Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5496. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 28-Jan-2015 ****************************************** %NoSave %chk=\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Opt Anti 4.chk %rwf=Opt Anti 4.rwf Default route: MaxDisk=10GB --------------------------------- # opt rhf/3-21g geom=connectivity --------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=1,116=1/1,2,3; 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; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=1,16=1,25=1,30=1,71=1,116=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 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; ---------- Opt Anti 4 ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.41072 1.92014 0.00002 H -1.06226 2.02325 -0.85105 C -0.40065 2.87215 0.90926 H 0.22156 2.83765 1.78216 H -1.02676 3.73865 0.81257 C 0.41072 0.64823 0.00004 H 1.05945 0.66116 -0.87173 H 1.05942 0.66118 0.87184 C -0.41072 -0.64823 0.00004 H -1.05942 -0.66118 0.87184 H -1.05945 -0.66116 -0.87173 C 0.41072 -1.92014 0.00002 H -0.17604 -2.82301 0.00003 C 1.72359 -2.01773 -0.00005 H 2.37142 -1.16298 -0.00009 H 2.20899 -2.97511 -0.00011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0768 estimate D2E/DX2 ! ! R2 R(1,3) 1.3165 estimate D2E/DX2 ! ! R3 R(1,6) 1.5141 estimate D2E/DX2 ! ! R4 R(3,4) 1.0725 estimate D2E/DX2 ! ! R5 R(3,5) 1.0734 estimate D2E/DX2 ! ! R6 R(6,7) 1.0867 estimate D2E/DX2 ! ! R7 R(6,8) 1.0867 estimate D2E/DX2 ! ! R8 R(6,9) 1.5348 estimate D2E/DX2 ! ! R9 R(9,10) 1.0867 estimate D2E/DX2 ! ! R10 R(9,11) 1.0867 estimate D2E/DX2 ! ! R11 R(9,12) 1.5141 estimate D2E/DX2 ! ! R12 R(12,13) 1.0768 estimate D2E/DX2 ! ! R13 R(12,14) 1.3165 estimate D2E/DX2 ! ! R14 R(14,15) 1.0725 estimate D2E/DX2 ! ! R15 R(14,16) 1.0734 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.7678 estimate D2E/DX2 ! ! A2 A(2,1,6) 114.1253 estimate D2E/DX2 ! ! A3 A(3,1,6) 127.1069 estimate D2E/DX2 ! ! A4 A(1,3,4) 122.9079 estimate D2E/DX2 ! ! A5 A(1,3,5) 121.1365 estimate D2E/DX2 ! ! A6 A(4,3,5) 115.9557 estimate D2E/DX2 ! ! A7 A(1,6,7) 108.2919 estimate D2E/DX2 ! ! A8 A(1,6,8) 108.2918 estimate D2E/DX2 ! ! A9 A(1,6,9) 114.7862 estimate D2E/DX2 ! ! A10 A(7,6,8) 106.6807 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.241 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.2411 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.2411 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.241 estimate D2E/DX2 ! ! A15 A(6,9,12) 114.7862 estimate D2E/DX2 ! ! A16 A(10,9,11) 106.6807 estimate D2E/DX2 ! ! A17 A(10,9,12) 108.2918 estimate D2E/DX2 ! ! A18 A(11,9,12) 108.2919 estimate D2E/DX2 ! ! A19 A(9,12,13) 114.1253 estimate D2E/DX2 ! ! A20 A(9,12,14) 127.1069 estimate D2E/DX2 ! ! A21 A(13,12,14) 118.7678 estimate D2E/DX2 ! ! A22 A(12,14,15) 122.9079 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.1365 estimate D2E/DX2 ! ! A24 A(15,14,16) 115.9557 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 179.9989 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 0.0009 estimate D2E/DX2 ! ! D3 D(6,1,3,4) 0.0005 estimate D2E/DX2 ! ! D4 D(6,1,3,5) -179.9975 estimate D2E/DX2 ! ! D5 D(2,1,6,7) 62.3415 estimate D2E/DX2 ! ! D6 D(2,1,6,8) 177.6615 estimate D2E/DX2 ! ! D7 D(2,1,6,9) -59.9985 estimate D2E/DX2 ! ! D8 D(3,1,6,7) -117.66 estimate D2E/DX2 ! ! D9 D(3,1,6,8) -2.34 estimate D2E/DX2 ! ! D10 D(3,1,6,9) 120.0 estimate D2E/DX2 ! ! D11 D(1,6,9,10) -58.1769 estimate D2E/DX2 ! ! D12 D(1,6,9,11) 58.172 estimate D2E/DX2 ! ! D13 D(1,6,9,12) 179.9976 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 179.9976 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -63.6535 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 58.172 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 63.6487 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 179.9976 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -58.1769 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 179.9993 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -0.0023 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 57.6592 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -122.3423 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -57.6608 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 122.3377 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 0.0005 estimate D2E/DX2 ! ! D27 D(9,12,14,16) -179.9975 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 179.9989 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.0009 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.410718 1.920135 0.000015 2 1 0 -1.062263 2.023251 -0.851054 3 6 0 -0.400646 2.872148 0.909261 4 1 0 0.221561 2.837648 1.782159 5 1 0 -1.026760 3.738653 0.812566 6 6 0 0.410718 0.648234 0.000045 7 1 0 1.059455 0.661158 -0.871725 8 1 0 1.059423 0.661179 0.871835 9 6 0 -0.410718 -0.648234 0.000045 10 1 0 -1.059423 -0.661179 0.871835 11 1 0 -1.059455 -0.661158 -0.871725 12 6 0 0.410718 -1.920135 0.000015 13 1 0 -0.176041 -2.823008 0.000028 14 6 0 1.723589 -2.017727 -0.000051 15 1 0 2.371420 -1.162976 -0.000086 16 1 0 2.208988 -2.975113 -0.000106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076784 0.000000 3 C 1.316494 2.063267 0.000000 4 H 2.101819 3.040602 1.072513 0.000000 5 H 2.084887 2.389874 1.073405 1.819402 0.000000 6 C 1.514096 2.187398 2.535897 2.829354 3.503886 7 H 2.122819 2.521391 3.192535 3.533027 4.081679 8 H 2.122817 3.053710 2.649827 2.503541 3.718402 9 C 2.568370 2.878492 3.635913 3.965739 4.503830 10 H 2.800727 3.189753 3.594411 3.835545 4.400353 11 H 2.800690 2.684490 4.011258 4.574467 4.711289 12 C 3.927140 4.294681 4.944796 5.084124 5.894783 13 H 4.748945 4.999596 5.771650 5.947866 6.666283 14 C 4.479065 4.981434 5.408336 5.385817 6.431227 15 H 4.152813 4.760921 4.979305 4.878860 6.019467 16 H 5.552144 6.033974 6.467425 6.396446 7.497009 6 7 8 9 10 6 C 0.000000 7 H 1.086742 0.000000 8 H 1.086741 1.743561 0.000000 9 C 1.534792 2.153113 2.153114 0.000000 10 H 2.153114 3.046018 2.497627 1.086741 0.000000 11 H 2.153113 2.497658 3.046018 1.086742 1.743561 12 C 2.568370 2.800690 2.800727 1.514096 2.122817 13 H 3.520484 3.798133 3.798155 2.187398 2.492772 14 C 2.971697 2.894359 2.894450 2.535897 3.216452 15 H 2.669239 2.410077 2.410212 2.829354 3.575294 16 H 4.045049 3.911983 3.912084 3.503886 4.098424 11 12 13 14 15 11 H 0.000000 12 C 2.122819 0.000000 13 H 2.492783 1.076784 0.000000 14 C 3.216431 1.316494 2.063267 0.000000 15 H 3.575259 2.101819 3.040602 1.072513 0.000000 16 H 4.098393 2.084887 2.389874 1.073405 1.819402 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -1.851061 0.149412 0.356520 2 1 0 -2.043844 0.916388 1.087305 3 6 0 -2.856996 -0.316192 -0.353736 4 1 0 -2.740582 -1.079081 -1.098540 5 1 0 -3.854180 0.055687 -0.213992 6 6 0 -0.399893 -0.274226 0.272090 7 1 0 -0.111731 -0.697233 1.230754 8 1 0 -0.320200 -1.074641 -0.458657 9 6 0 0.577743 0.849051 -0.099483 10 1 0 0.289608 1.272030 -1.058166 11 1 0 0.498018 1.649485 0.631242 12 6 0 2.028918 0.425426 -0.183857 13 1 0 2.705305 1.221468 -0.445167 14 6 0 2.518200 -0.778811 0.024884 15 1 0 1.905789 -1.618995 0.288185 16 1 0 3.570343 -0.973068 -0.061475 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4671575 1.5221571 1.4227911 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.6805666209 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.04D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4722595. 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(RHF) = -231.689896878 A.U. after 12 cycles NFock= 12 Conv=0.30D-08 -V/T= 2.0018 ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17478 -11.17360 -11.17055 -11.16724 -11.15825 Alpha occ. eigenvalues -- -11.15656 -1.09948 -1.05198 -0.97588 -0.87939 Alpha occ. eigenvalues -- -0.76306 -0.74028 -0.65586 -0.64174 -0.60245 Alpha occ. eigenvalues -- -0.59658 -0.56607 -0.50858 -0.50446 -0.48008 Alpha occ. eigenvalues -- -0.46401 -0.36418 -0.36115 Alpha virt. eigenvalues -- 0.18979 0.19448 0.27752 0.29546 0.30321 Alpha virt. eigenvalues -- 0.31732 0.33146 0.34579 0.36683 0.37731 Alpha virt. eigenvalues -- 0.38554 0.40484 0.42775 0.51705 0.52395 Alpha virt. eigenvalues -- 0.60632 0.61297 0.86980 0.89604 0.92690 Alpha virt. eigenvalues -- 0.96653 0.97946 0.99221 1.03219 1.07181 Alpha virt. eigenvalues -- 1.07556 1.10150 1.11974 1.12647 1.13298 Alpha virt. eigenvalues -- 1.17603 1.20737 1.29210 1.33205 1.33708 Alpha virt. eigenvalues -- 1.36205 1.39010 1.39876 1.41275 1.43700 Alpha virt. eigenvalues -- 1.44821 1.50864 1.61202 1.62489 1.67132 Alpha virt. eigenvalues -- 1.73238 1.76175 1.99775 2.06864 2.21922 Alpha virt. eigenvalues -- 2.62689 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.241738 0.397946 0.551742 -0.052358 -0.052559 0.279539 2 H 0.397946 0.469705 -0.044068 0.002389 -0.002463 -0.043632 3 C 0.551742 -0.044068 5.190832 0.397702 0.396706 -0.071834 4 H -0.052358 0.002389 0.397702 0.467218 -0.022085 -0.001509 5 H -0.052559 -0.002463 0.396706 -0.022085 0.467236 0.002543 6 C 0.279539 -0.043632 -0.071834 -0.001509 0.002543 5.441302 7 H -0.048774 -0.000516 0.000496 0.000055 -0.000066 0.385545 8 H -0.051482 0.002519 0.001583 0.002213 0.000046 0.389828 9 C -0.072395 -0.000112 0.000923 0.000024 -0.000059 0.243559 10 H 0.000215 0.000171 0.000556 0.000034 -0.000007 -0.043244 11 H -0.000198 0.001595 0.000122 0.000003 0.000000 -0.045429 12 C 0.003409 -0.000040 -0.000028 -0.000002 0.000000 -0.067932 13 H -0.000031 0.000000 0.000000 0.000000 0.000000 0.002304 14 C 0.000001 -0.000001 0.000001 0.000000 0.000000 -0.005354 15 H 0.000028 0.000000 0.000000 0.000000 0.000000 0.000921 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000052 7 8 9 10 11 12 1 C -0.048774 -0.051482 -0.072395 0.000215 -0.000198 0.003409 2 H -0.000516 0.002519 -0.000112 0.000171 0.001595 -0.000040 3 C 0.000496 0.001583 0.000923 0.000556 0.000122 -0.000028 4 H 0.000055 0.002213 0.000024 0.000034 0.000003 -0.000002 5 H -0.000066 0.000046 -0.000059 -0.000007 0.000000 0.000000 6 C 0.385545 0.389828 0.243559 -0.043244 -0.045429 -0.067932 7 H 0.508999 -0.025816 -0.049425 0.003378 -0.002216 0.000229 8 H -0.025816 0.502422 -0.043990 -0.002097 0.003261 -0.000522 9 C -0.049425 -0.043990 5.444556 0.382288 0.384065 0.272196 10 H 0.003378 -0.002097 0.382288 0.503291 -0.027502 -0.047837 11 H -0.002216 0.003261 0.384065 -0.027502 0.515054 -0.049088 12 C 0.000229 -0.000522 0.272196 -0.047837 -0.049088 5.242268 13 H -0.000010 0.000001 -0.041900 -0.000739 -0.000776 0.404223 14 C 0.000868 0.000927 -0.070080 0.000955 0.001065 0.546247 15 H 0.000544 0.000500 -0.002948 0.000057 0.000054 -0.050773 16 H -0.000017 -0.000016 0.002523 -0.000050 -0.000052 -0.051238 13 14 15 16 1 C -0.000031 0.000001 0.000028 0.000000 2 H 0.000000 -0.000001 0.000000 0.000000 3 C 0.000000 0.000001 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.002304 -0.005354 0.000921 0.000052 7 H -0.000010 0.000868 0.000544 -0.000017 8 H 0.000001 0.000927 0.000500 -0.000016 9 C -0.041900 -0.070080 -0.002948 0.002523 10 H -0.000739 0.000955 0.000057 -0.000050 11 H -0.000776 0.001065 0.000054 -0.000052 12 C 0.404223 0.546247 -0.050773 -0.051238 13 H 0.461139 -0.044538 0.002223 -0.002735 14 C -0.044538 5.208577 0.398724 0.397327 15 H 0.002223 0.398724 0.463360 -0.022171 16 H -0.002735 0.397327 -0.022171 0.464879 Mulliken charges: 1 1 C -0.196820 2 H 0.216506 3 C -0.424736 4 H 0.206316 5 H 0.210708 6 C -0.466659 7 H 0.226727 8 H 0.220622 9 C -0.449224 10 H 0.230531 11 H 0.220043 12 C -0.201112 13 H 0.220839 14 C -0.434718 15 H 0.209481 16 H 0.211498 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.019686 3 C -0.007712 6 C -0.019309 9 C 0.001349 12 C 0.019726 14 C -0.013740 Electronic spatial extent (au): = 863.0601 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0657 Y= 0.2833 Z= 0.0372 Tot= 0.2932 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.1697 YY= -37.9160 ZZ= -40.5458 XY= -0.0366 XZ= -0.0387 YZ= 0.8058 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7075 YY= 0.9612 ZZ= -1.6687 XY= -0.0366 XZ= -0.0387 YZ= 0.8058 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0421 YYY= -0.0786 ZZZ= 0.5448 XYY= 3.8566 XXY= 1.6505 XXZ= -3.7177 XZZ= -3.3294 YZZ= 0.7502 YYZ= -0.0244 XYZ= -5.3118 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -903.4397 YYYY= -147.1230 ZZZZ= -78.2646 XXXY= -10.5223 XXXZ= 0.3671 YYYX= -0.1583 YYYZ= 1.7841 ZZZX= 0.8059 ZZZY= 1.2536 XXYY= -184.1184 XXZZ= -189.0591 YYZZ= -35.8450 XXYZ= 6.1790 YYXZ= 1.3291 ZZXY= 2.3246 N-N= 2.146805666209D+02 E-N=-9.674996230480D+02 KE= 2.312711369337D+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 -0.007351318 -0.006099304 -0.005146309 2 1 -0.001024137 0.001035091 -0.000569290 3 6 0.000634684 -0.002071152 -0.000360336 4 1 0.001355070 -0.001589288 0.000874952 5 1 0.000314660 0.000277705 -0.000212329 6 6 0.012881007 0.009114797 0.008051391 7 1 -0.001005401 -0.001084083 -0.000954574 8 1 -0.000285585 -0.001506516 -0.000561291 9 6 -0.004114342 0.000924464 -0.000107169 10 1 -0.000351995 0.000850916 -0.000232620 11 1 -0.001072252 -0.000137029 -0.000282473 12 6 0.000255944 -0.000071207 -0.000573231 13 1 -0.000123013 0.000099892 0.000053494 14 6 -0.000015039 0.000254702 -0.000021400 15 1 -0.000044482 0.000027165 0.000002472 16 1 -0.000053801 -0.000026152 0.000038715 ------------------------------------------------------------------- Cartesian Forces: Max 0.012881007 RMS 0.003130417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012659431 RMS 0.002397056 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00306 0.00579 0.00579 0.01676 0.01676 Eigenvalues --- 0.03193 0.03193 0.03193 0.03193 0.03841 Eigenvalues --- 0.03841 0.05319 0.05319 0.09706 0.09706 Eigenvalues --- 0.13056 0.13056 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21989 0.21989 Eigenvalues --- 0.22000 0.22000 0.28985 0.30942 0.30942 Eigenvalues --- 0.35192 0.35192 0.35192 0.35192 0.36386 Eigenvalues --- 0.36386 0.36803 0.36803 0.36914 0.36914 Eigenvalues --- 0.62813 0.62813 RFO step: Lambda=-1.98898231D-03 EMin= 3.05712891D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03902644 RMS(Int)= 0.00057589 Iteration 2 RMS(Cart)= 0.00113768 RMS(Int)= 0.00019552 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00019552 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03483 0.00117 0.00000 0.00319 0.00319 2.03802 R2 2.48781 -0.00222 0.00000 -0.00352 -0.00352 2.48429 R3 2.86123 -0.00380 0.00000 -0.01221 -0.01221 2.84902 R4 2.02676 0.00155 0.00000 0.00417 0.00417 2.03093 R5 2.02844 0.00006 0.00000 0.00016 0.00016 2.02860 R6 2.05365 0.00015 0.00000 0.00043 0.00043 2.05408 R7 2.05364 -0.00064 0.00000 -0.00180 -0.00180 2.05184 R8 2.90034 0.00133 0.00000 0.00456 0.00456 2.90489 R9 2.05364 0.00001 0.00000 0.00004 0.00004 2.05368 R10 2.05365 0.00087 0.00000 0.00245 0.00245 2.05610 R11 2.86123 -0.00023 0.00000 -0.00073 -0.00073 2.86049 R12 2.03483 -0.00002 0.00000 -0.00005 -0.00005 2.03478 R13 2.48781 -0.00013 0.00000 -0.00021 -0.00021 2.48760 R14 2.02676 -0.00001 0.00000 -0.00001 -0.00001 2.02674 R15 2.02844 0.00000 0.00000 0.00000 0.00000 2.02844 A1 2.07289 0.00329 0.00000 0.01304 0.01303 2.08592 A2 1.99186 0.00540 0.00000 0.02608 0.02607 2.01794 A3 2.21843 -0.00868 0.00000 -0.03912 -0.03913 2.17931 A4 2.14515 -0.00224 0.00000 -0.01380 -0.01381 2.13134 A5 2.11423 0.00115 0.00000 0.00709 0.00708 2.12131 A6 2.02381 0.00109 0.00000 0.00671 0.00671 2.03051 A7 1.89005 0.00412 0.00000 0.01012 0.00905 1.89910 A8 1.89005 0.00534 0.00000 0.03335 0.03331 1.92336 A9 2.00340 -0.01266 0.00000 -0.06287 -0.06311 1.94029 A10 1.86193 -0.00105 0.00000 0.01687 0.01650 1.87843 A11 1.90661 0.00236 0.00000 -0.00300 -0.00349 1.90312 A12 1.90662 0.00261 0.00000 0.01115 0.01165 1.91827 A13 1.90662 -0.00061 0.00000 -0.00544 -0.00544 1.90118 A14 1.90661 0.00050 0.00000 0.00301 0.00301 1.90962 A15 2.00340 -0.00034 0.00000 -0.00039 -0.00039 2.00301 A16 1.86193 -0.00034 0.00000 -0.00537 -0.00537 1.85656 A17 1.89005 0.00088 0.00000 0.00753 0.00754 1.89758 A18 1.89005 -0.00009 0.00000 0.00028 0.00028 1.89033 A19 1.99186 -0.00001 0.00000 -0.00033 -0.00033 1.99153 A20 2.21843 -0.00029 0.00000 -0.00131 -0.00131 2.21712 A21 2.07289 0.00031 0.00000 0.00165 0.00165 2.07453 A22 2.14515 -0.00003 0.00000 -0.00018 -0.00018 2.14496 A23 2.11423 -0.00005 0.00000 -0.00028 -0.00028 2.11395 A24 2.02381 0.00008 0.00000 0.00047 0.00047 2.02427 D1 3.14157 -0.00010 0.00000 -0.00155 -0.00156 3.14002 D2 0.00002 -0.00034 0.00000 -0.00849 -0.00850 -0.00848 D3 0.00001 -0.00023 0.00000 -0.00840 -0.00839 -0.00839 D4 -3.14155 -0.00047 0.00000 -0.01534 -0.01533 3.12630 D5 1.08806 -0.00223 0.00000 -0.04448 -0.04462 1.04344 D6 3.10078 0.00148 0.00000 -0.00195 -0.00157 3.09921 D7 -1.04717 0.00025 0.00000 -0.00527 -0.00553 -1.05270 D8 -2.05356 -0.00211 0.00000 -0.03790 -0.03803 -2.09158 D9 -0.04084 0.00160 0.00000 0.00463 0.00503 -0.03581 D10 2.09440 0.00037 0.00000 0.00132 0.00107 2.09546 D11 -1.01538 -0.00038 0.00000 -0.02674 -0.02655 -1.04193 D12 1.01529 -0.00085 0.00000 -0.03454 -0.03436 0.98094 D13 3.14155 -0.00082 0.00000 -0.03216 -0.03197 3.10958 D14 3.14155 0.00128 0.00000 0.00619 0.00595 -3.13568 D15 -1.11096 0.00081 0.00000 -0.00162 -0.00185 -1.11282 D16 1.01529 0.00084 0.00000 0.00077 0.00054 1.01583 D17 1.11088 -0.00025 0.00000 -0.01863 -0.01858 1.09230 D18 3.14155 -0.00073 0.00000 -0.02643 -0.02638 3.11517 D19 -1.01538 -0.00070 0.00000 -0.02404 -0.02399 -1.03937 D20 3.14158 -0.00026 0.00000 -0.00422 -0.00422 3.13736 D21 -0.00004 -0.00023 0.00000 -0.00215 -0.00215 -0.00219 D22 1.00634 0.00009 0.00000 -0.00260 -0.00260 1.00374 D23 -2.13528 0.00013 0.00000 -0.00053 -0.00053 -2.13581 D24 -1.00637 0.00008 0.00000 -0.00037 -0.00037 -1.00674 D25 2.13520 0.00012 0.00000 0.00170 0.00170 2.13690 D26 0.00001 -0.00002 0.00000 -0.00102 -0.00102 -0.00101 D27 -3.14155 -0.00005 0.00000 -0.00207 -0.00207 3.13957 D28 3.14157 0.00002 0.00000 0.00114 0.00114 -3.14047 D29 0.00002 -0.00001 0.00000 0.00009 0.00009 0.00010 Item Value Threshold Converged? Maximum Force 0.012659 0.000450 NO RMS Force 0.002397 0.000300 NO Maximum Displacement 0.095572 0.001800 NO RMS Displacement 0.039333 0.001200 NO Predicted change in Energy=-1.008758D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.417334 1.896403 -0.020384 2 1 0 -1.064512 1.986219 -0.878406 3 6 0 -0.428064 2.835026 0.900009 4 1 0 0.198129 2.787246 1.772148 5 1 0 -1.062148 3.697111 0.815569 6 6 0 0.454467 0.666837 0.012710 7 1 0 1.094121 0.666980 -0.866124 8 1 0 1.097498 0.686587 0.887383 9 6 0 -0.393720 -0.615179 0.015425 10 1 0 -1.036771 -0.610605 0.891503 11 1 0 -1.053778 -0.613942 -0.849534 12 6 0 0.402693 -1.902389 0.003963 13 1 0 -0.201662 -2.793528 0.010137 14 6 0 1.713407 -2.023612 -0.010053 15 1 0 2.376352 -1.180558 -0.015856 16 1 0 2.181171 -2.989720 -0.015432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078475 0.000000 3 C 1.314630 2.070820 0.000000 4 H 2.094174 3.043245 1.074722 0.000000 5 H 2.087379 2.407635 1.073491 1.825157 0.000000 6 C 1.507635 2.200490 2.503438 2.767212 3.482422 7 H 2.123971 2.529869 3.183818 3.501258 4.081578 8 H 2.140656 3.079178 2.635012 2.450396 3.705736 9 C 2.511948 2.831284 3.561963 3.874643 4.436538 10 H 2.738673 3.142744 3.498996 3.721008 4.308459 11 H 2.719261 2.600344 3.917627 4.473094 4.621451 12 C 3.886368 4.248828 4.892459 5.016074 5.844558 13 H 4.694987 4.937611 5.702960 5.865966 6.596783 14 C 4.461690 4.954757 5.387065 5.349454 6.411866 15 H 4.156006 4.755209 4.982818 4.866732 6.025463 16 H 5.534116 6.003262 6.447775 6.364057 7.478194 6 7 8 9 10 6 C 0.000000 7 H 1.086971 0.000000 8 H 1.085786 1.753620 0.000000 9 C 1.537203 2.152842 2.163016 0.000000 10 H 2.151262 3.043383 2.497565 1.086761 0.000000 11 H 2.158394 2.500901 3.055527 1.088041 1.741124 12 C 2.569762 2.799425 2.822407 1.513708 2.128024 13 H 3.522022 3.797631 3.816881 2.186806 2.497873 14 C 2.970516 2.890616 2.920602 2.534623 3.220695 15 H 2.665957 2.404261 2.436707 2.827353 3.577367 16 H 4.043848 3.908556 3.937595 3.502778 4.103397 11 12 13 14 15 11 H 0.000000 12 C 2.123643 0.000000 13 H 2.493137 1.076760 0.000000 14 C 3.217019 1.316383 2.064139 0.000000 15 H 3.575173 2.101609 3.041135 1.072506 0.000000 16 H 4.099383 2.084622 2.391032 1.073404 1.819660 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -1.829330 0.148072 0.372919 2 1 0 -2.012724 0.903054 1.120901 3 6 0 -2.827204 -0.292551 -0.360804 4 1 0 -2.691634 -1.042560 -1.118521 5 1 0 -3.826767 0.076045 -0.228918 6 6 0 -0.403425 -0.329450 0.264605 7 1 0 -0.101779 -0.751872 1.219631 8 1 0 -0.326669 -1.114811 -0.481216 9 6 0 0.543645 0.827111 -0.093750 10 1 0 0.236822 1.251946 -1.045814 11 1 0 0.440670 1.620560 0.643588 12 6 0 2.005898 0.445556 -0.180600 13 1 0 2.659138 1.262480 -0.436186 14 6 0 2.527291 -0.746721 0.018122 15 1 0 1.937500 -1.605108 0.274222 16 1 0 3.584198 -0.911841 -0.070637 --------------------------------------------------------------------- Rotational constants (GHZ): 11.6023043 1.5429643 1.4448572 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.4307404717 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Opt Anti 4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 -0.008655 -0.000315 -0.002917 Ang= -1.05 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4722664. 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(RHF) = -231.690849066 A.U. after 11 cycles NFock= 11 Conv=0.29D-08 -V/T= 2.0017 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 0.000114739 0.000547022 -0.001229757 2 1 0.000839196 -0.000398527 0.000648418 3 6 -0.000760538 0.001892639 0.001053751 4 1 0.000141459 -0.000155741 -0.000374241 5 1 -0.000313061 -0.000102755 0.000735039 6 6 0.001862435 0.001852274 -0.000936544 7 1 -0.000094586 -0.000694362 0.000250369 8 1 -0.001418406 0.000253428 -0.000733939 9 6 0.000178524 -0.002952281 0.000347539 10 1 0.000181211 0.000140336 0.000070569 11 1 0.000287132 0.000479753 0.000035058 12 6 -0.001206103 -0.000745113 0.000151818 13 1 0.000206170 -0.000307269 -0.000010179 14 6 -0.000071819 0.000080641 0.000050502 15 1 0.000009684 0.000096636 0.000003280 16 1 0.000043963 0.000013318 -0.000061683 ------------------------------------------------------------------- Cartesian Forces: Max 0.002952281 RMS 0.000811339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002869631 RMS 0.000675343 Search for a local minimum. Step number 2 out of a maximum of 78 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= -9.52D-04 DEPred=-1.01D-03 R= 9.44D-01 TightC=F SS= 1.41D+00 RLast= 1.31D-01 DXNew= 5.0454D-01 3.9218D-01 Trust test= 9.44D-01 RLast= 1.31D-01 DXMaxT set to 3.92D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00307 0.00574 0.00580 0.01676 0.01680 Eigenvalues --- 0.03193 0.03193 0.03193 0.03228 0.03831 Eigenvalues --- 0.04332 0.05280 0.05401 0.08969 0.09684 Eigenvalues --- 0.12676 0.13092 0.15560 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16082 0.20173 0.21982 Eigenvalues --- 0.21997 0.23956 0.29486 0.30942 0.32050 Eigenvalues --- 0.35167 0.35192 0.35192 0.35405 0.36385 Eigenvalues --- 0.36669 0.36803 0.36803 0.36914 0.37087 Eigenvalues --- 0.62813 0.63633 RFO step: Lambda=-1.76313786D-04 EMin= 3.06734850D-03 Quartic linear search produced a step of -0.05397. Iteration 1 RMS(Cart)= 0.01950147 RMS(Int)= 0.00016260 Iteration 2 RMS(Cart)= 0.00026883 RMS(Int)= 0.00002173 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00002173 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03802 -0.00105 -0.00017 -0.00229 -0.00247 2.03556 R2 2.48429 0.00216 0.00019 0.00277 0.00296 2.48725 R3 2.84902 0.00142 0.00066 0.00265 0.00331 2.85233 R4 2.03093 -0.00021 -0.00023 0.00003 -0.00019 2.03074 R5 2.02860 0.00004 -0.00001 0.00014 0.00013 2.02873 R6 2.05408 -0.00026 -0.00002 -0.00063 -0.00066 2.05342 R7 2.05184 -0.00143 0.00010 -0.00409 -0.00399 2.04785 R8 2.90489 0.00287 -0.00025 0.01000 0.00976 2.91465 R9 2.05368 -0.00005 0.00000 -0.00013 -0.00013 2.05355 R10 2.05610 -0.00020 -0.00013 -0.00020 -0.00033 2.05577 R11 2.86049 0.00020 0.00004 0.00050 0.00054 2.86103 R12 2.03478 0.00014 0.00000 0.00035 0.00036 2.03514 R13 2.48760 -0.00004 0.00001 -0.00008 -0.00007 2.48753 R14 2.02674 0.00008 0.00000 0.00021 0.00021 2.02695 R15 2.02844 0.00001 0.00000 0.00002 0.00002 2.02846 A1 2.08592 0.00021 -0.00070 0.00343 0.00266 2.08859 A2 2.01794 -0.00062 -0.00141 0.00033 -0.00114 2.01679 A3 2.17931 0.00042 0.00211 -0.00364 -0.00160 2.17771 A4 2.13134 -0.00075 0.00075 -0.00635 -0.00562 2.12572 A5 2.12131 0.00088 -0.00038 0.00619 0.00579 2.12710 A6 2.03051 -0.00012 -0.00036 0.00022 -0.00016 2.03036 A7 1.89910 0.00049 -0.00049 0.01010 0.00968 1.90878 A8 1.92336 -0.00069 -0.00180 -0.00378 -0.00561 1.91775 A9 1.94029 0.00063 0.00341 -0.00662 -0.00322 1.93707 A10 1.87843 0.00030 -0.00089 0.00511 0.00425 1.88267 A11 1.90312 -0.00046 0.00019 -0.00024 -0.00002 1.90310 A12 1.91827 -0.00028 -0.00063 -0.00399 -0.00468 1.91358 A13 1.90118 -0.00063 0.00029 -0.00392 -0.00364 1.89754 A14 1.90962 -0.00097 -0.00016 -0.00547 -0.00564 1.90398 A15 2.00301 0.00196 0.00002 0.00885 0.00888 2.01189 A16 1.85656 0.00040 0.00029 -0.00051 -0.00024 1.85632 A17 1.89758 -0.00056 -0.00041 -0.00013 -0.00053 1.89705 A18 1.89033 -0.00029 -0.00002 0.00059 0.00058 1.89092 A19 1.99153 0.00069 0.00002 0.00347 0.00349 1.99502 A20 2.21712 -0.00068 0.00007 -0.00310 -0.00302 2.21410 A21 2.07453 -0.00001 -0.00009 -0.00038 -0.00047 2.07407 A22 2.14496 -0.00010 0.00001 -0.00063 -0.00062 2.14435 A23 2.11395 0.00010 0.00002 0.00054 0.00055 2.11450 A24 2.02427 0.00000 -0.00003 0.00009 0.00007 2.02434 D1 3.14002 -0.00002 0.00008 -0.00642 -0.00635 3.13367 D2 -0.00848 0.00034 0.00046 0.00344 0.00388 -0.00460 D3 -0.00839 0.00038 0.00045 0.01552 0.01598 0.00760 D4 3.12630 0.00075 0.00083 0.02537 0.02621 -3.13067 D5 1.04344 0.00002 0.00241 -0.01743 -0.01503 1.02842 D6 3.09921 0.00027 0.00008 -0.00742 -0.00737 3.09183 D7 -1.05270 -0.00012 0.00030 -0.01956 -0.01925 -1.07195 D8 -2.09158 -0.00038 0.00205 -0.03862 -0.03655 -2.12813 D9 -0.03581 -0.00012 -0.00027 -0.02860 -0.02889 -0.06471 D10 2.09546 -0.00052 -0.00006 -0.04075 -0.04077 2.05469 D11 -1.04193 0.00063 0.00143 0.00286 0.00426 -1.03767 D12 0.98094 0.00022 0.00185 -0.00296 -0.00111 0.97982 D13 3.10958 0.00047 0.00173 -0.00015 0.00156 3.11114 D14 -3.13568 -0.00008 -0.00032 -0.00540 -0.00572 -3.14140 D15 -1.11282 -0.00049 0.00010 -0.01122 -0.01109 -1.12391 D16 1.01583 -0.00023 -0.00003 -0.00840 -0.00842 1.00741 D17 1.09230 -0.00001 0.00100 -0.00913 -0.00813 1.08417 D18 3.11517 -0.00042 0.00142 -0.01494 -0.01350 3.10166 D19 -1.03937 -0.00016 0.00129 -0.01213 -0.01083 -1.05020 D20 3.13736 0.00010 0.00023 0.00115 0.00138 3.13874 D21 -0.00219 0.00007 0.00012 0.00010 0.00021 -0.00198 D22 1.00374 -0.00002 0.00014 0.00022 0.00036 1.00410 D23 -2.13581 -0.00004 0.00003 -0.00083 -0.00081 -2.13662 D24 -1.00674 -0.00004 0.00002 0.00058 0.00060 -1.00614 D25 2.13690 -0.00006 -0.00009 -0.00047 -0.00056 2.13634 D26 -0.00101 0.00002 0.00005 0.00064 0.00069 -0.00031 D27 3.13957 0.00007 0.00011 0.00197 0.00208 -3.14154 D28 -3.14047 -0.00001 -0.00006 -0.00046 -0.00052 -3.14099 D29 0.00010 0.00004 0.00000 0.00087 0.00086 0.00097 Item Value Threshold Converged? Maximum Force 0.002870 0.000450 NO RMS Force 0.000675 0.000300 NO Maximum Displacement 0.056377 0.001800 NO RMS Displacement 0.019541 0.001200 NO Predicted change in Energy=-9.086177D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.407798 1.905731 -0.033635 2 1 0 -1.048324 1.996326 -0.894921 3 6 0 -0.442467 2.828779 0.903999 4 1 0 0.176191 2.768882 1.780629 5 1 0 -1.091982 3.680926 0.836870 6 6 0 0.468102 0.676944 0.000001 7 1 0 1.106913 0.665659 -0.878943 8 1 0 1.106865 0.703585 0.875000 9 6 0 -0.384068 -0.608486 0.019192 10 1 0 -1.020748 -0.591761 0.899679 11 1 0 -1.050322 -0.606538 -0.840780 12 6 0 0.399734 -1.903774 0.011689 13 1 0 -0.210292 -2.791139 0.028095 14 6 0 1.709416 -2.034046 -0.011260 15 1 0 2.377555 -1.195106 -0.027886 16 1 0 2.171076 -3.003105 -0.014672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077170 0.000000 3 C 1.316198 2.072716 0.000000 4 H 2.092278 3.042178 1.074619 0.000000 5 H 2.092176 2.416378 1.073559 1.825039 0.000000 6 C 1.509387 2.200273 2.505342 2.762617 3.486848 7 H 2.132292 2.532978 3.202897 3.516122 4.107430 8 H 2.136581 3.073864 2.630156 2.439625 3.701478 9 C 2.514884 2.839346 3.549801 3.850086 4.423663 10 H 2.735736 3.149531 3.469081 3.674596 4.273742 11 H 2.715845 2.603427 3.900659 4.446299 4.604192 12 C 3.894418 4.257886 4.889026 5.001283 5.839093 13 H 4.701427 4.947129 5.692504 5.842481 6.581726 14 C 4.472688 4.962851 5.395866 5.350678 6.420907 15 H 4.168143 4.761685 5.001259 4.881591 6.046584 16 H 5.545054 6.011130 6.456426 6.365415 7.486584 6 7 8 9 10 6 C 0.000000 7 H 1.086623 0.000000 8 H 1.083675 1.754353 0.000000 9 C 1.542366 2.157108 2.162595 0.000000 10 H 2.153069 3.044921 2.491037 1.086692 0.000000 11 H 2.158669 2.504716 3.051848 1.087865 1.740774 12 C 2.581650 2.809860 2.836135 1.513992 2.127833 13 H 3.533923 3.808832 3.829523 2.189578 2.500752 14 C 2.981687 2.899015 2.939923 2.532948 3.219284 15 H 2.674203 2.408584 2.456600 2.823633 3.573915 16 H 4.055009 3.916534 3.957728 3.502015 4.103457 11 12 13 14 15 11 H 0.000000 12 C 2.124191 0.000000 13 H 2.496614 1.076949 0.000000 14 C 3.215904 1.316345 2.063982 0.000000 15 H 3.571772 2.101322 3.040955 1.072616 0.000000 16 H 4.099195 2.084916 2.391166 1.073414 1.819799 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -1.833891 0.132581 0.387386 2 1 0 -2.017391 0.871645 1.149231 3 6 0 -2.825185 -0.276259 -0.375873 4 1 0 -2.679230 -1.006458 -1.150672 5 1 0 -3.822860 0.103170 -0.260951 6 6 0 -0.406703 -0.345565 0.274423 7 1 0 -0.094788 -0.775853 1.222215 8 1 0 -0.335948 -1.119064 -0.481252 9 6 0 0.539035 0.818550 -0.085173 10 1 0 0.222469 1.244989 -1.033242 11 1 0 0.431016 1.606857 0.656684 12 6 0 2.005175 0.453715 -0.182644 13 1 0 2.650919 1.277168 -0.437122 14 6 0 2.537415 -0.735028 0.008079 15 1 0 1.955424 -1.599196 0.263041 16 1 0 3.595308 -0.891218 -0.085118 --------------------------------------------------------------------- Rotational constants (GHZ): 11.6073306 1.5378070 1.4442239 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.2590557619 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.06D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Opt Anti 4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 -0.007036 0.000038 -0.000798 Ang= -0.81 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4722622. 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(RHF) = -231.690945235 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0018 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 -0.000428806 0.000287578 0.000336336 2 1 0.000404003 0.000135767 -0.000120322 3 6 -0.000421015 -0.000325901 0.000171160 4 1 0.000150254 0.000175697 -0.000123941 5 1 0.000146781 -0.000091111 -0.000066147 6 6 0.000657932 0.000032776 -0.000541871 7 1 -0.000266951 -0.000157957 0.000213534 8 1 0.000143968 0.000075634 0.000072219 9 6 -0.000465212 -0.001025555 0.000037597 10 1 0.000091754 0.000179109 0.000040387 11 1 0.000058752 0.000101471 -0.000016521 12 6 -0.000145633 0.000369710 -0.000039040 13 1 -0.000040782 0.000146573 0.000012087 14 6 0.000089583 -0.000002610 -0.000031408 15 1 -0.000033466 0.000088124 0.000029667 16 1 0.000058839 0.000010695 0.000026263 ------------------------------------------------------------------- Cartesian Forces: Max 0.001025555 RMS 0.000267090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000597783 RMS 0.000162464 Search for a local minimum. Step number 3 out of a maximum of 78 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= -9.62D-05 DEPred=-9.09D-05 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 8.15D-02 DXNew= 6.5956D-01 2.4449D-01 Trust test= 1.06D+00 RLast= 8.15D-02 DXMaxT set to 3.92D-01 ITU= 1 1 0 Eigenvalues --- 0.00308 0.00459 0.00580 0.01674 0.01792 Eigenvalues --- 0.03092 0.03193 0.03193 0.03361 0.03786 Eigenvalues --- 0.04329 0.05371 0.05398 0.08804 0.09639 Eigenvalues --- 0.12573 0.13150 0.15694 0.16000 0.16000 Eigenvalues --- 0.16000 0.16046 0.16197 0.20620 0.21985 Eigenvalues --- 0.22498 0.24531 0.29130 0.31104 0.32128 Eigenvalues --- 0.35108 0.35192 0.35206 0.35842 0.36385 Eigenvalues --- 0.36636 0.36803 0.36882 0.36915 0.37213 Eigenvalues --- 0.62812 0.64350 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-5.33916113D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.06379 -0.06379 Iteration 1 RMS(Cart)= 0.01212014 RMS(Int)= 0.00006602 Iteration 2 RMS(Cart)= 0.00009083 RMS(Int)= 0.00000282 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000282 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03556 -0.00013 -0.00016 -0.00062 -0.00078 2.03478 R2 2.48725 -0.00018 0.00019 -0.00002 0.00017 2.48742 R3 2.85233 0.00023 0.00021 0.00096 0.00117 2.85350 R4 2.03074 -0.00002 -0.00001 -0.00002 -0.00003 2.03071 R5 2.02873 -0.00016 0.00001 -0.00044 -0.00043 2.02830 R6 2.05342 -0.00033 -0.00004 -0.00107 -0.00111 2.05231 R7 2.04785 0.00015 -0.00025 -0.00006 -0.00032 2.04753 R8 2.91465 0.00032 0.00062 0.00243 0.00305 2.91770 R9 2.05355 -0.00002 -0.00001 -0.00007 -0.00008 2.05347 R10 2.05577 -0.00002 -0.00002 -0.00006 -0.00008 2.05568 R11 2.86103 -0.00056 0.00003 -0.00189 -0.00185 2.85918 R12 2.03514 -0.00010 0.00002 -0.00025 -0.00022 2.03492 R13 2.48753 0.00010 0.00000 0.00017 0.00016 2.48769 R14 2.02695 0.00005 0.00001 0.00016 0.00018 2.02713 R15 2.02846 0.00002 0.00000 0.00005 0.00005 2.02851 A1 2.08859 0.00001 0.00017 0.00077 0.00094 2.08952 A2 2.01679 -0.00014 -0.00007 -0.00044 -0.00052 2.01628 A3 2.17771 0.00013 -0.00010 -0.00028 -0.00039 2.17732 A4 2.12572 0.00010 -0.00036 -0.00027 -0.00064 2.12508 A5 2.12710 -0.00009 0.00037 0.00025 0.00061 2.12771 A6 2.03036 -0.00001 -0.00001 0.00005 0.00003 2.03039 A7 1.90878 0.00012 0.00062 0.00269 0.00330 1.91208 A8 1.91775 -0.00003 -0.00036 -0.00070 -0.00106 1.91669 A9 1.93707 -0.00005 -0.00021 -0.00186 -0.00207 1.93499 A10 1.88267 0.00000 0.00027 0.00098 0.00125 1.88393 A11 1.90310 -0.00005 0.00000 -0.00036 -0.00036 1.90274 A12 1.91358 0.00002 -0.00030 -0.00065 -0.00095 1.91263 A13 1.89754 0.00002 -0.00023 -0.00155 -0.00178 1.89576 A14 1.90398 0.00009 -0.00036 -0.00059 -0.00095 1.90303 A15 2.01189 -0.00060 0.00057 -0.00226 -0.00169 2.01020 A16 1.85632 -0.00001 -0.00002 0.00127 0.00125 1.85757 A17 1.89705 0.00028 -0.00003 0.00156 0.00152 1.89857 A18 1.89092 0.00026 0.00004 0.00186 0.00189 1.89281 A19 1.99502 0.00002 0.00022 0.00030 0.00053 1.99554 A20 2.21410 -0.00029 -0.00019 -0.00177 -0.00196 2.21214 A21 2.07407 0.00026 -0.00003 0.00146 0.00143 2.07550 A22 2.14435 -0.00015 -0.00004 -0.00107 -0.00111 2.14324 A23 2.11450 0.00013 0.00004 0.00094 0.00098 2.11548 A24 2.02434 0.00002 0.00000 0.00013 0.00013 2.02447 D1 3.13367 0.00027 -0.00040 0.00997 0.00956 -3.13995 D2 -0.00460 -0.00003 0.00025 0.00103 0.00128 -0.00332 D3 0.00760 0.00017 0.00102 0.00577 0.00679 0.01439 D4 -3.13067 -0.00013 0.00167 -0.00317 -0.00150 -3.13216 D5 1.02842 -0.00020 -0.00096 -0.02784 -0.02880 0.99961 D6 3.09183 -0.00014 -0.00047 -0.02545 -0.02592 3.06591 D7 -1.07195 -0.00017 -0.00123 -0.02796 -0.02918 -1.10114 D8 -2.12813 -0.00009 -0.00233 -0.02378 -0.02612 -2.15424 D9 -0.06471 -0.00004 -0.00184 -0.02140 -0.02324 -0.08795 D10 2.05469 -0.00007 -0.00260 -0.02390 -0.02650 2.02819 D11 -1.03767 0.00003 0.00027 0.00417 0.00444 -1.03322 D12 0.97982 0.00007 -0.00007 0.00452 0.00445 0.98427 D13 3.11114 0.00007 0.00010 0.00491 0.00501 3.11615 D14 -3.14140 -0.00004 -0.00036 0.00224 0.00188 -3.13952 D15 -1.12391 0.00000 -0.00071 0.00259 0.00188 -1.12203 D16 1.00741 -0.00001 -0.00054 0.00298 0.00244 1.00985 D17 1.08417 -0.00003 -0.00052 0.00165 0.00113 1.08530 D18 3.10166 0.00001 -0.00086 0.00199 0.00113 3.10280 D19 -1.05020 0.00000 -0.00069 0.00238 0.00169 -1.04851 D20 3.13874 -0.00003 0.00009 0.00129 0.00138 3.14012 D21 -0.00198 0.00000 0.00001 0.00274 0.00275 0.00077 D22 1.00410 0.00015 0.00002 0.00369 0.00372 1.00781 D23 -2.13662 0.00017 -0.00005 0.00513 0.00508 -2.13153 D24 -1.00614 -0.00012 0.00004 0.00040 0.00043 -1.00570 D25 2.13634 -0.00010 -0.00004 0.00184 0.00180 2.13814 D26 -0.00031 0.00001 0.00004 0.00010 0.00015 -0.00017 D27 -3.14154 -0.00004 0.00013 -0.00139 -0.00126 3.14039 D28 -3.14099 0.00004 -0.00003 0.00160 0.00157 -3.13942 D29 0.00097 -0.00001 0.00006 0.00011 0.00016 0.00113 Item Value Threshold Converged? Maximum Force 0.000598 0.000450 NO RMS Force 0.000162 0.000300 YES Maximum Displacement 0.036819 0.001800 NO RMS Displacement 0.012125 0.001200 NO Predicted change in Energy=-1.586286D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.403171 1.907462 -0.039006 2 1 0 -1.030384 2.009996 -0.908201 3 6 0 -0.449175 2.818373 0.910065 4 1 0 0.163231 2.749398 1.790392 5 1 0 -1.096132 3.672402 0.845856 6 6 0 0.472339 0.677524 -0.009839 7 1 0 1.104682 0.660450 -0.892633 8 1 0 1.116027 0.705384 0.861297 9 6 0 -0.384242 -0.606699 0.020419 10 1 0 -1.015529 -0.581916 0.904541 11 1 0 -1.054517 -0.606375 -0.836369 12 6 0 0.397550 -1.902070 0.016271 13 1 0 -0.212889 -2.788869 0.039009 14 6 0 1.707364 -2.031384 -0.009272 15 1 0 2.373907 -1.191165 -0.030677 16 1 0 2.170788 -2.999636 -0.008796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076759 0.000000 3 C 1.316286 2.073009 0.000000 4 H 2.091976 3.042012 1.074604 0.000000 5 H 2.092411 2.417567 1.073331 1.824850 0.000000 6 C 1.510005 2.200161 2.505722 2.762071 3.487349 7 H 2.134793 2.525870 3.212604 3.528265 4.115553 8 H 2.136235 3.072493 2.630011 2.439063 3.700956 9 C 2.514935 2.850776 3.539323 3.833526 4.415748 10 H 2.731715 3.162951 3.447137 3.643057 4.255486 11 H 2.716508 2.617468 3.891705 4.432155 4.597775 12 C 3.893167 4.265900 4.878360 4.983830 5.830440 13 H 4.700832 4.959295 5.679413 5.820757 6.571083 14 C 4.468753 4.963475 5.386649 5.336573 6.412800 15 H 4.160976 4.754647 4.993113 4.871490 6.038522 16 H 5.541280 6.012723 6.446529 6.349705 7.477919 6 7 8 9 10 6 C 0.000000 7 H 1.086037 0.000000 8 H 1.083507 1.754542 0.000000 9 C 1.543980 2.157829 2.163203 0.000000 10 H 2.153144 3.044438 2.490490 1.086650 0.000000 11 H 2.159360 2.504028 3.051892 1.087820 1.741518 12 C 2.580810 2.809387 2.833566 1.513011 2.128056 13 H 3.533809 3.808117 3.827790 2.188966 2.502802 14 C 2.977158 2.896467 2.932145 2.530895 3.217167 15 H 2.666157 2.404658 2.444336 2.819858 3.568486 16 H 4.050461 3.913308 3.949273 3.500740 4.102703 11 12 13 14 15 11 H 0.000000 12 C 2.124693 0.000000 13 H 2.497580 1.076831 0.000000 14 C 3.216011 1.316431 2.064821 0.000000 15 H 3.570043 2.100851 3.041221 1.072709 0.000000 16 H 4.100630 2.085582 2.393454 1.073440 1.819973 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -1.833836 0.124372 0.393715 2 1 0 -2.024435 0.844106 1.171573 3 6 0 -2.817938 -0.268651 -0.387110 4 1 0 -2.664896 -0.986162 -1.172304 5 1 0 -3.817311 0.105683 -0.272364 6 6 0 -0.404695 -0.350263 0.282398 7 1 0 -0.088787 -0.777600 1.229532 8 1 0 -0.332170 -1.123337 -0.473304 9 6 0 0.536295 0.818649 -0.080999 10 1 0 0.213291 1.242531 -1.027995 11 1 0 0.427240 1.605974 0.661686 12 6 0 2.001858 0.457042 -0.183805 13 1 0 2.645531 1.281680 -0.439188 14 6 0 2.534558 -0.732285 0.002530 15 1 0 1.952126 -1.596510 0.256680 16 1 0 3.591955 -0.889548 -0.094699 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5551839 1.5411969 1.4491094 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3303429844 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.06D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Opt Anti 4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.003327 0.000105 -0.000344 Ang= -0.38 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4722622. 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(RHF) = -231.690963401 A.U. after 10 cycles NFock= 10 Conv=0.30D-08 -V/T= 2.0018 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 0.000266371 0.000234734 0.000091445 2 1 -0.000087106 0.000060679 -0.000111289 3 6 0.000201080 -0.000276646 -0.000206379 4 1 -0.000101353 0.000021120 0.000081733 5 1 -0.000085570 -0.000066033 -0.000037099 6 6 -0.000402281 -0.000214967 0.000076684 7 1 -0.000152276 0.000101723 -0.000005304 8 1 0.000258568 0.000007802 0.000115161 9 6 -0.000130133 0.000098327 0.000003889 10 1 0.000022950 0.000042613 -0.000035096 11 1 0.000005404 -0.000004648 0.000051238 12 6 0.000146320 0.000122615 0.000005130 13 1 0.000024738 0.000011517 -0.000045409 14 6 0.000055063 -0.000089204 0.000051959 15 1 -0.000014160 -0.000067016 -0.000034266 16 1 -0.000007617 0.000017385 -0.000002396 ------------------------------------------------------------------- Cartesian Forces: Max 0.000402281 RMS 0.000126476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000339646 RMS 0.000093444 Search for a local minimum. Step number 4 out of a maximum of 78 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= -1.82D-05 DEPred=-1.59D-05 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 6.80D-02 DXNew= 6.5956D-01 2.0389D-01 Trust test= 1.15D+00 RLast= 6.80D-02 DXMaxT set to 3.92D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00255 0.00311 0.00580 0.01676 0.01821 Eigenvalues --- 0.03172 0.03193 0.03204 0.03645 0.03812 Eigenvalues --- 0.04686 0.05368 0.05432 0.09049 0.09596 Eigenvalues --- 0.12828 0.13151 0.15984 0.16000 0.16000 Eigenvalues --- 0.16009 0.16152 0.16372 0.21340 0.21985 Eigenvalues --- 0.23039 0.24979 0.29467 0.32054 0.32173 Eigenvalues --- 0.35067 0.35192 0.35238 0.35834 0.36404 Eigenvalues --- 0.36797 0.36833 0.36866 0.36977 0.37855 Eigenvalues --- 0.62804 0.65218 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.56447108D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.15132 -0.10621 -0.04510 Iteration 1 RMS(Cart)= 0.01062205 RMS(Int)= 0.00005180 Iteration 2 RMS(Cart)= 0.00007929 RMS(Int)= 0.00000141 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03478 0.00015 -0.00023 0.00030 0.00007 2.03485 R2 2.48742 -0.00034 0.00016 -0.00053 -0.00037 2.48705 R3 2.85350 -0.00013 0.00033 -0.00029 0.00003 2.85353 R4 2.03071 0.00001 -0.00001 0.00004 0.00002 2.03073 R5 2.02830 0.00000 -0.00006 -0.00005 -0.00011 2.02819 R6 2.05231 -0.00009 -0.00020 -0.00044 -0.00064 2.05168 R7 2.04753 0.00025 -0.00023 0.00063 0.00040 2.04793 R8 2.91770 -0.00017 0.00090 0.00004 0.00094 2.91864 R9 2.05347 -0.00004 -0.00002 -0.00014 -0.00016 2.05331 R10 2.05568 -0.00004 -0.00003 -0.00014 -0.00017 2.05551 R11 2.85918 0.00011 -0.00026 0.00014 -0.00012 2.85906 R12 2.03492 -0.00002 -0.00002 -0.00010 -0.00012 2.03480 R13 2.48769 0.00005 0.00002 0.00010 0.00012 2.48782 R14 2.02713 -0.00006 0.00004 -0.00015 -0.00012 2.02701 R15 2.02851 -0.00002 0.00001 -0.00005 -0.00004 2.02847 A1 2.08952 -0.00007 0.00026 -0.00018 0.00007 2.08960 A2 2.01628 0.00002 -0.00013 0.00022 0.00008 2.01636 A3 2.17732 0.00005 -0.00013 -0.00007 -0.00021 2.17711 A4 2.12508 0.00017 -0.00035 0.00090 0.00055 2.12562 A5 2.12771 -0.00017 0.00035 -0.00091 -0.00056 2.12715 A6 2.03039 0.00000 0.00000 0.00003 0.00002 2.03041 A7 1.91208 -0.00018 0.00094 -0.00157 -0.00064 1.91144 A8 1.91669 0.00004 -0.00041 0.00111 0.00069 1.91738 A9 1.93499 0.00013 -0.00046 -0.00001 -0.00047 1.93453 A10 1.88393 0.00001 0.00038 0.00015 0.00053 1.88446 A11 1.90274 0.00004 -0.00006 -0.00016 -0.00022 1.90252 A12 1.91263 -0.00003 -0.00036 0.00048 0.00012 1.91275 A13 1.89576 -0.00001 -0.00043 -0.00058 -0.00102 1.89474 A14 1.90303 0.00003 -0.00040 -0.00008 -0.00047 1.90256 A15 2.01020 -0.00008 0.00014 -0.00041 -0.00027 2.00993 A16 1.85757 -0.00002 0.00018 0.00004 0.00022 1.85779 A17 1.89857 0.00006 0.00021 0.00069 0.00089 1.89947 A18 1.89281 0.00002 0.00031 0.00038 0.00069 1.89350 A19 1.99554 -0.00011 0.00024 -0.00039 -0.00015 1.99539 A20 2.21214 0.00026 -0.00043 0.00093 0.00050 2.21263 A21 2.07550 -0.00014 0.00020 -0.00054 -0.00034 2.07516 A22 2.14324 0.00004 -0.00020 0.00011 -0.00008 2.14316 A23 2.11548 -0.00002 0.00017 0.00001 0.00018 2.11566 A24 2.02447 -0.00002 0.00002 -0.00012 -0.00010 2.02437 D1 -3.13995 -0.00011 0.00116 -0.00358 -0.00242 3.14081 D2 -0.00332 0.00004 0.00037 0.00077 0.00114 -0.00217 D3 0.01439 -0.00006 0.00175 0.00008 0.00183 0.01622 D4 -3.13216 0.00010 0.00096 0.00444 0.00540 -3.12677 D5 0.99961 -0.00001 -0.00504 -0.01508 -0.02012 0.97950 D6 3.06591 -0.00008 -0.00426 -0.01518 -0.01944 3.04647 D7 -1.10114 -0.00002 -0.00528 -0.01385 -0.01914 -1.12027 D8 -2.15424 -0.00006 -0.00560 -0.01861 -0.02421 -2.17845 D9 -0.08795 -0.00014 -0.00482 -0.01871 -0.02353 -0.11148 D10 2.02819 -0.00007 -0.00585 -0.01738 -0.02323 2.00496 D11 -1.03322 -0.00007 0.00086 -0.00221 -0.00134 -1.03457 D12 0.98427 -0.00008 0.00062 -0.00252 -0.00189 0.98238 D13 3.11615 -0.00009 0.00083 -0.00237 -0.00154 3.11461 D14 -3.13952 0.00005 0.00003 -0.00014 -0.00012 -3.13964 D15 -1.12203 0.00004 -0.00022 -0.00045 -0.00067 -1.12269 D16 1.00985 0.00003 -0.00001 -0.00030 -0.00031 1.00954 D17 1.08530 0.00004 -0.00020 -0.00051 -0.00070 1.08460 D18 3.10280 0.00003 -0.00044 -0.00082 -0.00125 3.10154 D19 -1.04851 0.00002 -0.00023 -0.00067 -0.00090 -1.04941 D20 3.14012 0.00000 0.00027 0.00197 0.00224 -3.14082 D21 0.00077 -0.00001 0.00043 0.00136 0.00178 0.00256 D22 1.00781 0.00003 0.00058 0.00250 0.00307 1.01089 D23 -2.13153 0.00002 0.00073 0.00188 0.00261 -2.12892 D24 -1.00570 0.00001 0.00009 0.00188 0.00197 -1.00373 D25 2.13814 0.00000 0.00025 0.00127 0.00151 2.13965 D26 -0.00017 -0.00002 0.00005 -0.00059 -0.00054 -0.00071 D27 3.14039 0.00001 -0.00010 0.00034 0.00024 3.14063 D28 -3.13942 -0.00004 0.00021 -0.00123 -0.00102 -3.14044 D29 0.00113 0.00000 0.00006 -0.00030 -0.00023 0.00090 Item Value Threshold Converged? Maximum Force 0.000340 0.000450 YES RMS Force 0.000093 0.000300 YES Maximum Displacement 0.034732 0.001800 NO RMS Displacement 0.010631 0.001200 NO Predicted change in Energy=-5.387888D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.396913 1.910464 -0.044745 2 1 0 -1.014198 2.020045 -0.920209 3 6 0 -0.455611 2.812134 0.912148 4 1 0 0.144852 2.735258 1.800031 5 1 0 -1.104303 3.664808 0.848437 6 6 0 0.476742 0.679212 -0.014444 7 1 0 1.104062 0.657684 -0.900307 8 1 0 1.124862 0.708986 0.853601 9 6 0 -0.382648 -0.603495 0.024619 10 1 0 -1.008603 -0.573535 0.912261 11 1 0 -1.057689 -0.603790 -0.828302 12 6 0 0.396682 -1.900275 0.020166 13 1 0 -0.215416 -2.785744 0.046878 14 6 0 1.706139 -2.032744 -0.010384 15 1 0 2.374446 -1.194150 -0.036826 16 1 0 2.167446 -3.001982 -0.009863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076794 0.000000 3 C 1.316092 2.072910 0.000000 4 H 2.092126 3.042142 1.074618 0.000000 5 H 2.091865 2.416914 1.073272 1.824824 0.000000 6 C 1.510024 2.200260 2.505436 2.762208 3.486839 7 H 2.134097 2.518621 3.218575 3.539522 4.120409 8 H 2.136908 3.072598 2.631455 2.441706 3.702173 9 C 2.514956 2.859112 3.529809 3.818064 4.406571 10 H 2.731351 3.175632 3.430533 3.614790 4.239904 11 H 2.715154 2.625804 3.880747 4.416274 4.586344 12 C 3.893037 4.271276 4.871225 4.971871 5.823155 13 H 4.700607 4.966782 5.669446 5.803860 6.560658 14 C 4.469105 4.965191 5.384893 5.333766 6.410792 15 H 4.161624 4.753348 4.996007 4.877025 6.041097 16 H 5.541595 6.014345 6.444724 6.346851 7.475768 6 7 8 9 10 6 C 0.000000 7 H 1.085700 0.000000 8 H 1.083720 1.754781 0.000000 9 C 1.544479 2.157861 2.163886 0.000000 10 H 2.152768 3.043789 2.489975 1.086566 0.000000 11 H 2.159384 2.503930 3.052164 1.087730 1.741519 12 C 2.580961 2.809058 2.834272 1.512948 2.128591 13 H 3.533945 3.807279 3.828875 2.188760 2.504376 14 C 2.977607 2.897043 2.932820 2.531207 3.217202 15 H 2.666696 2.405984 2.444636 2.820322 3.568046 16 H 4.050888 3.913672 3.950168 3.500987 4.103042 11 12 13 14 15 11 H 0.000000 12 C 2.125081 0.000000 13 H 2.497256 1.076770 0.000000 14 C 3.217087 1.316495 2.064622 0.000000 15 H 3.571346 2.100812 3.040981 1.072648 0.000000 16 H 4.101544 2.085729 2.393326 1.073418 1.819844 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -1.834236 0.113785 0.400822 2 1 0 -2.028623 0.816086 1.193586 3 6 0 -2.813835 -0.259938 -0.394674 4 1 0 -2.656979 -0.958068 -1.196431 5 1 0 -3.812929 0.114347 -0.277906 6 6 0 -0.404075 -0.356555 0.284244 7 1 0 -0.085118 -0.785465 1.229256 8 1 0 -0.330601 -1.126973 -0.474377 9 6 0 0.532606 0.817105 -0.077093 10 1 0 0.205919 1.241976 -1.022284 11 1 0 0.421177 1.601659 0.668035 12 6 0 1.999145 0.460599 -0.182827 13 1 0 2.639893 1.288572 -0.434491 14 6 0 2.536353 -0.727710 -0.002576 15 1 0 1.957319 -1.595026 0.248530 16 1 0 3.594198 -0.880826 -0.101292 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5441705 1.5419195 1.4515917 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3565490904 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.08D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Opt Anti 4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.004539 0.000049 -0.000455 Ang= -0.52 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4722622. 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(RHF) = -231.690969301 A.U. after 9 cycles NFock= 9 Conv=0.98D-08 -V/T= 2.0018 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 0.000124049 -0.000121245 0.000111452 2 1 -0.000042630 0.000065002 -0.000086822 3 6 -0.000006274 -0.000170811 0.000012398 4 1 -0.000014494 0.000041538 0.000007702 5 1 0.000004051 0.000079209 -0.000055835 6 6 -0.000398589 -0.000216999 0.000098255 7 1 0.000076494 0.000032255 -0.000085928 8 1 0.000117603 0.000004241 0.000003395 9 6 0.000089132 0.000466620 0.000008336 10 1 -0.000015876 -0.000067955 -0.000014881 11 1 -0.000019991 -0.000077461 0.000024684 12 6 0.000164156 0.000027785 -0.000029252 13 1 -0.000015704 -0.000034107 -0.000001060 14 6 -0.000050848 -0.000002577 -0.000004277 15 1 0.000019203 -0.000020399 0.000000630 16 1 -0.000030282 -0.000005096 0.000011203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000466620 RMS 0.000113000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000316101 RMS 0.000061852 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -5.90D-06 DEPred=-5.39D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 5.40D-02 DXNew= 6.5956D-01 1.6207D-01 Trust test= 1.10D+00 RLast= 5.40D-02 DXMaxT set to 3.92D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00203 0.00315 0.00580 0.01675 0.01876 Eigenvalues --- 0.03189 0.03193 0.03231 0.03796 0.03959 Eigenvalues --- 0.04584 0.05419 0.05444 0.08937 0.10004 Eigenvalues --- 0.12761 0.13141 0.15760 0.15999 0.16000 Eigenvalues --- 0.16036 0.16105 0.16248 0.20481 0.22032 Eigenvalues --- 0.23102 0.25160 0.29924 0.32343 0.32650 Eigenvalues --- 0.35186 0.35196 0.35527 0.35732 0.36468 Eigenvalues --- 0.36799 0.36807 0.36946 0.37099 0.37555 Eigenvalues --- 0.62910 0.64538 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-5.89742244D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.20898 -0.17974 -0.08813 0.05888 Iteration 1 RMS(Cart)= 0.00363176 RMS(Int)= 0.00000759 Iteration 2 RMS(Cart)= 0.00000958 RMS(Int)= 0.00000122 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03485 0.00010 0.00014 0.00011 0.00025 2.03509 R2 2.48705 -0.00006 -0.00025 0.00018 -0.00007 2.48699 R3 2.85353 -0.00012 -0.00015 -0.00016 -0.00031 2.85322 R4 2.03073 0.00000 0.00002 -0.00005 -0.00003 2.03070 R5 2.02819 0.00006 -0.00004 0.00023 0.00018 2.02837 R6 2.05168 0.00011 -0.00013 0.00039 0.00026 2.05194 R7 2.04793 0.00007 0.00031 -0.00011 0.00020 2.04813 R8 2.91864 -0.00032 -0.00029 -0.00059 -0.00088 2.91776 R9 2.05331 0.00000 -0.00003 -0.00001 -0.00004 2.05327 R10 2.05551 -0.00001 -0.00002 -0.00005 -0.00006 2.05545 R11 2.85906 0.00007 -0.00011 0.00036 0.00025 2.85930 R12 2.03480 0.00004 -0.00005 0.00016 0.00011 2.03491 R13 2.48782 -0.00006 0.00003 -0.00013 -0.00009 2.48772 R14 2.02701 0.00000 -0.00003 0.00001 -0.00002 2.02699 R15 2.02847 -0.00001 -0.00001 -0.00002 -0.00003 2.02844 A1 2.08960 -0.00008 -0.00011 -0.00033 -0.00044 2.08916 A2 2.01636 0.00000 0.00007 -0.00010 -0.00003 2.01633 A3 2.17711 0.00007 0.00004 0.00044 0.00048 2.17759 A4 2.12562 0.00008 0.00043 0.00010 0.00052 2.12615 A5 2.12715 -0.00006 -0.00044 0.00004 -0.00040 2.12675 A6 2.03041 -0.00001 0.00001 -0.00014 -0.00013 2.03028 A7 1.91144 -0.00005 -0.00061 0.00012 -0.00049 1.91095 A8 1.91738 0.00002 0.00044 -0.00011 0.00034 1.91772 A9 1.93453 0.00003 0.00003 0.00034 0.00037 1.93490 A10 1.88446 -0.00003 -0.00010 -0.00045 -0.00055 1.88391 A11 1.90252 0.00003 -0.00005 0.00015 0.00009 1.90261 A12 1.91275 0.00000 0.00027 -0.00006 0.00021 1.91296 A13 1.89474 0.00006 -0.00005 0.00053 0.00048 1.89523 A14 1.90256 0.00007 0.00021 0.00030 0.00051 1.90307 A15 2.00993 -0.00005 -0.00063 0.00056 -0.00007 2.00986 A16 1.85779 -0.00003 0.00010 -0.00028 -0.00018 1.85760 A17 1.89947 -0.00002 0.00026 -0.00057 -0.00031 1.89916 A18 1.89350 -0.00004 0.00017 -0.00061 -0.00045 1.89305 A19 1.99539 -0.00006 -0.00022 0.00000 -0.00022 1.99517 A20 2.21263 0.00013 0.00022 0.00042 0.00065 2.21328 A21 2.07516 -0.00007 0.00000 -0.00043 -0.00043 2.07473 A22 2.14316 0.00006 -0.00001 0.00039 0.00038 2.14353 A23 2.11566 -0.00006 0.00003 -0.00041 -0.00038 2.11529 A24 2.02437 0.00000 -0.00002 0.00002 0.00000 2.02437 D1 3.14081 0.00002 0.00015 0.00086 0.00101 -3.14136 D2 -0.00217 -0.00004 0.00005 -0.00089 -0.00085 -0.00302 D3 0.01622 -0.00001 -0.00036 0.00037 0.00001 0.01623 D4 -3.12677 -0.00007 -0.00046 -0.00139 -0.00185 -3.12862 D5 0.97950 -0.00001 -0.00416 -0.00372 -0.00788 0.97162 D6 3.04647 -0.00006 -0.00439 -0.00426 -0.00864 3.03783 D7 -1.12027 -0.00003 -0.00372 -0.00419 -0.00791 -1.12819 D8 -2.17845 0.00002 -0.00367 -0.00325 -0.00692 -2.18537 D9 -0.11148 -0.00004 -0.00390 -0.00378 -0.00768 -0.11916 D10 2.00496 0.00000 -0.00323 -0.00372 -0.00695 1.99801 D11 -1.03457 -0.00005 -0.00040 -0.00141 -0.00181 -1.03637 D12 0.98238 -0.00001 -0.00020 -0.00129 -0.00149 0.98089 D13 3.11461 -0.00003 -0.00027 -0.00147 -0.00173 3.11288 D14 -3.13964 -0.00002 0.00037 -0.00186 -0.00149 -3.14113 D15 -1.12269 0.00002 0.00057 -0.00174 -0.00117 -1.12387 D16 1.00954 0.00000 0.00050 -0.00192 -0.00142 1.00812 D17 1.08460 0.00000 0.00036 -0.00137 -0.00101 1.08360 D18 3.10154 0.00004 0.00057 -0.00125 -0.00069 3.10086 D19 -1.04941 0.00002 0.00050 -0.00143 -0.00093 -1.05034 D20 -3.14082 0.00000 0.00043 0.00029 0.00072 -3.14010 D21 0.00256 0.00000 0.00044 0.00054 0.00098 0.00354 D22 1.01089 -0.00003 0.00073 -0.00036 0.00037 1.01126 D23 -2.12892 -0.00003 0.00074 -0.00011 0.00064 -2.12828 D24 -1.00373 0.00003 0.00039 0.00060 0.00099 -1.00274 D25 2.13965 0.00004 0.00040 0.00085 0.00125 2.14090 D26 -0.00071 0.00000 -0.00015 -0.00004 -0.00019 -0.00089 D27 3.14063 -0.00001 -0.00011 -0.00033 -0.00044 3.14019 D28 -3.14044 0.00000 -0.00014 0.00022 0.00009 -3.14035 D29 0.00090 -0.00001 -0.00010 -0.00007 -0.00016 0.00073 Item Value Threshold Converged? Maximum Force 0.000316 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.014114 0.001800 NO RMS Displacement 0.003633 0.001200 NO Predicted change in Energy=-1.057100D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.395336 1.911146 -0.045930 2 1 0 -1.007827 2.023901 -0.924513 3 6 0 -0.458436 2.810577 0.912740 4 1 0 0.137384 2.731892 1.803567 5 1 0 -1.105469 3.664455 0.846693 6 6 0 0.477385 0.679454 -0.014856 7 1 0 1.103703 0.656774 -0.901567 8 1 0 1.127105 0.709962 0.852096 9 6 0 -0.382134 -0.602527 0.026750 10 1 0 -1.006055 -0.572511 0.915794 11 1 0 -1.059262 -0.603481 -0.824473 12 6 0 0.396852 -1.899659 0.020868 13 1 0 -0.215698 -2.784852 0.048687 14 6 0 1.706083 -2.033372 -0.011770 15 1 0 2.375453 -1.195676 -0.039337 16 1 0 2.166101 -3.003205 -0.011692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076925 0.000000 3 C 1.316057 2.072725 0.000000 4 H 2.092380 3.042233 1.074599 0.000000 5 H 2.091687 2.416221 1.073369 1.824818 0.000000 6 C 1.509859 2.200198 2.505570 2.763108 3.486822 7 H 2.133702 2.515576 3.220381 3.543675 4.121043 8 H 2.137083 3.072574 2.632528 2.443982 3.703167 9 C 2.514758 2.862606 3.527049 3.813834 4.404844 10 H 2.732480 3.182466 3.427124 3.607585 4.238695 11 H 2.714825 2.629789 3.877459 4.411719 4.583689 12 C 3.892848 4.273312 4.869628 4.969568 5.822227 13 H 4.700386 4.969778 5.666952 5.799891 6.559121 14 C 4.469492 4.965871 5.385509 5.335167 6.411476 15 H 4.162891 4.753504 4.998744 4.881705 6.043405 16 H 5.541929 6.014886 6.445373 6.348401 7.476475 6 7 8 9 10 6 C 0.000000 7 H 1.085838 0.000000 8 H 1.083823 1.754625 0.000000 9 C 1.544014 2.157620 2.163706 0.000000 10 H 2.152701 3.043850 2.489812 1.086544 0.000000 11 H 2.159326 2.504518 3.052248 1.087696 1.741355 12 C 2.580617 2.808181 2.834490 1.513079 2.128465 13 H 3.533528 3.806389 3.829140 2.188773 2.504196 14 C 2.978109 2.896807 2.933830 2.531690 3.217171 15 H 2.668215 2.406733 2.446320 2.821433 3.568643 16 H 4.051388 3.913568 3.951360 3.501177 4.102570 11 12 13 14 15 11 H 0.000000 12 C 2.124840 0.000000 13 H 2.496476 1.076827 0.000000 14 C 3.217485 1.316447 2.064369 0.000000 15 H 3.572731 2.100972 3.040936 1.072638 0.000000 16 H 4.101494 2.085454 2.392549 1.073402 1.819822 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -1.834239 0.110197 0.402810 2 1 0 -2.029995 0.804709 1.202247 3 6 0 -2.813197 -0.256594 -0.396634 4 1 0 -2.656193 -0.947426 -1.204635 5 1 0 -3.812776 0.115378 -0.275806 6 6 0 -0.403866 -0.358301 0.283561 7 1 0 -0.083834 -0.789011 1.227548 8 1 0 -0.330192 -1.127529 -0.476395 9 6 0 0.531325 0.816469 -0.076038 10 1 0 0.204855 1.242388 -1.020807 11 1 0 0.419397 1.600198 0.669833 12 6 0 1.998388 0.461577 -0.181798 13 1 0 2.638276 1.290839 -0.431648 14 6 0 2.537408 -0.726222 -0.003970 15 1 0 1.960028 -1.595193 0.245175 16 1 0 3.595517 -0.877117 -0.103099 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5491857 1.5417521 1.4520196 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3623154681 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.08D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Opt Anti 4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001723 -0.000001 -0.000144 Ang= -0.20 deg. Keep R1 ints in memory in canonical form, NReq=4722622. 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(RHF) = -231.690970480 A.U. after 9 cycles NFock= 9 Conv=0.32D-08 -V/T= 2.0018 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 0.000045564 -0.000024575 -0.000021698 2 1 -0.000020386 0.000005437 0.000003177 3 6 0.000032372 0.000007839 -0.000034350 4 1 -0.000008911 -0.000010269 0.000013663 5 1 -0.000015754 -0.000011556 0.000007034 6 6 -0.000120396 -0.000100364 0.000068543 7 1 0.000018096 0.000011727 -0.000016100 8 1 0.000027711 -0.000000566 -0.000004967 9 6 0.000062221 0.000166366 -0.000023914 10 1 -0.000009810 -0.000022932 0.000005179 11 1 -0.000024701 -0.000022890 -0.000004984 12 6 0.000028289 -0.000014453 0.000006836 13 1 -0.000014881 0.000002361 -0.000001263 14 6 -0.000006151 0.000015956 0.000008716 15 1 0.000005899 0.000007325 -0.000000956 16 1 0.000000839 -0.000009408 -0.000004916 ------------------------------------------------------------------- Cartesian Forces: Max 0.000166366 RMS 0.000039069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000125196 RMS 0.000020444 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.18D-06 DEPred=-1.06D-06 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 1.96D-02 DXNew= 6.5956D-01 5.8918D-02 Trust test= 1.12D+00 RLast= 1.96D-02 DXMaxT set to 3.92D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00207 0.00314 0.00580 0.01676 0.01899 Eigenvalues --- 0.03180 0.03193 0.03219 0.03810 0.04197 Eigenvalues --- 0.04557 0.05359 0.05453 0.08758 0.09682 Eigenvalues --- 0.12762 0.13149 0.15736 0.15999 0.16002 Eigenvalues --- 0.16061 0.16110 0.16289 0.20382 0.22199 Eigenvalues --- 0.23200 0.25276 0.28766 0.31597 0.32523 Eigenvalues --- 0.35158 0.35204 0.35278 0.35901 0.36463 Eigenvalues --- 0.36667 0.36817 0.36936 0.37073 0.37328 Eigenvalues --- 0.62862 0.64885 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-6.53234129D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.97919 0.07542 -0.09259 0.02242 0.01556 Iteration 1 RMS(Cart)= 0.00028394 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03509 0.00001 0.00007 -0.00003 0.00003 2.03513 R2 2.48699 -0.00002 -0.00007 0.00005 -0.00002 2.48697 R3 2.85322 -0.00005 -0.00009 -0.00006 -0.00015 2.85307 R4 2.03070 0.00001 0.00001 0.00000 0.00001 2.03071 R5 2.02837 0.00000 0.00000 0.00001 0.00001 2.02839 R6 2.05194 0.00002 0.00001 0.00008 0.00009 2.05203 R7 2.04813 0.00001 0.00009 -0.00005 0.00004 2.04817 R8 2.91776 -0.00013 -0.00020 -0.00030 -0.00050 2.91726 R9 2.05327 0.00001 0.00000 0.00003 0.00003 2.05330 R10 2.05545 0.00002 0.00000 0.00005 0.00005 2.05550 R11 2.85930 0.00001 0.00005 -0.00002 0.00003 2.85933 R12 2.03491 0.00001 -0.00001 0.00003 0.00003 2.03494 R13 2.48772 0.00000 0.00000 -0.00001 -0.00001 2.48771 R14 2.02699 0.00001 -0.00002 0.00004 0.00003 2.02702 R15 2.02844 0.00001 0.00000 0.00003 0.00002 2.02846 A1 2.08916 -0.00001 -0.00006 -0.00003 -0.00010 2.08906 A2 2.01633 0.00002 0.00004 0.00004 0.00008 2.01641 A3 2.17759 -0.00002 0.00002 -0.00001 0.00001 2.17760 A4 2.12615 0.00000 0.00013 -0.00009 0.00004 2.12619 A5 2.12675 0.00000 -0.00014 0.00010 -0.00004 2.12672 A6 2.03028 0.00000 0.00001 -0.00001 0.00000 2.03028 A7 1.91095 -0.00001 -0.00030 0.00012 -0.00018 1.91077 A8 1.91772 0.00001 0.00016 -0.00004 0.00012 1.91783 A9 1.93490 0.00000 0.00010 0.00003 0.00013 1.93502 A10 1.88391 -0.00001 -0.00007 -0.00015 -0.00022 1.88368 A11 1.90261 0.00001 0.00000 0.00001 0.00001 1.90262 A12 1.91296 0.00001 0.00011 0.00003 0.00014 1.91310 A13 1.89523 0.00003 0.00006 0.00018 0.00024 1.89547 A14 1.90307 0.00003 0.00009 0.00024 0.00032 1.90339 A15 2.00986 -0.00005 -0.00009 -0.00013 -0.00022 2.00964 A16 1.85760 -0.00001 -0.00003 -0.00004 -0.00007 1.85753 A17 1.89916 0.00000 0.00001 -0.00020 -0.00020 1.89896 A18 1.89305 0.00000 -0.00003 -0.00004 -0.00007 1.89298 A19 1.99517 -0.00001 -0.00008 0.00001 -0.00007 1.99510 A20 2.21328 -0.00001 0.00014 -0.00015 -0.00002 2.21326 A21 2.07473 0.00002 -0.00006 0.00015 0.00009 2.07482 A22 2.14353 0.00000 0.00004 0.00000 0.00004 2.14357 A23 2.11529 0.00000 -0.00003 -0.00002 -0.00005 2.11523 A24 2.02437 0.00000 -0.00001 0.00003 0.00002 2.02438 D1 -3.14136 -0.00002 -0.00042 -0.00014 -0.00055 3.14127 D2 -0.00302 0.00001 -0.00003 0.00018 0.00016 -0.00286 D3 0.01623 -0.00001 -0.00041 0.00023 -0.00018 0.01605 D4 -3.12862 0.00002 -0.00002 0.00055 0.00053 -3.12808 D5 0.97162 0.00001 0.00039 -0.00009 0.00030 0.97192 D6 3.03783 0.00000 0.00022 -0.00023 -0.00001 3.03782 D7 -1.12819 0.00001 0.00053 -0.00020 0.00033 -1.12786 D8 -2.18537 0.00000 0.00038 -0.00044 -0.00006 -2.18543 D9 -0.11916 -0.00001 0.00021 -0.00058 -0.00037 -0.11954 D10 1.99801 0.00000 0.00052 -0.00055 -0.00004 1.99797 D11 -1.03637 -0.00002 -0.00027 0.00004 -0.00023 -1.03661 D12 0.98089 0.00000 -0.00022 0.00021 -0.00001 0.98088 D13 3.11288 0.00000 -0.00026 0.00025 -0.00001 3.11287 D14 -3.14113 -0.00001 0.00004 -0.00014 -0.00010 -3.14123 D15 -1.12387 0.00001 0.00009 0.00004 0.00013 -1.12374 D16 1.00812 0.00001 0.00005 0.00008 0.00013 1.00825 D17 1.08360 0.00000 0.00007 0.00002 0.00009 1.08368 D18 3.10086 0.00001 0.00011 0.00020 0.00031 3.10117 D19 -1.05034 0.00001 0.00007 0.00024 0.00031 -1.05003 D20 -3.14010 0.00000 0.00003 0.00016 0.00020 -3.13991 D21 0.00354 0.00000 -0.00003 0.00021 0.00018 0.00372 D22 1.01126 -0.00001 0.00001 0.00017 0.00019 1.01145 D23 -2.12828 -0.00001 -0.00005 0.00022 0.00017 -2.12811 D24 -1.00274 0.00001 0.00006 0.00035 0.00041 -1.00233 D25 2.14090 0.00001 0.00000 0.00040 0.00039 2.14130 D26 -0.00089 0.00000 -0.00004 0.00006 0.00002 -0.00088 D27 3.14019 0.00000 0.00004 0.00008 0.00012 3.14031 D28 -3.14035 0.00000 -0.00011 0.00011 0.00000 -3.14036 D29 0.00073 0.00000 -0.00003 0.00013 0.00010 0.00083 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000787 0.001800 YES RMS Displacement 0.000284 0.001200 YES Predicted change in Energy=-9.068911D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0769 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3161 -DE/DX = 0.0 ! ! R3 R(1,6) 1.5099 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0746 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0734 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0858 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0838 -DE/DX = 0.0 ! ! R8 R(6,9) 1.544 -DE/DX = -0.0001 ! ! R9 R(9,10) 1.0865 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0877 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5131 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0768 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3164 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0726 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.6999 -DE/DX = 0.0 ! ! A2 A(2,1,6) 115.5274 -DE/DX = 0.0 ! ! A3 A(3,1,6) 124.7669 -DE/DX = 0.0 ! ! A4 A(1,3,4) 121.8192 -DE/DX = 0.0 ! ! A5 A(1,3,5) 121.8539 -DE/DX = 0.0 ! ! A6 A(4,3,5) 116.3267 -DE/DX = 0.0 ! ! A7 A(1,6,7) 109.4895 -DE/DX = 0.0 ! ! A8 A(1,6,8) 109.8771 -DE/DX = 0.0 ! ! A9 A(1,6,9) 110.8614 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.94 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.0115 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.6047 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.5886 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.0378 -DE/DX = 0.0 ! ! A15 A(6,9,12) 115.1563 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.4328 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.8139 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.464 -DE/DX = 0.0 ! ! A19 A(9,12,13) 114.3151 -DE/DX = 0.0 ! ! A20 A(9,12,14) 126.8115 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.8733 -DE/DX = 0.0 ! ! A22 A(12,14,15) 122.8154 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.1969 -DE/DX = 0.0 ! ! A24 A(15,14,16) 115.9876 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 180.0133 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -0.173 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 0.9296 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) -179.2566 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 55.6695 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 174.0546 -DE/DX = 0.0 ! ! D7 D(2,1,6,9) -64.6403 -DE/DX = 0.0 ! ! D8 D(3,1,6,7) -125.2126 -DE/DX = 0.0 ! ! D9 D(3,1,6,8) -6.8275 -DE/DX = 0.0 ! ! D10 D(3,1,6,9) 114.4776 -DE/DX = 0.0 ! ! D11 D(1,6,9,10) -59.3799 -DE/DX = 0.0 ! ! D12 D(1,6,9,11) 56.2008 -DE/DX = 0.0 ! ! D13 D(1,6,9,12) 178.3546 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -179.9735 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -64.3929 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 57.761 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 62.0855 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 177.6661 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -60.18 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -179.9146 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 0.2029 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 57.941 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -121.9416 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -57.4527 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 122.6648 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -0.0512 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 179.9199 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -179.929 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.0421 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.395336 1.911146 -0.045930 2 1 0 -1.007827 2.023901 -0.924513 3 6 0 -0.458436 2.810577 0.912740 4 1 0 0.137384 2.731892 1.803567 5 1 0 -1.105469 3.664455 0.846693 6 6 0 0.477385 0.679454 -0.014856 7 1 0 1.103703 0.656774 -0.901567 8 1 0 1.127105 0.709962 0.852096 9 6 0 -0.382134 -0.602527 0.026750 10 1 0 -1.006055 -0.572511 0.915794 11 1 0 -1.059262 -0.603481 -0.824473 12 6 0 0.396852 -1.899659 0.020868 13 1 0 -0.215698 -2.784852 0.048687 14 6 0 1.706083 -2.033372 -0.011770 15 1 0 2.375453 -1.195676 -0.039337 16 1 0 2.166101 -3.003205 -0.011692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076925 0.000000 3 C 1.316057 2.072725 0.000000 4 H 2.092380 3.042233 1.074599 0.000000 5 H 2.091687 2.416221 1.073369 1.824818 0.000000 6 C 1.509859 2.200198 2.505570 2.763108 3.486822 7 H 2.133702 2.515576 3.220381 3.543675 4.121043 8 H 2.137083 3.072574 2.632528 2.443982 3.703167 9 C 2.514758 2.862606 3.527049 3.813834 4.404844 10 H 2.732480 3.182466 3.427124 3.607585 4.238695 11 H 2.714825 2.629789 3.877459 4.411719 4.583689 12 C 3.892848 4.273312 4.869628 4.969568 5.822227 13 H 4.700386 4.969778 5.666952 5.799891 6.559121 14 C 4.469492 4.965871 5.385509 5.335167 6.411476 15 H 4.162891 4.753504 4.998744 4.881705 6.043405 16 H 5.541929 6.014886 6.445373 6.348401 7.476475 6 7 8 9 10 6 C 0.000000 7 H 1.085838 0.000000 8 H 1.083823 1.754625 0.000000 9 C 1.544014 2.157620 2.163706 0.000000 10 H 2.152701 3.043850 2.489812 1.086544 0.000000 11 H 2.159326 2.504518 3.052248 1.087696 1.741355 12 C 2.580617 2.808181 2.834490 1.513079 2.128465 13 H 3.533528 3.806389 3.829140 2.188773 2.504196 14 C 2.978109 2.896807 2.933830 2.531690 3.217171 15 H 2.668215 2.406733 2.446320 2.821433 3.568643 16 H 4.051388 3.913568 3.951360 3.501177 4.102570 11 12 13 14 15 11 H 0.000000 12 C 2.124840 0.000000 13 H 2.496476 1.076827 0.000000 14 C 3.217485 1.316447 2.064369 0.000000 15 H 3.572731 2.100972 3.040936 1.072638 0.000000 16 H 4.101494 2.085454 2.392549 1.073402 1.819822 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -1.834239 0.110197 0.402810 2 1 0 -2.029995 0.804709 1.202247 3 6 0 -2.813197 -0.256594 -0.396634 4 1 0 -2.656193 -0.947426 -1.204635 5 1 0 -3.812776 0.115378 -0.275806 6 6 0 -0.403866 -0.358301 0.283561 7 1 0 -0.083834 -0.789011 1.227548 8 1 0 -0.330192 -1.127529 -0.476395 9 6 0 0.531325 0.816469 -0.076038 10 1 0 0.204855 1.242388 -1.020807 11 1 0 0.419397 1.600198 0.669833 12 6 0 1.998388 0.461577 -0.181798 13 1 0 2.638276 1.290839 -0.431648 14 6 0 2.537408 -0.726222 -0.003970 15 1 0 1.960028 -1.595193 0.245175 16 1 0 3.595517 -0.877117 -0.103099 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5491857 1.5417521 1.4520196 ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17386 -11.17284 -11.16971 -11.16689 -11.15760 Alpha occ. eigenvalues -- -11.15600 -1.10015 -1.05218 -0.97378 -0.87780 Alpha occ. eigenvalues -- -0.76263 -0.74047 -0.65815 -0.64113 -0.60017 Alpha occ. eigenvalues -- -0.59725 -0.56298 -0.50646 -0.50329 -0.48489 Alpha occ. eigenvalues -- -0.46506 -0.36352 -0.36028 Alpha virt. eigenvalues -- 0.19057 0.19465 0.27719 0.29557 0.30170 Alpha virt. eigenvalues -- 0.31641 0.33333 0.34893 0.37020 0.37759 Alpha virt. eigenvalues -- 0.38550 0.40316 0.42070 0.51827 0.52919 Alpha virt. eigenvalues -- 0.60226 0.61151 0.87160 0.89736 0.92708 Alpha virt. eigenvalues -- 0.96652 0.97533 0.99315 1.03586 1.07125 Alpha virt. eigenvalues -- 1.07809 1.09908 1.11734 1.12616 1.13441 Alpha virt. eigenvalues -- 1.17588 1.20390 1.29484 1.33211 1.33787 Alpha virt. eigenvalues -- 1.36376 1.39251 1.39776 1.40971 1.43591 Alpha virt. eigenvalues -- 1.44923 1.49749 1.62181 1.63095 1.67513 Alpha virt. eigenvalues -- 1.73420 1.76177 1.99738 2.08578 2.22871 Alpha virt. eigenvalues -- 2.62214 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.262763 0.398008 0.545341 -0.054687 -0.051229 0.281996 2 H 0.398008 0.459693 -0.041039 0.002308 -0.002104 -0.040227 3 C 0.545341 -0.041039 5.195991 0.399756 0.395943 -0.080861 4 H -0.054687 0.002308 0.399756 0.468378 -0.021590 -0.001941 5 H -0.051229 -0.002104 0.395943 -0.021590 0.466388 0.002643 6 C 0.281996 -0.040227 -0.080861 -0.001941 0.002643 5.442410 7 H -0.046775 -0.000627 0.001044 0.000060 -0.000061 0.385752 8 H -0.048450 0.002180 0.001749 0.002215 0.000056 0.391853 9 C -0.087207 -0.000213 0.000864 0.000070 -0.000070 0.243161 10 H 0.000280 0.000202 0.000937 0.000070 -0.000011 -0.043916 11 H -0.000280 0.001522 0.000221 0.000004 0.000000 -0.044991 12 C 0.003907 -0.000039 -0.000027 -0.000002 0.000001 -0.065657 13 H -0.000037 0.000000 0.000000 0.000000 0.000000 0.002250 14 C -0.000019 0.000000 0.000000 0.000000 0.000000 -0.004993 15 H 0.000034 0.000000 -0.000001 0.000000 0.000000 0.000925 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000052 7 8 9 10 11 12 1 C -0.046775 -0.048450 -0.087207 0.000280 -0.000280 0.003907 2 H -0.000627 0.002180 -0.000213 0.000202 0.001522 -0.000039 3 C 0.001044 0.001749 0.000864 0.000937 0.000221 -0.000027 4 H 0.000060 0.002215 0.000070 0.000070 0.000004 -0.000002 5 H -0.000061 0.000056 -0.000070 -0.000011 0.000000 0.000001 6 C 0.385752 0.391853 0.243161 -0.043916 -0.044991 -0.065657 7 H 0.505872 -0.024272 -0.049062 0.003376 -0.001962 0.000405 8 H -0.024272 0.493007 -0.042662 -0.002017 0.003087 -0.000163 9 C -0.049062 -0.042662 5.454746 0.381408 0.384042 0.270198 10 H 0.003376 -0.002017 0.381408 0.503650 -0.027949 -0.046831 11 H -0.001962 0.003087 0.384042 -0.027949 0.515715 -0.048994 12 C 0.000405 -0.000163 0.270198 -0.046831 -0.048994 5.243225 13 H -0.000012 -0.000008 -0.041546 -0.000705 -0.000779 0.403690 14 C 0.000793 0.000925 -0.070857 0.000891 0.001086 0.546091 15 H 0.000507 0.000385 -0.002890 0.000057 0.000055 -0.051098 16 H -0.000017 -0.000016 0.002538 -0.000050 -0.000052 -0.051176 13 14 15 16 1 C -0.000037 -0.000019 0.000034 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 -0.000001 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.002250 -0.004993 0.000925 0.000052 7 H -0.000012 0.000793 0.000507 -0.000017 8 H -0.000008 0.000925 0.000385 -0.000016 9 C -0.041546 -0.070857 -0.002890 0.002538 10 H -0.000705 0.000891 0.000057 -0.000050 11 H -0.000779 0.001086 0.000055 -0.000052 12 C 0.403690 0.546091 -0.051098 -0.051176 13 H 0.461659 -0.044319 0.002227 -0.002686 14 C -0.044319 5.208900 0.398956 0.397241 15 H 0.002227 0.398956 0.464376 -0.022205 16 H -0.002686 0.397241 -0.022205 0.465272 Mulliken charges: 1 1 C -0.203643 2 H 0.220336 3 C -0.419919 4 H 0.205362 5 H 0.210036 6 C -0.468456 7 H 0.224980 8 H 0.222131 9 C -0.442521 10 H 0.230607 11 H 0.219275 12 C -0.203530 13 H 0.220267 14 C -0.434693 15 H 0.208671 16 H 0.211099 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016693 3 C -0.004521 6 C -0.021344 9 C 0.007360 12 C 0.016737 14 C -0.014924 Electronic spatial extent (au): = 851.0773 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0279 Y= 0.2903 Z= 0.0438 Tot= 0.2949 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4123 YY= -38.1438 ZZ= -40.2024 XY= -0.2800 XZ= -0.0054 YZ= 0.8470 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5072 YY= 0.7757 ZZ= -1.2829 XY= -0.2800 XZ= -0.0054 YZ= 0.8470 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5927 YYY= 0.0901 ZZZ= 0.7335 XYY= 4.5111 XXY= 2.5035 XXZ= -3.7589 XZZ= -4.2733 YZZ= 0.6299 YYZ= -0.0366 XYZ= -5.0303 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -892.0812 YYYY= -142.4211 ZZZZ= -81.5559 XXXY= -13.2832 XXXZ= 0.6195 YYYX= -0.3546 YYYZ= 1.4665 ZZZX= 1.0804 ZZZY= 1.8031 XXYY= -182.6351 XXZZ= -185.1358 YYZZ= -35.7193 XXYZ= 5.6816 YYXZ= 0.7680 ZZXY= 1.9137 N-N= 2.153623154681D+02 E-N=-9.688917796553D+02 KE= 2.312793816073D+02 1|1| IMPERIAL COLLEGE-CHWS-136|FOpt|RHF|3-21G|C6H10|AM2912|28-Jan-2015 |0||# opt rhf/3-21g geom=connectivity||Opt Anti 4||0,1|C,-0.3953361872 ,1.9111464841,-0.04593036|H,-1.0078272824,2.0239008253,-0.9245133471|C ,-0.4584364162,2.8105768403,0.9127404502|H,0.1373836288,2.7318922677,1 .8035665708|H,-1.1054688666,3.6644549076,0.8466934434|C,0.4773854745,0 .6794538047,-0.0148561743|H,1.1037033496,0.6567742965,-0.9015667891|H, 1.1271051388,0.7099615264,0.8520960665|C,-0.3821343553,-0.602526653,0. 0267497567|H,-1.0060552515,-0.5725106916,0.9157941653|H,-1.0592624542, -0.6034810225,-0.8244725084|C,0.3968516848,-1.8996593728,0.0208677157| H,-0.2156976117,-2.784852483,0.0486872829|C,1.706083146,-2.033372475,- 0.0117697543|H,2.3754534904,-1.1956759628,-0.039336536|H,2.1661013121, -3.0032047019,-0.0116923323||Version=EM64W-G09RevD.01|State=1-A|HF=-23 1.6909705|RMSD=3.188e-009|RMSF=3.907e-005|Dipole=-0.1018591,-0.0407421 ,-0.0377474|Quadrupole=0.5024117,0.1860535,-0.6884653,-0.258604,0.7547 434,0.3392752|PG=C01 [X(C6H10)]||@ ON THE SURVIVAL OF THE FITTEST - "STRONG REPRESENTATIVES FROM EACH PAST ERA THRIVE TODAY, SUCH AS PROGRAMMING IN THE THIRTY YEAR OLD LANGUAGE KNOWN AS FORTRAN, AND EVEN IN THE ANCIENT SCRIPT KNOWN AS DIRECT MACHINE CODE. SOME PEOPLE MIGHT LOOK ON SUCH RELICS AS LIVING FOSSILS; OTHERS WOULD POINT OUT THAT EVEN A VERY OLD SPECIES MIGHT STILL BE FILLING A PARTICULAR ECOLOGICAL NICHE." -- ALAN KAY, SCI.AM. SEPTEMBER 1984 Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 28 12:26:03 2015.