Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1824. 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 17-Mar-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\an ti_4_trial.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt hf/3-21g geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 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=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=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; ------------ anti_4_trial ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -5.56555 0.9383 0. H -5.03239 0.0106 0. H -6.63555 0.9383 0. C -4.89028 2.11328 0. H -5.42344 3.04099 0. C -2.79246 1.94279 0.32403 H -2.29877 1.2029 -0.27072 H -2.24189 2.09926 1.22807 C -2.66508 3.84628 -0.383 H -3.15194 4.51923 0.29154 H -3.14631 3.88804 -1.33777 C -0.71771 4.49035 0.28357 H -0.4079 5.27463 -0.37508 C 0.20247 3.78702 0.98724 H -0.10734 3.00274 1.64589 H 1.24239 4.01676 0.88381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 2.1295 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 2.0345 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 2.1567 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.2269 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.8865 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.2269 estimate D2E/DX2 ! ! A5 A(1,4,6) 114.9263 estimate D2E/DX2 ! ! A6 A(5,4,6) 124.0748 estimate D2E/DX2 ! ! A7 A(4,6,7) 115.17 estimate D2E/DX2 ! ! A8 A(4,6,8) 128.59 estimate D2E/DX2 ! ! A9 A(4,6,9) 86.2098 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 115.144 estimate D2E/DX2 ! ! A12 A(8,6,9) 97.157 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.9285 estimate D2E/DX2 ! ! A14 A(6,9,11) 108.5688 estimate D2E/DX2 ! ! A15 A(6,9,12) 103.2103 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 91.6149 estimate D2E/DX2 ! ! A18 A(11,9,12) 132.0841 estimate D2E/DX2 ! ! A19 A(9,12,13) 106.8626 estimate D2E/DX2 ! ! A20 A(9,12,14) 128.2128 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.2269 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.2269 estimate D2E/DX2 ! ! A23 A(12,14,16) 119.8865 estimate D2E/DX2 ! ! A24 A(15,14,16) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -9.6594 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 170.3406 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 48.0296 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -99.7714 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 164.0931 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -142.0507 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 70.1483 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -25.9872 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 66.0945 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -53.6301 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 162.7498 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -177.817 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 62.4585 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -81.1616 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -62.346 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 177.9295 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 34.3094 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 156.0574 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 0.8074 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -93.0346 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 111.7155 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 25.3103 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -129.9397 estimate D2E/DX2 ! ! D26 D(9,12,14,15) -27.6265 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 152.3735 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 180.0 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.0 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 -5.565553 0.938303 0.000000 2 1 0 -5.032389 0.010598 0.000000 3 1 0 -6.635553 0.938303 0.000000 4 6 0 -4.890278 2.113281 0.000000 5 1 0 -5.423442 3.040986 0.000000 6 6 0 -2.792460 1.942794 0.324031 7 1 0 -2.298767 1.202901 -0.270718 8 1 0 -2.241889 2.099260 1.228072 9 6 0 -2.665079 3.846277 -0.383003 10 1 0 -3.151941 4.519228 0.291535 11 1 0 -3.146307 3.888035 -1.337768 12 6 0 -0.717713 4.490354 0.283573 13 1 0 -0.407903 5.274633 -0.375079 14 6 0 0.202473 3.787017 0.987238 15 1 0 -0.107337 3.002737 1.645891 16 1 0 1.242385 4.016765 0.883809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.852234 0.000000 4 C 1.355200 2.107479 2.103938 0.000000 5 H 2.107479 3.055514 2.427032 1.070000 0.000000 6 C 2.967161 2.975846 3.985394 2.129532 2.869336 7 H 3.288645 2.994589 4.353276 2.760074 3.635304 8 H 3.728636 3.695614 4.707469 2.919302 3.537978 9 C 4.125015 4.523635 4.936361 2.846310 2.898922 10 H 4.328226 4.893753 5.004355 2.982515 2.725786 11 H 4.042684 4.514581 4.760817 2.825033 2.773529 12 C 6.016563 6.226159 6.907844 4.810530 4.932035 13 H 6.748762 7.016881 7.597899 5.497866 5.503227 14 C 6.508450 6.529912 7.473179 5.450885 5.760392 15 H 6.063247 5.993162 7.041906 5.135817 5.565195 16 H 7.523700 7.496885 8.504114 6.481816 6.794595 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747302 0.000000 9 C 2.034544 2.670997 2.413860 0.000000 10 H 2.601595 3.470167 2.749826 1.070000 0.000000 11 H 2.582779 3.011123 3.255952 1.070000 1.747302 12 C 3.285768 3.689758 2.988732 2.156710 2.434413 13 H 4.156443 4.490575 4.002073 2.671163 2.923142 14 C 3.579193 3.810027 2.980172 3.178668 3.503174 15 H 3.175008 3.422742 2.355240 3.371945 3.661097 16 H 4.571070 4.668032 3.991930 4.111224 4.462439 11 12 13 14 15 11 H 0.000000 12 C 2.981545 0.000000 13 H 3.216875 1.070000 0.000000 14 C 4.078012 1.355200 2.107479 0.000000 15 H 4.349863 2.107479 3.055514 1.070000 0.000000 16 H 4.920630 2.103938 2.427032 1.070000 1.852234 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 3.400863 -0.336485 -0.003774 2 1 0 3.381447 -1.298476 0.464304 3 1 0 4.333100 0.085761 -0.316092 4 6 0 2.248788 0.348961 -0.202407 5 1 0 2.268204 1.310952 -0.670485 6 6 0 0.469304 -0.757468 0.177269 7 1 0 0.455763 -1.293910 1.102983 8 1 0 -0.179080 -1.239860 -0.524014 9 6 0 -0.481723 1.040885 0.206279 10 1 0 -0.450280 1.485810 -0.766322 11 1 0 0.016392 1.678495 0.906447 12 6 0 -2.556422 0.505269 -0.038951 13 1 0 -3.134419 1.303921 0.376949 14 6 0 -3.093555 -0.732701 -0.163389 15 1 0 -2.515558 -1.531354 -0.579289 16 1 0 -4.099097 -0.912106 0.155356 --------------------------------------------------------------------- Rotational constants (GHZ): 9.2262378 1.0676200 0.9787827 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 186.6517294490 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= 1.49D-02 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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4720796. 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) = -231.380963418 A.U. after 14 cycles NFock= 14 Conv=0.47D-08 -V/T= 2.0082 ********************************************************************** 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 -- -11.23711 -11.22792 -11.22364 -11.20081 -11.17574 Alpha occ. eigenvalues -- -11.16538 -1.02816 -1.01290 -0.92414 -0.85249 Alpha occ. eigenvalues -- -0.76952 -0.75130 -0.62784 -0.61538 -0.58419 Alpha occ. eigenvalues -- -0.56786 -0.55046 -0.54359 -0.44101 -0.41114 Alpha occ. eigenvalues -- -0.37670 -0.35277 -0.31334 Alpha virt. eigenvalues -- 0.12516 0.14313 0.18450 0.21637 0.22484 Alpha virt. eigenvalues -- 0.28178 0.30089 0.32069 0.32350 0.33273 Alpha virt. eigenvalues -- 0.36499 0.37240 0.39957 0.42794 0.46256 Alpha virt. eigenvalues -- 0.54506 0.57238 0.82152 0.85503 0.89747 Alpha virt. eigenvalues -- 0.94628 0.96572 0.97089 1.01447 1.02912 Alpha virt. eigenvalues -- 1.05516 1.07789 1.08413 1.10608 1.13138 Alpha virt. eigenvalues -- 1.15522 1.17654 1.22460 1.29321 1.33786 Alpha virt. eigenvalues -- 1.34449 1.34939 1.36091 1.37804 1.38079 Alpha virt. eigenvalues -- 1.40067 1.44406 1.49772 1.57753 1.58872 Alpha virt. eigenvalues -- 1.63312 1.69867 1.85676 1.91661 2.00741 Alpha virt. eigenvalues -- 2.30936 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.251571 0.392134 0.379208 0.515202 -0.059583 -0.029109 2 H 0.392134 0.445041 -0.019325 -0.045808 0.001992 -0.003672 3 H 0.379208 -0.019325 0.474019 -0.051719 -0.000460 0.001305 4 C 0.515202 -0.045808 -0.051719 5.164836 0.383103 0.296202 5 H -0.059583 0.001992 -0.000460 0.383103 0.455891 -0.009757 6 C -0.029109 -0.003672 0.001305 0.296202 -0.009757 5.194207 7 H 0.000921 0.000473 -0.000019 -0.013467 0.000166 0.358759 8 H -0.000102 0.000039 -0.000003 -0.004723 0.000144 0.356236 9 C 0.000452 0.000005 -0.000028 -0.033622 -0.000089 0.284470 10 H 0.000014 0.000000 -0.000001 -0.000661 0.000665 -0.013721 11 H -0.000076 0.000000 0.000003 0.002411 0.000172 -0.020767 12 C -0.000001 0.000000 0.000000 0.000255 -0.000007 -0.014275 13 H 0.000000 0.000000 0.000000 -0.000002 0.000000 0.000313 14 C 0.000000 0.000000 0.000000 0.000005 0.000000 -0.001351 15 H 0.000000 0.000000 0.000000 -0.000008 0.000000 0.001204 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000020 7 8 9 10 11 12 1 C 0.000921 -0.000102 0.000452 0.000014 -0.000076 -0.000001 2 H 0.000473 0.000039 0.000005 0.000000 0.000000 0.000000 3 H -0.000019 -0.000003 -0.000028 -0.000001 0.000003 0.000000 4 C -0.013467 -0.004723 -0.033622 -0.000661 0.002411 0.000255 5 H 0.000166 0.000144 -0.000089 0.000665 0.000172 -0.000007 6 C 0.358759 0.356236 0.284470 -0.013721 -0.020767 -0.014275 7 H 0.489789 -0.043415 -0.009261 0.000358 -0.000233 0.000055 8 H -0.043415 0.489766 -0.028504 -0.000327 0.000915 0.001143 9 C -0.009261 -0.028504 5.242322 0.354602 0.353144 0.269307 10 H 0.000358 -0.000327 0.354602 0.517287 -0.044041 -0.030148 11 H -0.000233 0.000915 0.353144 -0.044041 0.497975 -0.001816 12 C 0.000055 0.001143 0.269307 -0.030148 -0.001816 5.191130 13 H -0.000002 -0.000004 -0.021124 0.000807 0.000118 0.373350 14 C 0.000135 -0.000310 -0.010420 0.000358 -0.000057 0.538823 15 H 0.000064 0.000963 -0.001584 0.000110 0.000001 -0.048795 16 H -0.000003 0.000009 0.000821 -0.000023 -0.000002 -0.053587 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000002 0.000005 -0.000008 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000313 -0.001351 0.001204 -0.000020 7 H -0.000002 0.000135 0.000064 -0.000003 8 H -0.000004 -0.000310 0.000963 0.000009 9 C -0.021124 -0.010420 -0.001584 0.000821 10 H 0.000807 0.000358 0.000110 -0.000023 11 H 0.000118 -0.000057 0.000001 -0.000002 12 C 0.373350 0.538823 -0.048795 -0.053587 13 H 0.506669 -0.064624 0.002818 -0.002688 14 C -0.064624 5.258029 0.382459 0.390602 15 H 0.002818 0.382459 0.475162 -0.021942 16 H -0.002688 0.390602 -0.021942 0.463247 Mulliken charges: 1 1 C -0.450632 2 H 0.229119 3 H 0.217020 4 C -0.212004 5 H 0.227763 6 C -0.400026 7 H 0.215680 8 H 0.228174 9 C -0.400492 10 H 0.214721 11 H 0.212253 12 C -0.225432 13 H 0.204368 14 C -0.493647 15 H 0.209548 16 H 0.223586 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004493 4 C 0.015759 6 C 0.043828 9 C 0.026481 12 C -0.021064 14 C -0.060512 Electronic spatial extent (au): = 1175.6062 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8971 Y= 0.1084 Z= 0.0989 Tot= 0.9090 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.2454 YY= -35.3020 ZZ= -42.3335 XY= 1.6038 XZ= -1.2437 YZ= -1.0741 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7149 YY= 2.6583 ZZ= -4.3732 XY= 1.6038 XZ= -1.2437 YZ= -1.0741 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.9124 YYY= 0.2544 ZZZ= 1.0771 XYY= 0.9709 XXY= -1.1980 XXZ= 3.0044 XZZ= 1.6078 YZZ= 0.1075 YYZ= 0.8205 XYZ= -6.2017 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1262.9110 YYYY= -186.3826 ZZZZ= -66.2966 XXXY= 12.1362 XXXZ= -41.0517 YYYX= 3.2678 YYYZ= -1.7331 ZZZX= -0.7271 ZZZY= -2.6060 XXYY= -250.3153 XXZZ= -270.4417 YYZZ= -39.7363 XXYZ= -9.4248 YYXZ= 1.4622 ZZXY= 1.1103 N-N= 1.866517294490D+02 E-N=-9.096607953839D+02 KE= 2.295022026386D+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 0.034970963 0.048131185 -0.002664603 2 1 -0.004550079 -0.002646436 0.003994139 3 1 -0.003985625 -0.003611354 -0.006235103 4 6 0.047810710 -0.087174110 0.035905124 5 1 0.017155783 0.011160410 0.001674018 6 6 -0.069250409 0.126967994 -0.058908723 7 1 -0.011252958 0.000102623 -0.016667732 8 1 -0.025314239 -0.004444538 0.020444055 9 6 0.068086647 -0.059428466 0.091711277 10 1 -0.012585857 -0.010121130 0.009770007 11 1 0.026285661 0.003889918 -0.019618720 12 6 -0.020209338 -0.049462129 -0.044767759 13 1 0.000070704 0.005388457 -0.000244264 14 6 -0.055901513 0.022690704 -0.021931228 15 1 0.006047761 -0.007653649 -0.002847351 16 1 0.002621788 0.006210520 0.010386862 ------------------------------------------------------------------- Cartesian Forces: Max 0.126967994 RMS 0.037753375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.097745444 RMS 0.024222653 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 --- 0.00230 0.00230 0.00230 0.01215 0.01631 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.03373 Eigenvalues --- 0.04031 0.06382 0.06390 0.06483 0.06829 Eigenvalues --- 0.07765 0.07950 0.08250 0.08846 0.11980 Eigenvalues --- 0.15217 0.15801 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.21106 0.21546 0.22027 0.22265 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.53555117D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.394 Iteration 1 RMS(Cart)= 0.06704651 RMS(Int)= 0.00064861 Iteration 2 RMS(Cart)= 0.00159081 RMS(Int)= 0.00025095 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00025095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00003 0.00000 0.00002 0.00002 2.02203 R2 2.02201 0.00399 0.00000 0.00299 0.00299 2.02500 R3 2.56096 -0.04948 0.00000 -0.02816 -0.02816 2.53279 R4 2.02201 0.00113 0.00000 0.00085 0.00085 2.02285 R5 4.02423 -0.09775 0.00000 -0.17377 -0.17377 3.85046 R6 2.02201 0.00400 0.00000 0.00300 0.00300 2.02501 R7 2.02201 0.00360 0.00000 0.00270 0.00270 2.02471 R8 3.84473 -0.08969 0.00000 -0.14985 -0.14985 3.69488 R9 2.02201 0.00552 0.00000 0.00414 0.00414 2.02615 R10 2.02201 0.00584 0.00000 0.00438 0.00438 2.02638 R11 4.07559 -0.08601 0.00000 -0.15533 -0.15533 3.92026 R12 2.02201 0.00412 0.00000 0.00309 0.00309 2.02510 R13 2.56096 -0.05057 0.00000 -0.02879 -0.02879 2.53217 R14 2.02201 0.00211 0.00000 0.00158 0.00158 2.02359 R15 2.02201 0.00288 0.00000 0.00216 0.00216 2.02417 A1 2.09241 -0.00598 0.00000 -0.00752 -0.00753 2.08489 A2 2.09836 0.00466 0.00000 0.00586 0.00586 2.10422 A3 2.09241 0.00132 0.00000 0.00166 0.00166 2.09407 A4 2.09836 0.01318 0.00000 0.01852 0.01853 2.11689 A5 2.00584 0.01428 0.00000 0.01530 0.01529 2.02113 A6 2.16551 -0.02675 0.00000 -0.03214 -0.03218 2.13333 A7 2.01010 -0.01276 0.00000 -0.01519 -0.01518 1.99491 A8 2.24432 -0.01888 0.00000 -0.03116 -0.03211 2.21221 A9 1.50465 0.04358 0.00000 0.04971 0.05037 1.55501 A10 1.91063 0.01925 0.00000 0.02428 0.02392 1.93455 A11 2.00964 -0.02290 0.00000 -0.02677 -0.02663 1.98301 A12 1.69571 -0.00554 0.00000 0.00721 0.00815 1.70386 A13 1.91861 -0.01555 0.00000 -0.02072 -0.02099 1.89762 A14 1.89488 0.00620 0.00000 0.01006 0.01009 1.90497 A15 1.80136 0.02172 0.00000 0.02282 0.02286 1.82422 A16 1.91063 0.00812 0.00000 0.01243 0.01272 1.92335 A17 1.59898 0.01191 0.00000 0.02296 0.02330 1.62228 A18 2.30530 -0.03410 0.00000 -0.04879 -0.04869 2.25661 A19 1.86510 0.01035 0.00000 0.01266 0.01263 1.87774 A20 2.23774 -0.01478 0.00000 -0.01460 -0.01462 2.22312 A21 2.09836 0.00654 0.00000 0.00833 0.00831 2.10666 A22 2.09836 0.00669 0.00000 0.00841 0.00840 2.10676 A23 2.09241 -0.00041 0.00000 -0.00051 -0.00052 2.09189 A24 2.09241 -0.00628 0.00000 -0.00790 -0.00791 2.08451 D1 3.14159 0.00263 0.00000 0.00405 0.00393 -3.13767 D2 -0.16859 0.00435 0.00000 0.01121 0.01133 -0.15725 D3 0.00000 0.00461 0.00000 0.00837 0.00825 0.00825 D4 2.97300 0.00632 0.00000 0.01553 0.01565 2.98866 D5 0.83827 -0.00855 0.00000 -0.01847 -0.01827 0.82000 D6 -1.74134 0.01250 0.00000 0.02185 0.02145 -1.71989 D7 2.86397 -0.01472 0.00000 -0.02633 -0.02589 2.83808 D8 -2.47925 -0.00218 0.00000 -0.00522 -0.00518 -2.48443 D9 1.22432 0.01887 0.00000 0.03510 0.03454 1.25886 D10 -0.45356 -0.00834 0.00000 -0.01307 -0.01280 -0.46636 D11 1.15357 -0.01010 0.00000 -0.01578 -0.01538 1.13819 D12 -0.93602 -0.01454 0.00000 -0.02474 -0.02439 -0.96042 D13 2.84052 0.00719 0.00000 0.01265 0.01289 2.85342 D14 -3.10349 -0.00655 0.00000 -0.01253 -0.01255 -3.11605 D15 1.09011 -0.01099 0.00000 -0.02149 -0.02157 1.06853 D16 -1.41654 0.01074 0.00000 0.01589 0.01572 -1.40082 D17 -1.08814 0.00432 0.00000 0.01017 0.01000 -1.07814 D18 3.10545 -0.00012 0.00000 0.00121 0.00098 3.10644 D19 0.59881 0.02161 0.00000 0.03859 0.03827 0.63708 D20 2.72372 0.00887 0.00000 0.01261 0.01243 2.73615 D21 0.01409 0.00059 0.00000 -0.00686 -0.00704 0.00706 D22 -1.62376 -0.00149 0.00000 -0.00006 0.00020 -1.62356 D23 1.94980 -0.00976 0.00000 -0.01954 -0.01927 1.93054 D24 0.44175 0.00495 0.00000 0.01646 0.01637 0.45811 D25 -2.26788 -0.00333 0.00000 -0.00302 -0.00310 -2.27098 D26 -0.48217 0.01116 0.00000 0.02530 0.02531 -0.45687 D27 2.65942 0.01477 0.00000 0.03319 0.03320 2.69262 D28 3.14159 0.00211 0.00000 0.00372 0.00372 -3.13788 D29 0.00000 0.00572 0.00000 0.01162 0.01161 0.01161 Item Value Threshold Converged? Maximum Force 0.097745 0.000450 NO RMS Force 0.024223 0.000300 NO Maximum Displacement 0.161288 0.001800 NO RMS Displacement 0.067815 0.001200 NO Predicted change in Energy=-5.624152D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.486577 0.952977 0.005312 2 1 0 -4.947039 0.028980 -0.001900 3 1 0 -6.557985 0.937669 -0.006473 4 6 0 -4.833620 2.123317 0.023913 5 1 0 -5.361640 3.054409 0.034881 6 6 0 -2.821387 2.011562 0.324147 7 1 0 -2.325662 1.277416 -0.278835 8 1 0 -2.302221 2.158227 1.249843 9 6 0 -2.649083 3.834505 -0.361551 10 1 0 -3.148738 4.503809 0.310736 11 1 0 -3.094295 3.887416 -1.335639 12 6 0 -0.766280 4.447264 0.257472 13 1 0 -0.448710 5.231751 -0.399895 14 6 0 0.128280 3.740786 0.961859 15 1 0 -0.188706 2.954620 1.616192 16 1 0 1.171911 3.966766 0.877519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070011 0.000000 3 H 1.071582 1.849563 0.000000 4 C 1.340296 2.097564 2.092873 0.000000 5 H 2.105351 3.053927 2.431777 1.070448 0.000000 6 C 2.885393 2.924950 3.901886 2.037575 2.761175 7 H 3.190201 2.916660 4.254664 2.664031 3.531754 8 H 3.625136 3.618786 4.602132 2.812846 3.411644 9 C 4.060685 4.460041 4.878243 2.801598 2.850205 10 H 4.262298 4.832776 4.943778 2.930502 2.659660 11 H 4.016478 4.483196 4.739709 2.825895 2.777243 12 C 5.878335 6.088288 6.777224 4.690260 4.806966 13 H 6.622100 6.889281 7.477778 5.391606 5.391357 14 C 6.341411 6.361226 7.314457 5.302491 5.609779 15 H 5.888035 5.815438 6.875234 4.980126 5.410152 16 H 7.360648 7.329467 8.349141 6.339823 6.650543 6 7 8 9 10 6 C 0.000000 7 H 1.071588 0.000000 8 H 1.071428 1.764437 0.000000 9 C 1.955247 2.578788 2.350917 0.000000 10 H 2.513690 3.381518 2.664633 1.072191 0.000000 11 H 2.519563 2.918858 3.209703 1.072316 1.758823 12 C 3.187563 3.573126 2.929779 2.074514 2.383724 13 H 4.064905 4.378855 3.950150 2.606800 2.885316 14 C 3.478136 3.691795 2.914578 3.077977 3.427100 15 H 3.080544 3.312208 2.288100 3.277060 3.586920 16 H 4.480567 4.561006 3.934340 4.019052 4.390634 11 12 13 14 15 11 H 0.000000 12 C 2.875949 0.000000 13 H 3.111587 1.071635 0.000000 14 C 3.960428 1.339967 2.100064 0.000000 15 H 4.245688 2.099452 3.052464 1.070836 0.000000 16 H 4.806754 2.090914 2.420410 1.071142 1.849691 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 3.325651 -0.341773 0.020495 2 1 0 3.302889 -1.296549 0.502998 3 1 0 4.266497 0.075827 -0.277340 4 6 0 2.190722 0.333620 -0.207922 5 1 0 2.199662 1.287887 -0.692848 6 6 0 0.463925 -0.686441 0.151743 7 1 0 0.446764 -1.208297 1.087517 8 1 0 -0.150475 -1.182275 -0.572563 9 6 0 -0.497883 1.015537 0.186212 10 1 0 -0.452882 1.456180 -0.790211 11 1 0 -0.039366 1.664104 0.906618 12 6 0 -2.493403 0.489666 -0.025843 13 1 0 -3.083174 1.285326 0.383422 14 6 0 -3.000691 -0.744424 -0.149101 15 1 0 -2.410317 -1.540330 -0.554910 16 1 0 -4.009518 -0.938984 0.153817 --------------------------------------------------------------------- Rotational constants (GHZ): 9.6849649 1.1216389 1.0287894 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 190.3801185936 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= 1.38D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\anti_4_trial.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.004302 0.000480 -0.001899 Ang= 0.54 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4721169. 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) = -231.440556803 A.U. after 12 cycles NFock= 12 Conv=0.99D-08 -V/T= 2.0077 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 0.022342895 0.035206669 -0.002868474 2 1 -0.003972476 -0.002795158 0.003791411 3 1 -0.002759249 -0.003861065 -0.005798311 4 6 0.062235756 -0.068703732 0.036217880 5 1 0.014651621 0.008547767 0.001130512 6 6 -0.069883838 0.123884455 -0.060139004 7 1 -0.009449616 0.000038109 -0.011989218 8 1 -0.024291630 -0.007959404 0.017260452 9 6 0.068214720 -0.055132792 0.091018594 10 1 -0.013451701 -0.008944520 0.005869073 11 1 0.025298168 0.004346536 -0.014999307 12 6 -0.035082876 -0.043886369 -0.054581599 13 1 0.000143486 0.004624148 0.001241324 14 6 -0.041662570 0.016292398 -0.013146773 15 1 0.005815969 -0.007150921 -0.003451960 16 1 0.001851339 0.005493880 0.010445401 ------------------------------------------------------------------- Cartesian Forces: Max 0.123884455 RMS 0.036169906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.097866449 RMS 0.022789527 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.96D-02 DEPred=-5.62D-02 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.15D-01 DXNew= 5.0454D-01 9.4646D-01 Trust test= 1.06D+00 RLast= 3.15D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.09158383 RMS(Int)= 0.02640553 Iteration 2 RMS(Cart)= 0.06173896 RMS(Int)= 0.00153832 Iteration 3 RMS(Cart)= 0.00007503 RMS(Int)= 0.00153791 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00153791 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02203 0.00039 0.00004 0.00000 0.00004 2.02207 R2 2.02500 0.00288 0.00598 0.00000 0.00598 2.03097 R3 2.53279 -0.03247 -0.05633 0.00000 -0.05633 2.47646 R4 2.02285 0.00022 0.00169 0.00000 0.00169 2.02454 R5 3.85046 -0.09787 -0.34755 0.00000 -0.34755 3.50291 R6 2.02501 0.00235 0.00600 0.00000 0.00600 2.03101 R7 2.02471 0.00205 0.00540 0.00000 0.00540 2.03010 R8 3.69488 -0.08552 -0.29970 0.00000 -0.29970 3.39518 R9 2.02615 0.00437 0.00828 0.00000 0.00828 2.03443 R10 2.02638 0.00334 0.00875 0.00000 0.00875 2.03514 R11 3.92026 -0.08759 -0.31065 0.00000 -0.31065 3.60961 R12 2.02510 0.00267 0.00618 0.00000 0.00618 2.03128 R13 2.53217 -0.03365 -0.05757 0.00000 -0.05757 2.47460 R14 2.02359 0.00142 0.00316 0.00000 0.00316 2.02675 R15 2.02417 0.00214 0.00432 0.00000 0.00432 2.02848 A1 2.08489 -0.00585 -0.01505 0.00000 -0.01507 2.06982 A2 2.10422 0.00384 0.01172 0.00000 0.01171 2.11592 A3 2.09407 0.00200 0.00332 0.00000 0.00330 2.09737 A4 2.11689 0.00950 0.03707 0.00000 0.03710 2.15399 A5 2.02113 0.01484 0.03058 0.00000 0.03047 2.05160 A6 2.13333 -0.02363 -0.06437 0.00000 -0.06459 2.06874 A7 1.99491 -0.01096 -0.03036 0.00000 -0.03038 1.96453 A8 2.21221 -0.01927 -0.06422 0.00000 -0.06983 2.14237 A9 1.55501 0.04118 0.10074 0.00000 0.10422 1.65924 A10 1.93455 0.01583 0.04784 0.00000 0.04549 1.98004 A11 1.98301 -0.02022 -0.05326 0.00000 -0.05205 1.93096 A12 1.70386 -0.00197 0.01630 0.00000 0.02174 1.72560 A13 1.89762 -0.01364 -0.04198 0.00000 -0.04354 1.85409 A14 1.90497 0.00633 0.02017 0.00000 0.02043 1.92540 A15 1.82422 0.02003 0.04573 0.00000 0.04593 1.87015 A16 1.92335 0.00620 0.02544 0.00000 0.02716 1.95052 A17 1.62228 0.01284 0.04660 0.00000 0.04850 1.67078 A18 2.25661 -0.03215 -0.09738 0.00000 -0.09676 2.15985 A19 1.87774 0.00992 0.02526 0.00000 0.02509 1.90283 A20 2.22312 -0.01256 -0.02924 0.00000 -0.02939 2.19372 A21 2.10666 0.00500 0.01661 0.00000 0.01647 2.12313 A22 2.10676 0.00587 0.01680 0.00000 0.01675 2.12351 A23 2.09189 0.00028 -0.00105 0.00000 -0.00110 2.09079 A24 2.08451 -0.00617 -0.01581 0.00000 -0.01586 2.06865 D1 -3.13767 0.00209 0.00785 0.00000 0.00714 -3.13053 D2 -0.15725 0.00464 0.02267 0.00000 0.02338 -0.13387 D3 0.00825 0.00374 0.01649 0.00000 0.01578 0.02403 D4 2.98866 0.00629 0.03131 0.00000 0.03202 3.02068 D5 0.82000 -0.00935 -0.03654 0.00000 -0.03508 0.78493 D6 -1.71989 0.01286 0.04290 0.00000 0.04010 -1.67978 D7 2.83808 -0.01377 -0.05178 0.00000 -0.04895 2.78913 D8 -2.48443 -0.00338 -0.01036 0.00000 -0.00989 -2.49432 D9 1.25886 0.01883 0.06909 0.00000 0.06529 1.32415 D10 -0.46636 -0.00780 -0.02559 0.00000 -0.02376 -0.49012 D11 1.13819 -0.01014 -0.03075 0.00000 -0.02813 1.11006 D12 -0.96042 -0.01324 -0.04879 0.00000 -0.04653 -1.00695 D13 2.85342 0.00737 0.02579 0.00000 0.02742 2.88084 D14 -3.11605 -0.00654 -0.02511 0.00000 -0.02517 -3.14122 D15 1.06853 -0.00965 -0.04314 0.00000 -0.04357 1.02496 D16 -1.40082 0.01096 0.03143 0.00000 0.03038 -1.37044 D17 -1.07814 0.00312 0.02000 0.00000 0.01880 -1.05935 D18 3.10644 0.00001 0.00197 0.00000 0.00040 3.10683 D19 0.63708 0.02062 0.07654 0.00000 0.07435 0.71143 D20 2.73615 0.00778 0.02486 0.00000 0.02372 2.75987 D21 0.00706 -0.00064 -0.01407 0.00000 -0.01518 -0.00812 D22 -1.62356 0.00033 0.00040 0.00000 0.00200 -1.62155 D23 1.93054 -0.00808 -0.03853 0.00000 -0.03690 1.89364 D24 0.45811 0.00472 0.03273 0.00000 0.03222 0.49033 D25 -2.27098 -0.00369 -0.00620 0.00000 -0.00669 -2.27766 D26 -0.45687 0.01154 0.05061 0.00000 0.05066 -0.40621 D27 2.69262 0.01472 0.06640 0.00000 0.06644 2.75906 D28 -3.13788 0.00192 0.00743 0.00000 0.00739 -3.13049 D29 0.01161 0.00510 0.02322 0.00000 0.02317 0.03478 Item Value Threshold Converged? Maximum Force 0.097866 0.000450 NO RMS Force 0.022790 0.000300 NO Maximum Displacement 0.344162 0.001800 NO RMS Displacement 0.140444 0.001200 NO Predicted change in Energy=-1.124202D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.318431 0.990993 0.019728 2 1 0 -4.764917 0.075478 -0.000866 3 1 0 -6.391672 0.943984 -0.012250 4 6 0 -4.711152 2.151268 0.068240 5 1 0 -5.230179 3.087952 0.100018 6 6 0 -2.874547 2.147811 0.319096 7 1 0 -2.375248 1.424595 -0.299595 8 1 0 -2.419625 2.271335 1.284432 9 6 0 -2.624005 3.808262 -0.319724 10 1 0 -3.149132 4.469889 0.347734 11 1 0 -2.995464 3.881024 -1.327961 12 6 0 -0.871925 4.356380 0.207867 13 1 0 -0.538325 5.141065 -0.446659 14 6 0 -0.028520 3.644460 0.912585 15 1 0 -0.360213 2.854820 1.558125 16 1 0 1.021602 3.862157 0.866810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070032 0.000000 3 H 1.074746 1.844116 0.000000 4 C 1.310489 2.077636 2.070787 0.000000 5 H 2.100351 3.049860 2.440957 1.071343 0.000000 6 C 2.720371 2.823196 3.732179 1.853661 2.545754 7 H 2.992040 2.760411 4.055270 2.473824 3.328224 8 H 3.412013 3.460371 4.384108 2.597044 3.157358 9 C 3.913077 4.314957 4.742778 2.693015 2.736270 10 H 4.112927 4.695011 4.803713 2.809631 2.510352 11 H 3.945215 4.401628 4.678838 2.808028 2.768039 12 C 5.579664 5.790085 6.493112 4.429637 4.540365 13 H 6.347443 6.612336 7.215668 5.159118 5.150497 14 C 5.985085 6.000456 6.974066 4.986941 5.294074 15 H 5.515837 5.436599 6.518886 4.652464 5.088909 16 H 7.011216 6.969620 8.015305 6.035671 6.346032 6 7 8 9 10 6 C 0.000000 7 H 1.074765 0.000000 8 H 1.074284 1.796686 0.000000 9 C 1.796653 2.396696 2.230971 0.000000 10 H 2.338432 3.208075 2.498644 1.076573 0.000000 11 H 2.394044 2.734272 3.122064 1.076948 1.782787 12 C 2.983395 3.333596 2.811011 1.910123 2.284321 13 H 3.873485 4.148260 3.843347 2.478414 2.810312 14 C 3.269871 3.450263 2.782288 2.877839 3.276982 15 H 2.890836 3.091446 2.157902 3.091945 3.442611 16 H 4.291730 4.340599 3.814075 3.834216 4.246622 11 12 13 14 15 11 H 0.000000 12 C 2.663484 0.000000 13 H 2.898608 1.074906 0.000000 14 C 3.725421 1.309500 2.085012 0.000000 15 H 4.040685 2.083202 3.045948 1.072508 0.000000 16 H 4.577574 2.064923 2.407110 1.073426 1.844467 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 3.162137 -0.352947 0.063473 2 1 0 3.130788 -1.295015 0.569925 3 1 0 4.119448 0.054646 -0.205787 4 6 0 2.063964 0.305770 -0.214896 5 1 0 2.054029 1.245809 -0.728710 6 6 0 0.448983 -0.547253 0.101724 7 1 0 0.424869 -1.043946 1.054527 8 1 0 -0.093507 -1.067850 -0.665589 9 6 0 -0.521708 0.963817 0.150627 10 1 0 -0.449505 1.399760 -0.831081 11 1 0 -0.143648 1.626691 0.910552 12 6 0 -2.357779 0.458970 0.000499 13 1 0 -2.971370 1.246171 0.399554 14 6 0 -2.805784 -0.765172 -0.124236 15 1 0 -2.190616 -1.553022 -0.512994 16 1 0 -3.819369 -0.992360 0.146458 --------------------------------------------------------------------- Rotational constants (GHZ): 10.6000185 1.2519098 1.1482982 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 198.7956391384 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= 1.15D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\anti_4_trial.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 0.006968 0.000976 -0.003852 Ang= 0.92 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4721660. 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) = -231.548921389 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 2.0061 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 -0.004692647 0.004396871 -0.004881062 2 1 -0.002664050 -0.003084393 0.003226666 3 1 -0.000356073 -0.004349693 -0.004560863 4 6 0.084249479 -0.025186195 0.036198283 5 1 0.008027094 0.003351685 -0.000171867 6 6 -0.063630731 0.106621601 -0.058346097 7 1 -0.005487486 -0.002031593 -0.002209161 8 1 -0.020687016 -0.014368566 0.011128123 9 6 0.064096457 -0.039780653 0.084321280 10 1 -0.014067310 -0.004151235 -0.002441868 11 1 0.020997692 0.005285983 -0.006191218 12 6 -0.063166007 -0.028418486 -0.073846084 13 1 0.000545274 0.003249553 0.004074990 14 6 -0.009220068 0.000649009 0.007948159 15 1 0.005546820 -0.005904767 -0.004561532 16 1 0.000508571 0.003720878 0.010312250 ------------------------------------------------------------------- Cartesian Forces: Max 0.106621601 RMS 0.033239032 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 0.087866452 RMS 0.019254645 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 1.114 exceeds DXMaxT= 0.505 scaled by 0.906 Quartic linear search produced a step of 1.67664. Iteration 1 RMS(Cart)= 0.11871425 RMS(Int)= 0.07354836 Iteration 2 RMS(Cart)= 0.10334957 RMS(Int)= 0.03212964 Iteration 3 RMS(Cart)= 0.07406878 RMS(Int)= 0.00472225 Iteration 4 RMS(Cart)= 0.00007089 RMS(Int)= 0.00472197 Iteration 5 RMS(Cart)= 0.00000061 RMS(Int)= 0.00472197 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02207 0.00120 0.00007 0.00000 0.00007 2.02214 R2 2.03097 0.00068 0.01002 0.00000 0.01002 2.04100 R3 2.47646 0.00649 -0.09444 0.00000 -0.09444 2.38202 R4 2.02454 -0.00096 0.00284 0.00000 0.00284 2.02738 R5 3.50291 -0.08787 -0.58271 0.00000 -0.58271 2.92020 R6 2.03101 0.00009 0.01006 0.00000 0.01006 2.04107 R7 2.03010 -0.00041 0.00905 0.00000 0.00905 2.03915 R8 3.39518 -0.06664 -0.50249 0.00000 -0.50249 2.89269 R9 2.03443 0.00280 0.01388 0.00000 0.01388 2.04831 R10 2.03514 -0.00109 0.01468 0.00000 0.01468 2.04981 R11 3.60961 -0.08349 -0.52086 0.00000 -0.52086 3.08875 R12 2.03128 0.00006 0.01036 0.00000 0.01036 2.04164 R13 2.47460 0.00617 -0.09653 0.00000 -0.09653 2.37807 R14 2.02675 -0.00011 0.00530 0.00000 0.00530 2.03204 R15 2.02848 0.00081 0.00724 0.00000 0.00724 2.03572 A1 2.06982 -0.00555 -0.02527 0.00000 -0.02531 2.04451 A2 2.11592 0.00207 0.01963 0.00000 0.01958 2.13550 A3 2.09737 0.00347 0.00553 0.00000 0.00549 2.10286 A4 2.15399 0.00103 0.06220 0.00000 0.06215 2.21614 A5 2.05160 0.01526 0.05109 0.00000 0.05072 2.10232 A6 2.06874 -0.01567 -0.10829 0.00000 -0.10884 1.95990 A7 1.96453 -0.00774 -0.05094 0.00000 -0.05099 1.91354 A8 2.14237 -0.01928 -0.11709 0.00000 -0.13312 2.00925 A9 1.65924 0.03444 0.17474 0.00000 0.18226 1.84150 A10 1.98004 0.00835 0.07627 0.00000 0.06834 2.04839 A11 1.93096 -0.01332 -0.08726 0.00000 -0.08183 1.84913 A12 1.72560 0.00467 0.03645 0.00000 0.05109 1.77668 A13 1.85409 -0.00785 -0.07300 0.00000 -0.07729 1.77679 A14 1.92540 0.00572 0.03425 0.00000 0.03551 1.96091 A15 1.87015 0.01627 0.07700 0.00000 0.07718 1.94733 A16 1.95052 0.00167 0.04555 0.00000 0.05040 2.00092 A17 1.67078 0.01305 0.08132 0.00000 0.08616 1.75694 A18 2.15985 -0.02708 -0.16223 0.00000 -0.16006 1.99980 A19 1.90283 0.00782 0.04207 0.00000 0.04148 1.94430 A20 2.19372 -0.00536 -0.04928 0.00000 -0.04984 2.14388 A21 2.12313 0.00036 0.02761 0.00000 0.02707 2.15021 A22 2.12351 0.00426 0.02809 0.00000 0.02794 2.15145 A23 2.09079 0.00188 -0.00184 0.00000 -0.00199 2.08880 A24 2.06865 -0.00619 -0.02659 0.00000 -0.02674 2.04191 D1 -3.13053 0.00102 0.01197 0.00000 0.01008 -3.12045 D2 -0.13387 0.00487 0.03920 0.00000 0.04109 -0.09279 D3 0.02403 0.00193 0.02646 0.00000 0.02457 0.04860 D4 3.02068 0.00579 0.05369 0.00000 0.05558 3.07626 D5 0.78493 -0.01114 -0.05881 0.00000 -0.05299 0.73194 D6 -1.67978 0.01328 0.06724 0.00000 0.05663 -1.62315 D7 2.78913 -0.01114 -0.08207 0.00000 -0.07294 2.71619 D8 -2.49432 -0.00621 -0.01658 0.00000 -0.01365 -2.50797 D9 1.32415 0.01821 0.10947 0.00000 0.09597 1.42012 D10 -0.49012 -0.00620 -0.03983 0.00000 -0.03360 -0.52372 D11 1.11006 -0.00976 -0.04717 0.00000 -0.03867 1.07138 D12 -1.00695 -0.01022 -0.07802 0.00000 -0.07066 -1.07761 D13 2.88084 0.00760 0.04597 0.00000 0.05133 2.93217 D14 -3.14122 -0.00613 -0.04220 0.00000 -0.04192 3.10005 D15 1.02496 -0.00659 -0.07305 0.00000 -0.07391 0.95105 D16 -1.37044 0.01122 0.05094 0.00000 0.04808 -1.32236 D17 -1.05935 0.00060 0.03151 0.00000 0.02702 -1.03233 D18 3.10683 0.00014 0.00067 0.00000 -0.00498 3.10186 D19 0.71143 0.01795 0.12466 0.00000 0.11702 0.82845 D20 2.75987 0.00500 0.03978 0.00000 0.03622 2.79609 D21 -0.00812 -0.00349 -0.02545 0.00000 -0.02895 -0.03707 D22 -1.62155 0.00478 0.00336 0.00000 0.00814 -1.61341 D23 1.89364 -0.00372 -0.06186 0.00000 -0.05702 1.83662 D24 0.49033 0.00389 0.05401 0.00000 0.05270 0.54303 D25 -2.27766 -0.00461 -0.01121 0.00000 -0.01246 -2.29012 D26 -0.40621 0.01209 0.08493 0.00000 0.08505 -0.32116 D27 2.75906 0.01427 0.11140 0.00000 0.11151 2.87057 D28 -3.13049 0.00138 0.01239 0.00000 0.01228 -3.11821 D29 0.03478 0.00356 0.03885 0.00000 0.03874 0.07352 Item Value Threshold Converged? Maximum Force 0.087866 0.000450 NO RMS Force 0.019255 0.000300 NO Maximum Displacement 0.636668 0.001800 NO RMS Displacement 0.250809 0.001200 NO Predicted change in Energy=-1.355071D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.006886 1.083111 0.053193 2 1 0 -4.428007 0.183996 0.013970 3 1 0 -6.080626 0.980619 -0.002355 4 6 0 -4.476588 2.223980 0.131236 5 1 0 -4.982663 3.167953 0.192842 6 6 0 -2.946910 2.366956 0.297389 7 1 0 -2.444239 1.659853 -0.345979 8 1 0 -2.601898 2.442074 1.317055 9 6 0 -2.603312 3.753707 -0.252203 10 1 0 -3.170156 4.400384 0.407629 11 1 0 -2.849264 3.853155 -1.303975 12 6 0 -1.076493 4.191608 0.133343 13 1 0 -0.715849 4.976722 -0.515329 14 6 0 -0.316928 3.473364 0.833917 15 1 0 -0.672869 2.678015 1.464011 16 1 0 0.740934 3.675975 0.852835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070069 0.000000 3 H 1.080050 1.834673 0.000000 4 C 1.260512 2.043929 2.033896 0.000000 5 H 2.089655 3.040335 2.455210 1.072844 0.000000 6 C 2.439548 2.653166 3.439761 1.545304 2.190164 7 H 2.656903 2.498610 3.715205 2.162502 3.001382 8 H 3.037779 3.183021 3.997280 2.228945 2.731080 9 C 3.605901 4.017859 4.454678 2.448725 2.490479 10 H 3.808347 4.417588 4.509293 2.553408 2.202318 11 H 3.764357 4.206202 4.515239 2.713342 2.694690 12 C 5.011704 5.225691 5.947287 3.928385 4.038511 13 H 5.822063 6.085268 6.709159 4.705187 4.688160 14 C 5.321518 5.328529 6.335089 4.399715 4.719464 15 H 4.828854 4.735378 5.854505 4.055948 4.519982 16 H 6.356085 6.294089 7.384442 5.463655 5.783878 6 7 8 9 10 6 C 0.000000 7 H 1.080090 0.000000 8 H 1.079072 1.844562 0.000000 9 C 1.530748 2.101980 2.045227 0.000000 10 H 2.048615 2.933495 2.232701 1.083920 0.000000 11 H 2.186936 2.427421 2.986995 1.084715 1.825382 12 C 2.618153 2.917235 2.605552 1.634497 2.121849 13 H 3.528316 3.744012 3.652293 2.264402 2.684704 14 C 2.903241 3.034210 2.553051 2.546724 3.030181 15 H 2.574690 2.729554 1.948953 2.798055 3.212311 16 H 3.952498 3.955658 3.593401 3.522944 4.002449 11 12 13 14 15 11 H 0.000000 12 C 2.307196 0.000000 13 H 2.536892 1.080390 0.000000 14 C 3.335798 1.258419 2.059050 0.000000 15 H 3.712061 2.055372 3.033758 1.075311 0.000000 16 H 4.191986 2.021531 2.384540 1.077256 1.835292 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 2.849066 -0.372003 0.117367 2 1 0 2.800246 -1.300631 0.646814 3 1 0 3.831659 0.017215 -0.105180 4 6 0 1.816532 0.269928 -0.215333 5 1 0 1.778428 1.193438 -0.760008 6 6 0 0.411656 -0.326859 0.025771 7 1 0 0.378502 -0.795881 0.998146 8 1 0 -0.000641 -0.878198 -0.805151 9 6 0 -0.534867 0.873538 0.105332 10 1 0 -0.417414 1.314048 -0.878049 11 1 0 -0.292713 1.535885 0.929507 12 6 0 -2.100824 0.409245 0.043747 13 1 0 -2.754711 1.174902 0.435464 14 6 0 -2.451630 -0.791202 -0.095818 15 1 0 -1.795301 -1.558335 -0.465996 16 1 0 -3.467653 -1.078318 0.118059 --------------------------------------------------------------------- Rotational constants (GHZ): 12.0566623 1.5665821 1.4314634 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 216.6242834974 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= 7.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\anti_4_trial.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 0.005381 0.001732 -0.006847 Ang= 1.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722769. 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) = -231.648381587 A.U. after 13 cycles NFock= 13 Conv=0.37D-08 -V/T= 2.0004 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 -0.057679958 -0.064959376 -0.012260205 2 1 -0.000131842 -0.003218553 0.001606813 3 1 0.003369376 -0.005162462 -0.001325385 4 6 0.068910909 0.060107374 0.029590014 5 1 -0.010062699 -0.004759879 -0.002177048 6 6 -0.012141842 0.026685311 -0.032764861 7 1 0.003907005 -0.012044692 0.014480302 8 1 -0.008985678 -0.022340262 0.003366476 9 6 0.039371749 0.026271055 0.046109685 10 1 -0.011706922 0.012933988 -0.016769554 11 1 0.006076684 0.006785793 0.004703589 12 6 -0.089244168 0.017725057 -0.102898760 13 1 0.002345716 0.001289522 0.008889061 14 6 0.060638685 -0.036469981 0.056519777 15 1 0.006404032 -0.002780918 -0.006378821 16 1 -0.001071049 -0.000061977 0.009308913 ------------------------------------------------------------------- Cartesian Forces: Max 0.102898760 RMS 0.033039983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.095353832 RMS 0.018838560 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.01407 0.01505 Eigenvalues --- 0.02672 0.02683 0.02685 0.02690 0.03731 Eigenvalues --- 0.05219 0.05785 0.05954 0.06399 0.07348 Eigenvalues --- 0.07433 0.08800 0.11250 0.12378 0.13466 Eigenvalues --- 0.15473 0.15818 0.15998 0.16000 0.16000 Eigenvalues --- 0.16521 0.19985 0.22027 0.22260 0.23062 Eigenvalues --- 0.37147 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37231 0.37259 Eigenvalues --- 0.53926 0.59753 RFO step: Lambda=-6.77042350D-02 EMin= 2.29846781D-03 Quartic linear search produced a step of 0.02095. Iteration 1 RMS(Cart)= 0.09528371 RMS(Int)= 0.01415171 Iteration 2 RMS(Cart)= 0.02242859 RMS(Int)= 0.00232905 Iteration 3 RMS(Cart)= 0.00008007 RMS(Int)= 0.00232823 Iteration 4 RMS(Cart)= 0.00000076 RMS(Int)= 0.00232823 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02214 0.00257 0.00000 0.00549 0.00549 2.02763 R2 2.04100 -0.00279 0.00021 -0.00507 -0.00486 2.03614 R3 2.38202 0.09002 -0.00198 0.12977 0.12779 2.50982 R4 2.02738 0.00043 0.00006 0.00098 0.00104 2.02842 R5 2.92020 -0.00436 -0.01221 -0.09208 -0.10429 2.81591 R6 2.04107 0.00108 0.00021 0.00291 0.00312 2.04419 R7 2.03915 -0.00125 0.00019 -0.00205 -0.00186 2.03729 R8 2.89269 0.02634 -0.01053 0.11089 0.10036 2.99306 R9 2.04831 0.00363 0.00029 0.00876 0.00905 2.05736 R10 2.04981 -0.00532 0.00031 -0.01021 -0.00990 2.03991 R11 3.08875 -0.03314 -0.01091 -0.28685 -0.29776 2.79099 R12 2.04164 -0.00362 0.00022 -0.00682 -0.00661 2.03503 R13 2.37807 0.09535 -0.00202 0.13763 0.13561 2.51368 R14 2.03204 -0.00380 0.00011 -0.00756 -0.00745 2.02459 R15 2.03572 -0.00090 0.00015 -0.00130 -0.00115 2.03457 A1 2.04451 -0.00494 -0.00053 -0.02252 -0.02305 2.02146 A2 2.13550 -0.00137 0.00041 -0.00385 -0.00344 2.13207 A3 2.10286 0.00632 0.00012 0.02647 0.02658 2.12944 A4 2.21614 -0.01991 0.00130 -0.06790 -0.06694 2.14919 A5 2.10232 0.01741 0.00106 0.06164 0.06242 2.16474 A6 1.95990 0.00287 -0.00228 0.01015 0.00763 1.96753 A7 1.91354 -0.00406 -0.00107 -0.02506 -0.03146 1.88208 A8 2.00925 -0.01537 -0.00279 -0.08399 -0.09427 1.91498 A9 1.84150 0.01944 0.00382 0.09210 0.09537 1.93687 A10 2.04839 -0.00605 0.00143 -0.05323 -0.05883 1.98956 A11 1.84913 0.00141 -0.00171 0.02898 0.02767 1.87681 A12 1.77668 0.01143 0.00107 0.08336 0.08717 1.86385 A13 1.77679 0.00774 -0.00162 0.06678 0.06016 1.83695 A14 1.96091 -0.00131 0.00074 -0.00628 -0.00448 1.95643 A15 1.94733 0.01569 0.00162 0.06180 0.06089 2.00822 A16 2.00092 -0.00759 0.00106 -0.05690 -0.05465 1.94627 A17 1.75694 0.00595 0.00181 0.06571 0.06202 1.81896 A18 1.99980 -0.01682 -0.00335 -0.10501 -0.10750 1.89229 A19 1.94430 -0.00170 0.00087 0.01253 0.01131 1.95561 A20 2.14388 0.02066 -0.00104 0.06632 0.06297 2.20685 A21 2.15021 -0.01554 0.00057 -0.04480 -0.04696 2.10325 A22 2.15145 0.00255 0.00059 0.01279 0.01338 2.16483 A23 2.08880 0.00461 -0.00004 0.01879 0.01875 2.10755 A24 2.04191 -0.00715 -0.00056 -0.03166 -0.03222 2.00969 D1 -3.12045 -0.00075 0.00021 -0.00550 -0.00460 -3.12505 D2 -0.09279 0.00392 0.00086 0.04153 0.04170 -0.05108 D3 0.04860 -0.00130 0.00051 -0.00969 -0.00849 0.04010 D4 3.07626 0.00337 0.00116 0.03734 0.03781 3.11407 D5 0.73194 -0.01473 -0.00111 -0.11535 -0.11348 0.61846 D6 -1.62315 0.01325 0.00119 0.07012 0.06541 -1.55775 D7 2.71619 -0.00502 -0.00153 -0.04624 -0.04638 2.66980 D8 -2.50797 -0.01230 -0.00029 -0.08027 -0.07655 -2.58452 D9 1.42012 0.01567 0.00201 0.10521 0.10234 1.52246 D10 -0.52372 -0.00259 -0.00070 -0.01116 -0.00945 -0.53317 D11 1.07138 -0.00860 -0.00081 -0.05028 -0.05110 1.02029 D12 -1.07761 -0.00368 -0.00148 -0.02071 -0.02080 -1.09841 D13 2.93217 0.00706 0.00108 0.07624 0.07978 3.01194 D14 3.10005 -0.00372 -0.00088 -0.02369 -0.02520 3.07485 D15 0.95105 0.00120 -0.00155 0.00588 0.00510 0.95615 D16 -1.32236 0.01194 0.00101 0.10282 0.10567 -1.21668 D17 -1.03233 -0.00446 0.00057 -0.03120 -0.03387 -1.06620 D18 3.10186 0.00046 -0.00010 -0.00163 -0.00357 3.09829 D19 0.82845 0.01120 0.00245 0.09531 0.09701 0.92546 D20 2.79609 -0.00120 0.00076 0.00929 0.00961 2.80570 D21 -0.03707 -0.00927 -0.00061 -0.09484 -0.09810 -0.13517 D22 -1.61341 0.01534 0.00017 0.13514 0.13800 -1.47541 D23 1.83662 0.00727 -0.00119 0.03102 0.03029 1.86691 D24 0.54303 0.00118 0.00110 0.05438 0.05657 0.59961 D25 -2.29012 -0.00689 -0.00026 -0.04974 -0.05114 -2.34126 D26 -0.32116 0.01254 0.00178 0.13124 0.13167 -0.18949 D27 2.87057 0.01258 0.00234 0.13397 0.13495 3.00552 D28 -3.11821 0.00004 0.00026 0.00168 0.00330 -3.11491 D29 0.07352 0.00008 0.00081 0.00441 0.00658 0.08010 Item Value Threshold Converged? Maximum Force 0.095354 0.000450 NO RMS Force 0.018839 0.000300 NO Maximum Displacement 0.258675 0.001800 NO RMS Displacement 0.092300 0.001200 NO Predicted change in Energy=-4.611956D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.047771 1.028971 0.027202 2 1 0 -4.488898 0.114480 -0.024162 3 1 0 -6.117073 0.931143 -0.062153 4 6 0 -4.458148 2.210944 0.165880 5 1 0 -5.002201 3.133748 0.233757 6 6 0 -2.988347 2.395888 0.326889 7 1 0 -2.492212 1.645988 -0.274493 8 1 0 -2.729683 2.360552 1.372891 9 6 0 -2.533413 3.815115 -0.209242 10 1 0 -3.104202 4.537269 0.372118 11 1 0 -2.715000 3.926705 -1.267468 12 6 0 -1.124091 4.163949 0.061770 13 1 0 -0.771287 4.951063 -0.582962 14 6 0 -0.272066 3.478658 0.819272 15 1 0 -0.557452 2.670537 1.462178 16 1 0 0.770091 3.746461 0.856103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072973 0.000000 3 H 1.077479 1.821905 0.000000 4 C 1.328137 2.105285 2.107587 0.000000 5 H 2.115380 3.073432 2.486357 1.073392 0.000000 6 C 2.489880 2.753128 3.476458 1.490115 2.146793 7 H 2.646245 2.528821 3.700771 2.092369 2.961722 8 H 2.992912 3.176702 3.946768 2.113492 2.657028 9 C 3.760386 4.189615 4.602342 2.533513 2.599120 10 H 4.025493 4.651396 4.719124 2.699536 2.364618 11 H 3.938890 4.384699 4.690445 2.834940 2.848463 12 C 5.022405 5.265692 5.949476 3.865359 4.016296 13 H 5.834675 6.125800 6.708832 4.654241 4.676569 14 C 5.425469 5.459922 6.436681 4.422364 4.778700 15 H 4.991680 4.919238 6.021500 4.136066 4.634585 16 H 6.474516 6.451598 7.496816 5.492604 5.837987 6 7 8 9 10 6 C 0.000000 7 H 1.081740 0.000000 8 H 1.078089 1.811317 0.000000 9 C 1.583858 2.170499 2.158105 0.000000 10 H 2.144990 3.025252 2.424852 1.088709 0.000000 11 H 2.227127 2.497460 3.069942 1.079476 1.792347 12 C 2.582978 2.885300 2.747581 1.476929 2.038755 13 H 3.503156 3.739019 3.790966 2.129585 2.554583 14 C 2.965302 3.079619 2.756182 2.506937 3.056403 15 H 2.696955 2.794464 2.196053 2.829863 3.340487 16 H 4.028644 4.041393 3.799504 3.471716 3.983687 11 12 13 14 15 11 H 0.000000 12 C 2.086660 0.000000 13 H 2.301278 1.076893 0.000000 14 C 3.243942 1.330181 2.093671 0.000000 15 H 3.699181 2.124265 3.070687 1.071369 0.000000 16 H 4.085083 2.095993 2.428543 1.076646 1.813094 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 2.917236 -0.354748 0.154621 2 1 0 2.902803 -1.285782 0.687761 3 1 0 3.892274 0.064025 -0.032175 4 6 0 1.802831 0.257669 -0.228779 5 1 0 1.799200 1.181433 -0.775420 6 6 0 0.434486 -0.295696 -0.024177 7 1 0 0.427830 -0.821992 0.920878 8 1 0 0.159375 -0.907137 -0.868410 9 6 0 -0.638617 0.865517 0.068779 10 1 0 -0.552375 1.410904 -0.869518 11 1 0 -0.467542 1.509447 0.918106 12 6 0 -2.045295 0.416477 0.099412 13 1 0 -2.703430 1.175059 0.488141 14 6 0 -2.482343 -0.826014 -0.086562 15 1 0 -1.871430 -1.628913 -0.447079 16 1 0 -3.516494 -1.076273 0.077959 --------------------------------------------------------------------- Rotational constants (GHZ): 11.8410692 1.5338369 1.4027107 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 215.0183586803 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= 7.56D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\anti_4_trial.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.000424 -0.000170 -0.004633 Ang= -0.53 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722587. 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) = -231.678741522 A.U. after 12 cycles NFock= 12 Conv=0.69D-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 -0.002052880 0.017639801 -0.002728440 2 1 0.002011282 -0.000048240 0.000168650 3 1 0.002804483 0.001205817 0.001094746 4 6 -0.012527065 -0.013585465 0.004844816 5 1 -0.010504007 -0.003443766 -0.001480596 6 6 0.012301012 0.020953847 -0.024360674 7 1 0.008331948 -0.003867060 0.010066696 8 1 0.003789039 -0.006767044 0.001976281 9 6 -0.019745641 -0.011045921 0.028769415 10 1 -0.010402266 0.003459902 -0.010950239 11 1 -0.007799941 -0.000913566 -0.000564442 12 6 0.034577011 -0.025081454 -0.007273798 13 1 0.005844276 0.003483340 0.007245491 14 6 -0.002340769 0.018711712 -0.004592452 15 1 -0.001892744 -0.002374342 -0.003806155 16 1 -0.002393738 0.001672438 0.001590701 ------------------------------------------------------------------- Cartesian Forces: Max 0.034577011 RMS 0.011447180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030145139 RMS 0.006954501 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -3.04D-02 DEPred=-4.61D-02 R= 6.58D-01 TightC=F SS= 1.41D+00 RLast= 6.01D-01 DXNew= 8.4853D-01 1.8016D+00 Trust test= 6.58D-01 RLast= 6.01D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00231 0.01335 0.01373 Eigenvalues --- 0.02675 0.02683 0.02688 0.02700 0.03702 Eigenvalues --- 0.04407 0.05199 0.05573 0.06838 0.08096 Eigenvalues --- 0.09397 0.11650 0.12555 0.12670 0.14068 Eigenvalues --- 0.15721 0.15867 0.15999 0.16000 0.16032 Eigenvalues --- 0.16228 0.19867 0.21933 0.22113 0.22533 Eigenvalues --- 0.37149 0.37189 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37235 0.37291 Eigenvalues --- 0.53929 0.61897 RFO step: Lambda=-2.21123667D-02 EMin= 2.29845627D-03 Quartic linear search produced a step of -0.10325. Iteration 1 RMS(Cart)= 0.09597156 RMS(Int)= 0.00288252 Iteration 2 RMS(Cart)= 0.00406609 RMS(Int)= 0.00136297 Iteration 3 RMS(Cart)= 0.00000841 RMS(Int)= 0.00136296 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00136296 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02763 0.00108 -0.00057 0.00408 0.00351 2.03114 R2 2.03614 -0.00298 0.00050 -0.00823 -0.00773 2.02841 R3 2.50982 -0.01780 -0.01319 0.01433 0.00114 2.51095 R4 2.02842 0.00227 -0.00011 0.00489 0.00478 2.03320 R5 2.81591 0.01957 0.01077 0.10568 0.11645 2.93236 R6 2.04419 0.00091 -0.00032 0.00231 0.00199 2.04618 R7 2.03729 0.00305 0.00019 0.00555 0.00574 2.04303 R8 2.99306 -0.01555 -0.01036 -0.12893 -0.13930 2.85376 R9 2.05736 0.00190 -0.00093 0.00640 0.00547 2.06283 R10 2.03991 0.00177 0.00102 0.00013 0.00115 2.04107 R11 2.79099 0.03015 0.03074 0.16454 0.19528 2.98627 R12 2.03503 0.00012 0.00068 -0.00210 -0.00142 2.03362 R13 2.51368 -0.01740 -0.01400 0.01719 0.00319 2.51686 R14 2.02459 0.00001 0.00077 -0.00234 -0.00157 2.02303 R15 2.03457 -0.00185 0.00012 -0.00457 -0.00445 2.03012 A1 2.02146 0.00184 0.00238 0.00137 0.00373 2.02519 A2 2.13207 -0.00162 0.00036 -0.00858 -0.00824 2.12383 A3 2.12944 -0.00021 -0.00274 0.00743 0.00467 2.13411 A4 2.14919 -0.01192 0.00691 -0.07421 -0.06757 2.08162 A5 2.16474 0.00190 -0.00645 0.02622 0.01952 2.18426 A6 1.96753 0.01008 -0.00079 0.05064 0.04961 2.01714 A7 1.88208 0.00464 0.00325 0.02637 0.02922 1.91131 A8 1.91498 -0.00055 0.00973 -0.03725 -0.02727 1.88771 A9 1.93687 -0.00234 -0.00985 0.03110 0.02066 1.95753 A10 1.98956 -0.00665 0.00607 -0.08452 -0.07764 1.91192 A11 1.87681 0.00119 -0.00286 0.02125 0.01757 1.89438 A12 1.86385 0.00357 -0.00900 0.04589 0.03686 1.90071 A13 1.83695 0.00209 -0.00621 0.04579 0.03666 1.87361 A14 1.95643 -0.00450 0.00046 -0.05214 -0.05208 1.90435 A15 2.00822 -0.00228 -0.00629 0.01824 0.00991 2.01813 A16 1.94627 -0.00558 0.00564 -0.07316 -0.06675 1.87952 A17 1.81896 0.00742 -0.00640 0.10213 0.09387 1.91283 A18 1.89229 0.00327 0.01110 -0.03191 -0.02102 1.87127 A19 1.95561 0.00566 -0.00117 0.04092 0.03549 1.99110 A20 2.20685 0.00652 -0.00650 0.04607 0.03524 2.24210 A21 2.10325 -0.01105 0.00485 -0.05402 -0.05358 2.04968 A22 2.16483 -0.00308 -0.00138 -0.01031 -0.01171 2.15311 A23 2.10755 0.00091 -0.00194 0.01037 0.00841 2.11596 A24 2.00969 0.00221 0.00333 0.00051 0.00381 2.01349 D1 -3.12505 -0.00083 0.00047 -0.01740 -0.01612 -3.14117 D2 -0.05108 0.00090 -0.00431 0.03638 0.03128 -0.01981 D3 0.04010 -0.00152 0.00088 -0.02924 -0.02756 0.01255 D4 3.11407 0.00021 -0.00390 0.02454 0.01984 3.13391 D5 0.61846 -0.00425 0.01172 -0.11957 -0.10897 0.50949 D6 -1.55775 0.00128 -0.00675 -0.00833 -0.01533 -1.57308 D7 2.66980 -0.00135 0.00479 -0.06053 -0.05605 2.61376 D8 -2.58452 -0.00342 0.00790 -0.07505 -0.06715 -2.65166 D9 1.52246 0.00212 -0.01057 0.03620 0.02649 1.54895 D10 -0.53317 -0.00051 0.00098 -0.01601 -0.01423 -0.54740 D11 1.02029 -0.00680 0.00528 -0.08012 -0.07510 0.94519 D12 -1.09841 0.00121 0.00215 0.00925 0.01145 -1.08696 D13 3.01194 0.00239 -0.00824 0.08231 0.07404 3.08599 D14 3.07485 -0.00179 0.00260 -0.01817 -0.01562 3.05923 D15 0.95615 0.00622 -0.00053 0.07120 0.07093 1.02708 D16 -1.21668 0.00740 -0.01091 0.14426 0.13352 -1.08316 D17 -1.06620 -0.00700 0.00350 -0.08065 -0.07738 -1.14358 D18 3.09829 0.00101 0.00037 0.00872 0.00917 3.10746 D19 0.92546 0.00219 -0.01002 0.08178 0.07176 0.99722 D20 2.80570 -0.00019 -0.00099 0.05873 0.05852 2.86422 D21 -0.13517 -0.00526 0.01013 -0.12203 -0.11449 -0.24966 D22 -1.47541 0.00590 -0.01425 0.18761 0.17632 -1.29909 D23 1.86691 0.00083 -0.00313 0.00685 0.00331 1.87022 D24 0.59961 0.00486 -0.00584 0.14112 0.13660 0.73620 D25 -2.34126 -0.00020 0.00528 -0.03965 -0.03641 -2.37767 D26 -0.18949 0.00710 -0.01360 0.18908 0.17308 -0.01641 D27 3.00552 0.00610 -0.01393 0.17544 0.15910 -3.11857 D28 -3.11491 -0.00030 -0.00034 -0.01665 -0.01458 -3.12949 D29 0.08010 -0.00130 -0.00068 -0.03029 -0.02857 0.05153 Item Value Threshold Converged? Maximum Force 0.030145 0.000450 NO RMS Force 0.006955 0.000300 NO Maximum Displacement 0.330416 0.001800 NO RMS Displacement 0.094177 0.001200 NO Predicted change in Energy=-1.511900D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.113091 1.027521 -0.013214 2 1 0 -4.542440 0.119541 -0.085281 3 1 0 -6.176604 0.924988 -0.116127 4 6 0 -4.529088 2.205540 0.178510 5 1 0 -5.138164 3.089957 0.245160 6 6 0 -3.002653 2.429300 0.345306 7 1 0 -2.463412 1.663469 -0.197982 8 1 0 -2.765183 2.361214 1.397831 9 6 0 -2.565556 3.780430 -0.168437 10 1 0 -3.179917 4.532550 0.330031 11 1 0 -2.769826 3.839099 -1.227407 12 6 0 -1.036836 4.126446 0.032894 13 1 0 -0.691018 4.951816 -0.564818 14 6 0 -0.144697 3.515786 0.810746 15 1 0 -0.382603 2.679232 1.434952 16 1 0 0.869336 3.864584 0.875415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074832 0.000000 3 H 1.073388 1.822138 0.000000 4 C 1.328739 2.102654 2.107352 0.000000 5 H 2.078708 3.047531 2.428163 1.075922 0.000000 6 C 2.558803 2.809153 3.542576 1.551739 2.237611 7 H 2.731185 2.592060 3.786799 2.168548 3.063583 8 H 3.046713 3.222322 3.999075 2.149962 2.736924 9 C 3.754003 4.161381 4.603906 2.540887 2.695575 10 H 4.017488 4.637197 4.711018 2.694104 2.433723 11 H 3.856181 4.275713 4.618779 2.782107 2.887680 12 C 5.120676 5.325271 6.057124 3.988346 4.235595 13 H 5.937937 6.197926 6.819701 4.777588 4.888731 14 C 5.617412 5.628276 6.629874 4.619453 5.043405 15 H 5.215635 5.115405 6.249293 4.358482 4.919315 16 H 6.680421 6.650984 7.698678 5.690437 6.089936 6 7 8 9 10 6 C 0.000000 7 H 1.082793 0.000000 8 H 1.081127 1.767635 0.000000 9 C 1.510145 2.119630 2.123022 0.000000 10 H 2.110762 3.003964 2.454975 1.091601 0.000000 11 H 2.124892 2.426308 3.012647 1.080086 1.753472 12 C 2.615787 2.855639 2.822460 1.580268 2.201365 13 H 3.540489 3.753555 3.855564 2.245697 2.677902 14 C 3.092733 3.134493 2.923124 2.624766 3.236890 15 H 2.848588 2.833375 2.403997 2.923829 3.532790 16 H 4.163333 4.135733 3.967716 3.590987 4.140057 11 12 13 14 15 11 H 0.000000 12 C 2.161985 0.000000 13 H 2.449205 1.076144 0.000000 14 C 3.339146 1.331867 2.062237 0.000000 15 H 3.759292 2.118541 3.042834 1.070540 0.000000 16 H 4.203094 2.100453 2.385592 1.074292 1.812593 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 2.970283 -0.380376 0.182039 2 1 0 2.919028 -1.311963 0.715690 3 1 0 3.954123 0.019009 0.024836 4 6 0 1.875767 0.241477 -0.243261 5 1 0 1.972331 1.172301 -0.774158 6 6 0 0.425123 -0.278581 -0.061421 7 1 0 0.366285 -0.879069 0.837685 8 1 0 0.175212 -0.886819 -0.919575 9 6 0 -0.574447 0.848163 0.047417 10 1 0 -0.440263 1.487942 -0.826809 11 1 0 -0.348425 1.437995 0.923544 12 6 0 -2.088921 0.410265 0.156323 13 1 0 -2.747683 1.189179 0.498977 14 6 0 -2.626024 -0.783200 -0.090723 15 1 0 -2.057770 -1.626908 -0.424339 16 1 0 -3.683528 -0.948147 0.001906 --------------------------------------------------------------------- Rotational constants (GHZ): 12.1436462 1.4444941 1.3333597 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 211.7941893051 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= 8.55D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\anti_4_trial.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999930 -0.007937 0.000534 0.008759 Ang= -1.36 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722450. 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) = -231.683604137 A.U. after 12 cycles NFock= 12 Conv=0.32D-08 -V/T= 2.0027 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 0.010950328 0.013171785 0.000515280 2 1 0.000229071 0.000202328 -0.000198417 3 1 0.000060653 0.001562223 0.001057729 4 6 0.006793634 -0.011057022 -0.001285666 5 1 0.000133850 0.000814922 0.000703247 6 6 -0.015644957 -0.015746611 -0.000144744 7 1 -0.000401408 -0.004098597 0.004134924 8 1 0.001281416 -0.003110009 0.002777233 9 6 0.023857111 0.017668102 0.003583485 10 1 0.006864492 0.003459017 -0.003479376 11 1 -0.000837850 0.002353532 -0.003332935 12 6 -0.009695045 -0.013144426 0.005373190 13 1 -0.003310590 0.001736926 0.000451792 14 6 -0.017551887 0.008286468 -0.007859962 15 1 -0.002152253 -0.002043482 0.000260773 16 1 -0.000576564 -0.000055156 -0.002556553 ------------------------------------------------------------------- Cartesian Forces: Max 0.023857111 RMS 0.007584555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033895206 RMS 0.006842494 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -4.86D-03 DEPred=-1.51D-02 R= 3.22D-01 Trust test= 3.22D-01 RLast= 5.52D-01 DXMaxT set to 8.49D-01 ITU= 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00232 0.01250 0.01350 Eigenvalues --- 0.02662 0.02682 0.02684 0.02776 0.03842 Eigenvalues --- 0.04078 0.05044 0.05312 0.06830 0.08769 Eigenvalues --- 0.09531 0.12220 0.12706 0.13656 0.14706 Eigenvalues --- 0.15805 0.15997 0.16000 0.16002 0.16189 Eigenvalues --- 0.19641 0.21540 0.21801 0.22075 0.29632 Eigenvalues --- 0.37100 0.37163 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37240 0.37478 Eigenvalues --- 0.53969 0.56077 RFO step: Lambda=-6.58849374D-03 EMin= 2.29790757D-03 Quartic linear search produced a step of -0.36980. Iteration 1 RMS(Cart)= 0.07582951 RMS(Int)= 0.00108434 Iteration 2 RMS(Cart)= 0.00135424 RMS(Int)= 0.00049680 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00049680 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03114 -0.00004 -0.00130 0.00124 -0.00006 2.03108 R2 2.02841 -0.00031 0.00286 -0.00423 -0.00137 2.02704 R3 2.51095 -0.01838 -0.00042 -0.04693 -0.04735 2.46360 R4 2.03320 0.00064 -0.00177 0.00444 0.00267 2.03587 R5 2.93236 -0.01863 -0.04306 -0.01369 -0.05675 2.87561 R6 2.04618 0.00062 -0.00074 0.00264 0.00190 2.04808 R7 2.04303 0.00318 -0.00212 0.00994 0.00782 2.05085 R8 2.85376 0.01793 0.05151 0.03250 0.08401 2.93777 R9 2.06283 -0.00307 -0.00202 -0.00204 -0.00406 2.05877 R10 2.04107 0.00355 -0.00043 0.00925 0.00883 2.04989 R11 2.98627 -0.03390 -0.07221 -0.06872 -0.14094 2.84534 R12 2.03362 0.00002 0.00052 0.00087 0.00139 2.03501 R13 2.51686 -0.02235 -0.00118 -0.05126 -0.05244 2.46442 R14 2.02303 0.00223 0.00058 0.00405 0.00463 2.02766 R15 2.03012 -0.00072 0.00164 -0.00350 -0.00185 2.02827 A1 2.02519 0.00130 -0.00138 0.01092 0.00952 2.03471 A2 2.12383 0.00075 0.00305 -0.00169 0.00133 2.12516 A3 2.13411 -0.00205 -0.00173 -0.00905 -0.01080 2.12332 A4 2.08162 0.00237 0.02499 -0.02565 -0.00055 2.08107 A5 2.18426 -0.00337 -0.00722 -0.00580 -0.01291 2.17135 A6 2.01714 0.00100 -0.01835 0.03176 0.01351 2.03066 A7 1.91131 -0.00050 -0.01081 0.02019 0.00974 1.92104 A8 1.88771 0.00103 0.01008 -0.00060 0.00966 1.89737 A9 1.95753 -0.00460 -0.00764 -0.00572 -0.01308 1.94445 A10 1.91192 -0.00307 0.02871 -0.06043 -0.03175 1.88017 A11 1.89438 0.00439 -0.00650 0.02595 0.01976 1.91414 A12 1.90071 0.00269 -0.01363 0.01836 0.00468 1.90539 A13 1.87361 0.00834 -0.01356 0.05065 0.03842 1.91203 A14 1.90435 0.00305 0.01926 -0.01987 -0.00050 1.90385 A15 2.01813 -0.00806 -0.00366 -0.01928 -0.02197 1.99616 A16 1.87952 -0.00240 0.02468 -0.04618 -0.02188 1.85764 A17 1.91283 -0.00310 -0.03471 0.02598 -0.00767 1.90516 A18 1.87127 0.00231 0.00777 0.00477 0.01255 1.88382 A19 1.99110 0.00201 -0.01312 0.02296 0.01102 2.00212 A20 2.24210 -0.01024 -0.01303 -0.01561 -0.02749 2.21460 A21 2.04968 0.00823 0.01981 -0.00456 0.01637 2.06604 A22 2.15311 -0.00135 0.00433 -0.01398 -0.00990 2.14322 A23 2.11596 -0.00105 -0.00311 -0.00142 -0.00478 2.11118 A24 2.01349 0.00247 -0.00141 0.01694 0.01528 2.02877 D1 -3.14117 -0.00024 0.00596 -0.01514 -0.00949 3.13252 D2 -0.01981 -0.00019 -0.01157 0.00534 -0.00592 -0.02573 D3 0.01255 -0.00075 0.01019 -0.03362 -0.02374 -0.01119 D4 3.13391 -0.00070 -0.00734 -0.01314 -0.02016 3.11374 D5 0.50949 -0.00263 0.04030 -0.12734 -0.08676 0.42273 D6 -1.57308 0.00076 0.00567 -0.06567 -0.05971 -1.63279 D7 2.61376 -0.00044 0.02073 -0.08457 -0.06378 2.54998 D8 -2.65166 -0.00256 0.02483 -0.10811 -0.08342 -2.73508 D9 1.54895 0.00082 -0.00980 -0.04643 -0.05637 1.49259 D10 -0.54740 -0.00038 0.00526 -0.06534 -0.06043 -0.60783 D11 0.94519 0.00263 0.02777 -0.00795 0.01999 0.96518 D12 -1.08696 -0.00065 -0.00424 0.02942 0.02513 -1.06183 D13 3.08599 -0.00044 -0.02738 0.05175 0.02423 3.11021 D14 3.05923 0.00204 0.00578 0.03132 0.03720 3.09642 D15 1.02708 -0.00125 -0.02623 0.06869 0.04234 1.06942 D16 -1.08316 -0.00104 -0.04938 0.09102 0.04143 -1.04172 D17 -1.14358 0.00243 0.02862 -0.01581 0.01307 -1.13051 D18 3.10746 -0.00085 -0.00339 0.02156 0.01821 3.12567 D19 0.99722 -0.00064 -0.02654 0.04389 0.01730 1.01452 D20 2.86422 -0.00007 -0.02164 0.09109 0.06913 2.93334 D21 -0.24966 -0.00067 0.04234 -0.03378 0.00957 -0.24009 D22 -1.29909 0.00278 -0.06520 0.16438 0.09800 -1.20109 D23 1.87022 0.00218 -0.00122 0.03951 0.03844 1.90866 D24 0.73620 -0.00041 -0.05051 0.12597 0.07496 0.81116 D25 -2.37767 -0.00101 0.01347 0.00110 0.01540 -2.36227 D26 -0.01641 0.00072 -0.06400 0.11248 0.04946 0.03305 D27 -3.11857 -0.00129 -0.05883 0.06241 0.00456 -3.11400 D28 -3.12949 0.00020 0.00539 -0.01633 -0.01193 -3.14142 D29 0.05153 -0.00181 0.01056 -0.06640 -0.05682 -0.00529 Item Value Threshold Converged? Maximum Force 0.033895 0.000450 NO RMS Force 0.006842 0.000300 NO Maximum Displacement 0.266359 0.001800 NO RMS Displacement 0.076351 0.001200 NO Predicted change in Energy=-6.321242D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.040400 1.053471 -0.026394 2 1 0 -4.455846 0.157558 -0.130492 3 1 0 -6.103459 0.946748 -0.121875 4 6 0 -4.487082 2.210739 0.206314 5 1 0 -5.111472 3.084189 0.295046 6 6 0 -2.991905 2.428167 0.387318 7 1 0 -2.438760 1.636481 -0.104498 8 1 0 -2.759504 2.384877 1.446523 9 6 0 -2.546472 3.806480 -0.177154 10 1 0 -3.135807 4.597531 0.285266 11 1 0 -2.764647 3.842062 -1.239147 12 6 0 -1.082950 4.109273 0.005917 13 1 0 -0.725576 4.958113 -0.552135 14 6 0 -0.243891 3.478454 0.779715 15 1 0 -0.523554 2.624845 1.366611 16 1 0 0.779573 3.792485 0.856563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074801 0.000000 3 H 1.072661 1.826888 0.000000 4 C 1.303681 2.080857 2.077993 0.000000 5 H 2.057229 3.029207 2.393014 1.077334 0.000000 6 C 2.501455 2.750803 3.483626 1.521707 2.220685 7 H 2.667307 2.501305 3.729082 2.149884 3.065759 8 H 3.024006 3.213332 3.963600 2.133769 2.710479 9 C 3.717724 4.118558 4.564350 2.541537 2.706271 10 H 4.035464 4.650669 4.722387 2.743894 2.488685 11 H 3.798165 4.202956 4.558378 2.778013 2.904429 12 C 5.000038 5.197219 5.934932 3.902910 4.166940 13 H 5.842973 6.094098 6.722931 4.719347 4.844109 14 C 5.434781 5.440348 6.446467 4.465486 4.907514 15 H 4.981122 4.877678 6.013895 4.150581 4.733734 16 H 6.492603 6.449541 7.512103 5.537364 5.959983 6 7 8 9 10 6 C 0.000000 7 H 1.083799 0.000000 8 H 1.085265 1.751754 0.000000 9 C 1.554602 2.173885 2.168564 0.000000 10 H 2.176526 3.066856 2.527047 1.089454 0.000000 11 H 2.167057 2.501643 3.055526 1.084756 1.741358 12 C 2.572099 2.822254 2.803520 1.505687 2.128533 13 H 3.524124 3.764123 3.840969 2.186899 2.576911 14 C 2.967939 2.998691 2.822915 2.514971 3.140063 15 H 2.662790 2.609414 2.250209 2.805649 3.447414 16 H 4.038019 3.991198 3.854151 3.483007 4.037905 11 12 13 14 15 11 H 0.000000 12 C 2.109430 0.000000 13 H 2.423916 1.076879 0.000000 14 C 3.249958 1.304115 2.048228 0.000000 15 H 3.646106 2.089961 3.027629 1.072989 0.000000 16 H 4.117761 2.071942 2.368247 1.073312 1.822546 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 2.899147 -0.350870 0.208178 2 1 0 2.841881 -1.267662 0.766219 3 1 0 3.879708 0.054063 0.049644 4 6 0 1.832426 0.238494 -0.254791 5 1 0 1.936330 1.160805 -0.801779 6 6 0 0.416970 -0.297434 -0.097134 7 1 0 0.360708 -0.950949 0.765636 8 1 0 0.167824 -0.885981 -0.974254 9 6 0 -0.613476 0.856921 0.052649 10 1 0 -0.523609 1.537866 -0.793014 11 1 0 -0.372672 1.434510 0.938709 12 6 0 -2.043807 0.401572 0.170567 13 1 0 -2.736691 1.167970 0.474233 14 6 0 -2.509947 -0.789060 -0.085998 15 1 0 -1.883956 -1.604496 -0.393415 16 1 0 -3.557406 -1.003870 0.007191 --------------------------------------------------------------------- Rotational constants (GHZ): 11.9928749 1.5240880 1.4015146 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 215.0124763611 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= 7.82D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\anti_4_trial.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.001110 0.000468 -0.004661 Ang= -0.55 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722616. 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) = -231.688265161 A.U. after 12 cycles NFock= 12 Conv=0.21D-08 -V/T= 2.0015 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 -0.006441778 -0.014577918 -0.003832969 2 1 -0.000814053 -0.000615891 -0.000201055 3 1 -0.000504439 -0.000959495 -0.000451102 4 6 0.010378838 0.013844976 0.002943047 5 1 0.001604356 0.000527887 0.001586333 6 6 -0.005232936 0.007787823 -0.002089652 7 1 -0.000084323 0.000279558 0.000194267 8 1 -0.000302351 0.001082952 0.000406408 9 6 -0.002330041 -0.007560858 -0.000847498 10 1 0.001007663 -0.001319918 0.000426186 11 1 -0.002298544 -0.001278316 -0.000918458 12 6 -0.006620579 0.012202548 -0.006412437 13 1 -0.000939788 0.000403473 -0.000512693 14 6 0.011125106 -0.009252819 0.008936109 15 1 0.001010426 0.000377503 0.000347477 16 1 0.000442442 -0.000941505 0.000426037 ------------------------------------------------------------------- Cartesian Forces: Max 0.014577918 RMS 0.005162995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018602337 RMS 0.003529544 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -4.66D-03 DEPred=-6.32D-03 R= 7.37D-01 TightC=F SS= 1.41D+00 RLast= 3.27D-01 DXNew= 1.4270D+00 9.8051D-01 Trust test= 7.37D-01 RLast= 3.27D-01 DXMaxT set to 9.81D-01 ITU= 1 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00228 0.00230 0.00233 0.01245 0.01418 Eigenvalues --- 0.02674 0.02682 0.02684 0.02766 0.03966 Eigenvalues --- 0.04089 0.05063 0.05276 0.06873 0.08716 Eigenvalues --- 0.09431 0.12056 0.12590 0.13926 0.15201 Eigenvalues --- 0.15831 0.15995 0.16000 0.16007 0.16158 Eigenvalues --- 0.19597 0.21585 0.21906 0.22012 0.28760 Eigenvalues --- 0.37067 0.37149 0.37178 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37233 0.37237 0.37280 Eigenvalues --- 0.53929 0.68988 RFO step: Lambda=-2.82330577D-03 EMin= 2.27802299D-03 Quartic linear search produced a step of -0.18526. Iteration 1 RMS(Cart)= 0.09796828 RMS(Int)= 0.00297931 Iteration 2 RMS(Cart)= 0.00546639 RMS(Int)= 0.00004971 Iteration 3 RMS(Cart)= 0.00001348 RMS(Int)= 0.00004902 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004902 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03108 0.00009 0.00001 0.00015 0.00017 2.03125 R2 2.02704 0.00064 0.00025 0.00109 0.00134 2.02838 R3 2.46360 0.01843 0.00877 0.01720 0.02597 2.48957 R4 2.03587 -0.00037 -0.00049 -0.00020 -0.00069 2.03518 R5 2.87561 -0.00390 0.01051 -0.07322 -0.06270 2.81291 R6 2.04808 -0.00034 -0.00035 -0.00018 -0.00053 2.04755 R7 2.05085 0.00029 -0.00145 0.00279 0.00134 2.05220 R8 2.93777 -0.00666 -0.01556 -0.01352 -0.02908 2.90869 R9 2.05877 -0.00132 0.00075 -0.00448 -0.00373 2.05504 R10 2.04989 0.00132 -0.00164 0.00524 0.00360 2.05350 R11 2.84534 0.00578 0.02611 -0.00444 0.02167 2.86701 R12 2.03501 0.00027 -0.00026 0.00073 0.00047 2.03548 R13 2.46442 0.01860 0.00972 0.01582 0.02553 2.48995 R14 2.02766 -0.00037 -0.00086 0.00062 -0.00024 2.02742 R15 2.02827 0.00018 0.00034 -0.00010 0.00024 2.02851 A1 2.03471 -0.00135 -0.00176 -0.00386 -0.00562 2.02909 A2 2.12516 0.00076 -0.00025 0.00445 0.00421 2.12937 A3 2.12332 0.00059 0.00200 -0.00059 0.00141 2.12473 A4 2.08107 0.00116 0.00010 0.00813 0.00823 2.08930 A5 2.17135 0.00149 0.00239 0.00107 0.00347 2.17481 A6 2.03066 -0.00265 -0.00250 -0.00918 -0.01168 2.01898 A7 1.92104 -0.00051 -0.00180 -0.00421 -0.00602 1.91502 A8 1.89737 -0.00017 -0.00179 0.00771 0.00591 1.90328 A9 1.94445 0.00143 0.00242 -0.00016 0.00224 1.94670 A10 1.88017 0.00053 0.00588 -0.00534 0.00055 1.88072 A11 1.91414 -0.00102 -0.00366 -0.00070 -0.00437 1.90976 A12 1.90539 -0.00027 -0.00087 0.00265 0.00176 1.90715 A13 1.91203 -0.00176 -0.00712 -0.00112 -0.00825 1.90378 A14 1.90385 -0.00223 0.00009 -0.00294 -0.00305 1.90080 A15 1.99616 0.00374 0.00407 0.00595 0.00991 2.00607 A16 1.85764 0.00084 0.00405 -0.00442 -0.00030 1.85734 A17 1.90516 -0.00138 0.00142 -0.01867 -0.01723 1.88793 A18 1.88382 0.00064 -0.00232 0.02080 0.01842 1.90224 A19 2.00212 -0.00177 -0.00204 -0.00606 -0.00813 1.99399 A20 2.21460 0.00129 0.00509 -0.00517 -0.00010 2.21450 A21 2.06604 0.00050 -0.00303 0.01169 0.00864 2.07468 A22 2.14322 0.00070 0.00183 0.00064 0.00249 2.14571 A23 2.11118 0.00072 0.00089 0.00171 0.00262 2.11380 A24 2.02877 -0.00142 -0.00283 -0.00245 -0.00525 2.02352 D1 3.13252 -0.00007 0.00176 -0.00634 -0.00458 3.12794 D2 -0.02573 0.00000 0.00110 -0.00429 -0.00319 -0.02891 D3 -0.01119 0.00018 0.00440 -0.00558 -0.00118 -0.01238 D4 3.11374 0.00025 0.00374 -0.00353 0.00021 3.11396 D5 0.42273 -0.00056 0.01607 -0.19074 -0.17467 0.24806 D6 -1.63279 -0.00080 0.01106 -0.18642 -0.17534 -1.80812 D7 2.54998 -0.00125 0.01182 -0.19464 -0.18283 2.36715 D8 -2.73508 -0.00046 0.01545 -0.18860 -0.17316 -2.90824 D9 1.49259 -0.00070 0.01044 -0.18428 -0.17382 1.31876 D10 -0.60783 -0.00115 0.01120 -0.19250 -0.18132 -0.78915 D11 0.96518 0.00030 -0.00370 0.06898 0.06528 1.03045 D12 -1.06183 0.00153 -0.00466 0.07657 0.07190 -0.98993 D13 3.11021 -0.00018 -0.00449 0.04791 0.04344 -3.12953 D14 3.09642 -0.00009 -0.00689 0.06306 0.05617 -3.13059 D15 1.06942 0.00114 -0.00784 0.07065 0.06280 1.13222 D16 -1.04172 -0.00058 -0.00768 0.04199 0.03434 -1.00739 D17 -1.13051 -0.00021 -0.00242 0.05775 0.05532 -1.07519 D18 3.12567 0.00102 -0.00337 0.06534 0.06195 -3.09557 D19 1.01452 -0.00069 -0.00321 0.03668 0.03349 1.04801 D20 2.93334 0.00036 -0.01281 0.11800 0.10533 3.03868 D21 -0.24009 0.00109 -0.00177 0.13595 0.13420 -0.10588 D22 -1.20109 -0.00033 -0.01816 0.10643 0.08837 -1.11272 D23 1.90866 0.00039 -0.00712 0.12439 0.11724 2.02590 D24 0.81116 0.00028 -0.01389 0.10264 0.08869 0.89985 D25 -2.36227 0.00100 -0.00285 0.12059 0.11756 -2.24471 D26 0.03305 -0.00056 -0.00916 -0.01149 -0.02074 0.01231 D27 -3.11400 -0.00066 -0.00085 -0.03414 -0.03507 3.13411 D28 -3.14142 0.00015 0.00221 0.00674 0.00904 -3.13238 D29 -0.00529 0.00005 0.01053 -0.01590 -0.00529 -0.01058 Item Value Threshold Converged? Maximum Force 0.018602 0.000450 NO RMS Force 0.003530 0.000300 NO Maximum Displacement 0.364505 0.001800 NO RMS Displacement 0.098385 0.001200 NO Predicted change in Energy=-1.921165D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.995171 1.065193 -0.096798 2 1 0 -4.382931 0.197992 -0.265648 3 1 0 -6.052227 0.933149 -0.228425 4 6 0 -4.479849 2.226721 0.250912 5 1 0 -5.126834 3.074958 0.398443 6 6 0 -3.030346 2.472936 0.483347 7 1 0 -2.451181 1.646745 0.088390 8 1 0 -2.846629 2.525027 1.552402 9 6 0 -2.567048 3.784234 -0.176221 10 1 0 -3.143939 4.610699 0.232146 11 1 0 -2.796224 3.744625 -1.237704 12 6 0 -1.094193 4.103054 -0.000700 13 1 0 -0.760503 4.968226 -0.548730 14 6 0 -0.224424 3.442362 0.736274 15 1 0 -0.483688 2.568116 1.301525 16 1 0 0.803433 3.747436 0.788367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074889 0.000000 3 H 1.073372 1.824388 0.000000 4 C 1.317424 2.095702 2.091761 0.000000 5 H 2.074067 3.044887 2.415918 1.076968 0.000000 6 C 2.485729 2.750609 3.465448 1.488526 2.182866 7 H 2.616177 2.440468 3.684715 2.116194 3.048777 8 H 3.076883 3.328756 3.997659 2.109567 2.614073 9 C 3.646269 4.020766 4.503097 2.503417 2.717686 10 H 4.013213 4.610302 4.711119 2.732830 2.513569 11 H 3.649163 4.005139 4.418665 2.711937 2.925265 12 C 4.945247 5.112289 5.889165 3.878995 4.180728 13 H 5.776705 5.996436 6.662341 4.689223 4.852468 14 C 5.394903 5.368702 6.417950 4.452191 4.927752 15 H 4.956568 4.824688 6.001874 4.146040 4.757232 16 H 6.449942 6.372430 7.480251 5.523993 5.980998 6 7 8 9 10 6 C 0.000000 7 H 1.083519 0.000000 8 H 1.085976 1.752453 0.000000 9 C 1.539213 2.156920 2.156828 0.000000 10 H 2.155467 3.047228 2.486261 1.087479 0.000000 11 H 2.152678 2.505729 3.045431 1.086663 1.741106 12 C 2.576873 2.807634 2.823708 1.517154 2.124471 13 H 3.527583 3.781078 3.838737 2.191850 2.533448 14 C 2.979422 2.932992 2.895433 2.537205 3.184764 15 H 2.676554 2.488303 2.376613 2.828970 3.520320 16 H 4.051573 3.936418 3.924409 3.505984 4.078768 11 12 13 14 15 11 H 0.000000 12 C 2.134376 0.000000 13 H 2.473064 1.077130 0.000000 14 C 3.256088 1.317627 2.065642 0.000000 15 H 3.630383 2.103460 3.043124 1.072863 0.000000 16 H 4.130678 2.085683 2.392499 1.073440 1.819562 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 2.856271 -0.358481 0.279343 2 1 0 2.757069 -1.250323 0.871088 3 1 0 3.849719 0.034470 0.175520 4 6 0 1.818408 0.222802 -0.286834 5 1 0 1.958520 1.122644 -0.861738 6 6 0 0.420926 -0.284455 -0.213062 7 1 0 0.345564 -1.036971 0.562859 8 1 0 0.164531 -0.755545 -1.157350 9 6 0 -0.577687 0.850604 0.076061 10 1 0 -0.505329 1.596917 -0.711589 11 1 0 -0.288298 1.347906 0.997897 12 6 0 -2.027102 0.415477 0.183836 13 1 0 -2.702860 1.198542 0.484452 14 6 0 -2.511373 -0.787047 -0.051874 15 1 0 -1.897138 -1.615897 -0.346420 16 1 0 -3.558439 -0.995147 0.060465 --------------------------------------------------------------------- Rotational constants (GHZ): 11.6606116 1.5433141 1.4248301 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 215.4120102722 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= 7.79D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\anti_4_trial.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 -0.008107 0.000105 0.003096 Ang= -0.99 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722636. 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) = -231.689750715 A.U. after 12 cycles NFock= 12 Conv=0.29D-08 -V/T= 2.0016 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 -0.001268379 0.001838668 -0.000917056 2 1 0.000107617 0.000308046 0.000451357 3 1 0.000035088 0.000012043 -0.000421708 4 6 -0.011983867 -0.004654627 -0.001771980 5 1 -0.001045862 -0.000677922 0.001064194 6 6 0.010436044 0.001288523 0.000924388 7 1 0.001017566 -0.000409697 0.000845066 8 1 0.000966878 0.001085629 0.000554377 9 6 0.003445441 0.001181603 0.000641962 10 1 -0.000526580 0.000385609 -0.000006862 11 1 0.000840816 -0.000283821 -0.000023150 12 6 -0.000841500 -0.000435434 -0.000299382 13 1 -0.000019265 -0.000066494 0.000449095 14 6 -0.000735906 -0.000440618 -0.002182572 15 1 -0.000252563 0.000390900 0.000098627 16 1 -0.000175528 0.000477592 0.000593645 ------------------------------------------------------------------- Cartesian Forces: Max 0.011983867 RMS 0.002564227 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 0.014558380 RMS 0.001900455 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -1.49D-03 DEPred=-1.92D-03 R= 7.73D-01 TightC=F SS= 1.41D+00 RLast= 5.45D-01 DXNew= 1.6490D+00 1.6363D+00 Trust test= 7.73D-01 RLast= 5.45D-01 DXMaxT set to 1.64D+00 ITU= 1 1 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00167 0.00230 0.00244 0.01255 0.01425 Eigenvalues --- 0.02681 0.02682 0.02687 0.02782 0.03856 Eigenvalues --- 0.04066 0.05071 0.05279 0.08586 0.09043 Eigenvalues --- 0.09504 0.12161 0.12765 0.14468 0.15796 Eigenvalues --- 0.15979 0.15999 0.16001 0.16093 0.18641 Eigenvalues --- 0.20928 0.21576 0.21785 0.23752 0.28200 Eigenvalues --- 0.37014 0.37146 0.37208 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37236 0.37270 0.37377 Eigenvalues --- 0.53902 0.66942 RFO step: Lambda=-2.17447629D-03 EMin= 1.66536035D-03 Quartic linear search produced a step of -0.07746. Iteration 1 RMS(Cart)= 0.08415902 RMS(Int)= 0.00288654 Iteration 2 RMS(Cart)= 0.00409350 RMS(Int)= 0.00001980 Iteration 3 RMS(Cart)= 0.00000737 RMS(Int)= 0.00001883 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001883 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03125 -0.00026 -0.00001 -0.00045 -0.00047 2.03078 R2 2.02838 0.00002 -0.00010 0.00099 0.00088 2.02926 R3 2.48957 -0.00123 -0.00201 0.01463 0.01262 2.50219 R4 2.03518 0.00024 0.00005 -0.00019 -0.00014 2.03504 R5 2.81291 0.01456 0.00486 0.08258 0.08743 2.90034 R6 2.04755 0.00055 0.00004 0.00049 0.00053 2.04809 R7 2.05220 0.00076 -0.00010 0.00211 0.00200 2.05420 R8 2.90869 0.00186 0.00225 -0.02783 -0.02558 2.88311 R9 2.05504 0.00057 0.00029 -0.00138 -0.00109 2.05394 R10 2.05350 -0.00014 -0.00028 0.00179 0.00151 2.05500 R11 2.86701 -0.00214 -0.00168 -0.03493 -0.03661 2.83040 R12 2.03548 -0.00029 -0.00004 -0.00028 -0.00032 2.03517 R13 2.48995 -0.00182 -0.00198 0.01343 0.01145 2.50140 R14 2.02742 -0.00021 0.00002 -0.00054 -0.00052 2.02689 R15 2.02851 0.00000 -0.00002 0.00019 0.00017 2.02868 A1 2.02909 0.00017 0.00044 -0.00309 -0.00266 2.02643 A2 2.12937 -0.00054 -0.00033 0.00053 0.00020 2.12956 A3 2.12473 0.00036 -0.00011 0.00256 0.00244 2.12718 A4 2.08930 -0.00194 -0.00064 -0.00009 -0.00074 2.08856 A5 2.17481 0.00193 -0.00027 0.00881 0.00853 2.18334 A6 2.01898 0.00001 0.00090 -0.00859 -0.00770 2.01128 A7 1.91502 0.00036 0.00047 0.00004 0.00052 1.91554 A8 1.90328 0.00033 -0.00046 0.00566 0.00521 1.90849 A9 1.94670 0.00075 -0.00017 0.00514 0.00498 1.95167 A10 1.88072 -0.00009 -0.00004 0.00079 0.00072 1.88144 A11 1.90976 -0.00052 0.00034 -0.00751 -0.00718 1.90259 A12 1.90715 -0.00086 -0.00014 -0.00424 -0.00440 1.90275 A13 1.90378 -0.00044 0.00064 -0.00969 -0.00904 1.89474 A14 1.90080 0.00003 0.00024 -0.00036 -0.00013 1.90067 A15 2.00607 0.00096 -0.00077 0.00807 0.00729 2.01336 A16 1.85734 0.00024 0.00002 0.00628 0.00631 1.86365 A17 1.88793 0.00002 0.00133 -0.00859 -0.00724 1.88069 A18 1.90224 -0.00086 -0.00143 0.00425 0.00281 1.90505 A19 1.99399 0.00047 0.00063 -0.00321 -0.00263 1.99137 A20 2.21450 -0.00064 0.00001 -0.00399 -0.00403 2.21047 A21 2.07468 0.00017 -0.00067 0.00726 0.00655 2.08123 A22 2.14571 -0.00029 -0.00019 0.00070 0.00045 2.14616 A23 2.11380 0.00013 -0.00020 0.00224 0.00198 2.11578 A24 2.02352 0.00018 0.00041 -0.00263 -0.00228 2.02124 D1 3.12794 0.00021 0.00036 0.00151 0.00185 3.12979 D2 -0.02891 0.00039 0.00025 0.01257 0.01282 -0.01609 D3 -0.01238 0.00026 0.00009 0.00705 0.00713 -0.00525 D4 3.11396 0.00045 -0.00002 0.01811 0.01810 3.13206 D5 0.24806 -0.00073 0.01353 -0.19933 -0.18580 0.06226 D6 -1.80812 -0.00102 0.01358 -0.20364 -0.19005 -1.99817 D7 2.36715 -0.00064 0.01416 -0.20538 -0.19122 2.17593 D8 -2.90824 -0.00056 0.01341 -0.18862 -0.17521 -3.08345 D9 1.31876 -0.00085 0.01346 -0.19292 -0.17946 1.13930 D10 -0.78915 -0.00048 0.01404 -0.19466 -0.18063 -0.96978 D11 1.03045 -0.00024 -0.00506 0.01776 0.01271 1.04316 D12 -0.98993 -0.00030 -0.00557 0.01578 0.01021 -0.97972 D13 -3.12953 0.00013 -0.00336 0.00482 0.00145 -3.12808 D14 -3.13059 0.00035 -0.00435 0.01609 0.01172 -3.11886 D15 1.13222 0.00029 -0.00486 0.01410 0.00923 1.14144 D16 -1.00739 0.00072 -0.00266 0.00314 0.00046 -1.00693 D17 -1.07519 -0.00056 -0.00429 0.01021 0.00594 -1.06925 D18 -3.09557 -0.00063 -0.00480 0.00822 0.00344 -3.09213 D19 1.04801 -0.00020 -0.00259 -0.00274 -0.00532 1.04269 D20 3.03868 0.00027 -0.00816 0.07670 0.06856 3.10724 D21 -0.10588 0.00016 -0.01039 0.09835 0.08795 -0.01794 D22 -1.11272 0.00037 -0.00684 0.06315 0.05632 -1.05640 D23 2.02590 0.00026 -0.00908 0.08480 0.07570 2.10160 D24 0.89985 0.00022 -0.00687 0.06821 0.06135 0.96120 D25 -2.24471 0.00011 -0.00911 0.08986 0.08073 -2.16398 D26 0.01231 -0.00025 0.00161 -0.02404 -0.02245 -0.01015 D27 3.13411 0.00073 0.00272 -0.00404 -0.00134 3.13277 D28 -3.13238 -0.00036 -0.00070 -0.00151 -0.00219 -3.13457 D29 -0.01058 0.00062 0.00041 0.01849 0.01892 0.00834 Item Value Threshold Converged? Maximum Force 0.014558 0.000450 NO RMS Force 0.001900 0.000300 NO Maximum Displacement 0.308009 0.001800 NO RMS Displacement 0.084013 0.001200 NO Predicted change in Energy=-1.393353D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.000223 1.082615 -0.161992 2 1 0 -4.368192 0.255396 -0.428639 3 1 0 -6.054512 0.936983 -0.304818 4 6 0 -4.508615 2.218483 0.308503 5 1 0 -5.176152 3.027220 0.553536 6 6 0 -3.020061 2.501869 0.552412 7 1 0 -2.427460 1.656345 0.222959 8 1 0 -2.848269 2.633084 1.617738 9 6 0 -2.552835 3.753454 -0.184424 10 1 0 -3.135790 4.600353 0.168107 11 1 0 -2.771602 3.640901 -1.243690 12 6 0 -1.104131 4.094085 -0.015366 13 1 0 -0.788680 4.961394 -0.570447 14 6 0 -0.217247 3.434884 0.713358 15 1 0 -0.464527 2.560925 1.283875 16 1 0 0.806543 3.753482 0.766467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074642 0.000000 3 H 1.073840 1.823065 0.000000 4 C 1.324100 2.101620 2.099572 0.000000 5 H 2.079524 3.049668 2.424330 1.076895 0.000000 6 C 2.538838 2.797598 3.520170 1.534794 2.219172 7 H 2.663919 2.480661 3.735175 2.157435 3.089319 8 H 3.194104 3.485861 4.105237 2.154702 2.589770 9 C 3.622650 3.948616 4.495414 2.534598 2.820248 10 H 3.994941 4.555608 4.707746 2.752755 2.605068 11 H 3.561131 3.830803 4.355474 2.729431 3.064065 12 C 4.926458 5.055731 5.878549 3.900421 4.247730 13 H 5.740109 5.914341 6.632904 4.704681 4.924863 14 C 5.401506 5.351976 6.430385 4.478770 4.978200 15 H 4.984825 4.846316 6.033993 4.174119 4.790641 16 H 6.458645 6.359463 7.493623 5.551293 6.030376 6 7 8 9 10 6 C 0.000000 7 H 1.083802 0.000000 8 H 1.087037 1.753997 0.000000 9 C 1.525678 2.139988 2.142498 0.000000 10 H 2.136520 3.028518 2.460537 1.086900 0.000000 11 H 2.141287 2.491578 3.034690 1.087461 1.745380 12 C 2.555056 2.783985 2.800637 1.497783 2.101810 13 H 3.505586 3.773386 3.801458 2.172642 2.486913 14 C 2.958410 2.879016 2.895351 2.522393 3.189593 15 H 2.658812 2.407679 2.408090 2.817633 3.541165 16 H 4.031781 3.892578 3.916325 3.491362 4.076421 11 12 13 14 15 11 H 0.000000 12 C 2.120051 0.000000 13 H 2.475668 1.076963 0.000000 14 C 3.224470 1.323686 2.074831 0.000000 15 H 3.588528 2.108956 3.050547 1.072586 0.000000 16 H 4.105670 2.092354 2.406476 1.073532 1.818109 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 2.851886 -0.333859 0.341255 2 1 0 2.714942 -1.157285 1.018064 3 1 0 3.853279 0.043693 0.252944 4 6 0 1.844324 0.190440 -0.339313 5 1 0 2.022653 1.022483 -0.999317 6 6 0 0.390220 -0.296918 -0.278853 7 1 0 0.300787 -1.092991 0.451144 8 1 0 0.105065 -0.700410 -1.247114 9 6 0 -0.570183 0.828671 0.093128 10 1 0 -0.491401 1.612357 -0.655860 11 1 0 -0.253338 1.264280 1.037811 12 6 0 -2.011913 0.435115 0.192522 13 1 0 -2.667165 1.236881 0.488608 14 6 0 -2.519602 -0.767544 -0.026590 15 1 0 -1.921797 -1.609315 -0.317264 16 1 0 -3.571421 -0.955133 0.078092 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5284355 1.5333633 1.4300370 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 214.9451620793 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= 7.86D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\anti_4_trial.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.004610 -0.000064 0.002800 Ang= 0.62 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722650. 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) = -231.689853556 A.U. after 12 cycles NFock= 12 Conv=0.24D-08 -V/T= 2.0019 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 0.005221138 0.008945760 0.002531929 2 1 0.000384314 0.000298340 0.000754935 3 1 0.000275485 0.000816539 0.000137591 4 6 0.007137597 -0.005753079 -0.000865883 5 1 0.000025902 -0.000221621 0.000563336 6 6 -0.010532255 -0.010303712 0.000818290 7 1 -0.001562721 -0.001801090 0.000822259 8 1 -0.001358840 -0.000580433 -0.000387812 9 6 -0.007809984 0.005429310 -0.002940234 10 1 -0.001750464 0.001428130 -0.001663174 11 1 0.000370631 0.000734303 0.000344186 12 6 0.013727036 -0.005095705 0.003933224 13 1 0.001195894 0.000011372 0.001170487 14 6 -0.004567883 0.005571407 -0.004762243 15 1 -0.000497379 0.000092674 -0.000355563 16 1 -0.000258471 0.000427805 -0.000101329 ------------------------------------------------------------------- Cartesian Forces: Max 0.013727036 RMS 0.004189683 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 0.013902001 RMS 0.003102691 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -1.03D-04 DEPred=-1.39D-03 R= 7.38D-02 Trust test= 7.38D-02 RLast= 4.97D-01 DXMaxT set to 8.18D-01 ITU= -1 1 1 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00171 0.00230 0.00252 0.01256 0.01442 Eigenvalues --- 0.02647 0.02682 0.02683 0.02771 0.03927 Eigenvalues --- 0.04071 0.05077 0.05297 0.08709 0.09536 Eigenvalues --- 0.12130 0.12633 0.13528 0.15262 0.15898 Eigenvalues --- 0.15994 0.15998 0.16035 0.16094 0.19045 Eigenvalues --- 0.21399 0.21801 0.22052 0.27639 0.31878 Eigenvalues --- 0.37086 0.37146 0.37206 0.37221 0.37230 Eigenvalues --- 0.37230 0.37235 0.37237 0.37260 0.37466 Eigenvalues --- 0.54193 0.68607 RFO step: Lambda=-1.01564966D-03 EMin= 1.71315452D-03 Quartic linear search produced a step of -0.48137. Iteration 1 RMS(Cart)= 0.04510929 RMS(Int)= 0.00080841 Iteration 2 RMS(Cart)= 0.00125290 RMS(Int)= 0.00001169 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00001168 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03078 -0.00019 0.00022 -0.00073 -0.00051 2.03027 R2 2.02926 -0.00040 -0.00043 -0.00011 -0.00054 2.02873 R3 2.50219 -0.01203 -0.00607 -0.00760 -0.01367 2.48851 R4 2.03504 -0.00005 0.00007 0.00004 0.00011 2.03515 R5 2.90034 -0.01390 -0.04209 0.00561 -0.03648 2.86386 R6 2.04809 0.00030 -0.00026 0.00102 0.00077 2.04886 R7 2.05420 -0.00066 -0.00096 0.00064 -0.00033 2.05388 R8 2.88311 0.00929 0.01231 0.03943 0.05174 2.93486 R9 2.05394 0.00151 0.00053 0.00199 0.00252 2.05646 R10 2.05500 -0.00049 -0.00073 -0.00022 -0.00095 2.05405 R11 2.83040 0.00950 0.01762 0.02848 0.04610 2.87650 R12 2.03517 -0.00024 0.00015 -0.00070 -0.00054 2.03462 R13 2.50140 -0.00947 -0.00551 -0.00634 -0.01185 2.48955 R14 2.02689 -0.00015 0.00025 -0.00056 -0.00031 2.02658 R15 2.02868 -0.00012 -0.00008 -0.00009 -0.00017 2.02851 A1 2.02643 0.00096 0.00128 0.00213 0.00341 2.02983 A2 2.12956 -0.00039 -0.00010 -0.00224 -0.00234 2.12723 A3 2.12718 -0.00057 -0.00118 0.00012 -0.00105 2.12612 A4 2.08856 0.00119 0.00036 -0.00065 -0.00030 2.08826 A5 2.18334 -0.00227 -0.00411 0.00168 -0.00243 2.18091 A6 2.01128 0.00108 0.00371 -0.00097 0.00273 2.01400 A7 1.91554 -0.00051 -0.00025 -0.00133 -0.00157 1.91396 A8 1.90849 -0.00031 -0.00251 -0.00273 -0.00525 1.90324 A9 1.95167 -0.00252 -0.00240 -0.00259 -0.00498 1.94669 A10 1.88144 -0.00053 -0.00035 0.00090 0.00054 1.88198 A11 1.90259 0.00250 0.00346 0.00591 0.00937 1.91195 A12 1.90275 0.00144 0.00212 -0.00002 0.00208 1.90483 A13 1.89474 0.00074 0.00435 0.00100 0.00531 1.90005 A14 1.90067 0.00046 0.00006 -0.00098 -0.00092 1.89975 A15 2.01336 -0.00052 -0.00351 0.00392 0.00038 2.01375 A16 1.86365 -0.00093 -0.00304 -0.00119 -0.00420 1.85945 A17 1.88069 0.00067 0.00349 0.00515 0.00861 1.88930 A18 1.90505 -0.00047 -0.00135 -0.00814 -0.00949 1.89556 A19 1.99137 0.00081 0.00126 0.00310 0.00435 1.99572 A20 2.21047 0.00148 0.00194 -0.00031 0.00161 2.21209 A21 2.08123 -0.00228 -0.00315 -0.00269 -0.00585 2.07538 A22 2.14616 -0.00050 -0.00022 -0.00192 -0.00214 2.14403 A23 2.11578 -0.00020 -0.00095 0.00038 -0.00058 2.11520 A24 2.02124 0.00070 0.00110 0.00151 0.00260 2.02384 D1 3.12979 0.00040 -0.00089 0.00824 0.00736 3.13715 D2 -0.01609 0.00057 -0.00617 0.02482 0.01864 0.00255 D3 -0.00525 0.00007 -0.00343 0.00675 0.00333 -0.00192 D4 3.13206 0.00024 -0.00871 0.02333 0.01461 -3.13652 D5 0.06226 -0.00112 0.08944 -0.17488 -0.08545 -0.02319 D6 -1.99817 0.00000 0.09148 -0.17357 -0.08209 -2.08026 D7 2.17593 0.00002 0.09205 -0.17003 -0.07799 2.09794 D8 -3.08345 -0.00096 0.08434 -0.15896 -0.07461 3.12512 D9 1.13930 0.00016 0.08639 -0.15765 -0.07125 1.06805 D10 -0.96978 0.00019 0.08695 -0.15410 -0.06715 -1.03693 D11 1.04316 -0.00081 -0.00612 -0.03459 -0.04071 1.00245 D12 -0.97972 -0.00037 -0.00492 -0.03320 -0.03811 -1.01783 D13 -3.12808 0.00026 -0.00070 -0.02450 -0.02519 3.12991 D14 -3.11886 -0.00139 -0.00564 -0.03392 -0.03958 3.12474 D15 1.14144 -0.00094 -0.00444 -0.03253 -0.03698 1.10447 D16 -1.00693 -0.00032 -0.00022 -0.02383 -0.02405 -1.03098 D17 -1.06925 0.00022 -0.00286 -0.02949 -0.03236 -1.10161 D18 -3.09213 0.00066 -0.00166 -0.02810 -0.02975 -3.12188 D19 1.04269 0.00129 0.00256 -0.01940 -0.01683 1.02586 D20 3.10724 -0.00010 -0.03300 0.04516 0.01216 3.11941 D21 -0.01794 -0.00061 -0.04234 0.03746 -0.00489 -0.02283 D22 -1.05640 0.00101 -0.02711 0.05294 0.02585 -1.03055 D23 2.10160 0.00050 -0.03644 0.04524 0.00880 2.11041 D24 0.96120 0.00004 -0.02953 0.05006 0.02053 0.98173 D25 -2.16398 -0.00048 -0.03886 0.04236 0.00348 -2.16050 D26 -0.01015 0.00038 0.01081 -0.00337 0.00743 -0.00272 D27 3.13277 0.00048 0.00065 0.02250 0.02314 -3.12728 D28 -3.13457 -0.00018 0.00105 -0.01147 -0.01040 3.13821 D29 0.00834 -0.00009 -0.00911 0.01440 0.00530 0.01365 Item Value Threshold Converged? Maximum Force 0.013902 0.000450 NO RMS Force 0.003103 0.000300 NO Maximum Displacement 0.184257 0.001800 NO RMS Displacement 0.045326 0.001200 NO Predicted change in Energy=-1.108463D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.004672 1.109048 -0.182081 2 1 0 -4.376768 0.297925 -0.501602 3 1 0 -6.060959 0.975715 -0.319927 4 6 0 -4.506712 2.207404 0.346864 5 1 0 -5.169305 3.000042 0.651041 6 6 0 -3.031159 2.472976 0.568045 7 1 0 -2.453627 1.613486 0.246736 8 1 0 -2.851859 2.616084 1.630423 9 6 0 -2.557199 3.735126 -0.202883 10 1 0 -3.155057 4.586940 0.115284 11 1 0 -2.757007 3.595246 -1.262122 12 6 0 -1.087830 4.092459 -0.028825 13 1 0 -0.772157 4.957183 -0.587244 14 6 0 -0.205828 3.459383 0.717411 15 1 0 -0.452052 2.594139 1.301206 16 1 0 0.810439 3.798315 0.785254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074373 0.000000 3 H 1.073555 1.824529 0.000000 4 C 1.316865 2.093535 2.092212 0.000000 5 H 2.072934 3.042719 2.415724 1.076953 0.000000 6 C 2.513512 2.772301 3.494277 1.515489 2.203713 7 H 2.635559 2.447280 3.706845 2.139608 3.075858 8 H 3.192324 3.499248 4.097926 2.133796 2.545028 9 C 3.589826 3.900566 4.461433 2.537077 2.844755 10 H 3.950347 4.502086 4.655601 2.746415 2.619633 11 H 3.521317 3.751578 4.320390 2.752528 3.135864 12 C 4.926041 5.043720 5.876294 3.922158 4.279489 13 H 5.734674 5.891454 6.625328 4.730829 4.969774 14 C 5.418678 5.373784 6.444163 4.494704 4.985128 15 H 5.013182 4.891432 6.058647 4.183372 4.779116 16 H 6.479461 6.388728 7.510300 5.567341 6.034285 6 7 8 9 10 6 C 0.000000 7 H 1.084208 0.000000 8 H 1.086865 1.754532 0.000000 9 C 1.553059 2.171230 2.167969 0.000000 10 H 2.165453 3.057893 2.504366 1.088233 0.000000 11 H 2.164292 2.509196 3.055253 1.086958 1.743316 12 C 2.599135 2.843702 2.836297 1.522178 2.130424 13 H 3.550924 3.834471 3.837179 2.197164 2.511740 14 C 2.996299 2.946434 2.923393 2.540064 3.214327 15 H 2.684027 2.465743 2.422383 2.827681 3.561447 16 H 4.069593 3.964544 3.940103 3.510185 4.098286 11 12 13 14 15 11 H 0.000000 12 C 2.134103 0.000000 13 H 2.499993 1.076675 0.000000 14 C 3.231954 1.317415 2.065492 0.000000 15 H 3.589663 2.101941 3.041822 1.072422 0.000000 16 H 4.118211 2.086306 2.394020 1.073441 1.819376 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 2.843605 -0.293136 0.366421 2 1 0 2.703111 -1.053809 1.112019 3 1 0 3.841405 0.087750 0.257596 4 6 0 1.846994 0.149941 -0.371537 5 1 0 2.027722 0.916635 -1.105939 6 6 0 0.413294 -0.331365 -0.273790 7 1 0 0.340168 -1.109610 0.477539 8 1 0 0.117447 -0.760640 -1.227453 9 6 0 -0.554568 0.829227 0.084343 10 1 0 -0.459764 1.610928 -0.666793 11 1 0 -0.242517 1.267969 1.028593 12 6 0 -2.023639 0.444743 0.189369 13 1 0 -2.676817 1.256958 0.459360 14 6 0 -2.542414 -0.748943 -0.014511 15 1 0 -1.951477 -1.600869 -0.288566 16 1 0 -3.598915 -0.918111 0.071880 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5326275 1.5217771 1.4261702 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 214.4655028474 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= 8.26D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\anti_4_trial.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999843 0.017661 0.000462 0.001037 Ang= 2.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722620. 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) = -231.690737730 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0020 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 0.000800553 0.001180219 -0.000089892 2 1 0.000141671 -0.000088695 0.000068074 3 1 0.000127222 0.000038494 0.000232096 4 6 0.002285875 0.001228578 -0.000702988 5 1 -0.000078591 -0.000110843 0.000290341 6 6 0.000131778 0.001217451 -0.001756548 7 1 0.000008972 0.000286794 0.000074236 8 1 0.000362877 0.000666942 -0.000729560 9 6 0.001285115 -0.001671523 0.001933008 10 1 0.000190142 -0.000274950 -0.000291622 11 1 -0.000151721 -0.000478745 0.000611849 12 6 -0.003293481 -0.002880755 0.000976164 13 1 -0.000445895 0.000101473 0.000019674 14 6 -0.001392177 0.001495072 0.000197983 15 1 -0.000149543 -0.000346981 -0.000218203 16 1 0.000177201 -0.000362532 -0.000614613 ------------------------------------------------------------------- Cartesian Forces: Max 0.003293481 RMS 0.001015672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006042590 RMS 0.001238775 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -8.84D-04 DEPred=-1.11D-03 R= 7.98D-01 TightC=F SS= 1.41D+00 RLast= 2.33D-01 DXNew= 1.3759D+00 6.9958D-01 Trust test= 7.98D-01 RLast= 2.33D-01 DXMaxT set to 8.18D-01 ITU= 1 -1 1 1 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00175 0.00230 0.00251 0.01255 0.01433 Eigenvalues --- 0.02665 0.02681 0.02689 0.02797 0.03857 Eigenvalues --- 0.04069 0.05070 0.05275 0.08674 0.09551 Eigenvalues --- 0.12159 0.12759 0.14323 0.15634 0.15973 Eigenvalues --- 0.15991 0.15998 0.16079 0.17610 0.20277 Eigenvalues --- 0.21047 0.21783 0.22462 0.26698 0.32928 Eigenvalues --- 0.36999 0.37145 0.37212 0.37230 0.37230 Eigenvalues --- 0.37230 0.37235 0.37243 0.37293 0.37650 Eigenvalues --- 0.54195 0.63951 RFO step: Lambda=-5.60339070D-04 EMin= 1.74603493D-03 Quartic linear search produced a step of -0.13005. Iteration 1 RMS(Cart)= 0.04055925 RMS(Int)= 0.00060375 Iteration 2 RMS(Cart)= 0.00081805 RMS(Int)= 0.00002364 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00002363 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03027 0.00013 0.00007 0.00023 0.00029 2.03056 R2 2.02873 -0.00016 0.00007 -0.00067 -0.00060 2.02812 R3 2.48851 -0.00143 0.00178 -0.00585 -0.00407 2.48444 R4 2.03515 0.00005 -0.00001 0.00034 0.00033 2.03548 R5 2.86386 -0.00355 0.00474 -0.03359 -0.02885 2.83501 R6 2.04886 -0.00024 -0.00010 -0.00006 -0.00016 2.04870 R7 2.05388 -0.00057 0.00004 -0.00135 -0.00131 2.05257 R8 2.93486 -0.00604 -0.00673 -0.02114 -0.02787 2.90699 R9 2.05646 -0.00040 -0.00033 0.00034 0.00001 2.05647 R10 2.05405 -0.00051 0.00012 -0.00139 -0.00126 2.05279 R11 2.87650 -0.00535 -0.00600 -0.01610 -0.02209 2.85441 R12 2.03462 -0.00006 0.00007 -0.00030 -0.00023 2.03439 R13 2.48955 -0.00165 0.00154 -0.00511 -0.00357 2.48599 R14 2.02658 0.00020 0.00004 0.00017 0.00021 2.02679 R15 2.02851 0.00001 0.00002 -0.00005 -0.00003 2.02848 A1 2.02983 0.00013 -0.00044 0.00181 0.00135 2.03118 A2 2.12723 -0.00005 0.00030 -0.00136 -0.00107 2.12616 A3 2.12612 -0.00008 0.00014 -0.00043 -0.00030 2.12582 A4 2.08826 0.00042 0.00004 -0.00101 -0.00096 2.08729 A5 2.18091 -0.00091 0.00032 -0.00405 -0.00373 2.17718 A6 2.01400 0.00049 -0.00035 0.00506 0.00471 2.01871 A7 1.91396 0.00091 0.00020 0.00507 0.00528 1.91925 A8 1.90324 0.00120 0.00068 0.00356 0.00421 1.90745 A9 1.94669 -0.00252 0.00065 -0.01174 -0.01109 1.93560 A10 1.88198 -0.00019 -0.00007 -0.00063 -0.00070 1.88127 A11 1.91195 0.00059 -0.00122 0.00630 0.00510 1.91706 A12 1.90483 0.00009 -0.00027 -0.00227 -0.00254 1.90229 A13 1.90005 0.00079 -0.00069 0.00878 0.00811 1.90816 A14 1.89975 0.00007 0.00012 -0.00596 -0.00585 1.89390 A15 2.01375 -0.00220 -0.00005 -0.00637 -0.00643 2.00732 A16 1.85945 -0.00022 0.00055 -0.00535 -0.00479 1.85465 A17 1.88930 0.00062 -0.00112 0.00764 0.00653 1.89582 A18 1.89556 0.00107 0.00123 0.00123 0.00243 1.89799 A19 1.99572 -0.00026 -0.00057 -0.00039 -0.00095 1.99477 A20 2.21209 -0.00032 -0.00021 0.00263 0.00242 2.21451 A21 2.07538 0.00059 0.00076 -0.00224 -0.00148 2.07389 A22 2.14403 -0.00021 0.00028 -0.00177 -0.00159 2.14244 A23 2.11520 0.00004 0.00008 0.00055 0.00053 2.11573 A24 2.02384 0.00018 -0.00034 0.00157 0.00113 2.02497 D1 3.13715 0.00010 -0.00096 0.00609 0.00513 -3.14090 D2 0.00255 0.00006 -0.00242 0.00542 0.00300 0.00555 D3 -0.00192 -0.00014 -0.00043 -0.00451 -0.00495 -0.00687 D4 -3.13652 -0.00018 -0.00190 -0.00518 -0.00708 3.13958 D5 -0.02319 0.00027 0.01111 -0.08456 -0.07344 -0.09663 D6 -2.08026 -0.00073 0.01068 -0.08883 -0.07817 -2.15843 D7 2.09794 -0.00004 0.01014 -0.08091 -0.07076 2.02717 D8 3.12512 0.00023 0.00970 -0.08519 -0.07547 3.04965 D9 1.06805 -0.00077 0.00927 -0.08946 -0.08021 0.98785 D10 -1.03693 -0.00008 0.00873 -0.08154 -0.07280 -1.10973 D11 1.00245 0.00008 0.00529 -0.02604 -0.02073 0.98171 D12 -1.01783 -0.00012 0.00496 -0.02122 -0.01623 -1.03406 D13 3.12991 -0.00003 0.00328 -0.01371 -0.01043 3.11948 D14 3.12474 -0.00003 0.00515 -0.02309 -0.01794 3.10680 D15 1.10447 -0.00023 0.00481 -0.01827 -0.01344 1.09103 D16 -1.03098 -0.00014 0.00313 -0.01076 -0.00764 -1.03862 D17 -1.10161 0.00013 0.00421 -0.02152 -0.01733 -1.11893 D18 -3.12188 -0.00008 0.00387 -0.01669 -0.01282 -3.13471 D19 1.02586 0.00001 0.00219 -0.00919 -0.00703 1.01883 D20 3.11941 -0.00019 -0.00158 0.01804 0.01646 3.13586 D21 -0.02283 -0.00013 0.00064 0.01115 0.01179 -0.01104 D22 -1.03055 -0.00020 -0.00336 0.03098 0.02761 -1.00294 D23 2.11041 -0.00014 -0.00114 0.02409 0.02294 2.13334 D24 0.98173 0.00043 -0.00267 0.02936 0.02670 1.00843 D25 -2.16050 0.00049 -0.00045 0.02247 0.02203 -2.13847 D26 -0.00272 0.00026 -0.00097 0.01314 0.01218 0.00946 D27 -3.12728 -0.00066 -0.00301 -0.01281 -0.01582 3.14009 D28 3.13821 0.00032 0.00135 0.00597 0.00732 -3.13765 D29 0.01365 -0.00060 -0.00069 -0.01999 -0.02068 -0.00703 Item Value Threshold Converged? Maximum Force 0.006043 0.000450 NO RMS Force 0.001239 0.000300 NO Maximum Displacement 0.135765 0.001800 NO RMS Displacement 0.040658 0.001200 NO Predicted change in Energy=-3.214739D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.981086 1.143351 -0.206589 2 1 0 -4.349047 0.354075 -0.570156 3 1 0 -6.037703 1.005254 -0.334367 4 6 0 -4.487462 2.216289 0.370992 5 1 0 -5.154357 2.985461 0.722885 6 6 0 -3.025527 2.475752 0.585695 7 1 0 -2.447661 1.609344 0.284475 8 1 0 -2.842697 2.645384 1.642846 9 6 0 -2.565289 3.711426 -0.206578 10 1 0 -3.173952 4.567997 0.076405 11 1 0 -2.758005 3.536396 -1.261210 12 6 0 -1.109675 4.075599 -0.032983 13 1 0 -0.798744 4.938453 -0.596696 14 6 0 -0.225912 3.458460 0.721150 15 1 0 -0.466080 2.591820 1.305599 16 1 0 0.791444 3.796413 0.776112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074528 0.000000 3 H 1.073237 1.825154 0.000000 4 C 1.314709 2.091114 2.089829 0.000000 5 H 2.070583 3.040505 2.412323 1.077128 0.000000 6 C 2.495440 2.754852 3.475929 1.500224 2.193295 7 H 2.622315 2.433385 3.692735 2.129943 3.067916 8 H 3.201440 3.523714 4.099690 2.122966 2.511126 9 C 3.525774 3.819134 4.404243 2.502753 2.845031 10 H 3.882527 4.422219 4.589438 2.709727 2.616173 11 H 3.432344 3.624381 4.245249 2.719888 3.159536 12 C 4.859634 4.963046 5.814062 3.876813 4.256665 13 H 5.661005 5.798438 6.556338 4.685429 4.952458 14 C 5.369554 5.320237 6.396034 4.452686 4.951091 15 H 4.976953 4.858332 6.020769 4.145604 4.740723 16 H 6.428573 6.331412 7.460629 5.525194 6.001086 6 7 8 9 10 6 C 0.000000 7 H 1.084124 0.000000 8 H 1.086172 1.753454 0.000000 9 C 1.538313 2.161879 2.152619 0.000000 10 H 2.158448 3.053591 2.501981 1.088239 0.000000 11 H 2.146531 2.489777 3.038851 1.086289 1.739662 12 C 2.571529 2.823722 2.803085 1.510487 2.125009 13 H 3.524416 3.818162 3.801508 2.185971 2.496381 14 C 2.970170 2.923369 2.891052 2.529300 3.215231 15 H 2.661297 2.436107 2.401024 2.819020 3.570541 16 H 4.043473 3.939135 3.909358 3.498651 4.099914 11 12 13 14 15 11 H 0.000000 12 C 2.125153 0.000000 13 H 2.499209 1.076554 0.000000 14 C 3.216725 1.315528 2.062822 0.000000 15 H 3.568424 2.099432 3.039092 1.072533 0.000000 16 H 4.100839 2.084906 2.391141 1.073427 1.820101 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 2.807279 -0.269031 0.388048 2 1 0 2.652663 -0.977279 1.181200 3 1 0 3.808628 0.096603 0.263752 4 6 0 1.824906 0.122205 -0.393192 5 1 0 2.020452 0.833607 -1.177968 6 6 0 0.404350 -0.346854 -0.280601 7 1 0 0.329614 -1.123844 0.471747 8 1 0 0.090753 -0.772433 -1.229447 9 6 0 -0.531924 0.819616 0.078767 10 1 0 -0.424244 1.609349 -0.662172 11 1 0 -0.207263 1.243638 1.024718 12 6 0 -1.993847 0.455237 0.186377 13 1 0 -2.637748 1.278725 0.443722 14 6 0 -2.527850 -0.731715 -0.004929 15 1 0 -1.945655 -1.595672 -0.259790 16 1 0 -3.584682 -0.889441 0.097417 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5696991 1.5516456 1.4588200 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 215.8274339863 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= 7.93D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\anti_4_trial.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999943 0.010534 -0.000139 0.001900 Ang= 1.23 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722649. 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) = -231.690869338 A.U. after 11 cycles NFock= 11 Conv=0.20D-08 -V/T= 2.0016 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 -0.001234363 -0.001439049 -0.000636864 2 1 -0.000035454 -0.000131644 0.000021699 3 1 -0.000056404 0.000002501 -0.000526711 4 6 -0.004361822 -0.000484024 0.000633593 5 1 0.000076453 0.000055914 -0.000030588 6 6 0.002958860 -0.000230417 0.002438094 7 1 0.000113095 0.000366604 -0.000245141 8 1 0.000360151 0.000025737 0.000102742 9 6 0.000460873 0.000870678 -0.001849152 10 1 0.000289959 -0.000350550 0.000378144 11 1 0.000033841 0.000051827 -0.000451455 12 6 0.000294704 0.002175187 -0.000079289 13 1 0.000184192 0.000138788 -0.000245052 14 6 0.000919374 -0.001275531 -0.000079631 15 1 0.000087496 0.000115803 0.000386211 16 1 -0.000090955 0.000108176 0.000183400 ------------------------------------------------------------------- Cartesian Forces: Max 0.004361822 RMS 0.001037415 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 0.005890749 RMS 0.000944758 Search for a local minimum. Step number 11 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 9 10 11 DE= -1.32D-04 DEPred=-3.21D-04 R= 4.09D-01 Trust test= 4.09D-01 RLast= 2.06D-01 DXMaxT set to 8.18D-01 ITU= 0 1 -1 1 1 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00163 0.00230 0.00251 0.01262 0.01436 Eigenvalues --- 0.02638 0.02682 0.02733 0.02829 0.03977 Eigenvalues --- 0.04232 0.05139 0.05278 0.08541 0.09495 Eigenvalues --- 0.12110 0.12735 0.14961 0.15629 0.15976 Eigenvalues --- 0.15988 0.16000 0.16073 0.17981 0.20865 Eigenvalues --- 0.21746 0.21813 0.26468 0.32392 0.32832 Eigenvalues --- 0.37100 0.37165 0.37217 0.37226 0.37230 Eigenvalues --- 0.37231 0.37238 0.37268 0.37405 0.37599 Eigenvalues --- 0.54366 0.64272 RFO step: Lambda=-8.55583733D-05 EMin= 1.63383481D-03 Quartic linear search produced a step of -0.36183. Iteration 1 RMS(Cart)= 0.01960381 RMS(Int)= 0.00015281 Iteration 2 RMS(Cart)= 0.00028432 RMS(Int)= 0.00001004 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00001004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03056 0.00007 -0.00011 0.00017 0.00006 2.03063 R2 2.02812 0.00012 0.00022 0.00004 0.00026 2.02838 R3 2.48444 0.00228 0.00147 0.00197 0.00344 2.48788 R4 2.03548 -0.00002 -0.00012 -0.00011 -0.00023 2.03525 R5 2.83501 0.00589 0.01044 0.00622 0.01665 2.85167 R6 2.04870 -0.00016 0.00006 -0.00053 -0.00047 2.04822 R7 2.05257 0.00016 0.00047 -0.00041 0.00006 2.05263 R8 2.90699 0.00303 0.01008 0.00116 0.01124 2.91823 R9 2.05647 -0.00034 0.00000 -0.00093 -0.00093 2.05554 R10 2.05279 0.00042 0.00046 0.00026 0.00071 2.05350 R11 2.85441 0.00167 0.00799 -0.00219 0.00580 2.86021 R12 2.03439 0.00029 0.00008 0.00033 0.00041 2.03480 R13 2.48599 0.00139 0.00129 0.00125 0.00254 2.48853 R14 2.02679 0.00010 -0.00008 0.00025 0.00018 2.02697 R15 2.02848 -0.00004 0.00001 -0.00007 -0.00006 2.02842 A1 2.03118 -0.00021 -0.00049 -0.00036 -0.00085 2.03033 A2 2.12616 -0.00003 0.00039 -0.00017 0.00021 2.12637 A3 2.12582 0.00024 0.00011 0.00055 0.00066 2.12648 A4 2.08729 -0.00029 0.00035 0.00128 0.00159 2.08889 A5 2.17718 0.00074 0.00135 -0.00025 0.00107 2.17825 A6 2.01871 -0.00045 -0.00170 -0.00108 -0.00282 2.01589 A7 1.91925 -0.00012 -0.00191 0.00019 -0.00173 1.91751 A8 1.90745 -0.00005 -0.00152 0.00399 0.00248 1.90993 A9 1.93560 0.00093 0.00401 -0.00356 0.00045 1.93604 A10 1.88127 0.00016 0.00025 0.00135 0.00161 1.88289 A11 1.91706 -0.00067 -0.00185 -0.00148 -0.00334 1.91372 A12 1.90229 -0.00026 0.00092 -0.00032 0.00060 1.90289 A13 1.90816 -0.00064 -0.00293 -0.00149 -0.00443 1.90373 A14 1.89390 -0.00009 0.00211 -0.00013 0.00198 1.89588 A15 2.00732 0.00125 0.00233 0.00011 0.00243 2.00975 A16 1.85465 0.00029 0.00173 0.00066 0.00240 1.85705 A17 1.89582 -0.00045 -0.00236 -0.00165 -0.00402 1.89181 A18 1.89799 -0.00041 -0.00088 0.00258 0.00171 1.89970 A19 1.99477 0.00012 0.00034 -0.00053 -0.00020 1.99457 A20 2.21451 -0.00010 -0.00088 -0.00024 -0.00113 2.21338 A21 2.07389 -0.00002 0.00054 0.00080 0.00133 2.07523 A22 2.14244 0.00027 0.00058 0.00036 0.00096 2.14339 A23 2.11573 -0.00011 -0.00019 -0.00020 -0.00036 2.11537 A24 2.02497 -0.00015 -0.00041 -0.00017 -0.00055 2.02442 D1 -3.14090 -0.00007 -0.00186 -0.00246 -0.00433 3.13795 D2 0.00555 0.00021 -0.00108 0.01203 0.01095 0.01650 D3 -0.00687 0.00027 0.00179 0.00086 0.00264 -0.00423 D4 3.13958 0.00054 0.00256 0.01535 0.01792 -3.12568 D5 -0.09663 -0.00003 0.02657 -0.06543 -0.03886 -0.13549 D6 -2.15843 -0.00012 0.02828 -0.06958 -0.04129 -2.19972 D7 2.02717 -0.00034 0.02560 -0.06953 -0.04392 1.98325 D8 3.04965 0.00024 0.02731 -0.05146 -0.02416 3.02548 D9 0.98785 0.00015 0.02902 -0.05561 -0.02659 0.96126 D10 -1.10973 -0.00008 0.02634 -0.05556 -0.02922 -1.13896 D11 0.98171 0.00014 0.00750 -0.01416 -0.00667 0.97505 D12 -1.03406 0.00020 0.00587 -0.01408 -0.00821 -1.04227 D13 3.11948 -0.00006 0.00378 -0.01741 -0.01364 3.10584 D14 3.10680 0.00015 0.00649 -0.01728 -0.01078 3.09602 D15 1.09103 0.00020 0.00486 -0.01719 -0.01233 1.07870 D16 -1.03862 -0.00005 0.00277 -0.02052 -0.01775 -1.05637 D17 -1.11893 -0.00020 0.00627 -0.01668 -0.01041 -1.12934 D18 -3.13471 -0.00015 0.00464 -0.01659 -0.01195 3.13652 D19 1.01883 -0.00040 0.00254 -0.01993 -0.01738 1.00145 D20 3.13586 0.00018 -0.00596 0.01458 0.00862 -3.13870 D21 -0.01104 0.00033 -0.00427 0.02091 0.01665 0.00561 D22 -1.00294 -0.00013 -0.00999 0.01143 0.00144 -1.00150 D23 2.13334 0.00002 -0.00830 0.01776 0.00947 2.14281 D24 1.00843 -0.00026 -0.00966 0.01271 0.00304 1.01147 D25 -2.13847 -0.00010 -0.00797 0.01904 0.01106 -2.12741 D26 0.00946 -0.00037 -0.00441 -0.00586 -0.01026 -0.00080 D27 3.14009 0.00012 0.00572 -0.00756 -0.00183 3.13825 D28 -3.13765 -0.00021 -0.00265 0.00073 -0.00192 -3.13957 D29 -0.00703 0.00028 0.00748 -0.00097 0.00652 -0.00051 Item Value Threshold Converged? Maximum Force 0.005891 0.000450 NO RMS Force 0.000945 0.000300 NO Maximum Displacement 0.069763 0.001800 NO RMS Displacement 0.019675 0.001200 NO Predicted change in Energy=-1.041595D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.991491 1.150348 -0.217065 2 1 0 -4.361244 0.370355 -0.603178 3 1 0 -6.048227 1.019224 -0.352143 4 6 0 -4.494794 2.208321 0.388934 5 1 0 -5.158465 2.971174 0.759802 6 6 0 -3.023299 2.469827 0.597523 7 1 0 -2.448844 1.600290 0.299717 8 1 0 -2.834115 2.649414 1.651939 9 6 0 -2.561305 3.700059 -0.213546 10 1 0 -3.174415 4.556219 0.058987 11 1 0 -2.748681 3.511445 -1.267187 12 6 0 -1.106629 4.078438 -0.035763 13 1 0 -0.800292 4.939437 -0.605212 14 6 0 -0.219422 3.468142 0.722229 15 1 0 -0.455720 2.604941 1.313475 16 1 0 0.795190 3.813840 0.779068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074562 0.000000 3 H 1.073374 1.824818 0.000000 4 C 1.316529 2.092903 2.091961 0.000000 5 H 2.073055 3.042620 2.416239 1.077008 0.000000 6 C 2.505665 2.763976 3.486589 1.509036 2.199231 7 H 2.633355 2.446473 3.703797 2.136252 3.071327 8 H 3.224073 3.551308 4.123637 2.132510 2.510387 9 C 3.522335 3.805065 4.400535 2.515282 2.867738 10 H 3.870133 4.400964 4.575823 2.713833 2.634381 11 H 3.421656 3.592730 4.235029 2.736745 3.194939 12 C 4.868134 4.966322 5.820505 3.893246 4.275082 13 H 5.663391 5.792831 6.555374 4.700708 4.973026 14 C 5.387679 5.339258 6.412990 4.469568 4.964125 15 H 5.003160 4.890813 6.046893 4.162476 4.749368 16 H 6.447646 6.352716 7.478092 5.542005 6.013024 6 7 8 9 10 6 C 0.000000 7 H 1.083874 0.000000 8 H 1.086203 1.754309 0.000000 9 C 1.544261 2.164513 2.158314 0.000000 10 H 2.160067 3.053183 2.507829 1.087745 0.000000 11 H 2.153491 2.489499 3.044946 1.086666 1.741132 12 C 2.581144 2.838187 2.806182 1.513558 2.124380 13 H 3.533738 3.832300 3.804651 2.188750 2.494890 14 C 2.978911 2.938999 2.893320 2.532563 3.218041 15 H 2.668953 2.451444 2.402769 2.822156 3.573868 16 H 4.052183 3.956430 3.910198 3.502040 4.102122 11 12 13 14 15 11 H 0.000000 12 C 2.129371 0.000000 13 H 2.504714 1.076770 0.000000 14 C 3.218199 1.316871 2.064998 0.000000 15 H 3.569207 2.101266 3.041374 1.072625 0.000000 16 H 4.103367 2.085876 2.393483 1.073394 1.819835 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 2.812898 -0.248371 0.399504 2 1 0 2.655786 -0.920769 1.222839 3 1 0 3.812023 0.122503 0.271703 4 6 0 1.833827 0.100803 -0.408423 5 1 0 2.029453 0.779978 -1.221073 6 6 0 0.403748 -0.363373 -0.279559 7 1 0 0.331981 -1.127056 0.486222 8 1 0 0.080085 -0.801794 -1.219168 9 6 0 -0.529091 0.815500 0.073729 10 1 0 -0.415311 1.595763 -0.675559 11 1 0 -0.202790 1.245743 1.016736 12 6 0 -1.997673 0.464609 0.178615 13 1 0 -2.635490 1.297113 0.422662 14 6 0 -2.539427 -0.723319 0.006922 15 1 0 -1.963552 -1.595147 -0.235583 16 1 0 -3.597879 -0.871435 0.106490 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5575270 1.5411630 1.4524787 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 215.3450925417 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= 8.10D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\anti_4_trial.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999944 0.010586 -0.000003 0.000615 Ang= 1.22 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.690965962 A.U. after 10 cycles NFock= 10 Conv=0.73D-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 0.000229546 0.000578437 0.000234010 2 1 0.000045109 -0.000065657 0.000102941 3 1 0.000007576 -0.000021625 0.000039573 4 6 -0.000664472 -0.000179514 -0.000660574 5 1 -0.000037892 -0.000123931 0.000057021 6 6 0.000469159 -0.000054776 0.000354815 7 1 0.000109054 0.000099509 -0.000092017 8 1 0.000029498 0.000054035 -0.000246023 9 6 0.000003392 0.000019183 0.000259478 10 1 -0.000086524 -0.000075877 0.000044818 11 1 0.000077043 -0.000048666 0.000099524 12 6 0.000176750 -0.000469858 0.000184193 13 1 0.000068516 0.000026651 0.000003495 14 6 -0.000387208 0.000171666 -0.000470578 15 1 -0.000017037 0.000006553 0.000025395 16 1 -0.000022510 0.000083868 0.000063927 ------------------------------------------------------------------- Cartesian Forces: Max 0.000664472 RMS 0.000234555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000674491 RMS 0.000156446 Search for a local minimum. Step number 12 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 9 10 11 12 DE= -9.66D-05 DEPred=-1.04D-04 R= 9.28D-01 TightC=F SS= 1.41D+00 RLast= 1.02D-01 DXNew= 1.3759D+00 3.0701D-01 Trust test= 9.28D-01 RLast= 1.02D-01 DXMaxT set to 8.18D-01 ITU= 1 0 1 -1 1 1 0 1 0 0 1 0 Eigenvalues --- 0.00186 0.00230 0.00261 0.01325 0.01437 Eigenvalues --- 0.02608 0.02703 0.02750 0.02816 0.04018 Eigenvalues --- 0.04249 0.05121 0.05281 0.08489 0.09503 Eigenvalues --- 0.12128 0.12739 0.15022 0.15644 0.15976 Eigenvalues --- 0.15987 0.16000 0.16069 0.17801 0.20822 Eigenvalues --- 0.21743 0.21765 0.26667 0.31360 0.32787 Eigenvalues --- 0.37133 0.37183 0.37205 0.37220 0.37230 Eigenvalues --- 0.37231 0.37240 0.37258 0.37529 0.37600 Eigenvalues --- 0.54298 0.66983 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 RFO step: Lambda=-3.21708815D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.93039 0.06961 Iteration 1 RMS(Cart)= 0.01025986 RMS(Int)= 0.00004817 Iteration 2 RMS(Cart)= 0.00007412 RMS(Int)= 0.00000066 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03063 0.00004 0.00000 0.00010 0.00009 2.03072 R2 2.02838 -0.00001 -0.00002 0.00002 0.00000 2.02838 R3 2.48788 -0.00067 -0.00024 -0.00093 -0.00117 2.48671 R4 2.03525 -0.00004 0.00002 -0.00015 -0.00014 2.03512 R5 2.85167 0.00041 -0.00116 0.00325 0.00209 2.85376 R6 2.04822 0.00000 0.00003 -0.00008 -0.00004 2.04818 R7 2.05263 -0.00022 0.00000 -0.00061 -0.00062 2.05201 R8 2.91823 -0.00039 -0.00078 -0.00006 -0.00084 2.91739 R9 2.05554 0.00000 0.00006 -0.00007 0.00000 2.05554 R10 2.05350 -0.00010 -0.00005 -0.00019 -0.00024 2.05326 R11 2.86021 -0.00024 -0.00040 -0.00030 -0.00070 2.85951 R12 2.03480 0.00004 -0.00003 0.00016 0.00014 2.03494 R13 2.48853 -0.00063 -0.00018 -0.00090 -0.00108 2.48745 R14 2.02697 0.00001 -0.00001 0.00005 0.00004 2.02701 R15 2.02842 0.00001 0.00000 0.00003 0.00003 2.02845 A1 2.03033 0.00002 0.00006 0.00002 0.00008 2.03041 A2 2.12637 -0.00005 -0.00001 -0.00023 -0.00024 2.12613 A3 2.12648 0.00003 -0.00005 0.00020 0.00015 2.12664 A4 2.08889 0.00000 -0.00011 0.00040 0.00029 2.08917 A5 2.17825 -0.00016 -0.00007 -0.00071 -0.00078 2.17747 A6 2.01589 0.00016 0.00020 0.00038 0.00057 2.01646 A7 1.91751 0.00015 0.00012 0.00032 0.00044 1.91795 A8 1.90993 0.00017 -0.00017 0.00119 0.00102 1.91095 A9 1.93604 -0.00027 -0.00003 -0.00120 -0.00123 1.93481 A10 1.88289 0.00000 -0.00011 0.00100 0.00089 1.88377 A11 1.91372 -0.00003 0.00023 -0.00102 -0.00079 1.91293 A12 1.90289 -0.00002 -0.00004 -0.00023 -0.00027 1.90263 A13 1.90373 -0.00009 0.00031 -0.00065 -0.00035 1.90339 A14 1.89588 0.00000 -0.00014 -0.00028 -0.00042 1.89547 A15 2.00975 -0.00002 -0.00017 0.00021 0.00004 2.00979 A16 1.85705 0.00004 -0.00017 0.00065 0.00048 1.85753 A17 1.89181 0.00014 0.00028 0.00110 0.00138 1.89319 A18 1.89970 -0.00006 -0.00012 -0.00098 -0.00110 1.89860 A19 1.99457 0.00009 0.00001 0.00038 0.00040 1.99497 A20 2.21338 -0.00004 0.00008 -0.00010 -0.00002 2.21336 A21 2.07523 -0.00004 -0.00009 -0.00028 -0.00038 2.07485 A22 2.14339 0.00001 -0.00007 0.00026 0.00019 2.14358 A23 2.11537 -0.00003 0.00002 -0.00025 -0.00023 2.11514 A24 2.02442 0.00002 0.00004 0.00001 0.00004 2.02446 D1 3.13795 0.00015 0.00030 0.00580 0.00611 -3.13913 D2 0.01650 0.00006 -0.00076 0.00154 0.00077 0.01727 D3 -0.00423 0.00001 -0.00018 0.00219 0.00201 -0.00222 D4 -3.12568 -0.00008 -0.00125 -0.00208 -0.00333 -3.12901 D5 -0.13549 0.00018 0.00270 0.01527 0.01797 -0.11752 D6 -2.19972 -0.00002 0.00287 0.01314 0.01601 -2.18371 D7 1.98325 0.00007 0.00306 0.01341 0.01646 1.99971 D8 3.02548 0.00009 0.00168 0.01116 0.01284 3.03832 D9 0.96126 -0.00011 0.00185 0.00903 0.01088 0.97214 D10 -1.13896 -0.00002 0.00203 0.00930 0.01133 -1.12763 D11 0.97505 0.00000 0.00046 0.00808 0.00854 0.98359 D12 -1.04227 0.00000 0.00057 0.00781 0.00838 -1.03389 D13 3.10584 0.00009 0.00095 0.00916 0.01011 3.11596 D14 3.09602 -0.00001 0.00075 0.00701 0.00776 3.10378 D15 1.07870 0.00000 0.00086 0.00674 0.00760 1.08630 D16 -1.05637 0.00009 0.00124 0.00810 0.00933 -1.04704 D17 -1.12934 -0.00003 0.00072 0.00750 0.00822 -1.12112 D18 3.13652 -0.00002 0.00083 0.00723 0.00806 -3.13860 D19 1.00145 0.00007 0.00121 0.00858 0.00979 1.01124 D20 -3.13870 0.00000 -0.00060 0.00182 0.00121 -3.13748 D21 0.00561 -0.00002 -0.00116 0.00150 0.00035 0.00596 D22 -1.00150 -0.00002 -0.00010 0.00195 0.00185 -0.99964 D23 2.14281 -0.00004 -0.00066 0.00164 0.00098 2.14379 D24 1.01147 0.00007 -0.00021 0.00279 0.00258 1.01405 D25 -2.12741 0.00004 -0.00077 0.00248 0.00171 -2.12570 D26 -0.00080 -0.00001 0.00071 -0.00124 -0.00053 -0.00133 D27 3.13825 0.00010 0.00013 0.00325 0.00338 -3.14155 D28 -3.13957 -0.00003 0.00013 -0.00156 -0.00143 -3.14100 D29 -0.00051 0.00008 -0.00045 0.00293 0.00248 0.00196 Item Value Threshold Converged? Maximum Force 0.000674 0.000450 NO RMS Force 0.000156 0.000300 YES Maximum Displacement 0.037434 0.001800 NO RMS Displacement 0.010241 0.001200 NO Predicted change in Energy=-5.925919D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.988532 1.145355 -0.214416 2 1 0 -4.355370 0.359551 -0.583752 3 1 0 -6.044334 1.011351 -0.353892 4 6 0 -4.496488 2.210847 0.380767 5 1 0 -5.162784 2.976876 0.739993 6 6 0 -3.025284 2.473641 0.597644 7 1 0 -2.447875 1.606201 0.299515 8 1 0 -2.840742 2.651570 1.652828 9 6 0 -2.562370 3.706074 -0.208697 10 1 0 -3.172911 4.562258 0.069462 11 1 0 -2.752748 3.522274 -1.262518 12 6 0 -1.106186 4.078768 -0.034452 13 1 0 -0.799033 4.942347 -0.599674 14 6 0 -0.218485 3.461848 0.716578 15 1 0 -0.455262 2.596504 1.304529 16 1 0 0.796652 3.806009 0.773665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074612 0.000000 3 H 1.073372 1.824905 0.000000 4 C 1.315912 2.092250 2.091493 0.000000 5 H 2.072614 3.042138 2.415989 1.076936 0.000000 6 C 2.505618 2.763005 3.486885 1.510145 2.200548 7 H 2.632763 2.443938 3.703418 2.137526 3.073028 8 H 3.219982 3.542561 4.120709 2.133980 2.516142 9 C 3.527545 3.815066 4.405302 2.514754 2.862498 10 H 3.879729 4.414482 4.586201 2.716230 2.631092 11 H 3.427388 3.609977 4.238499 2.731457 3.180531 12 C 4.869283 4.969055 5.822061 3.893031 4.274333 13 H 5.667228 5.800845 6.559445 4.700376 4.969920 14 C 5.383887 5.331878 6.410254 4.469797 4.968082 15 H 4.996355 4.876515 6.041588 4.163361 4.756484 16 H 6.443892 6.345391 7.475332 5.542224 6.016932 6 7 8 9 10 6 C 0.000000 7 H 1.083852 0.000000 8 H 1.085877 1.754593 0.000000 9 C 1.543816 2.163529 2.157486 0.000000 10 H 2.159420 3.052356 2.503620 1.087743 0.000000 11 H 2.152698 2.490830 3.043864 1.086538 1.741343 12 C 2.580488 2.832888 2.809358 1.513187 2.125068 13 H 3.533310 3.828458 3.806573 2.188742 2.495498 14 C 2.978057 2.930451 2.899887 2.531714 3.218430 15 H 2.668295 2.441569 2.411402 2.821507 3.574241 16 H 4.051344 3.948535 3.916158 3.501150 4.101859 11 12 13 14 15 11 H 0.000000 12 C 2.128145 0.000000 13 H 2.504590 1.076841 0.000000 14 C 3.216047 1.316301 2.064324 0.000000 15 H 3.567243 2.100876 3.040913 1.072647 0.000000 16 H 4.101803 2.085244 2.392392 1.073411 1.819893 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 2.812470 -0.259429 0.396892 2 1 0 2.654435 -0.956371 1.199443 3 1 0 3.812344 0.112870 0.279525 4 6 0 1.834739 0.112960 -0.401226 5 1 0 2.031926 0.811942 -1.196420 6 6 0 0.403868 -0.356132 -0.286780 7 1 0 0.328609 -1.129294 0.469057 8 1 0 0.085401 -0.781994 -1.233538 9 6 0 -0.531644 0.816786 0.077150 10 1 0 -0.420600 1.603356 -0.665926 11 1 0 -0.205364 1.239643 1.023352 12 6 0 -1.998518 0.460592 0.182710 13 1 0 -2.638914 1.289303 0.433148 14 6 0 -2.536632 -0.727312 0.003920 15 1 0 -1.958730 -1.595607 -0.246409 16 1 0 -3.594808 -0.878642 0.101761 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5371829 1.5421049 1.4521452 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 215.3633672606 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: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\anti_4_trial.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.006299 0.000102 -0.000242 Ang= -0.72 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.690969784 A.U. after 9 cycles NFock= 9 Conv=0.90D-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 -0.000072927 -0.000193124 0.000052908 2 1 -0.000008551 0.000047033 -0.000098368 3 1 0.000004456 -0.000004680 -0.000033174 4 6 0.000261874 0.000099582 0.000223556 5 1 0.000016525 0.000048172 -0.000081597 6 6 -0.000126257 0.000054521 -0.000105370 7 1 -0.000058213 -0.000019632 0.000002027 8 1 0.000006375 -0.000005961 0.000006531 9 6 0.000026976 -0.000050892 -0.000013726 10 1 0.000033020 -0.000011859 -0.000000513 11 1 -0.000031731 -0.000010335 -0.000024075 12 6 -0.000173071 0.000120018 -0.000072892 13 1 0.000002584 -0.000003939 -0.000000544 14 6 0.000079616 0.000008472 0.000209174 15 1 0.000010851 -0.000016941 -0.000015365 16 1 0.000028472 -0.000060435 -0.000048571 ------------------------------------------------------------------- Cartesian Forces: Max 0.000261874 RMS 0.000084645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000204755 RMS 0.000050605 Search for a local minimum. Step number 13 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 9 10 11 12 13 DE= -3.82D-06 DEPred=-5.93D-06 R= 6.45D-01 TightC=F SS= 1.41D+00 RLast= 4.53D-02 DXNew= 1.3759D+00 1.3576D-01 Trust test= 6.45D-01 RLast= 4.53D-02 DXMaxT set to 8.18D-01 ITU= 1 1 0 1 -1 1 1 0 1 0 0 1 0 Eigenvalues --- 0.00175 0.00230 0.00291 0.01377 0.01439 Eigenvalues --- 0.02640 0.02722 0.02782 0.03145 0.04129 Eigenvalues --- 0.04314 0.05099 0.05288 0.08449 0.09480 Eigenvalues --- 0.12164 0.12767 0.15009 0.15611 0.15969 Eigenvalues --- 0.15983 0.16003 0.16097 0.17929 0.20959 Eigenvalues --- 0.21668 0.21761 0.26584 0.31859 0.33079 Eigenvalues --- 0.37048 0.37156 0.37203 0.37221 0.37230 Eigenvalues --- 0.37233 0.37245 0.37268 0.37516 0.37586 Eigenvalues --- 0.54320 0.68205 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 RFO step: Lambda=-4.17206868D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.71926 0.26136 0.01938 Iteration 1 RMS(Cart)= 0.00295463 RMS(Int)= 0.00000287 Iteration 2 RMS(Cart)= 0.00000470 RMS(Int)= 0.00000023 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03072 -0.00001 -0.00003 0.00002 0.00000 2.03072 R2 2.02838 0.00000 0.00000 -0.00001 -0.00001 2.02837 R3 2.48671 0.00019 0.00026 -0.00005 0.00022 2.48693 R4 2.03512 0.00000 0.00004 -0.00005 -0.00001 2.03511 R5 2.85376 -0.00020 -0.00091 0.00038 -0.00053 2.85323 R6 2.04818 -0.00002 0.00002 -0.00004 -0.00002 2.04816 R7 2.05201 0.00001 0.00017 -0.00018 -0.00001 2.05200 R8 2.91739 -0.00005 0.00002 -0.00024 -0.00022 2.91717 R9 2.05554 -0.00003 0.00002 -0.00006 -0.00004 2.05550 R10 2.05326 0.00003 0.00005 -0.00002 0.00004 2.05330 R11 2.85951 -0.00003 0.00008 -0.00021 -0.00012 2.85939 R12 2.03494 0.00000 -0.00005 0.00004 -0.00001 2.03493 R13 2.48745 0.00020 0.00025 -0.00002 0.00023 2.48768 R14 2.02701 0.00000 -0.00002 0.00002 0.00000 2.02701 R15 2.02845 0.00000 -0.00001 0.00001 0.00001 2.02846 A1 2.03041 -0.00002 -0.00001 -0.00007 -0.00008 2.03033 A2 2.12613 0.00001 0.00006 -0.00007 0.00000 2.12613 A3 2.12664 0.00002 -0.00006 0.00015 0.00009 2.12673 A4 2.08917 0.00001 -0.00011 -0.00002 -0.00013 2.08904 A5 2.17747 0.00001 0.00020 -0.00017 0.00003 2.17750 A6 2.01646 -0.00002 -0.00011 0.00018 0.00007 2.01653 A7 1.91795 -0.00004 -0.00009 -0.00004 -0.00013 1.91783 A8 1.91095 -0.00002 -0.00033 0.00027 -0.00006 1.91089 A9 1.93481 0.00004 0.00034 -0.00021 0.00013 1.93494 A10 1.88377 0.00001 -0.00028 0.00016 -0.00012 1.88365 A11 1.91293 0.00002 0.00029 -0.00007 0.00022 1.91315 A12 1.90263 -0.00001 0.00006 -0.00011 -0.00005 1.90258 A13 1.90339 0.00003 0.00018 -0.00011 0.00007 1.90346 A14 1.89547 -0.00001 0.00008 -0.00013 -0.00005 1.89542 A15 2.00979 -0.00003 -0.00006 -0.00005 -0.00011 2.00968 A16 1.85753 0.00000 -0.00018 0.00012 -0.00006 1.85747 A17 1.89319 -0.00003 -0.00031 0.00012 -0.00019 1.89300 A18 1.89860 0.00005 0.00028 0.00006 0.00034 1.89894 A19 1.99497 0.00002 -0.00011 0.00021 0.00011 1.99508 A20 2.21336 -0.00003 0.00003 -0.00008 -0.00005 2.21331 A21 2.07485 0.00001 0.00008 -0.00014 -0.00006 2.07479 A22 2.14358 -0.00001 -0.00007 0.00003 -0.00004 2.14354 A23 2.11514 0.00002 0.00007 0.00003 0.00010 2.11524 A24 2.02446 -0.00002 0.00000 -0.00006 -0.00006 2.02441 D1 -3.13913 -0.00012 -0.00163 -0.00170 -0.00333 3.14073 D2 0.01727 -0.00007 -0.00043 -0.00093 -0.00136 0.01591 D3 -0.00222 0.00000 -0.00061 0.00006 -0.00056 -0.00278 D4 -3.12901 0.00005 0.00059 0.00083 0.00142 -3.12760 D5 -0.11752 -0.00004 -0.00429 0.00383 -0.00046 -0.11798 D6 -2.18371 -0.00001 -0.00370 0.00349 -0.00020 -2.18391 D7 1.99971 -0.00001 -0.00377 0.00359 -0.00018 1.99953 D8 3.03832 0.00000 -0.00314 0.00457 0.00144 3.03976 D9 0.97214 0.00003 -0.00254 0.00424 0.00170 0.97384 D10 -1.12763 0.00003 -0.00261 0.00433 0.00171 -1.12591 D11 0.98359 0.00000 -0.00227 -0.00093 -0.00320 0.98040 D12 -1.03389 0.00000 -0.00219 -0.00094 -0.00314 -1.03702 D13 3.11596 -0.00003 -0.00257 -0.00089 -0.00347 3.11249 D14 3.10378 -0.00001 -0.00197 -0.00115 -0.00312 3.10066 D15 1.08630 -0.00001 -0.00190 -0.00117 -0.00306 1.08324 D16 -1.04704 -0.00005 -0.00228 -0.00112 -0.00339 -1.05043 D17 -1.12112 0.00001 -0.00211 -0.00106 -0.00317 -1.12429 D18 -3.13860 0.00000 -0.00203 -0.00108 -0.00311 3.14148 D19 1.01124 -0.00003 -0.00241 -0.00103 -0.00344 1.00781 D20 -3.13748 -0.00001 -0.00051 -0.00241 -0.00292 -3.14041 D21 0.00596 0.00000 -0.00042 -0.00240 -0.00282 0.00313 D22 -0.99964 -0.00002 -0.00055 -0.00250 -0.00305 -1.00270 D23 2.14379 -0.00001 -0.00046 -0.00249 -0.00295 2.14084 D24 1.01405 -0.00001 -0.00078 -0.00226 -0.00304 1.01100 D25 -2.12570 0.00000 -0.00069 -0.00225 -0.00294 -2.12865 D26 -0.00133 0.00002 0.00035 0.00015 0.00050 -0.00083 D27 -3.14155 -0.00007 -0.00091 -0.00064 -0.00156 3.14008 D28 -3.14100 0.00003 0.00044 0.00016 0.00060 -3.14040 D29 0.00196 -0.00006 -0.00082 -0.00063 -0.00145 0.00051 Item Value Threshold Converged? Maximum Force 0.000205 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.007781 0.001800 NO RMS Displacement 0.002955 0.001200 NO Predicted change in Energy=-8.731252D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.989900 1.145998 -0.213466 2 1 0 -4.358061 0.360870 -0.586481 3 1 0 -6.046020 1.013429 -0.351858 4 6 0 -4.495701 2.210404 0.382129 5 1 0 -5.160633 2.977162 0.742313 6 6 0 -3.024099 2.471880 0.595935 7 1 0 -2.448103 1.604258 0.295651 8 1 0 -2.837099 2.648390 1.650921 9 6 0 -2.562032 3.704876 -0.209807 10 1 0 -3.173378 4.560461 0.068345 11 1 0 -2.751960 3.521203 -1.263752 12 6 0 -1.106372 4.078885 -0.034560 13 1 0 -0.798872 4.941188 -0.601534 14 6 0 -0.219251 3.464267 0.719254 15 1 0 -0.456257 2.599965 1.308647 16 1 0 0.795984 3.808234 0.775842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074610 0.000000 3 H 1.073367 1.824853 0.000000 4 C 1.316026 2.092349 2.091644 0.000000 5 H 2.072637 3.042170 2.416064 1.076933 0.000000 6 C 2.505487 2.762956 3.486746 1.509866 2.200344 7 H 2.632476 2.443790 3.703154 2.137182 3.072814 8 H 3.219886 3.542886 4.120848 2.133688 2.516440 9 C 3.527380 3.814444 4.404797 2.514540 2.861613 10 H 3.877851 4.412351 4.583675 2.714732 2.628735 11 H 3.428276 3.609150 4.239259 2.732719 3.181506 12 C 4.869869 4.970084 5.822184 3.892609 4.272512 13 H 5.667343 5.800635 6.559130 4.700140 4.968730 14 C 5.385483 5.335332 6.411328 4.469211 4.965386 15 H 4.998476 4.881509 6.043163 4.162607 4.753332 16 H 6.445361 6.348576 7.476340 5.541660 6.014407 6 7 8 9 10 6 C 0.000000 7 H 1.083840 0.000000 8 H 1.085873 1.754504 0.000000 9 C 1.543699 2.163577 2.157344 0.000000 10 H 2.159353 3.052348 2.504725 1.087721 0.000000 11 H 2.152574 2.489729 3.043743 1.086558 1.741302 12 C 2.580245 2.834266 2.807594 1.513123 2.124858 13 H 3.533136 3.828839 3.805896 2.188755 2.496391 14 C 2.977786 2.933745 2.895995 2.531733 3.217482 15 H 2.667991 2.446435 2.405806 2.821492 3.572763 16 H 4.051079 3.951227 3.912837 3.501208 4.101491 11 12 13 14 15 11 H 0.000000 12 C 2.128352 0.000000 13 H 2.503886 1.076838 0.000000 14 C 3.217168 1.316425 2.064397 0.000000 15 H 3.568777 2.100966 3.040970 1.072648 0.000000 16 H 4.102467 2.085416 2.392554 1.073414 1.819863 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 2.813406 -0.257182 0.395888 2 1 0 2.656684 -0.948698 1.203372 3 1 0 3.812751 0.115552 0.275488 4 6 0 1.834076 0.110600 -0.402594 5 1 0 2.029436 0.806562 -1.200878 6 6 0 0.403751 -0.357970 -0.282986 7 1 0 0.330183 -1.127215 0.476988 8 1 0 0.083651 -0.788968 -1.226859 9 6 0 -0.531341 0.816565 0.076286 10 1 0 -0.419521 1.600529 -0.669391 11 1 0 -0.205345 1.242550 1.021205 12 6 0 -1.998398 0.461380 0.181788 13 1 0 -2.638386 1.290544 0.431753 14 6 0 -2.537230 -0.726416 0.003531 15 1 0 -1.959704 -1.595254 -0.245785 16 1 0 -3.595333 -0.877460 0.102630 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5515027 1.5418736 1.4519982 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 215.3688513794 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: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\anti_4_trial.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001480 -0.000066 0.000013 Ang= 0.17 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) = -231.690970502 A.U. after 9 cycles NFock= 9 Conv=0.29D-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 -0.000003150 0.000003141 -0.000060244 2 1 -0.000007556 -0.000012244 0.000018726 3 1 -0.000002563 -0.000015678 0.000019292 4 6 0.000055228 0.000018692 -0.000012668 5 1 0.000008337 -0.000002574 0.000029163 6 6 -0.000052121 0.000017361 0.000010197 7 1 -0.000003941 -0.000002214 0.000000070 8 1 -0.000014312 -0.000001633 0.000016249 9 6 0.000009690 -0.000020333 -0.000010958 10 1 0.000002060 0.000000350 0.000007613 11 1 0.000001510 0.000004957 -0.000009378 12 6 -0.000010007 0.000037789 -0.000013529 13 1 -0.000000348 -0.000003483 -0.000002992 14 6 0.000015408 -0.000030595 -0.000006805 15 1 0.000004228 0.000001185 0.000002827 16 1 -0.000002464 0.000005279 0.000012435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060244 RMS 0.000018766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046710 RMS 0.000012214 Search for a local minimum. Step number 14 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 9 10 11 12 13 14 DE= -7.18D-07 DEPred=-8.73D-07 R= 8.22D-01 Trust test= 8.22D-01 RLast= 1.33D-02 DXMaxT set to 8.18D-01 ITU= 0 1 1 0 1 -1 1 1 0 1 0 0 1 0 Eigenvalues --- 0.00199 0.00230 0.00296 0.01415 0.01467 Eigenvalues --- 0.02620 0.02721 0.02802 0.03648 0.04186 Eigenvalues --- 0.04293 0.05084 0.05282 0.08431 0.09475 Eigenvalues --- 0.12306 0.12812 0.15035 0.15548 0.15962 Eigenvalues --- 0.15984 0.15997 0.16064 0.17708 0.20893 Eigenvalues --- 0.21639 0.21788 0.26753 0.31830 0.32848 Eigenvalues --- 0.36991 0.37155 0.37202 0.37218 0.37230 Eigenvalues --- 0.37232 0.37242 0.37246 0.37503 0.37601 Eigenvalues --- 0.54320 0.66585 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 RFO step: Lambda=-3.05892555D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.62712 0.26420 0.10081 0.00788 Iteration 1 RMS(Cart)= 0.00067265 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03072 0.00000 -0.00001 0.00000 -0.00001 2.03071 R2 2.02837 0.00000 0.00000 0.00000 0.00001 2.02838 R3 2.48693 0.00004 0.00002 0.00004 0.00006 2.48698 R4 2.03511 0.00000 0.00002 -0.00001 0.00001 2.03512 R5 2.85323 -0.00005 -0.00016 0.00001 -0.00015 2.85308 R6 2.04816 0.00000 0.00002 -0.00001 0.00000 2.04816 R7 2.05200 0.00001 0.00007 -0.00003 0.00004 2.05204 R8 2.91717 0.00001 0.00009 -0.00005 0.00004 2.91721 R9 2.05550 0.00000 0.00002 -0.00002 0.00000 2.05550 R10 2.05330 0.00001 0.00001 0.00002 0.00002 2.05332 R11 2.85939 0.00001 0.00008 -0.00006 0.00002 2.85941 R12 2.03493 0.00000 -0.00002 0.00001 0.00000 2.03493 R13 2.48768 0.00003 0.00001 0.00003 0.00004 2.48772 R14 2.02701 0.00000 -0.00001 0.00001 0.00000 2.02701 R15 2.02846 0.00000 -0.00001 0.00001 0.00000 2.02846 A1 2.03033 -0.00001 0.00003 -0.00007 -0.00004 2.03029 A2 2.12613 0.00001 0.00003 0.00000 0.00002 2.12615 A3 2.12673 0.00000 -0.00006 0.00007 0.00001 2.12674 A4 2.08904 0.00001 0.00000 0.00003 0.00004 2.08908 A5 2.17750 0.00001 0.00006 0.00001 0.00007 2.17757 A6 2.01653 -0.00002 -0.00007 -0.00004 -0.00010 2.01643 A7 1.91783 -0.00001 0.00001 -0.00008 -0.00007 1.91776 A8 1.91089 -0.00002 -0.00011 0.00004 -0.00007 1.91082 A9 1.93494 0.00002 0.00008 0.00003 0.00011 1.93505 A10 1.88365 0.00000 -0.00006 0.00007 0.00001 1.88366 A11 1.91315 -0.00001 0.00003 -0.00007 -0.00004 1.91311 A12 1.90258 0.00001 0.00004 0.00002 0.00007 1.90264 A13 1.90346 -0.00001 0.00005 -0.00013 -0.00009 1.90337 A14 1.89542 0.00001 0.00005 0.00003 0.00008 1.89549 A15 2.00968 0.00001 0.00002 0.00004 0.00006 2.00974 A16 1.85747 0.00000 -0.00005 0.00007 0.00002 1.85749 A17 1.89300 0.00000 -0.00005 -0.00002 -0.00007 1.89293 A18 1.89894 -0.00001 -0.00002 0.00002 0.00000 1.89894 A19 1.99508 0.00000 -0.00008 0.00009 0.00001 1.99509 A20 2.21331 -0.00001 0.00003 -0.00007 -0.00004 2.21327 A21 2.07479 0.00001 0.00005 -0.00002 0.00003 2.07483 A22 2.14354 0.00000 -0.00001 0.00003 0.00001 2.14356 A23 2.11524 0.00000 -0.00001 0.00002 0.00001 2.11525 A24 2.02441 -0.00001 0.00002 -0.00005 -0.00003 2.02438 D1 3.14073 0.00003 0.00061 0.00007 0.00068 3.14141 D2 0.01591 0.00001 0.00034 -0.00027 0.00006 0.01597 D3 -0.00278 -0.00001 -0.00003 -0.00010 -0.00013 -0.00291 D4 -3.12760 -0.00003 -0.00031 -0.00045 -0.00075 -3.12835 D5 -0.11798 0.00000 -0.00148 0.00014 -0.00133 -0.11931 D6 -2.18391 0.00001 -0.00134 0.00008 -0.00126 -2.18517 D7 1.99953 0.00000 -0.00137 0.00001 -0.00136 1.99817 D8 3.03976 -0.00001 -0.00174 -0.00019 -0.00193 3.03783 D9 0.97384 0.00000 -0.00161 -0.00025 -0.00186 0.97198 D10 -1.12591 -0.00002 -0.00164 -0.00032 -0.00196 -1.12788 D11 0.98040 0.00000 0.00032 0.00003 0.00034 0.98074 D12 -1.03702 0.00000 0.00032 0.00000 0.00033 -1.03670 D13 3.11249 0.00000 0.00030 -0.00007 0.00023 3.11272 D14 3.10066 0.00000 0.00041 -0.00011 0.00030 3.10095 D15 1.08324 0.00000 0.00041 -0.00013 0.00028 1.08352 D16 -1.05043 0.00000 0.00039 -0.00021 0.00018 -1.05025 D17 -1.12429 0.00001 0.00037 -0.00005 0.00032 -1.12397 D18 3.14148 0.00000 0.00038 -0.00007 0.00030 -3.14141 D19 1.00781 0.00000 0.00036 -0.00015 0.00020 1.00801 D20 -3.14041 0.00001 0.00089 -0.00021 0.00068 -3.13973 D21 0.00313 0.00001 0.00088 -0.00009 0.00079 0.00392 D22 -1.00270 0.00000 0.00093 -0.00037 0.00055 -1.00214 D23 2.14084 0.00000 0.00092 -0.00025 0.00067 2.14151 D24 1.01100 0.00000 0.00083 -0.00029 0.00054 1.01154 D25 -2.12865 0.00000 0.00082 -0.00018 0.00065 -2.12800 D26 -0.00083 0.00000 -0.00005 -0.00005 -0.00010 -0.00093 D27 3.14008 0.00001 0.00023 -0.00007 0.00016 3.14024 D28 -3.14040 0.00000 -0.00005 0.00007 0.00002 -3.14038 D29 0.00051 0.00001 0.00022 0.00006 0.00028 0.00079 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002364 0.001800 NO RMS Displacement 0.000673 0.001200 YES Predicted change in Energy=-7.905806D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.989670 1.146274 -0.214058 2 1 0 -4.357646 0.361538 -0.587575 3 1 0 -6.045793 1.013199 -0.351969 4 6 0 -4.495749 2.210406 0.382321 5 1 0 -5.160893 2.976488 0.743564 6 6 0 -3.024323 2.472193 0.596387 7 1 0 -2.448187 1.604434 0.296763 8 1 0 -2.837711 2.649268 1.651367 9 6 0 -2.562016 3.704746 -0.209933 10 1 0 -3.173320 4.560495 0.067805 11 1 0 -2.751835 3.520644 -1.263836 12 6 0 -1.106360 4.078812 -0.034680 13 1 0 -0.798910 4.941191 -0.601562 14 6 0 -0.219186 3.464038 0.718983 15 1 0 -0.456159 2.599647 1.308258 16 1 0 0.796007 3.808100 0.775745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074607 0.000000 3 H 1.073370 1.824832 0.000000 4 C 1.316056 2.092387 2.091680 0.000000 5 H 2.072689 3.042219 2.416143 1.076937 0.000000 6 C 2.505488 2.763038 3.486736 1.509785 2.200206 7 H 2.632487 2.443947 3.703131 2.137062 3.072611 8 H 3.220207 3.543553 4.120906 2.133581 2.515622 9 C 3.526939 3.813651 4.404691 2.514586 2.862460 10 H 3.877561 4.411733 4.583734 2.714895 2.629861 11 H 3.427473 3.607756 4.238979 2.732726 3.182659 12 C 4.869502 4.969374 5.822083 3.892658 4.273174 13 H 5.666924 5.799829 6.559055 4.700195 4.969539 14 C 5.385175 5.334739 6.411154 4.469219 4.965760 15 H 4.998246 4.881077 6.042945 4.162590 4.753463 16 H 6.445082 6.348036 7.476191 5.541668 6.014754 6 7 8 9 10 6 C 0.000000 7 H 1.083842 0.000000 8 H 1.085892 1.754526 0.000000 9 C 1.543719 2.163564 2.157425 0.000000 10 H 2.159307 3.052301 2.504614 1.087722 0.000000 11 H 2.152657 2.489886 3.043860 1.086571 1.741324 12 C 2.580321 2.834237 2.807834 1.513133 2.124817 13 H 3.533200 3.828976 3.805958 2.188770 2.496159 14 C 2.977848 2.933401 2.896526 2.531734 3.217633 15 H 2.668046 2.445761 2.406652 2.821486 3.573040 16 H 4.051140 3.950995 3.913248 3.501222 4.101565 11 12 13 14 15 11 H 0.000000 12 C 2.128371 0.000000 13 H 2.504093 1.076837 0.000000 14 C 3.217000 1.316447 2.064437 0.000000 15 H 3.568478 2.100994 3.041007 1.072648 0.000000 16 H 4.102403 2.085443 2.392620 1.073414 1.819848 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 2.813096 -0.256899 0.396463 2 1 0 2.655994 -0.947794 1.204402 3 1 0 3.812675 0.115131 0.275805 4 6 0 1.834133 0.110323 -0.402775 5 1 0 2.029992 0.805185 -1.201900 6 6 0 0.403767 -0.357956 -0.283531 7 1 0 0.330027 -1.127540 0.476085 8 1 0 0.083746 -0.788496 -1.227663 9 6 0 -0.531232 0.816522 0.076254 10 1 0 -0.419429 1.600661 -0.669242 11 1 0 -0.205138 1.242250 1.021270 12 6 0 -1.998335 0.461483 0.181741 13 1 0 -2.638284 1.290763 0.431417 14 6 0 -2.537191 -0.726387 0.003879 15 1 0 -1.959685 -1.595328 -0.245123 16 1 0 -3.595326 -0.877345 0.102766 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5489381 1.5419284 1.4521423 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 215.3689909126 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: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\anti_4_trial.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000097 0.000012 0.000013 Ang= 0.01 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) = -231.690970566 A.U. after 8 cycles NFock= 8 Conv=0.34D-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 0.000004637 0.000008566 0.000008601 2 1 0.000000539 -0.000001343 -0.000000133 3 1 0.000001234 0.000002832 -0.000005333 4 6 -0.000007664 -0.000009571 0.000009456 5 1 -0.000001676 0.000001266 -0.000003080 6 6 0.000008320 -0.000002536 -0.000011120 7 1 0.000003028 -0.000001106 0.000001019 8 1 -0.000004432 0.000000697 -0.000002933 9 6 -0.000003827 0.000001878 0.000000862 10 1 -0.000001388 0.000002118 -0.000001103 11 1 -0.000001383 -0.000000900 0.000003378 12 6 0.000005719 -0.000002237 0.000001883 13 1 -0.000000320 -0.000001450 0.000001639 14 6 -0.000003323 0.000001431 -0.000004398 15 1 0.000000291 0.000000288 0.000000067 16 1 0.000000246 0.000000068 0.000001197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011120 RMS 0.000004141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011956 RMS 0.000002512 Search for a local minimum. Step number 15 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 9 10 11 12 13 14 15 DE= -6.41D-08 DEPred=-7.91D-08 R= 8.11D-01 Trust test= 8.11D-01 RLast= 4.56D-03 DXMaxT set to 8.18D-01 ITU= 0 0 1 1 0 1 -1 1 1 0 1 0 0 1 0 Eigenvalues --- 0.00196 0.00232 0.00294 0.01422 0.01549 Eigenvalues --- 0.02662 0.02730 0.02932 0.03755 0.04287 Eigenvalues --- 0.04392 0.05068 0.05289 0.08431 0.09467 Eigenvalues --- 0.12286 0.12866 0.15077 0.15515 0.15956 Eigenvalues --- 0.15983 0.15998 0.16047 0.18088 0.20900 Eigenvalues --- 0.21556 0.21919 0.26847 0.31880 0.32984 Eigenvalues --- 0.36932 0.37155 0.37201 0.37223 0.37229 Eigenvalues --- 0.37232 0.37246 0.37266 0.37538 0.37620 Eigenvalues --- 0.54324 0.69033 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.21981531D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.68751 0.20826 0.07673 0.02545 0.00205 Iteration 1 RMS(Cart)= 0.00015787 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03071 0.00000 0.00000 0.00000 0.00000 2.03072 R2 2.02838 0.00000 0.00000 0.00000 0.00000 2.02837 R3 2.48698 -0.00001 -0.00002 0.00000 -0.00002 2.48697 R4 2.03512 0.00000 0.00000 0.00000 0.00000 2.03512 R5 2.85308 0.00000 0.00001 -0.00001 0.00000 2.85308 R6 2.04816 0.00000 0.00000 0.00000 0.00000 2.04817 R7 2.05204 0.00000 0.00001 -0.00001 -0.00001 2.05203 R8 2.91721 0.00000 0.00001 -0.00002 -0.00001 2.91720 R9 2.05550 0.00000 0.00001 0.00000 0.00000 2.05550 R10 2.05332 0.00000 -0.00001 0.00000 0.00000 2.05332 R11 2.85941 0.00000 0.00001 -0.00001 0.00000 2.85941 R12 2.03493 0.00000 0.00000 0.00000 0.00000 2.03492 R13 2.48772 0.00000 -0.00001 0.00000 -0.00001 2.48772 R14 2.02701 0.00000 0.00000 0.00000 0.00000 2.02701 R15 2.02846 0.00000 0.00000 0.00000 0.00000 2.02846 A1 2.03029 0.00000 0.00002 -0.00002 0.00000 2.03029 A2 2.12615 0.00000 0.00000 0.00000 0.00000 2.12615 A3 2.12674 0.00000 -0.00002 0.00002 0.00000 2.12674 A4 2.08908 0.00000 -0.00001 0.00001 0.00000 2.08908 A5 2.17757 0.00000 -0.00001 -0.00001 -0.00001 2.17756 A6 2.01643 0.00000 0.00001 -0.00001 0.00001 2.01644 A7 1.91776 0.00000 0.00003 0.00000 0.00002 1.91778 A8 1.91082 0.00000 0.00000 -0.00003 -0.00003 1.91079 A9 1.93505 0.00000 -0.00001 0.00001 -0.00001 1.93504 A10 1.88366 0.00000 -0.00002 0.00003 0.00001 1.88367 A11 1.91311 0.00000 0.00002 0.00000 0.00002 1.91312 A12 1.90264 0.00000 -0.00001 0.00000 -0.00001 1.90263 A13 1.90337 0.00000 0.00004 -0.00003 0.00001 1.90338 A14 1.89549 0.00000 -0.00001 0.00000 -0.00001 1.89548 A15 2.00974 0.00000 -0.00001 0.00000 -0.00002 2.00973 A16 1.85749 0.00000 -0.00002 0.00002 0.00000 1.85749 A17 1.89293 0.00000 0.00001 0.00000 0.00001 1.89294 A18 1.89894 0.00000 -0.00001 0.00001 0.00001 1.89894 A19 1.99509 0.00000 -0.00002 0.00003 0.00000 1.99509 A20 2.21327 0.00000 0.00002 -0.00003 0.00000 2.21326 A21 2.07483 0.00000 0.00000 0.00000 0.00000 2.07483 A22 2.14356 0.00000 -0.00001 0.00001 0.00000 2.14356 A23 2.11525 0.00000 -0.00001 0.00001 0.00000 2.11525 A24 2.02438 0.00000 0.00001 -0.00002 0.00000 2.02438 D1 3.14141 0.00000 -0.00003 -0.00005 -0.00007 3.14134 D2 0.01597 0.00000 0.00008 0.00005 0.00013 0.01610 D3 -0.00291 0.00000 0.00004 -0.00002 0.00002 -0.00289 D4 -3.12835 0.00001 0.00014 0.00007 0.00022 -3.12813 D5 -0.11931 0.00000 0.00005 -0.00006 -0.00001 -0.11933 D6 -2.18517 0.00000 0.00006 -0.00008 -0.00002 -2.18519 D7 1.99817 0.00000 0.00008 -0.00006 0.00002 1.99819 D8 3.03783 0.00000 0.00015 0.00003 0.00018 3.03801 D9 0.97198 0.00000 0.00016 0.00002 0.00017 0.97215 D10 -1.12788 0.00000 0.00018 0.00003 0.00021 -1.12766 D11 0.98074 0.00000 0.00001 0.00010 0.00011 0.98085 D12 -1.03670 0.00000 0.00001 0.00010 0.00011 -1.03659 D13 3.11272 0.00000 0.00004 0.00008 0.00012 3.11284 D14 3.10095 0.00000 0.00004 0.00011 0.00015 3.10110 D15 1.08352 0.00000 0.00005 0.00010 0.00015 1.08367 D16 -1.05025 0.00000 0.00008 0.00008 0.00016 -1.05009 D17 -1.12397 0.00000 0.00003 0.00013 0.00016 -1.12381 D18 -3.14141 0.00000 0.00003 0.00013 0.00016 -3.14125 D19 1.00801 0.00000 0.00006 0.00011 0.00017 1.00818 D20 -3.13973 0.00000 0.00004 0.00007 0.00011 -3.13962 D21 0.00392 0.00000 0.00000 0.00012 0.00012 0.00404 D22 -1.00214 0.00000 0.00009 0.00003 0.00012 -1.00202 D23 2.14151 0.00000 0.00005 0.00008 0.00013 2.14164 D24 1.01154 0.00000 0.00007 0.00006 0.00013 1.01167 D25 -2.12800 0.00000 0.00003 0.00011 0.00014 -2.12786 D26 -0.00093 0.00000 0.00001 -0.00003 -0.00001 -0.00094 D27 3.14024 0.00000 0.00002 -0.00001 0.00002 3.14026 D28 -3.14038 0.00000 -0.00002 0.00002 0.00000 -3.14038 D29 0.00079 0.00000 -0.00002 0.00005 0.00003 0.00082 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000449 0.001800 YES RMS Displacement 0.000158 0.001200 YES Predicted change in Energy=-3.138107D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0746 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3161 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0769 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5098 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0838 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0859 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5437 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0877 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0866 -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) 116.3273 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8194 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8531 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.6955 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.7657 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.5329 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.8795 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.4819 -DE/DX = 0.0 ! ! A9 A(4,6,9) 110.8702 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.9258 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.6129 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.0134 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.0551 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.6037 -DE/DX = 0.0 ! ! A15 A(6,9,12) 115.1498 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.4264 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.4569 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.8012 -DE/DX = 0.0 ! ! A19 A(9,12,13) 114.3101 -DE/DX = 0.0 ! ! A20 A(9,12,14) 126.8109 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.8789 -DE/DX = 0.0 ! ! A22 A(12,14,15) 122.8168 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.1948 -DE/DX = 0.0 ! ! A24 A(15,14,16) 115.9884 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.9896 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.9152 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.1668 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.2412 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -6.8362 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -125.2009 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 114.4865 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 174.0548 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 55.6902 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -64.6225 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 56.1921 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -59.3984 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 178.3456 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 177.6716 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 62.0811 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -60.175 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -64.3988 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) -179.9893 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) 57.7546 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -179.8931 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 0.2247 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -57.4185 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 122.6993 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 57.957 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -121.9252 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -0.0532 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 179.9225 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -179.9306 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.0452 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.989670 1.146274 -0.214058 2 1 0 -4.357646 0.361538 -0.587575 3 1 0 -6.045793 1.013199 -0.351969 4 6 0 -4.495749 2.210406 0.382321 5 1 0 -5.160893 2.976488 0.743564 6 6 0 -3.024323 2.472193 0.596387 7 1 0 -2.448187 1.604434 0.296763 8 1 0 -2.837711 2.649268 1.651367 9 6 0 -2.562016 3.704746 -0.209933 10 1 0 -3.173320 4.560495 0.067805 11 1 0 -2.751835 3.520644 -1.263836 12 6 0 -1.106360 4.078812 -0.034680 13 1 0 -0.798910 4.941191 -0.601562 14 6 0 -0.219186 3.464038 0.718983 15 1 0 -0.456159 2.599647 1.308258 16 1 0 0.796007 3.808100 0.775745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074607 0.000000 3 H 1.073370 1.824832 0.000000 4 C 1.316056 2.092387 2.091680 0.000000 5 H 2.072689 3.042219 2.416143 1.076937 0.000000 6 C 2.505488 2.763038 3.486736 1.509785 2.200206 7 H 2.632487 2.443947 3.703131 2.137062 3.072611 8 H 3.220207 3.543553 4.120906 2.133581 2.515622 9 C 3.526939 3.813651 4.404691 2.514586 2.862460 10 H 3.877561 4.411733 4.583734 2.714895 2.629861 11 H 3.427473 3.607756 4.238979 2.732726 3.182659 12 C 4.869502 4.969374 5.822083 3.892658 4.273174 13 H 5.666924 5.799829 6.559055 4.700195 4.969539 14 C 5.385175 5.334739 6.411154 4.469219 4.965760 15 H 4.998246 4.881077 6.042945 4.162590 4.753463 16 H 6.445082 6.348036 7.476191 5.541668 6.014754 6 7 8 9 10 6 C 0.000000 7 H 1.083842 0.000000 8 H 1.085892 1.754526 0.000000 9 C 1.543719 2.163564 2.157425 0.000000 10 H 2.159307 3.052301 2.504614 1.087722 0.000000 11 H 2.152657 2.489886 3.043860 1.086571 1.741324 12 C 2.580321 2.834237 2.807834 1.513133 2.124817 13 H 3.533200 3.828976 3.805958 2.188770 2.496159 14 C 2.977848 2.933401 2.896526 2.531734 3.217633 15 H 2.668046 2.445761 2.406652 2.821486 3.573040 16 H 4.051140 3.950995 3.913248 3.501222 4.101565 11 12 13 14 15 11 H 0.000000 12 C 2.128371 0.000000 13 H 2.504093 1.076837 0.000000 14 C 3.217000 1.316447 2.064437 0.000000 15 H 3.568478 2.100994 3.041007 1.072648 0.000000 16 H 4.102403 2.085443 2.392620 1.073414 1.819848 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 2.813096 -0.256899 0.396463 2 1 0 2.655994 -0.947794 1.204402 3 1 0 3.812675 0.115131 0.275805 4 6 0 1.834133 0.110323 -0.402775 5 1 0 2.029992 0.805185 -1.201900 6 6 0 0.403767 -0.357956 -0.283531 7 1 0 0.330027 -1.127540 0.476085 8 1 0 0.083746 -0.788496 -1.227663 9 6 0 -0.531232 0.816522 0.076254 10 1 0 -0.419429 1.600661 -0.669242 11 1 0 -0.205138 1.242250 1.021270 12 6 0 -1.998335 0.461483 0.181741 13 1 0 -2.638284 1.290763 0.431417 14 6 0 -2.537191 -0.726387 0.003879 15 1 0 -1.959685 -1.595328 -0.245123 16 1 0 -3.595326 -0.877345 0.102766 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5489381 1.5419284 1.4521423 ********************************************************************** 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 -11.17283 -11.16971 -11.16687 -11.15759 Alpha occ. eigenvalues -- -11.15600 -1.10019 -1.05218 -0.97380 -0.87779 Alpha occ. eigenvalues -- -0.76264 -0.74046 -0.65815 -0.64113 -0.60018 Alpha occ. eigenvalues -- -0.59727 -0.56297 -0.50648 -0.50329 -0.48489 Alpha occ. eigenvalues -- -0.46504 -0.36352 -0.36028 Alpha virt. eigenvalues -- 0.19058 0.19466 0.27720 0.29555 0.30169 Alpha virt. eigenvalues -- 0.31642 0.33334 0.34889 0.37020 0.37760 Alpha virt. eigenvalues -- 0.38550 0.40316 0.42082 0.51827 0.52920 Alpha virt. eigenvalues -- 0.60225 0.61153 0.87161 0.89735 0.92707 Alpha virt. eigenvalues -- 0.96655 0.97535 0.99315 1.03591 1.07127 Alpha virt. eigenvalues -- 1.07811 1.09913 1.11735 1.12617 1.13441 Alpha virt. eigenvalues -- 1.17590 1.20393 1.29481 1.33209 1.33785 Alpha virt. eigenvalues -- 1.36371 1.39250 1.39777 1.40965 1.43593 Alpha virt. eigenvalues -- 1.44922 1.49759 1.62180 1.63100 1.67515 Alpha virt. eigenvalues -- 1.73417 1.76181 1.99737 2.08582 2.22874 Alpha virt. eigenvalues -- 2.62216 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195998 0.399758 0.395944 0.545341 -0.041041 -0.080881 2 H 0.399758 0.468383 -0.021590 -0.054689 0.002308 -0.001941 3 H 0.395944 -0.021590 0.466394 -0.051232 -0.002104 0.002643 4 C 0.545341 -0.054689 -0.051232 5.262785 0.398013 0.281985 5 H -0.041041 0.002308 -0.002104 0.398013 0.459688 -0.040224 6 C -0.080881 -0.001941 0.002643 0.281985 -0.040224 5.442579 7 H 0.001749 0.002215 0.000056 -0.048443 0.002180 0.391870 8 H 0.001044 0.000060 -0.000061 -0.046791 -0.000628 0.385761 9 C 0.000866 0.000070 -0.000070 -0.087232 -0.000211 0.243073 10 H 0.000221 0.000004 0.000000 -0.000282 0.001522 -0.044985 11 H 0.000936 0.000070 -0.000011 0.000278 0.000202 -0.043915 12 C -0.000027 -0.000002 0.000001 0.003911 -0.000039 -0.065704 13 H 0.000000 0.000000 0.000000 -0.000037 0.000000 0.002252 14 C 0.000000 0.000000 0.000000 -0.000019 0.000000 -0.005000 15 H -0.000001 0.000000 0.000000 0.000034 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 0.001749 0.001044 0.000866 0.000221 0.000936 -0.000027 2 H 0.002215 0.000060 0.000070 0.000004 0.000070 -0.000002 3 H 0.000056 -0.000061 -0.000070 0.000000 -0.000011 0.000001 4 C -0.048443 -0.046791 -0.087232 -0.000282 0.000278 0.003911 5 H 0.002180 -0.000628 -0.000211 0.001522 0.000202 -0.000039 6 C 0.391870 0.385761 0.243073 -0.044985 -0.043915 -0.065704 7 H 0.492997 -0.024287 -0.042664 0.003087 -0.002019 -0.000166 8 H -0.024287 0.505915 -0.049083 -0.001963 0.003377 0.000401 9 C -0.042664 -0.049083 5.454871 0.384060 0.381413 0.270205 10 H 0.003087 -0.001963 0.384060 0.515704 -0.027953 -0.048993 11 H -0.002019 0.003377 0.381413 -0.027953 0.503666 -0.046844 12 C -0.000166 0.000401 0.270205 -0.048993 -0.046844 5.243229 13 H -0.000008 -0.000012 -0.041554 -0.000780 -0.000703 0.403692 14 C 0.000924 0.000794 -0.070856 0.001087 0.000890 0.546096 15 H 0.000386 0.000507 -0.002890 0.000055 0.000057 -0.051095 16 H -0.000016 -0.000017 0.002538 -0.000052 -0.000050 -0.051178 13 14 15 16 1 C 0.000000 0.000000 -0.000001 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000037 -0.000019 0.000034 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.002252 -0.005000 0.000925 0.000052 7 H -0.000008 0.000924 0.000386 -0.000016 8 H -0.000012 0.000794 0.000507 -0.000017 9 C -0.041554 -0.070856 -0.002890 0.002538 10 H -0.000780 0.001087 0.000055 -0.000052 11 H -0.000703 0.000890 0.000057 -0.000050 12 C 0.403692 0.546096 -0.051095 -0.051178 13 H 0.461661 -0.044309 0.002226 -0.002687 14 C -0.044309 5.208910 0.398957 0.397240 15 H 0.002226 0.398957 0.464370 -0.022203 16 H -0.002687 0.397240 -0.022203 0.465274 Mulliken charges: 1 1 C -0.419907 2 H 0.205355 3 H 0.210030 4 C -0.203620 5 H 0.220335 6 C -0.468490 7 H 0.222140 8 H 0.224984 9 C -0.442535 10 H 0.219270 11 H 0.230607 12 C -0.203484 13 H 0.220260 14 C -0.434715 15 H 0.208673 16 H 0.211098 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004522 4 C 0.016715 6 C -0.021366 9 C 0.007341 12 C 0.016775 14 C -0.014945 Electronic spatial extent (au): = 851.0127 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0281 Y= 0.2908 Z= -0.0435 Tot= 0.2954 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4136 YY= -38.1421 ZZ= -40.2039 XY= 0.2802 XZ= -0.0045 YZ= -0.8473 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5063 YY= 0.7777 ZZ= -1.2840 XY= 0.2802 XZ= -0.0045 YZ= -0.8473 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5944 YYY= 0.0920 ZZZ= -0.7310 XYY= -4.5100 XXY= 2.5063 XXZ= 3.7568 XZZ= 4.2717 YZZ= 0.6307 YYZ= 0.0364 XYZ= -5.0305 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -892.0069 YYYY= -142.4296 ZZZZ= -81.5475 XXXY= 13.2847 XXXZ= 0.6366 YYYX= 0.3550 YYYZ= -1.4696 ZZZX= 1.0817 ZZZY= -1.8013 XXYY= -182.6184 XXZZ= -185.1240 YYZZ= -35.7213 XXYZ= -5.6820 YYXZ= 0.7686 ZZXY= -1.9132 N-N= 2.153689909126D+02 E-N=-9.689053663909D+02 KE= 2.312797193179D+02 1|1| IMPERIAL COLLEGE-CHWS-291|FOpt|RHF|3-21G|C6H10|KL1111|17-Mar-2015 |0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||anti_4_t rial||0,1|C,-4.9896704685,1.1462744954,-0.2140581636|H,-4.3576460534,0 .3615383452,-0.5875748209|H,-6.0457931484,1.0131988473,-0.3519693384|C ,-4.495749156,2.210406158,0.3823212|H,-5.160892665,2.9764884848,0.7435 636723|C,-3.02432296,2.4721926446,0.5963874017|H,-2.4481869966,1.60443 37819,0.2967628564|H,-2.8377109924,2.6492677358,1.6513672638|C,-2.5620 158227,3.7047457893,-0.2099331798|H,-3.1733203802,4.5604951658,0.06780 53898|H,-2.7518353213,3.520643809,-1.2638363437|C,-1.1063602308,4.0788 121393,-0.0346804991|H,-0.7989095648,4.941191238,-0.6015619105|C,-0.21 9186349,3.4640375288,0.7189827486|H,-0.4561591085,2.5996468794,1.30825 84397|H,0.7960065776,3.8080999775,0.7757453236||Version=EM64W-G09RevD. 01|State=1-A|HF=-231.6909706|RMSD=3.364e-009|RMSF=4.141e-006|Dipole=-0 .0397147,0.1023175,-0.0381624|Quadrupole=0.5853467,0.531302,-1.1166487 ,-0.2593376,0.3180362,-0.171986|PG=C01 [X(C6H10)]||@ JUST WHEN YOU THINK YOU'VE GOT THE WORLD ON A STRING, YOU FIND OUT IT'S YOUR LEASH. Job cpu time: 0 days 0 hours 0 minutes 55.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 17 15:27:07 2015.