H 0.004821 -0.013093 12 C 0.366079 0.366082 13 H 0.601853 -0.039841 14 H -0.039841 0.601849 Mulliken charges: 1 1 C -0.118553 2 C -0.118497 3 C -0.110981 4 C -0.110909 5 H 0.120857 6 H 0.120878 7 H 0.122243 8 H 0.122240 9 C -0.306497 10 H 0.146428 11 H 0.146431 12 C -0.306485 13 H 0.146422 14 H 0.146423 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002304 2 C 0.002381 3 C 0.011262 4 C 0.011331 9 C -0.013638 12 C -0.013639 Electronic spatial extent (au): = 516.7878 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5301 Y= -0.0007 Z= 0.0000 Tot= 0.5301 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1447 YY= -34.7877 ZZ= -38.4766 XY= 0.0001 XZ= 0.0001 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6583 YY= 1.0153 ZZ= -2.6736 XY= 0.0001 XZ= 0.0001 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.9048 YYY= -0.0006 ZZZ= 0.0002 XYY= -0.3483 XXY= 0.0110 XXZ= 0.0001 XZZ= -3.8342 YZZ= -0.0068 YYZ= -0.0003 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -319.6101 YYYY= -304.9299 ZZZZ= -53.5359 XXXY= 0.0111 XXXZ= 0.0007 YYYX= -0.0284 YYYZ= -0.0013 ZZZX= -0.0001 ZZZY= 0.0004 XXYY= -106.9594 XXZZ= -64.0707 YYZZ= -66.4553 XXYZ= -0.0009 YYXZ= 0.0000 ZZXY= 0.0079 N-N= 2.177322125822D+02 E-N=-9.752627079039D+02 KE= 2.310800053971D+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 0.001313132 -0.002716856 -0.000000501 2 6 0.001325352 0.002687968 0.000001643 3 6 -0.004414516 0.004815124 0.000002487 4 6 -0.004576682 -0.004858967 -0.000002528 5 1 0.001756802 -0.003057600 -0.000000744 6 1 0.001739508 0.003069744 -0.000001382 7 1 -0.003558072 0.000242212 0.000000374 8 1 -0.003575857 -0.000289040 0.000001787 9 6 0.010476023 -0.005793849 0.000003467 10 1 -0.002695570 -0.000022202 0.006788883 11 1 -0.002694492 -0.000022648 -0.006790088 12 6 0.010361846 0.005872824 -0.000002264 13 1 -0.002728482 0.000037155 0.006804137 14 1 -0.002728992 0.000036136 -0.006805270 ------------------------------------------------------------------- Cartesian Forces: Max 0.010476023 RMS 0.003949646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010778902 RMS 0.002886740 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 --- 0.00444 0.01278 0.01467 0.01677 0.02034 Eigenvalues --- 0.02042 0.02381 0.03478 0.03527 0.05370 Eigenvalues --- 0.05658 0.09918 0.09927 0.10064 0.12543 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21971 Eigenvalues --- 0.21995 0.22000 0.27806 0.31368 0.32168 Eigenvalues --- 0.32520 0.32520 0.32522 0.32523 0.34958 Eigenvalues --- 0.34963 0.35081 0.35083 0.35975 0.54230 Eigenvalues --- 0.55978 RFO step: Lambda=-2.44171895D-03 EMin= 4.44182194D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01973418 RMS(Int)= 0.00018417 Iteration 2 RMS(Cart)= 0.00017677 RMS(Int)= 0.00002759 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002759 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76224 0.00598 0.00000 0.01627 0.01628 2.77851 R2 2.53448 -0.00253 0.00000 -0.00440 -0.00439 2.53009 R3 2.05543 -0.00018 0.00000 -0.00050 -0.00050 2.05493 R4 2.53445 -0.00250 0.00000 -0.00435 -0.00434 2.53010 R5 2.05541 -0.00017 0.00000 -0.00048 -0.00048 2.05493 R6 2.05743 0.00020 0.00000 0.00056 0.00056 2.05799 R7 2.83418 0.00652 0.00000 0.01991 0.01991 2.85409 R8 2.05736 0.00023 0.00000 0.00065 0.00065 2.05800 R9 2.83353 0.00672 0.00000 0.02052 0.02051 2.85405 R10 2.09898 -0.00677 0.00000 -0.02066 -0.02066 2.07832 R11 2.09898 -0.00677 0.00000 -0.02066 -0.02066 2.07832 R12 2.91646 0.01078 0.00000 0.03773 0.03772 2.95418 R13 2.09902 -0.00679 0.00000 -0.02073 -0.02073 2.07829 R14 2.09902 -0.00679 0.00000 -0.02073 -0.02073 2.07829 A1 2.11155 0.00194 0.00000 0.00775 0.00776 2.11930 A2 2.04032 0.00265 0.00000 0.01841 0.01840 2.05872 A3 2.13132 -0.00459 0.00000 -0.02616 -0.02616 2.10516 A4 2.11144 0.00198 0.00000 0.00790 0.00791 2.11935 A5 2.04034 0.00263 0.00000 0.01835 0.01834 2.05868 A6 2.13140 -0.00461 0.00000 -0.02625 -0.02625 2.10515 A7 2.12640 -0.00314 0.00000 -0.01959 -0.01958 2.10681 A8 2.15286 -0.00104 0.00000 -0.00593 -0.00593 2.14693 A9 2.00393 0.00418 0.00000 0.02551 0.02552 2.02945 A10 2.12641 -0.00315 0.00000 -0.01966 -0.01966 2.10675 A11 2.15297 -0.00107 0.00000 -0.00602 -0.00602 2.14695 A12 2.00380 0.00422 0.00000 0.02568 0.02568 2.02949 A13 1.89228 -0.00051 0.00000 -0.00482 -0.00485 1.88742 A14 1.89225 -0.00051 0.00000 -0.00481 -0.00484 1.88741 A15 2.01881 -0.00091 0.00000 -0.00187 -0.00187 2.01694 A16 1.84219 -0.00171 0.00000 -0.02251 -0.02263 1.81956 A17 1.90509 0.00176 0.00000 0.01579 0.01578 1.92087 A18 1.90509 0.00175 0.00000 0.01579 0.01578 1.92087 A19 2.01874 -0.00090 0.00000 -0.00184 -0.00184 2.01690 A20 1.89251 -0.00054 0.00000 -0.00509 -0.00513 1.88738 A21 1.89251 -0.00054 0.00000 -0.00510 -0.00513 1.88738 A22 1.90487 0.00178 0.00000 0.01605 0.01604 1.92091 A23 1.90486 0.00178 0.00000 0.01604 0.01604 1.92090 A24 1.84223 -0.00171 0.00000 -0.02248 -0.02261 1.81962 D1 0.00004 0.00000 0.00000 0.00002 0.00002 0.00006 D2 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14156 D3 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D4 0.00006 0.00000 0.00000 -0.00002 -0.00002 0.00004 D5 -3.14154 0.00000 0.00000 -0.00005 -0.00005 -3.14159 D6 0.00005 0.00000 0.00000 -0.00003 -0.00003 0.00003 D7 0.00004 0.00000 0.00000 -0.00004 -0.00003 0.00000 D8 -3.14156 0.00000 0.00000 -0.00001 -0.00001 -3.14157 D9 3.14156 0.00000 0.00000 -0.00001 -0.00001 3.14155 D10 -0.00004 0.00000 0.00000 0.00003 0.00003 -0.00001 D11 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00001 D12 3.14155 0.00000 0.00000 0.00005 0.00005 -3.14158 D13 -0.00005 0.00000 0.00000 -0.00006 -0.00006 -0.00010 D14 2.14548 0.00128 0.00000 0.01576 0.01571 2.16119 D15 -2.14556 -0.00128 0.00000 -0.01586 -0.01581 -2.16138 D16 3.14154 0.00000 0.00000 -0.00002 -0.00002 3.14151 D17 -0.99612 0.00128 0.00000 0.01579 0.01575 -0.98037 D18 0.99602 -0.00128 0.00000 -0.01582 -0.01578 0.98024 D19 -2.14583 -0.00126 0.00000 -0.01567 -0.01563 -2.16145 D20 2.14553 0.00126 0.00000 0.01567 0.01563 2.16115 D21 -0.00014 0.00000 0.00000 -0.00001 -0.00001 -0.00014 D22 0.99576 -0.00126 0.00000 -0.01565 -0.01560 0.98016 D23 -0.99607 0.00126 0.00000 0.01569 0.01565 -0.98042 D24 3.14145 0.00000 0.00000 0.00002 0.00002 3.14147 D25 0.00013 0.00000 0.00000 0.00005 0.00005 0.00017 D26 -2.13887 -0.00005 0.00000 -0.00461 -0.00460 -2.14347 D27 2.13911 0.00005 0.00000 0.00469 0.00468 2.14380 D28 2.13904 0.00006 0.00000 0.00484 0.00483 2.14387 D29 0.00004 0.00001 0.00000 0.00018 0.00018 0.00023 D30 -2.00516 0.00011 0.00000 0.00949 0.00947 -1.99569 D31 -2.13875 -0.00006 0.00000 -0.00476 -0.00475 -2.14350 D32 2.00544 -0.00011 0.00000 -0.00942 -0.00940 1.99604 D33 0.00024 -0.00001 0.00000 -0.00011 -0.00011 0.00012 Item Value Threshold Converged? Maximum Force 0.010779 0.000450 NO RMS Force 0.002887 0.000300 NO Maximum Displacement 0.061584 0.001800 NO RMS Displacement 0.019708 0.001200 NO Predicted change in Energy=-1.235786D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.277100 -0.737806 -0.000026 2 6 0 -1.280067 0.732517 0.000036 3 6 0 -0.139047 1.432986 0.000019 4 6 0 -0.133232 -1.433601 -0.000032 5 1 0 -2.236599 -1.249519 -0.000069 6 1 0 -2.241640 1.240315 0.000070 7 1 0 -0.154902 2.521912 0.000026 8 1 0 -0.144706 -2.522590 -0.000083 9 6 0 1.227919 -0.779184 0.000057 10 1 0 1.788769 -1.155311 -0.868004 11 1 0 1.788583 -1.155198 0.868290 12 6 0 1.224776 0.784097 -0.000045 13 1 0 1.783897 1.162397 -0.868262 14 1 0 1.784017 1.162495 0.868050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470327 0.000000 3 C 2.451020 1.338873 0.000000 4 C 1.338867 2.450979 2.866593 0.000000 5 H 1.087422 2.200777 3.405224 2.111406 0.000000 6 H 2.200751 1.087420 2.111402 3.405175 2.489839 7 H 3.447476 2.113748 1.089042 3.955573 4.307801 8 H 2.113710 3.447429 3.955580 1.089049 2.448821 9 C 2.505361 2.928350 2.600441 1.510296 3.496297 10 H 3.213604 3.706095 3.342038 2.127184 4.118953 11 H 3.213503 3.705934 3.341908 2.127173 4.118863 12 C 2.928408 2.505373 1.510321 2.600456 4.014562 13 H 3.705983 3.213504 2.127168 3.341918 4.768174 14 H 3.706095 3.213555 2.127162 3.342025 4.768311 6 7 8 9 10 6 H 0.000000 7 H 2.448871 0.000000 8 H 4.307736 5.044513 0.000000 9 C 4.014501 3.579027 2.218910 0.000000 10 H 4.768309 4.248918 2.522116 1.099797 0.000000 11 H 4.768122 4.248783 2.522189 1.099800 1.736294 12 C 3.496309 2.218899 3.579058 1.563284 2.198350 13 H 4.118862 2.522131 4.248809 2.198369 2.317713 14 H 4.118903 2.522080 4.248939 2.198358 2.895882 11 12 13 14 11 H 0.000000 12 C 2.198351 0.000000 13 H 2.896011 1.099786 0.000000 14 H 2.317697 1.099784 1.736312 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 1.281523 0.734305 -0.000028 2 6 0 1.280508 -0.736021 0.000034 3 6 0 0.137595 -1.433397 0.000017 4 6 0 0.139545 1.433196 -0.000034 5 1 0 2.242404 1.243417 -0.000070 6 1 0 2.240702 -1.246422 0.000069 7 1 0 0.150500 -2.522362 0.000025 8 1 0 0.153967 2.522149 -0.000084 9 6 0 -1.223374 0.782468 0.000055 10 1 0 -1.783203 1.160112 -0.868006 11 1 0 -1.783018 1.159999 0.868288 12 6 0 -1.224466 -0.780816 -0.000046 13 1 0 -1.784609 -1.157601 -0.868263 14 1 0 -1.784729 -1.157698 0.868049 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9870838 4.9658890 2.5649720 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 216.9989751053 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: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise2\C_ring_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000002 0.000000 0.001359 Ang= 0.16 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=17066706. 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) = -233.415833022 A.U. after 11 cycles NFock= 11 Conv=0.30D-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 -0.000880547 0.002089280 0.000000598 2 6 -0.000879413 -0.002081222 -0.000001036 3 6 0.000609124 -0.000282247 -0.000000120 4 6 0.000598570 0.000265319 -0.000000954 5 1 0.000140172 -0.000485428 -0.000000155 6 1 0.000136683 0.000489397 0.000000088 7 1 -0.000569571 -0.000269733 0.000000793 8 1 -0.000563601 0.000271345 0.000000222 9 6 0.000806724 0.000310660 0.000001058 10 1 -0.000048687 0.000801217 -0.000215681 11 1 -0.000049187 0.000801220 0.000215571 12 6 0.000775160 -0.000307961 0.000000338 13 1 -0.000038479 -0.000801036 -0.000219649 14 1 -0.000036949 -0.000800813 0.000218929 ------------------------------------------------------------------- Cartesian Forces: Max 0.002089280 RMS 0.000629310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002186176 RMS 0.000493089 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.16D-03 DEPred=-1.24D-03 R= 9.38D-01 TightC=F SS= 1.41D+00 RLast= 1.14D-01 DXNew= 5.0454D-01 3.4155D-01 Trust test= 9.38D-01 RLast= 1.14D-01 DXMaxT set to 3.42D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00443 0.01280 0.01447 0.01652 0.02016 Eigenvalues --- 0.02033 0.02364 0.03430 0.03487 0.05293 Eigenvalues --- 0.05672 0.09991 0.10117 0.10638 0.12559 Eigenvalues --- 0.14602 0.16000 0.16000 0.16001 0.21924 Eigenvalues --- 0.22000 0.22149 0.29299 0.30978 0.31381 Eigenvalues --- 0.32520 0.32521 0.32523 0.32565 0.34960 Eigenvalues --- 0.34972 0.35082 0.35085 0.37570 0.54287 Eigenvalues --- 0.56203 RFO step: Lambda=-7.80675582D-05 EMin= 4.42936340D-03 Quartic linear search produced a step of -0.04561. Iteration 1 RMS(Cart)= 0.00395964 RMS(Int)= 0.00000776 Iteration 2 RMS(Cart)= 0.00000745 RMS(Int)= 0.00000341 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000341 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77851 -0.00187 -0.00074 -0.00373 -0.00448 2.77404 R2 2.53009 0.00050 0.00020 0.00044 0.00064 2.53073 R3 2.05493 0.00010 0.00002 0.00025 0.00027 2.05520 R4 2.53010 0.00049 0.00020 0.00043 0.00063 2.53073 R5 2.05493 0.00011 0.00002 0.00026 0.00028 2.05520 R6 2.05799 -0.00026 -0.00003 -0.00067 -0.00070 2.05730 R7 2.85409 0.00051 -0.00091 0.00313 0.00222 2.85632 R8 2.05800 -0.00027 -0.00003 -0.00067 -0.00070 2.05730 R9 2.85405 0.00052 -0.00094 0.00320 0.00226 2.85631 R10 2.07832 -0.00013 0.00094 -0.00198 -0.00104 2.07728 R11 2.07832 -0.00013 0.00094 -0.00198 -0.00104 2.07728 R12 2.95418 -0.00219 -0.00172 -0.00427 -0.00599 2.94819 R13 2.07829 -0.00012 0.00095 -0.00197 -0.00102 2.07727 R14 2.07829 -0.00012 0.00095 -0.00197 -0.00102 2.07727 A1 2.11930 -0.00037 -0.00035 -0.00112 -0.00148 2.11782 A2 2.05872 0.00069 -0.00084 0.00532 0.00448 2.06320 A3 2.10516 -0.00032 0.00119 -0.00420 -0.00301 2.10216 A4 2.11935 -0.00038 -0.00036 -0.00116 -0.00152 2.11784 A5 2.05868 0.00070 -0.00084 0.00535 0.00452 2.06320 A6 2.10515 -0.00032 0.00120 -0.00420 -0.00300 2.10215 A7 2.10681 -0.00090 0.00089 -0.00649 -0.00560 2.10121 A8 2.14693 0.00062 0.00027 0.00245 0.00272 2.14964 A9 2.02945 0.00028 -0.00116 0.00405 0.00288 2.03233 A10 2.10675 -0.00089 0.00090 -0.00645 -0.00555 2.10120 A11 2.14695 0.00061 0.00027 0.00242 0.00270 2.14965 A12 2.02949 0.00028 -0.00117 0.00403 0.00285 2.03234 A13 1.88742 0.00047 0.00022 0.00319 0.00341 1.89083 A14 1.88741 0.00047 0.00022 0.00319 0.00341 1.89082 A15 2.01694 -0.00024 0.00009 -0.00131 -0.00123 2.01571 A16 1.81956 0.00036 0.00103 0.00332 0.00434 1.82390 A17 1.92087 -0.00048 -0.00072 -0.00386 -0.00458 1.91630 A18 1.92087 -0.00048 -0.00072 -0.00385 -0.00457 1.91630 A19 2.01690 -0.00024 0.00008 -0.00128 -0.00119 2.01571 A20 1.88738 0.00047 0.00023 0.00319 0.00342 1.89080 A21 1.88738 0.00047 0.00023 0.00320 0.00343 1.89081 A22 1.92091 -0.00049 -0.00073 -0.00386 -0.00460 1.91632 A23 1.92090 -0.00049 -0.00073 -0.00386 -0.00459 1.91630 A24 1.81962 0.00036 0.00103 0.00328 0.00430 1.82392 D1 0.00006 0.00000 0.00000 0.00001 0.00001 0.00007 D2 -3.14156 0.00000 0.00000 0.00002 0.00002 -3.14154 D3 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D4 0.00004 0.00000 0.00000 0.00001 0.00001 0.00005 D5 -3.14159 0.00000 0.00000 -0.00002 -0.00002 3.14158 D6 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D7 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D8 -3.14157 0.00000 0.00000 0.00000 0.00001 -3.14156 D9 3.14155 0.00000 0.00000 0.00001 0.00001 3.14156 D10 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 D11 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D12 -3.14158 0.00000 0.00000 0.00001 0.00001 -3.14157 D13 -0.00010 0.00000 0.00000 -0.00005 -0.00005 -0.00015 D14 2.16119 -0.00044 -0.00072 -0.00352 -0.00424 2.15695 D15 -2.16138 0.00044 0.00072 0.00341 0.00414 -2.15724 D16 3.14151 0.00000 0.00000 -0.00004 -0.00004 3.14147 D17 -0.98037 -0.00044 -0.00072 -0.00351 -0.00424 -0.98461 D18 0.98024 0.00044 0.00072 0.00342 0.00415 0.98438 D19 -2.16145 0.00044 0.00071 0.00346 0.00418 -2.15728 D20 2.16115 -0.00044 -0.00071 -0.00351 -0.00423 2.15693 D21 -0.00014 0.00000 0.00000 -0.00003 -0.00003 -0.00017 D22 0.98016 0.00044 0.00071 0.00348 0.00419 0.98435 D23 -0.98042 -0.00044 -0.00071 -0.00349 -0.00421 -0.98463 D24 3.14147 0.00000 0.00000 -0.00001 -0.00001 3.14146 D25 0.00017 0.00000 0.00000 0.00005 0.00005 0.00022 D26 -2.14347 -0.00006 0.00021 -0.00015 0.00006 -2.14341 D27 2.14380 0.00006 -0.00021 0.00027 0.00005 2.14385 D28 2.14387 0.00006 -0.00022 0.00023 0.00001 2.14388 D29 0.00023 0.00000 -0.00001 0.00003 0.00002 0.00025 D30 -1.99569 0.00011 -0.00043 0.00045 0.00001 -1.99568 D31 -2.14350 -0.00006 0.00022 -0.00013 0.00008 -2.14342 D32 1.99604 -0.00011 0.00043 -0.00033 0.00009 1.99614 D33 0.00012 0.00000 0.00001 0.00008 0.00009 0.00021 Item Value Threshold Converged? Maximum Force 0.002186 0.000450 NO RMS Force 0.000493 0.000300 NO Maximum Displacement 0.012325 0.001800 NO RMS Displacement 0.003960 0.001200 NO Predicted change in Energy=-4.169269D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.278701 -0.736616 -0.000041 2 6 0 -1.281677 0.731338 0.000038 3 6 0 -0.139320 1.430257 0.000034 4 6 0 -0.133509 -1.430887 -0.000042 5 1 0 -2.236017 -1.252701 -0.000095 6 1 0 -2.241082 1.243534 0.000083 7 1 0 -0.159624 2.518741 0.000064 8 1 0 -0.149404 -2.519448 -0.000090 9 6 0 1.229512 -0.777602 0.000070 10 1 0 1.790992 -1.148813 -0.869002 11 1 0 1.790771 -1.148680 0.869345 12 6 0 1.226349 0.782511 -0.000055 13 1 0 1.786099 1.155875 -0.869319 14 1 0 1.786279 1.156001 0.869037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467957 0.000000 3 C 2.448168 1.339204 0.000000 4 C 1.339207 2.448164 2.861150 0.000000 5 H 1.087565 2.201630 3.405055 2.110045 0.000000 6 H 2.201629 1.087567 2.110040 3.405053 2.496240 7 H 3.442338 2.110406 1.088674 3.949715 4.305251 8 H 2.110403 3.442332 3.949717 1.088677 2.441024 9 C 2.508548 2.929671 2.597757 1.511492 3.497944 10 H 3.216833 3.705604 3.336605 2.130344 4.120994 11 H 3.216720 3.705415 3.336446 2.130335 4.120894 12 C 2.929680 2.508549 1.511498 2.597758 4.016226 13 H 3.705424 3.216716 2.130328 3.336447 4.768040 14 H 3.705590 3.216808 2.130332 3.336596 4.768239 6 7 8 9 10 6 H 0.000000 7 H 2.441029 0.000000 8 H 4.305246 5.038199 0.000000 9 C 4.016219 3.577091 2.221584 0.000000 10 H 4.768255 4.243953 2.529582 1.099247 0.000000 11 H 4.768033 4.243780 2.529664 1.099249 1.738347 12 C 3.497945 2.221580 3.577098 1.560116 2.191781 13 H 4.120890 2.529638 4.243787 2.191794 2.304694 14 H 4.120968 2.529568 4.243957 2.191783 2.886688 11 12 13 14 11 H 0.000000 12 C 2.191786 0.000000 13 H 2.886858 1.099245 0.000000 14 H 2.304685 1.099244 1.738356 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 1.282591 0.733919 -0.000042 2 6 0 1.282517 -0.734039 0.000037 3 6 0 0.138710 -1.430582 0.000033 4 6 0 0.138845 1.430568 -0.000043 5 1 0 2.240978 1.248013 -0.000096 6 1 0 2.240855 -1.248228 0.000082 7 1 0 0.156751 -2.519106 0.000063 8 1 0 0.157002 2.519093 -0.000091 9 6 0 -1.225531 0.780117 0.000069 10 1 0 -1.786239 1.152494 -0.869003 11 1 0 -1.786018 1.152361 0.869344 12 6 0 -1.225611 -0.780000 -0.000056 13 1 0 -1.786135 -1.152199 -0.869320 14 1 0 -1.786316 -1.152325 0.869036 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0047471 4.9546804 2.5668190 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 217.0652969193 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: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise2\C_ring_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000001 -0.000315 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=17066706. 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) = -233.415876465 A.U. after 8 cycles NFock= 8 Conv=0.71D-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 -0.000385989 0.000802787 0.000000331 2 6 -0.000389438 -0.000802977 -0.000000576 3 6 0.000739011 0.000100431 0.000000406 4 6 0.000733230 -0.000100502 -0.000000315 5 1 0.000107481 -0.000178077 -0.000000161 6 1 0.000107778 0.000177707 0.000000058 7 1 -0.000091999 0.000019455 0.000000529 8 1 -0.000090347 -0.000017942 -0.000000170 9 6 -0.000228787 -0.000287415 0.000000318 10 1 -0.000066483 -0.000033466 -0.000181249 11 1 -0.000067311 -0.000033553 0.000181982 12 6 -0.000238776 0.000287130 0.000000065 13 1 -0.000064645 0.000033119 -0.000182806 14 1 -0.000063724 0.000033304 0.000181589 ------------------------------------------------------------------- Cartesian Forces: Max 0.000802977 RMS 0.000277147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000394204 RMS 0.000124618 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.34D-05 DEPred=-4.17D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.32D-02 DXNew= 5.7442D-01 6.9734D-02 Trust test= 1.04D+00 RLast= 2.32D-02 DXMaxT set to 3.42D-01 ITU= 1 1 0 Eigenvalues --- 0.00443 0.01280 0.01444 0.01647 0.02011 Eigenvalues --- 0.02035 0.02362 0.03446 0.03501 0.05319 Eigenvalues --- 0.05470 0.09956 0.10095 0.10718 0.12545 Eigenvalues --- 0.13152 0.16000 0.16000 0.16086 0.21932 Eigenvalues --- 0.22000 0.22285 0.29852 0.31377 0.32344 Eigenvalues --- 0.32520 0.32521 0.32523 0.34368 0.34960 Eigenvalues --- 0.35056 0.35082 0.35249 0.36360 0.54276 Eigenvalues --- 0.55821 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.18655329D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.04353 -0.04353 Iteration 1 RMS(Cart)= 0.00074479 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77404 -0.00039 -0.00019 -0.00117 -0.00136 2.77267 R2 2.53073 0.00036 0.00003 0.00064 0.00067 2.53140 R3 2.05520 -0.00001 0.00001 -0.00003 -0.00002 2.05518 R4 2.53073 0.00036 0.00003 0.00064 0.00067 2.53140 R5 2.05520 -0.00001 0.00001 -0.00003 -0.00002 2.05518 R6 2.05730 0.00002 -0.00003 0.00005 0.00002 2.05732 R7 2.85632 -0.00038 0.00010 -0.00110 -0.00100 2.85532 R8 2.05730 0.00002 -0.00003 0.00005 0.00002 2.05732 R9 2.85631 -0.00038 0.00010 -0.00109 -0.00099 2.85532 R10 2.07728 0.00012 -0.00005 0.00030 0.00025 2.07753 R11 2.07728 0.00012 -0.00005 0.00030 0.00026 2.07754 R12 2.94819 0.00024 -0.00026 0.00098 0.00072 2.94891 R13 2.07727 0.00012 -0.00004 0.00031 0.00026 2.07754 R14 2.07727 0.00012 -0.00004 0.00031 0.00026 2.07753 A1 2.11782 0.00000 -0.00006 0.00002 -0.00005 2.11778 A2 2.06320 0.00021 0.00020 0.00152 0.00171 2.06492 A3 2.10216 -0.00021 -0.00013 -0.00154 -0.00167 2.10049 A4 2.11784 0.00000 -0.00007 0.00001 -0.00006 2.11778 A5 2.06320 0.00021 0.00020 0.00152 0.00172 2.06492 A6 2.10215 -0.00021 -0.00013 -0.00153 -0.00166 2.10049 A7 2.10121 -0.00009 -0.00024 -0.00080 -0.00104 2.10017 A8 2.14964 -0.00001 0.00012 0.00008 0.00020 2.14984 A9 2.03233 0.00010 0.00013 0.00072 0.00084 2.03317 A10 2.10120 -0.00009 -0.00024 -0.00079 -0.00103 2.10017 A11 2.14965 -0.00001 0.00012 0.00008 0.00020 2.14984 A12 2.03234 0.00010 0.00012 0.00071 0.00083 2.03317 A13 1.89083 -0.00006 0.00015 -0.00078 -0.00063 1.89020 A14 1.89082 -0.00006 0.00015 -0.00078 -0.00064 1.89018 A15 2.01571 0.00001 -0.00005 -0.00010 -0.00015 2.01556 A16 1.82390 0.00008 0.00019 0.00153 0.00172 1.82562 A17 1.91630 0.00002 -0.00020 0.00014 -0.00006 1.91624 A18 1.91630 0.00002 -0.00020 0.00014 -0.00006 1.91625 A19 2.01571 0.00001 -0.00005 -0.00009 -0.00014 2.01556 A20 1.89080 -0.00006 0.00015 -0.00077 -0.00062 1.89018 A21 1.89081 -0.00006 0.00015 -0.00076 -0.00062 1.89019 A22 1.91632 0.00001 -0.00020 0.00013 -0.00007 1.91625 A23 1.91630 0.00001 -0.00020 0.00013 -0.00007 1.91623 A24 1.82392 0.00008 0.00019 0.00151 0.00170 1.82562 D1 0.00007 0.00000 0.00000 0.00002 0.00002 0.00009 D2 -3.14154 0.00000 0.00000 0.00002 0.00002 -3.14152 D3 -3.14153 0.00000 0.00000 0.00001 0.00001 -3.14151 D4 0.00005 0.00000 0.00000 0.00001 0.00001 0.00006 D5 3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14157 D6 0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 D7 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 D8 -3.14156 0.00000 0.00000 0.00001 0.00001 -3.14156 D9 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D10 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 D11 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D12 -3.14157 0.00000 0.00000 0.00001 0.00001 -3.14156 D13 -0.00015 0.00000 0.00000 -0.00006 -0.00006 -0.00021 D14 2.15695 -0.00002 -0.00018 -0.00056 -0.00075 2.15620 D15 -2.15724 0.00002 0.00018 0.00044 0.00062 -2.15662 D16 3.14147 0.00000 0.00000 -0.00005 -0.00005 3.14142 D17 -0.98461 -0.00002 -0.00018 -0.00055 -0.00073 -0.98534 D18 0.98438 0.00002 0.00018 0.00045 0.00063 0.98502 D19 -2.15728 0.00002 0.00018 0.00046 0.00064 -2.15664 D20 2.15693 -0.00002 -0.00018 -0.00055 -0.00073 2.15619 D21 -0.00017 0.00000 0.00000 -0.00005 -0.00005 -0.00022 D22 0.98435 0.00002 0.00018 0.00047 0.00065 0.98500 D23 -0.98463 -0.00002 -0.00018 -0.00054 -0.00072 -0.98535 D24 3.14146 0.00000 0.00000 -0.00004 -0.00004 3.14142 D25 0.00022 0.00000 0.00000 0.00008 0.00008 0.00030 D26 -2.14341 0.00006 0.00000 0.00106 0.00106 -2.14234 D27 2.14385 -0.00006 0.00000 -0.00090 -0.00090 2.14295 D28 2.14388 -0.00006 0.00000 -0.00092 -0.00092 2.14296 D29 0.00025 0.00000 0.00000 0.00006 0.00006 0.00031 D30 -1.99568 -0.00011 0.00000 -0.00190 -0.00190 -1.99758 D31 -2.14342 0.00006 0.00000 0.00107 0.00108 -2.14234 D32 1.99614 0.00011 0.00000 0.00206 0.00206 1.99820 D33 0.00021 0.00000 0.00000 0.00009 0.00010 0.00031 Item Value Threshold Converged? Maximum Force 0.000394 0.000450 YES RMS Force 0.000125 0.000300 YES Maximum Displacement 0.002422 0.001800 NO RMS Displacement 0.000745 0.001200 YES Predicted change in Energy=-2.518955D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.278530 -0.736254 -0.000060 2 6 0 -1.281510 0.730980 0.000051 3 6 0 -0.138812 1.430021 0.000054 4 6 0 -0.133001 -1.430649 -0.000057 5 1 0 -2.234951 -1.253978 -0.000134 6 1 0 -2.240026 1.244816 0.000113 7 1 0 -0.160191 2.518498 0.000107 8 1 0 -0.149962 -2.519204 -0.000116 9 6 0 1.229643 -0.777791 0.000090 10 1 0 1.790368 -1.149005 -0.869639 11 1 0 1.790082 -1.148835 0.870078 12 6 0 1.226474 0.782701 -0.000073 13 1 0 1.785414 1.156020 -0.870053 14 1 0 1.785671 1.156188 0.869666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467236 0.000000 3 C 2.447796 1.339559 0.000000 4 C 1.339560 2.447798 2.860676 0.000000 5 H 1.087556 2.202068 3.405532 2.109361 0.000000 6 H 2.202070 1.087557 2.109361 3.405535 2.498799 7 H 3.441524 2.110113 1.088687 3.949241 4.305368 8 H 2.110113 3.441525 3.949241 1.088686 2.438847 9 C 2.508517 2.929553 2.597518 1.510968 3.497165 10 H 3.216313 3.705015 3.336087 2.129518 4.119496 11 H 3.216169 3.704771 3.335876 2.129508 4.119370 12 C 2.929551 2.508517 1.510969 2.597517 4.016157 13 H 3.704773 3.216172 2.129508 3.335876 4.767408 14 H 3.705009 3.216308 2.129517 3.336083 4.767688 6 7 8 9 10 6 H 0.000000 7 H 2.438848 0.000000 8 H 4.305370 5.037712 0.000000 9 C 4.016160 3.577311 2.221673 0.000000 10 H 4.767696 4.244021 2.529505 1.099382 0.000000 11 H 4.767408 4.243789 2.529608 1.099384 1.739717 12 C 3.497166 2.221673 3.577311 1.560495 2.192170 13 H 4.119374 2.529605 4.243789 2.192180 2.305031 14 H 4.119492 2.529506 4.244020 2.192169 2.887753 11 12 13 14 11 H 0.000000 12 C 2.192179 0.000000 13 H 2.887982 1.099384 0.000000 14 H 2.305028 1.099382 1.739719 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 1.282547 0.733654 -0.000061 2 6 0 1.282589 -0.733582 0.000050 3 6 0 0.138494 -1.430334 0.000053 4 6 0 0.138410 1.430342 -0.000058 5 1 0 2.240002 1.249463 -0.000135 6 1 0 2.240075 -1.249336 0.000112 7 1 0 0.157694 -2.518851 0.000106 8 1 0 0.157550 2.518860 -0.000117 9 6 0 -1.225538 0.780213 0.000089 10 1 0 -1.785519 1.152549 -0.869640 11 1 0 -1.785233 1.152378 0.870077 12 6 0 -1.225493 -0.780282 -0.000074 13 1 0 -1.785179 -1.152482 -0.870054 14 1 0 -1.785437 -1.152649 0.869665 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0053183 4.9556068 2.5673428 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 217.0783194770 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: "\\icnas4.cc.ic.ac.uk\eb1613\Desktop\Yr3_Lab\actual work\exercise2\C_ring_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 0.000000 -0.000038 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=17066706. 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) = -233.415879302 A.U. after 7 cycles NFock= 7 Conv=0.36D-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 -0.000095042 0.000168889 0.000000552 2 6 -0.000095239 -0.000169587 -0.000000662 3 6 0.000137412 -0.000003038 0.000000542 4 6 0.000135955 0.000004050 -0.000000559 5 1 0.000021367 -0.000033059 -0.000000176 6 1 0.000021631 0.000032748 0.000000165 7 1 -0.000002431 0.000012467 0.000000540 8 1 -0.000002308 -0.000012515 -0.000000401 9 6 -0.000108372 -0.000135752 0.000000242 10 1 0.000024577 -0.000011247 -0.000003548 11 1 0.000023592 -0.000011253 0.000004847 12 6 -0.000109495 0.000135539 -0.000000083 13 1 0.000023651 0.000011322 -0.000004757 14 1 0.000024700 0.000011437 0.000003298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000169587 RMS 0.000065399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000116101 RMS 0.000028471 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.84D-06 DEPred=-2.52D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 6.61D-03 DXNew= 5.7442D-01 1.9827D-02 Trust test= 1.13D+00 RLast= 6.61D-03 DXMaxT set to 3.42D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00443 0.01281 0.01443 0.01646 0.02009 Eigenvalues --- 0.02036 0.02361 0.03450 0.03504 0.05320 Eigenvalues --- 0.05949 0.09953 0.10091 0.10312 0.12426 Eigenvalues --- 0.12541 0.16000 0.16000 0.16004 0.21935 Eigenvalues --- 0.22000 0.22283 0.29872 0.31376 0.32038 Eigenvalues --- 0.32375 0.32520 0.32522 0.32523 0.34930 Eigenvalues --- 0.34960 0.35077 0.35082 0.36443 0.54194 Eigenvalues --- 0.54276 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.12536972D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.14781 -0.15193 0.00412 Iteration 1 RMS(Cart)= 0.00014030 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77267 -0.00009 -0.00018 -0.00016 -0.00034 2.77233 R2 2.53140 0.00009 0.00010 0.00011 0.00021 2.53161 R3 2.05518 0.00000 0.00000 0.00000 -0.00001 2.05518 R4 2.53140 0.00009 0.00010 0.00011 0.00021 2.53161 R5 2.05518 0.00000 0.00000 -0.00001 -0.00001 2.05518 R6 2.05732 0.00001 0.00001 0.00003 0.00003 2.05735 R7 2.85532 -0.00007 -0.00016 -0.00010 -0.00026 2.85506 R8 2.05732 0.00001 0.00001 0.00003 0.00003 2.05735 R9 2.85532 -0.00007 -0.00016 -0.00010 -0.00026 2.85506 R10 2.07753 0.00002 0.00004 0.00001 0.00006 2.07759 R11 2.07754 0.00002 0.00004 0.00002 0.00006 2.07759 R12 2.94891 0.00012 0.00013 0.00029 0.00042 2.94933 R13 2.07754 0.00002 0.00004 0.00002 0.00006 2.07759 R14 2.07753 0.00002 0.00004 0.00001 0.00006 2.07759 A1 2.11778 0.00000 0.00000 -0.00002 -0.00002 2.11776 A2 2.06492 0.00004 0.00023 0.00016 0.00040 2.06531 A3 2.10049 -0.00004 -0.00023 -0.00015 -0.00038 2.10011 A4 2.11778 0.00000 0.00000 -0.00002 -0.00002 2.11776 A5 2.06492 0.00004 0.00024 0.00016 0.00040 2.06531 A6 2.10049 -0.00004 -0.00023 -0.00015 -0.00038 2.10011 A7 2.10017 -0.00001 -0.00013 -0.00002 -0.00015 2.10002 A8 2.14984 0.00001 0.00002 0.00008 0.00010 2.14994 A9 2.03317 0.00000 0.00011 -0.00006 0.00005 2.03322 A10 2.10017 -0.00001 -0.00013 -0.00002 -0.00015 2.10002 A11 2.14984 0.00001 0.00002 0.00008 0.00010 2.14994 A12 2.03317 0.00000 0.00011 -0.00006 0.00005 2.03322 A13 1.89020 0.00001 -0.00011 0.00022 0.00012 1.89031 A14 1.89018 0.00001 -0.00011 0.00022 0.00011 1.89029 A15 2.01556 -0.00001 -0.00002 -0.00006 -0.00008 2.01549 A16 1.82562 -0.00001 0.00024 -0.00035 -0.00011 1.82550 A17 1.91624 0.00000 0.00001 -0.00003 -0.00002 1.91621 A18 1.91625 0.00000 0.00001 -0.00003 -0.00002 1.91623 A19 2.01556 -0.00001 -0.00002 -0.00006 -0.00008 2.01549 A20 1.89018 0.00001 -0.00011 0.00022 0.00011 1.89029 A21 1.89019 0.00001 -0.00011 0.00022 0.00012 1.89031 A22 1.91625 0.00000 0.00001 -0.00003 -0.00002 1.91623 A23 1.91623 0.00000 0.00001 -0.00003 -0.00002 1.91621 A24 1.82562 -0.00001 0.00023 -0.00035 -0.00012 1.82550 D1 0.00009 0.00000 0.00000 0.00003 0.00003 0.00013 D2 -3.14152 0.00000 0.00000 0.00003 0.00003 -3.14149 D3 -3.14151 0.00000 0.00000 0.00002 0.00003 -3.14149 D4 0.00006 0.00000 0.00000 0.00002 0.00002 0.00008 D5 3.14157 0.00000 0.00000 -0.00001 -0.00001 3.14155 D6 0.00002 0.00000 0.00000 0.00001 0.00000 0.00003 D7 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 D8 -3.14156 0.00000 0.00000 0.00001 0.00001 -3.14154 D9 3.14156 0.00000 0.00000 -0.00001 -0.00001 3.14155 D10 0.00002 0.00000 0.00000 0.00001 0.00001 0.00003 D11 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 D12 -3.14156 0.00000 0.00000 0.00001 0.00001 -3.14154 D13 -0.00021 0.00000 -0.00001 -0.00008 -0.00008 -0.00030 D14 2.15620 0.00000 -0.00009 0.00002 -0.00008 2.15613 D15 -2.15662 0.00000 0.00007 -0.00017 -0.00009 -2.15672 D16 3.14142 0.00000 -0.00001 -0.00006 -0.00007 3.14136 D17 -0.98534 0.00000 -0.00009 0.00003 -0.00006 -0.98540 D18 0.98502 0.00000 0.00008 -0.00015 -0.00008 0.98494 D19 -2.15664 0.00000 0.00008 -0.00016 -0.00009 -2.15672 D20 2.15619 0.00000 -0.00009 0.00002 -0.00007 2.15612 D21 -0.00022 0.00000 -0.00001 -0.00007 -0.00008 -0.00030 D22 0.98500 0.00000 0.00008 -0.00015 -0.00007 0.98494 D23 -0.98535 0.00000 -0.00009 0.00004 -0.00005 -0.98541 D24 3.14142 0.00000 -0.00001 -0.00006 -0.00006 3.14136 D25 0.00030 0.00000 0.00001 0.00010 0.00011 0.00041 D26 -2.14234 0.00000 0.00016 -0.00012 0.00004 -2.14231 D27 2.14295 0.00001 -0.00013 0.00033 0.00020 2.14315 D28 2.14296 0.00001 -0.00014 0.00033 0.00019 2.14315 D29 0.00031 0.00000 0.00001 0.00011 0.00012 0.00043 D30 -1.99758 0.00001 -0.00028 0.00056 0.00028 -1.99730 D31 -2.14234 0.00000 0.00016 -0.00012 0.00004 -2.14230 D32 1.99820 -0.00001 0.00030 -0.00035 -0.00004 1.99816 D33 0.00031 0.00000 0.00001 0.00011 0.00012 0.00043 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.000544 0.001800 YES RMS Displacement 0.000140 0.001200 YES Predicted change in Energy=-1.194211D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4672 -DE/DX = -0.0001 ! ! R2 R(1,4) 1.3396 -DE/DX = 0.0001 ! ! R3 R(1,5) 1.0876 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3396 -DE/DX = 0.0001 ! ! R5 R(2,6) 1.0876 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0887 -DE/DX = 0.0 ! ! R7 R(3,12) 1.511 -DE/DX = -0.0001 ! ! R8 R(4,8) 1.0887 -DE/DX = 0.0 ! ! R9 R(4,9) 1.511 -DE/DX = -0.0001 ! ! R10 R(9,10) 1.0994 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0994 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5605 -DE/DX = 0.0001 ! ! R13 R(12,13) 1.0994 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0994 -DE/DX = 0.0 ! ! A1 A(2,1,4) 121.3398 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.3109 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.3493 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.3397 -DE/DX = 0.0 ! ! A5 A(1,2,6) 118.311 -DE/DX = 0.0 ! ! A6 A(3,2,6) 120.3493 -DE/DX = 0.0 ! ! A7 A(2,3,7) 120.3308 -DE/DX = 0.0 ! ! A8 A(2,3,12) 123.177 -DE/DX = 0.0 ! ! A9 A(7,3,12) 116.4922 -DE/DX = 0.0 ! ! A10 A(1,4,8) 120.3307 -DE/DX = 0.0 ! ! A11 A(1,4,9) 123.177 -DE/DX = 0.0 ! ! A12 A(8,4,9) 116.4923 -DE/DX = 0.0 ! ! A13 A(4,9,10) 108.3003 -DE/DX = 0.0 ! ! A14 A(4,9,11) 108.2994 -DE/DX = 0.0 ! ! A15 A(4,9,12) 115.4833 -DE/DX = 0.0 ! ! A16 A(10,9,11) 104.6001 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.7922 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.7928 -DE/DX = 0.0 ! ! A19 A(3,12,9) 115.4833 -DE/DX = 0.0 ! ! A20 A(3,12,13) 108.2994 -DE/DX = 0.0 ! ! A21 A(3,12,14) 108.3002 -DE/DX = 0.0 ! ! A22 A(9,12,13) 109.7929 -DE/DX = 0.0 ! ! A23 A(9,12,14) 109.7921 -DE/DX = 0.0 ! ! A24 A(13,12,14) 104.6003 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 0.0053 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) -179.9958 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) -179.9955 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 0.0034 -DE/DX = 0.0 ! ! D5 D(2,1,4,8) 179.9985 -DE/DX = 0.0 ! ! D6 D(2,1,4,9) 0.0014 -DE/DX = 0.0 ! ! D7 D(5,1,4,8) -0.0007 -DE/DX = 0.0 ! ! D8 D(5,1,4,9) -179.9979 -DE/DX = 0.0 ! ! D9 D(1,2,3,7) 179.9981 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) 0.0009 -DE/DX = 0.0 ! ! D11 D(6,2,3,7) -0.0008 -DE/DX = 0.0 ! ! D12 D(6,2,3,12) -179.998 -DE/DX = 0.0 ! ! D13 D(2,3,12,9) -0.0123 -DE/DX = 0.0 ! ! D14 D(2,3,12,13) 123.5413 -DE/DX = 0.0 ! ! D15 D(2,3,12,14) -123.5655 -DE/DX = 0.0 ! ! D16 D(7,3,12,9) 179.9904 -DE/DX = 0.0 ! ! D17 D(7,3,12,13) -56.4561 -DE/DX = 0.0 ! ! D18 D(7,3,12,14) 56.4372 -DE/DX = 0.0 ! ! D19 D(1,4,9,10) -123.5661 -DE/DX = 0.0 ! ! D20 D(1,4,9,11) 123.5407 -DE/DX = 0.0 ! ! D21 D(1,4,9,12) -0.0127 -DE/DX = 0.0 ! ! D22 D(8,4,9,10) 56.4366 -DE/DX = 0.0 ! ! D23 D(8,4,9,11) -56.4566 -DE/DX = 0.0 ! ! D24 D(8,4,9,12) 179.99 -DE/DX = 0.0 ! ! D25 D(4,9,12,3) 0.0172 -DE/DX = 0.0 ! ! D26 D(4,9,12,13) -122.7472 -DE/DX = 0.0 ! ! D27 D(4,9,12,14) 122.7821 -DE/DX = 0.0 ! ! D28 D(10,9,12,3) 122.7823 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) 0.0179 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) -114.4529 -DE/DX = 0.0 ! ! D31 D(11,9,12,3) -122.7471 -DE/DX = 0.0 ! ! D32 D(11,9,12,13) 114.4885 -DE/DX = 0.0 ! ! D33 D(11,9,12,14) 0.0178 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.278530 -0.736254 -0.000060 2 6 0 -1.281510 0.730980 0.000051 3 6 0 -0.138812 1.430021 0.000054 4 6 0 -0.133001 -1.430649 -0.000057 5 1 0 -2.234951 -1.253978 -0.000134 6 1 0 -2.240026 1.244816 0.000113 7 1 0 -0.160191 2.518498 0.000107 8 1 0 -0.149962 -2.519204 -0.000116 9 6 0 1.229643 -0.777791 0.000090 10 1 0 1.790368 -1.149005 -0.869639 11 1 0 1.790082 -1.148835 0.870078 12 6 0 1.226474 0.782701 -0.000073 13 1 0 1.785414 1.156020 -0.870053 14 1 0 1.785671 1.156188 0.869666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467236 0.000000 3 C 2.447796 1.339559 0.000000 4 C 1.339560 2.447798 2.860676 0.000000 5 H 1.087556 2.202068 3.405532 2.109361 0.000000 6 H 2.202070 1.087557 2.109361 3.405535 2.498799 7 H 3.441524 2.110113 1.088687 3.949241 4.305368 8 H 2.110113 3.441525 3.949241 1.088686 2.438847 9 C 2.508517 2.929553 2.597518 1.510968 3.497165 10 H 3.216313 3.705015 3.336087 2.129518 4.119496 11 H 3.216169 3.704771 3.335876 2.129508 4.119370 12 C 2.929551 2.508517 1.510969 2.597517 4.016157 13 H 3.704773 3.216172 2.129508 3.335876 4.767408 14 H 3.705009 3.216308 2.129517 3.336083 4.767688 6 7 8 9 10 6 H 0.000000 7 H 2.438848 0.000000 8 H 4.305370 5.037712 0.000000 9 C 4.016160 3.577311 2.221673 0.000000 10 H 4.767696 4.244021 2.529505 1.099382 0.000000 11 H 4.767408 4.243789 2.529608 1.099384 1.739717 12 C 3.497166 2.221673 3.577311 1.560495 2.192170 13 H 4.119374 2.529605 4.243789 2.192180 2.305031 14 H 4.119492 2.529506 4.244020 2.192169 2.887753 11 12 13 14 11 H 0.000000 12 C 2.192179 0.000000 13 H 2.887982 1.099384 0.000000 14 H 2.305028 1.099382 1.739719 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 1.282547 0.733654 -0.000061 2 6 0 1.282589 -0.733582 0.000050 3 6 0 0.138494 -1.430334 0.000053 4 6 0 0.138410 1.430342 -0.000058 5 1 0 2.240002 1.249463 -0.000135 6 1 0 2.240075 -1.249336 0.000112 7 1 0 0.157694 -2.518851 0.000106 8 1 0 0.157550 2.518860 -0.000117 9 6 0 -1.225538 0.780213 0.000089 10 1 0 -1.785519 1.152549 -0.869640 11 1 0 -1.785233 1.152378 0.870077 12 6 0 -1.225493 -0.780282 -0.000074 13 1 0 -1.785179 -1.152482 -0.870054 14 1 0 -1.785437 -1.152649 0.869665 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0053183 4.9556068 2.5673428 ********************************************************************** 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 -- -10.18742 -10.18725 -10.18047 -10.18047 -10.17664 Alpha occ. eigenvalues -- -10.17632 -0.82539 -0.73615 -0.73512 -0.61666 Alpha occ. eigenvalues -- -0.58309 -0.49759 -0.46820 -0.44957 -0.41835 Alpha occ. eigenvalues -- -0.40741 -0.38127 -0.36214 -0.32709 -0.31682 Alpha occ. eigenvalues -- -0.30190 -0.20104 Alpha virt. eigenvalues -- -0.01512 0.09142 0.10790 0.12717 0.13234 Alpha virt. eigenvalues -- 0.14660 0.16629 0.16930 0.19671 0.23046 Alpha virt. eigenvalues -- 0.23484 0.25181 0.27225 0.34409 0.45215 Alpha virt. eigenvalues -- 0.48773 0.51849 0.53571 0.54085 0.58498 Alpha virt. eigenvalues -- 0.59451 0.61455 0.63037 0.63670 0.64459 Alpha virt. eigenvalues -- 0.66692 0.68679 0.70966 0.71270 0.76884 Alpha virt. eigenvalues -- 0.84885 0.85093 0.86173 0.87787 0.88193 Alpha virt. eigenvalues -- 0.91192 0.92532 0.93484 0.93830 0.95111 Alpha virt. eigenvalues -- 0.97223 1.07070 1.12596 1.18346 1.21302 Alpha virt. eigenvalues -- 1.27399 1.34123 1.46808 1.47629 1.50815 Alpha virt. eigenvalues -- 1.51657 1.69096 1.70329 1.82005 1.84328 Alpha virt. eigenvalues -- 1.87773 1.89314 1.90650 2.00472 2.00656 Alpha virt. eigenvalues -- 2.01311 2.11768 2.14832 2.20304 2.21619 Alpha virt. eigenvalues -- 2.23165 2.33558 2.35157 2.44279 2.49119 Alpha virt. eigenvalues -- 2.54538 2.59223 2.63785 2.66352 2.69063 Alpha virt. eigenvalues -- 2.72073 2.98108 3.22042 4.07853 4.16274 Alpha virt. eigenvalues -- 4.17524 4.34684 4.40341 4.66773 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.826968 0.418838 -0.030216 0.677132 0.362070 -0.049076 2 C 0.418838 4.826968 0.677132 -0.030216 -0.049076 0.362070 3 C -0.030216 0.677132 4.899041 -0.029682 0.006266 -0.051083 4 C 0.677132 -0.030216 -0.029682 4.899041 -0.051083 0.006266 5 H 0.362070 -0.049076 0.006266 -0.051083 0.619946 -0.005896 6 H -0.049076 0.362070 -0.051083 0.006266 -0.005896 0.619946 7 H 0.005726 -0.036252 0.359981 0.000067 -0.000156 -0.008819 8 H -0.036252 0.005726 0.000067 0.359981 -0.008819 -0.000156 9 C -0.023988 -0.032058 -0.026124 0.371688 0.006708 -0.000128 10 H -0.001530 0.001409 0.001560 -0.033729 -0.000178 0.000012 11 H -0.001535 0.001410 0.001559 -0.033733 -0.000179 0.000012 12 C -0.032058 -0.023988 0.371688 -0.026124 -0.000127 0.006708 13 H 0.001410 -0.001535 -0.033733 0.001559 0.000012 -0.000179 14 H 0.001409 -0.001530 -0.033729 0.001560 0.000012 -0.000178 7 8 9 10 11 12 1 C 0.005726 -0.036252 -0.023988 -0.001530 -0.001535 -0.032058 2 C -0.036252 0.005726 -0.032058 0.001409 0.001410 -0.023988 3 C 0.359981 0.000067 -0.026124 0.001560 0.001559 0.371688 4 C 0.000067 0.359981 0.371688 -0.033729 -0.033733 -0.026124 5 H -0.000156 -0.008819 0.006708 -0.000178 -0.000179 -0.000127 6 H -0.008819 -0.000156 -0.000128 0.000012 0.000012 0.006708 7 H 0.608617 0.000008 0.004236 -0.000126 -0.000126 -0.054511 8 H 0.000008 0.608617 -0.054511 -0.000517 -0.000514 0.004236 9 C 0.004236 -0.054511 5.051476 0.366625 0.366624 0.340490 10 H -0.000126 -0.000517 0.366625 0.597645 -0.042279 -0.030794 11 H -0.000126 -0.000514 0.366624 -0.042279 0.597648 -0.030795 12 C -0.054511 0.004236 0.340490 -0.030794 -0.030795 5.051475 13 H -0.000514 -0.000126 -0.030795 -0.011782 0.004594 0.366624 14 H -0.000517 -0.000126 -0.030794 0.004592 -0.011782 0.366626 13 14 1 C 0.001410 0.001409 2 C -0.001535 -0.001530 3 C -0.033733 -0.033729 4 C 0.001559 0.001560 5 H 0.000012 0.000012 6 H -0.000179 -0.000178 7 H -0.000514 -0.000517 8 H -0.000126 -0.000126 9 C -0.030795 -0.030794 10 H -0.011782 0.004592 11 H 0.004594 -0.011782 12 C 0.366624 0.366626 13 H 0.597647 -0.042278 14 H -0.042278 0.597645 Mulliken charges: 1 1 C -0.118899 2 C -0.118898 3 C -0.112727 4 C -0.112727 5 H 0.120501 6 H 0.120501 7 H 0.122386 8 H 0.122386 9 C -0.309450 10 H 0.149092 11 H 0.149097 12 C -0.309450 13 H 0.149097 14 H 0.149092 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001602 2 C 0.001603 3 C 0.009658 4 C 0.009659 9 C -0.011261 12 C -0.011261 Electronic spatial extent (au): = 519.9650 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5480 Y= 0.0000 Z= 0.0000 Tot= 0.5480 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1310 YY= -34.4948 ZZ= -38.5448 XY= 0.0000 XZ= 0.0000 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5926 YY= 1.2287 ZZ= -2.8213 XY= 0.0000 XZ= 0.0000 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.0793 YYY= 0.0000 ZZZ= 0.0001 XYY= -0.1029 XXY= 0.0001 XXZ= -0.0001 XZZ= -3.7756 YZZ= -0.0001 YYZ= 0.0000 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -320.6042 YYYY= -307.5748 ZZZZ= -53.1017 XXXY= 0.0000 XXXZ= 0.0007 YYYX= -0.0003 YYYZ= 0.0002 ZZZX= 0.0007 ZZZY= 0.0035 XXYY= -106.5958 XXZZ= -64.2163 YYZZ= -67.0449 XXYZ= -0.0008 YYXZ= 0.0002 ZZXY= 0.0001 N-N= 2.170783194770D+02 E-N=-9.739507409161D+02 KE= 2.310633909753D+02 1|1| IMPERIAL COLLEGE-CHWS-280|FOpt|RB3LYP|6-31G(d)|C6H8|EB1613|22-Nov -2016|0||# opt b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafin e||Title Card Required||0,1|C,-1.2785300981,-0.7362536056,-0.000060334 9|C,-1.2815103407,0.7309795982,0.0000505636|C,-0.1388117069,1.43002103 87,0.0000542312|C,-0.1330012731,-1.4306493871,-0.0000566194|H,-2.23495 07171,-1.2539775841,-0.0001336544|H,-2.2400261137,1.2448158813,0.00011 27569|H,-0.1601914372,2.5184976258,0.0001066291|H,-0.1499620426,-2.519 2037194,-0.0001160109|C,1.229642967,-0.7777907282,0.0000896361|H,1.790 368297,-1.1490049179,-0.8696386483|H,1.7900818123,-1.1488350893,0.8700 78268|C,1.2264737402,0.7827012196,-0.0000734079|H,1.7854136536,1.15602 04943,-0.8700530294|H,1.7856712594,1.1561881736,0.86966562||Version=EM 64W-G09RevD.01|State=1-A|HF=-233.4158793|RMSD=3.594e-009|RMSF=6.540e-0 05|Dipole=0.2156116,0.0004381,0.0000009|Quadrupole=1.1840401,0.9135312 ,-2.0975712,0.0005464,0.0000182,0.0001233|PG=C01 [X(C6H8)]||@ Luck is a matter of preparation meeting opportunity. -- Oprah Winfrey Job cpu time: 0 days 0 hours 1 minutes 24.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 22 10:48:48 2016.