Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1880. 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\ga uche_6.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; -------- gauche 6 -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -5.45294 -0.8827 -0.19065 H -5.66737 -1.61091 0.56343 H -6.04922 -0.84281 -1.07821 C -4.42876 -0.01074 -0.02544 H -3.83249 -0.05063 0.86212 C -1.87061 -0.95346 -0.00825 H -1.33744 -1.88116 -0.00825 H -2.94061 -0.95346 -0.00825 C -1.19533 0.22152 -0.00825 H -0.12533 0.22152 -0.00825 C -3.57984 1.45611 0.07993 H -3.60082 1.44771 -0.98983 H -4.16427 2.27616 0.44169 C -1.94894 1.31737 -0.49524 H -1.41608 2.16825 -0.86533 H -1.84934 1.26939 0.56903 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(4,11) 1.6981 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) 1.3552 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,14) 1.4163 estimate D2E/DX2 ! ! R11 R(11,12) 1.07 estimate D2E/DX2 ! ! R12 R(11,13) 1.07 estimate D2E/DX2 ! ! R13 R(11,14) 1.7349 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) 119.8865 estimate D2E/DX2 ! ! A5 A(1,4,11) 160.2534 estimate D2E/DX2 ! ! A6 A(5,4,11) 72.6706 estimate D2E/DX2 ! ! A7 A(7,6,8) 119.8865 estimate D2E/DX2 ! ! A8 A(7,6,9) 120.2269 estimate D2E/DX2 ! ! A9 A(8,6,9) 119.8865 estimate D2E/DX2 ! ! A10 A(6,9,10) 119.8865 estimate D2E/DX2 ! ! A11 A(6,9,14) 113.9351 estimate D2E/DX2 ! ! A12 A(10,9,14) 122.1466 estimate D2E/DX2 ! ! A13 A(4,11,12) 85.4903 estimate D2E/DX2 ! ! A14 A(4,11,13) 114.2029 estimate D2E/DX2 ! ! A15 A(4,11,14) 112.3526 estimate D2E/DX2 ! ! A16 A(12,11,13) 109.4712 estimate D2E/DX2 ! ! A17 A(12,11,14) 71.7206 estimate D2E/DX2 ! ! A18 A(13,11,14) 133.3792 estimate D2E/DX2 ! ! A19 A(9,14,11) 116.62 estimate D2E/DX2 ! ! A20 A(9,14,15) 117.9843 estimate D2E/DX2 ! ! A21 A(9,14,16) 64.7716 estimate D2E/DX2 ! ! A22 A(11,14,15) 121.2797 estimate D2E/DX2 ! ! A23 A(11,14,16) 76.1923 estimate D2E/DX2 ! ! A24 A(15,14,16) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,4,11) -125.7439 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 180.0 estimate D2E/DX2 ! ! D4 D(3,1,4,11) 54.2561 estimate D2E/DX2 ! ! D5 D(1,4,11,12) -78.3965 estimate D2E/DX2 ! ! D6 D(1,4,11,13) 30.9415 estimate D2E/DX2 ! ! D7 D(1,4,11,14) -146.5194 estimate D2E/DX2 ! ! D8 D(5,4,11,12) 149.0936 estimate D2E/DX2 ! ! D9 D(5,4,11,13) -101.5684 estimate D2E/DX2 ! ! D10 D(5,4,11,14) 80.9708 estimate D2E/DX2 ! ! D11 D(7,6,9,10) 0.0 estimate D2E/DX2 ! ! D12 D(7,6,9,14) 157.9018 estimate D2E/DX2 ! ! D13 D(8,6,9,10) 180.0 estimate D2E/DX2 ! ! D14 D(8,6,9,14) -22.0982 estimate D2E/DX2 ! ! D15 D(6,9,14,11) 44.6949 estimate D2E/DX2 ! ! D16 D(6,9,14,15) -157.7878 estimate D2E/DX2 ! ! D17 D(6,9,14,16) 102.6041 estimate D2E/DX2 ! ! D18 D(10,9,14,11) -157.9629 estimate D2E/DX2 ! ! D19 D(10,9,14,15) -0.4455 estimate D2E/DX2 ! ! D20 D(10,9,14,16) -100.0536 estimate D2E/DX2 ! ! D21 D(4,11,14,9) -48.1692 estimate D2E/DX2 ! ! D22 D(4,11,14,15) 155.1046 estimate D2E/DX2 ! ! D23 D(4,11,14,16) -100.2804 estimate D2E/DX2 ! ! D24 D(12,11,14,9) -125.145 estimate D2E/DX2 ! ! D25 D(12,11,14,15) 78.1287 estimate D2E/DX2 ! ! D26 D(12,11,14,16) -177.2562 estimate D2E/DX2 ! ! D27 D(13,11,14,9) 135.0178 estimate D2E/DX2 ! ! D28 D(13,11,14,15) -21.7084 estimate D2E/DX2 ! ! D29 D(13,11,14,16) 82.9066 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 -5.452944 -0.882703 -0.190652 2 1 0 -5.667366 -1.610914 0.563425 3 1 0 -6.049217 -0.842814 -1.078215 4 6 0 -4.428759 -0.010741 -0.025444 5 1 0 -3.832486 -0.050630 0.862119 6 6 0 -1.870606 -0.953457 -0.008245 7 1 0 -1.337442 -1.881162 -0.008245 8 1 0 -2.940606 -0.953457 -0.008245 9 6 0 -1.195331 0.221520 -0.008245 10 1 0 -0.125331 0.221520 -0.008245 11 6 0 -3.579844 1.456113 0.079928 12 1 0 -3.600822 1.447707 -0.989833 13 1 0 -4.164266 2.276160 0.441692 14 6 0 -1.948940 1.317370 -0.495240 15 1 0 -1.416084 2.168249 -0.865332 16 1 0 -1.849342 1.269388 0.569033 --------------------------------------------------------------------- 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 2.103938 2.427032 3.050630 1.070000 0.000000 6 C 3.587677 3.895439 4.314843 2.726382 2.328434 7 H 4.238815 4.375852 4.942047 3.613172 3.214596 8 H 2.519945 2.862565 3.289459 1.761706 1.538857 9 C 4.402255 4.866592 5.083094 3.241804 2.790374 10 H 5.443899 5.865046 6.113106 4.309725 3.817669 11 C 3.008617 3.741413 3.567094 1.698064 1.716370 12 H 3.082184 4.004794 3.353943 1.934579 2.393410 13 H 3.469721 4.169349 3.948563 2.349061 2.387633 14 C 4.148631 4.849980 4.671030 2.852032 2.694735 15 H 5.104875 5.864880 5.529714 3.811774 3.707629 16 H 4.265509 4.782622 4.981342 2.940327 2.400252 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.852234 0.000000 9 C 1.355200 2.107479 2.103938 0.000000 10 H 2.103938 2.427032 3.050630 1.070000 0.000000 11 C 2.955553 4.021634 2.494479 2.686614 3.669557 12 H 3.118133 4.143401 2.676750 2.872879 3.813933 13 H 3.986696 5.047445 3.482846 3.638483 4.553788 14 C 2.323780 3.292673 2.525315 1.416325 2.182567 15 H 3.268981 4.139869 3.578242 2.138477 2.488050 16 H 2.296681 3.243649 2.542665 1.363454 2.098449 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.747303 0.000000 14 C 1.734911 1.729255 2.589361 0.000000 15 H 2.466275 2.303858 3.045072 1.070000 0.000000 16 H 1.807962 2.351498 2.527584 1.070000 1.747302 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 -2.567282 0.412266 0.148308 2 1 0 -2.972408 1.105135 -0.559298 3 1 0 -3.122994 0.162192 1.027823 4 6 0 -1.352756 -0.149640 -0.065600 5 1 0 -0.797045 0.100434 -0.945115 6 6 0 0.870151 1.427828 -0.006984 7 1 0 1.142544 2.460701 0.055266 8 1 0 -0.162664 1.148278 -0.013629 9 6 0 1.828768 0.472497 -0.077439 10 1 0 2.861584 0.752048 -0.070794 11 6 0 -0.151437 -1.334111 -0.258678 12 1 0 -0.162523 -1.398832 0.809305 13 1 0 -0.505259 -2.253907 -0.675432 14 6 0 1.392667 -0.810583 0.334261 15 1 0 2.133117 -1.514242 0.652848 16 1 0 1.464976 -0.671354 -0.724175 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9675989 2.3317332 1.7569484 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 220.5582012055 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= 7.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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=4723358. 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) = -231.254192413 A.U. after 14 cycles NFock= 14 Conv=0.84D-08 -V/T= 1.9999 ********************************************************************** 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 -- -11.20576 -11.19922 -11.19411 -11.17892 -11.16944 Alpha occ. eigenvalues -- -11.12716 -1.15921 -1.03700 -0.97259 -0.91313 Alpha occ. eigenvalues -- -0.76698 -0.74398 -0.68315 -0.63715 -0.61108 Alpha occ. eigenvalues -- -0.58374 -0.57730 -0.54478 -0.51701 -0.43368 Alpha occ. eigenvalues -- -0.34977 -0.34395 -0.26880 Alpha virt. eigenvalues -- 0.15732 0.16566 0.19739 0.24687 0.27670 Alpha virt. eigenvalues -- 0.29918 0.33614 0.34631 0.36714 0.38173 Alpha virt. eigenvalues -- 0.39128 0.40419 0.44407 0.47190 0.53092 Alpha virt. eigenvalues -- 0.57808 0.59464 0.87761 0.91652 0.93720 Alpha virt. eigenvalues -- 0.97987 0.99119 1.00823 1.03051 1.05032 Alpha virt. eigenvalues -- 1.08374 1.09418 1.10207 1.12593 1.14696 Alpha virt. eigenvalues -- 1.19987 1.22904 1.29906 1.30212 1.31667 Alpha virt. eigenvalues -- 1.34510 1.37910 1.39615 1.43029 1.45340 Alpha virt. eigenvalues -- 1.48083 1.50439 1.53186 1.62125 1.68513 Alpha virt. eigenvalues -- 1.87393 1.91535 1.99354 2.12585 2.20540 Alpha virt. eigenvalues -- 2.50987 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.171973 0.413455 0.384368 0.528881 -0.068401 -0.004299 2 H 0.413455 0.461000 -0.025364 -0.065117 -0.008334 0.000072 3 H 0.384368 -0.025364 0.496555 -0.060725 0.004165 -0.000086 4 C 0.528881 -0.065117 -0.060725 5.614907 0.379933 -0.048824 5 H -0.068401 -0.008334 0.004165 0.379933 0.634690 -0.021077 6 C -0.004299 0.000072 -0.000086 -0.048824 -0.021077 5.439487 7 H 0.000120 -0.000006 0.000000 0.000241 0.000468 0.394273 8 H -0.003506 0.000928 0.000039 -0.031383 -0.025040 0.412928 9 C 0.000111 -0.000003 0.000006 0.003993 0.012467 0.443484 10 H 0.000000 0.000000 0.000000 -0.000123 -0.000108 -0.028997 11 C 0.002243 0.001821 -0.001199 0.189306 -0.180210 0.003723 12 H -0.005028 -0.000116 0.000950 -0.071236 0.015505 -0.000948 13 H -0.000351 -0.000029 -0.000024 -0.031981 0.001369 0.000099 14 C 0.000125 -0.000023 -0.000049 -0.069923 -0.003990 -0.182153 15 H 0.000007 0.000000 0.000000 0.001051 -0.000280 0.003419 16 H -0.000002 0.000002 0.000002 0.008394 -0.003245 0.006513 7 8 9 10 11 12 1 C 0.000120 -0.003506 0.000111 0.000000 0.002243 -0.005028 2 H -0.000006 0.000928 -0.000003 0.000000 0.001821 -0.000116 3 H 0.000000 0.000039 0.000006 0.000000 -0.001199 0.000950 4 C 0.000241 -0.031383 0.003993 -0.000123 0.189306 -0.071236 5 H 0.000468 -0.025040 0.012467 -0.000108 -0.180210 0.015505 6 C 0.394273 0.412928 0.443484 -0.028997 0.003723 -0.000948 7 H 0.470985 -0.017036 -0.049257 -0.000967 0.000400 -0.000036 8 H -0.017036 0.453472 -0.070528 0.001264 -0.007442 0.000232 9 C -0.049257 -0.070528 5.772611 0.400090 -0.078588 0.011438 10 H -0.000967 0.001264 0.400090 0.401359 0.002458 -0.000253 11 C 0.000400 -0.007442 -0.078588 0.002458 5.816278 0.297526 12 H -0.000036 0.000232 0.011438 -0.000253 0.297526 0.515311 13 H 0.000002 0.000030 0.001286 0.000002 0.392838 -0.023447 14 C 0.004517 -0.001017 0.158006 -0.028550 0.296376 -0.094686 15 H -0.000048 0.000005 -0.051012 -0.000546 -0.016903 -0.006701 16 H -0.000871 0.003101 -0.138864 -0.007443 -0.075202 0.006452 13 14 15 16 1 C -0.000351 0.000125 0.000007 -0.000002 2 H -0.000029 -0.000023 0.000000 0.000002 3 H -0.000024 -0.000049 0.000000 0.000002 4 C -0.031981 -0.069923 0.001051 0.008394 5 H 0.001369 -0.003990 -0.000280 -0.003245 6 C 0.000099 -0.182153 0.003419 0.006513 7 H 0.000002 0.004517 -0.000048 -0.000871 8 H 0.000030 -0.001017 0.000005 0.003101 9 C 0.001286 0.158006 -0.051012 -0.138864 10 H 0.000002 -0.028550 -0.000546 -0.007443 11 C 0.392838 0.296376 -0.016903 -0.075202 12 H -0.023447 -0.094686 -0.006701 0.006452 13 H 0.401153 -0.010023 0.000474 -0.006922 14 C -0.010023 5.743846 0.405736 0.243867 15 H 0.000474 0.405736 0.421483 -0.014077 16 H -0.006922 0.243867 -0.014077 0.588963 Mulliken charges: 1 1 C -0.419696 2 H 0.221714 3 H 0.201362 4 C -0.347394 5 H 0.262088 6 C -0.417614 7 H 0.197216 8 H 0.283951 9 C -0.415241 10 H 0.261814 11 C -0.643422 12 H 0.355038 13 H 0.275522 14 C -0.462060 15 H 0.257390 16 H 0.389333 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.003380 4 C -0.085306 6 C 0.063553 9 C -0.153427 11 C -0.012863 14 C 0.184663 Electronic spatial extent (au): = 716.8317 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4108 Y= -1.3342 Z= -0.5808 Tot= 2.0268 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.7433 YY= -38.3534 ZZ= -42.0388 XY= -1.9748 XZ= -0.6878 YZ= -0.3015 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9685 YY= 0.3584 ZZ= -3.3270 XY= -1.9748 XZ= -0.6878 YZ= -0.3015 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 13.5000 YYY= -4.1752 ZZZ= 0.1769 XYY= 1.4308 XXY= 3.8772 XXZ= 1.4907 XZZ= -2.6958 YZZ= -2.6194 YYZ= -1.1384 XYZ= 0.4402 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -602.3825 YYYY= -258.8987 ZZZZ= -69.3098 XXXY= -16.4167 XXXZ= -4.4560 YYYX= 3.4424 YYYZ= 5.0433 ZZZX= -2.8497 ZZZY= -0.8383 XXYY= -149.3114 XXZZ= -122.0056 YYZZ= -60.3111 XXYZ= -7.4689 YYXZ= 7.3475 ZZXY= -3.1917 N-N= 2.205582012055D+02 E-N=-9.784770049489D+02 KE= 2.312880370434D+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 0.032885960 0.055898864 -0.025710230 2 1 0.005116284 -0.006468878 -0.003404650 3 1 -0.009671385 -0.003202592 0.001005693 4 6 -0.001571223 0.014755804 0.112057159 5 1 -0.041518701 -0.063172744 0.030803986 6 6 0.046823907 -0.003121168 0.020410793 7 1 -0.000866064 -0.004677118 0.017480669 8 1 0.028994326 -0.019109434 -0.019571223 9 6 -0.005831545 -0.153655427 -0.078440633 10 1 0.001578347 0.010439713 0.001769250 11 6 -0.019843665 -0.035570678 -0.183718852 12 1 -0.038570002 0.053023586 -0.031411994 13 1 0.015886111 0.001650453 0.017609968 14 6 -0.020807032 0.077068743 0.090182128 15 1 -0.016678881 0.006132740 -0.007760058 16 1 0.024073563 0.070008135 0.058697993 ------------------------------------------------------------------- Cartesian Forces: Max 0.183718852 RMS 0.050828498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.165730890 RMS 0.049978538 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 0.01515 0.01524 0.01873 Eigenvalues --- 0.02340 0.02464 0.02681 0.02681 0.02681 Eigenvalues --- 0.02681 0.05306 0.05713 0.10065 0.11428 Eigenvalues --- 0.15071 0.15111 0.15509 0.15979 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16430 0.18099 Eigenvalues --- 0.21114 0.21561 0.22149 0.22324 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.43019 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-3.15192969D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.406 Iteration 1 RMS(Cart)= 0.23699256 RMS(Int)= 0.01138924 Iteration 2 RMS(Cart)= 0.03247787 RMS(Int)= 0.00060337 Iteration 3 RMS(Cart)= 0.00045357 RMS(Int)= 0.00058026 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00058026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00098 0.00000 0.00058 0.00058 2.02258 R2 2.02201 0.00444 0.00000 0.00262 0.00262 2.02462 R3 2.56096 -0.04773 0.00000 -0.02265 -0.02265 2.53831 R4 2.02201 0.00477 0.00000 0.00281 0.00281 2.02482 R5 3.20888 0.00215 0.00000 0.00176 0.00176 3.21063 R6 2.02201 0.00362 0.00000 0.00214 0.00214 2.02414 R7 2.02201 -0.02899 0.00000 -0.01710 -0.01710 2.00491 R8 2.56096 -0.01402 0.00000 -0.00665 -0.00665 2.55430 R9 2.02201 0.00158 0.00000 0.00093 0.00093 2.02294 R10 2.67647 0.14918 0.00000 0.08116 0.08116 2.75763 R11 2.02201 0.03174 0.00000 0.01872 0.01872 2.04073 R12 2.02201 -0.00146 0.00000 -0.00086 -0.00086 2.02115 R13 3.27851 0.02776 0.00000 0.02348 0.02348 3.30199 R14 2.02201 -0.00075 0.00000 -0.00044 -0.00044 2.02157 R15 2.02201 0.05749 0.00000 0.03391 0.03391 2.05591 A1 2.09241 -0.00564 0.00000 -0.00481 -0.00482 2.08760 A2 2.09836 -0.00513 0.00000 -0.00438 -0.00438 2.09398 A3 2.09241 0.01077 0.00000 0.00919 0.00919 2.10160 A4 2.09241 -0.05783 0.00000 -0.05161 -0.05108 2.04133 A5 2.79695 -0.07331 0.00000 -0.05427 -0.05457 2.74238 A6 1.26834 0.10580 0.00000 0.08764 0.08761 1.35595 A7 2.09241 -0.01496 0.00000 -0.01276 -0.01276 2.07965 A8 2.09836 -0.00873 0.00000 -0.00745 -0.00745 2.09091 A9 2.09241 0.02368 0.00000 0.02021 0.02021 2.11262 A10 2.09241 -0.07786 0.00000 -0.05815 -0.05808 2.03433 A11 1.98854 0.16573 0.00000 0.12549 0.12555 2.11409 A12 2.13186 -0.07836 0.00000 -0.05896 -0.05892 2.07295 A13 1.49209 0.04173 0.00000 0.03562 0.03382 1.52591 A14 1.99322 -0.05049 0.00000 -0.03699 -0.03727 1.95595 A15 1.96092 0.12134 0.00000 0.09178 0.09214 2.05306 A16 1.91063 -0.02912 0.00000 -0.02591 -0.02480 1.88583 A17 1.25176 0.03997 0.00000 0.03862 0.03767 1.28943 A18 2.32791 -0.06988 0.00000 -0.05359 -0.05399 2.27391 A19 2.03540 0.15703 0.00000 0.12050 0.12120 2.15661 A20 2.05922 -0.05057 0.00000 -0.03564 -0.03600 2.02322 A21 1.13048 0.07851 0.00000 0.06822 0.06739 1.19787 A22 2.11673 -0.09421 0.00000 -0.07279 -0.07327 2.04346 A23 1.32981 0.04438 0.00000 0.03355 0.03202 1.36182 A24 1.91063 -0.03433 0.00000 -0.02795 -0.02676 1.88387 D1 0.00000 -0.00600 0.00000 -0.00611 -0.00537 -0.00537 D2 -2.19464 -0.00949 0.00000 -0.01225 -0.01299 -2.20764 D3 3.14159 -0.00210 0.00000 -0.00149 -0.00075 3.14084 D4 0.94695 -0.00559 0.00000 -0.00763 -0.00837 0.93858 D5 -1.36828 0.02563 0.00000 0.02799 0.02786 -1.34042 D6 0.54003 0.00862 0.00000 0.01276 0.01235 0.55238 D7 -2.55725 -0.00820 0.00000 -0.00883 -0.00998 -2.56723 D8 2.60217 0.02313 0.00000 0.02570 0.02669 2.62886 D9 -1.77270 0.00612 0.00000 0.01046 0.01119 -1.76151 D10 1.41321 -0.01070 0.00000 -0.01113 -0.01115 1.40206 D11 0.00000 0.01040 0.00000 0.01283 0.01281 0.01281 D12 2.75591 0.02014 0.00000 0.02338 0.02341 2.77931 D13 3.14159 0.01229 0.00000 0.01507 0.01504 -3.12655 D14 -0.38569 0.02203 0.00000 0.02561 0.02564 -0.36005 D15 0.78007 0.00502 0.00000 0.00369 0.00271 0.78278 D16 -2.75392 0.01546 0.00000 0.01854 0.01863 -2.73529 D17 1.79078 0.00088 0.00000 0.00685 0.00782 1.79860 D18 -2.75697 0.01691 0.00000 0.01604 0.01501 -2.74196 D19 -0.00778 0.02736 0.00000 0.03089 0.03093 0.02315 D20 -1.74627 0.01278 0.00000 0.01921 0.02012 -1.72615 D21 -0.84071 0.02747 0.00000 0.03178 0.03180 -0.80891 D22 2.70709 0.00355 0.00000 0.00546 0.00609 2.71318 D23 -1.75022 -0.00272 0.00000 -0.00149 -0.00130 -1.75152 D24 -2.18419 0.01160 0.00000 0.01086 0.00996 -2.17424 D25 1.36360 -0.01232 0.00000 -0.01546 -0.01575 1.34785 D26 -3.09370 -0.01859 0.00000 -0.02240 -0.02314 -3.11684 D27 2.35650 0.00394 0.00000 0.00277 0.00288 2.35938 D28 -0.37888 -0.01998 0.00000 -0.02355 -0.02283 -0.40171 D29 1.44699 -0.02625 0.00000 -0.03049 -0.03022 1.41677 Item Value Threshold Converged? Maximum Force 0.165731 0.000450 NO RMS Force 0.049979 0.000300 NO Maximum Displacement 1.066543 0.001800 NO RMS Displacement 0.263735 0.001200 NO Predicted change in Energy=-1.174527D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.713927 -0.724259 -0.178683 2 1 0 -6.023423 -1.400932 0.590654 3 1 0 -6.295502 -0.639395 -1.074469 4 6 0 -4.599289 0.008221 -0.019685 5 1 0 -4.060638 -0.119787 0.897679 6 6 0 -1.496464 -1.082240 -0.010225 7 1 0 -0.773052 -1.872160 -0.014874 8 1 0 -2.528746 -1.326814 0.003684 9 6 0 -1.085287 0.205302 -0.024650 10 1 0 -0.027876 0.369776 -0.052658 11 6 0 -3.643264 1.411533 0.037848 12 1 0 -3.653575 1.404161 -1.041986 13 1 0 -4.199208 2.263205 0.368766 14 6 0 -1.974528 1.276340 -0.462377 15 1 0 -1.496722 2.167884 -0.810592 16 1 0 -1.887884 1.251316 0.621821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070305 0.000000 3 H 1.071385 1.851108 0.000000 4 C 1.343214 2.094369 2.099789 0.000000 5 H 2.063324 2.363921 3.025555 1.071489 0.000000 6 C 4.235979 4.577770 4.935534 3.288877 2.885411 7 H 5.075112 5.306140 5.756728 4.263326 3.835595 8 H 3.246800 3.544403 3.977866 2.463739 2.145422 9 C 4.723571 5.229127 5.381633 3.519528 3.131947 10 H 5.791716 6.284572 6.430060 4.585807 4.172048 11 C 2.982639 3.725682 3.532410 1.698993 1.805118 12 H 3.085533 4.018736 3.340203 1.971832 2.500084 13 H 3.393967 4.099133 3.860371 2.322911 2.444913 14 C 4.250410 4.966912 4.766080 2.948470 2.854957 15 H 5.152535 5.932197 5.565855 3.862072 3.837355 16 H 4.379761 4.913051 5.087169 3.050989 2.583966 6 7 8 9 10 6 C 0.000000 7 H 1.071131 0.000000 8 H 1.060950 1.838534 0.000000 9 C 1.351680 2.100818 2.105173 0.000000 10 H 2.065648 2.362836 3.022572 1.070493 0.000000 11 C 3.290891 4.361598 2.956664 2.828807 3.763573 12 H 3.449616 4.481814 3.133192 3.011369 3.898002 13 H 4.317460 5.383955 3.976426 3.753165 4.600292 14 C 2.448650 3.399538 2.701996 1.459273 2.186134 15 H 3.347222 4.180768 3.733769 2.153767 2.442368 16 H 2.449117 3.377030 2.727554 1.468412 2.166025 11 12 13 14 15 11 C 0.000000 12 H 1.079908 0.000000 13 H 1.069545 1.739510 0.000000 14 C 1.747336 1.780867 2.571751 0.000000 15 H 2.428901 2.299746 2.950153 1.069767 0.000000 16 H 1.856894 2.430902 2.535779 1.087943 1.744968 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 -2.716259 0.583372 0.139939 2 1 0 -3.108473 1.273595 -0.577914 3 1 0 -3.278785 0.363073 1.024754 4 6 0 -1.522913 0.003343 -0.069149 5 1 0 -1.008274 0.262830 -0.972421 6 6 0 1.427231 1.454695 0.014175 7 1 0 2.051052 2.322902 0.080394 8 1 0 0.373057 1.574415 0.014749 9 6 0 1.989429 0.228095 -0.065966 10 1 0 3.059052 0.189629 -0.046414 11 6 0 -0.406323 -1.267354 -0.227678 12 1 0 -0.411743 -1.341732 0.849652 13 1 0 -0.858219 -2.152364 -0.623246 14 6 0 1.236907 -0.971212 0.287375 15 1 0 1.819684 -1.822663 0.569875 16 1 0 1.314216 -0.855308 -0.791610 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7789822 1.9706975 1.5262549 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 212.3668506483 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= 7.65D-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\gauche_6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997758 -0.005439 -0.000600 0.066705 Ang= -7.68 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=4722755. 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) = -231.336786706 A.U. after 14 cycles NFock= 14 Conv=0.86D-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 0.030679703 0.040533510 -0.032215603 2 1 0.004848766 -0.008059393 -0.004499278 3 1 -0.010682772 -0.000262815 0.002531820 4 6 0.034347584 0.015730880 0.114134406 5 1 -0.026735816 -0.056975719 0.020095043 6 6 0.026359339 0.024278162 0.015214043 7 1 -0.000989004 -0.002989858 0.015268586 8 1 -0.004166041 -0.005413351 -0.010281911 9 6 -0.001112505 -0.121743764 -0.082019341 10 1 0.000728146 0.013057695 0.002731812 11 6 -0.020407439 -0.049639204 -0.188152927 12 1 -0.034612557 0.047848999 -0.022159192 13 1 0.016772034 0.003924425 0.019681577 14 6 -0.019282829 0.033211196 0.118958886 15 1 -0.013559579 0.004004197 -0.009311962 16 1 0.017812967 0.062495037 0.040024043 ------------------------------------------------------------------- Cartesian Forces: Max 0.188152927 RMS 0.048086697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.090562999 RMS 0.025466244 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= -8.26D-02 DEPred=-1.17D-01 R= 7.03D-01 TightC=F SS= 1.41D+00 RLast= 3.15D-01 DXNew= 5.0454D-01 9.4382D-01 Trust test= 7.03D-01 RLast= 3.15D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.599 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.37064979 RMS(Int)= 0.03388379 Iteration 2 RMS(Cart)= 0.17277173 RMS(Int)= 0.00690026 Iteration 3 RMS(Cart)= 0.01088146 RMS(Int)= 0.00346644 Iteration 4 RMS(Cart)= 0.00005208 RMS(Int)= 0.00346640 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00346640 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02258 0.00046 0.00115 0.00000 0.00115 2.02374 R2 2.02462 0.00366 0.00523 0.00000 0.00523 2.02986 R3 2.53831 -0.03414 -0.04530 0.00000 -0.04530 2.49301 R4 2.02482 0.01057 0.00563 0.00000 0.00563 2.03045 R5 3.21063 -0.01419 0.00351 0.00000 0.00351 3.21414 R6 2.02414 0.00147 0.00427 0.00000 0.00427 2.02842 R7 2.00491 0.00517 -0.03420 0.00000 -0.03420 1.97070 R8 2.55430 -0.02136 -0.01330 0.00000 -0.01330 2.54100 R9 2.02294 0.00265 0.00186 0.00000 0.00186 2.02480 R10 2.75763 0.06308 0.16232 0.00000 0.16232 2.91995 R11 2.04073 0.02216 0.03745 0.00000 0.03745 2.07818 R12 2.02115 0.00050 -0.00172 0.00000 -0.00172 2.01943 R13 3.30199 -0.02094 0.04696 0.00000 0.04696 3.34895 R14 2.02157 0.00031 -0.00088 0.00000 -0.00088 2.02069 R15 2.05591 0.03987 0.06781 0.00000 0.06781 2.12373 A1 2.08760 -0.00589 -0.00963 0.00000 -0.00965 2.07795 A2 2.09398 -0.00432 -0.00876 0.00000 -0.00878 2.08520 A3 2.10160 0.01020 0.01838 0.00000 0.01836 2.11996 A4 2.04133 -0.04379 -0.10217 0.00000 -0.09894 1.94239 A5 2.74238 -0.06634 -0.10913 0.00000 -0.10987 2.63251 A6 1.35595 0.09056 0.17522 0.00000 0.17457 1.53052 A7 2.07965 -0.00485 -0.02553 0.00000 -0.02553 2.05412 A8 2.09091 0.00117 -0.01489 0.00000 -0.01490 2.07601 A9 2.11262 0.00369 0.04042 0.00000 0.04041 2.15304 A10 2.03433 -0.01257 -0.11617 0.00000 -0.11600 1.91834 A11 2.11409 0.04900 0.25110 0.00000 0.25121 2.36530 A12 2.07295 -0.02983 -0.11783 0.00000 -0.11776 1.95518 A13 1.52591 0.01674 0.06765 0.00000 0.05627 1.58218 A14 1.95595 0.00275 -0.07453 0.00000 -0.07596 1.87999 A15 2.05306 0.02065 0.18428 0.00000 0.18578 2.23885 A16 1.88583 -0.02212 -0.04960 0.00000 -0.04303 1.84281 A17 1.28943 0.03453 0.07534 0.00000 0.06841 1.35784 A18 2.27391 -0.02273 -0.10799 0.00000 -0.10988 2.16404 A19 2.15661 0.03580 0.24241 0.00000 0.24567 2.40227 A20 2.02322 0.00148 -0.07200 0.00000 -0.07441 1.94880 A21 1.19787 0.03934 0.13478 0.00000 0.12878 1.32665 A22 2.04346 -0.02657 -0.14654 0.00000 -0.14930 1.89416 A23 1.36182 0.01619 0.06403 0.00000 0.05435 1.41618 A24 1.88387 -0.02009 -0.05353 0.00000 -0.04664 1.83723 D1 -0.00537 -0.00173 -0.01074 0.00000 -0.00637 -0.01174 D2 -2.20764 -0.01644 -0.02599 0.00000 -0.03036 -2.23800 D3 3.14084 0.00155 -0.00150 0.00000 0.00288 -3.13946 D4 0.93858 -0.01316 -0.01674 0.00000 -0.02112 0.91746 D5 -1.34042 0.02628 0.05571 0.00000 0.05451 -1.28592 D6 0.55238 0.00948 0.02471 0.00000 0.02223 0.57461 D7 -2.56723 -0.01826 -0.01997 0.00000 -0.02619 -2.59342 D8 2.62886 0.01731 0.05338 0.00000 0.05878 2.68764 D9 -1.76151 0.00051 0.02238 0.00000 0.02650 -1.73502 D10 1.40206 -0.02723 -0.02230 0.00000 -0.02191 1.38014 D11 0.01281 0.00732 0.02561 0.00000 0.02544 0.03824 D12 2.77931 0.01945 0.04681 0.00000 0.04698 2.82630 D13 -3.12655 0.00284 0.03008 0.00000 0.02991 -3.09664 D14 -0.36005 0.01497 0.05128 0.00000 0.05145 -0.30859 D15 0.78278 -0.02754 0.00542 0.00000 0.00015 0.78293 D16 -2.73529 -0.00148 0.03725 0.00000 0.03714 -2.69815 D17 1.79860 0.00552 0.01564 0.00000 0.02139 1.81999 D18 -2.74196 -0.01105 0.03003 0.00000 0.02451 -2.71745 D19 0.02315 0.01501 0.06185 0.00000 0.06149 0.08464 D20 -1.72615 0.02200 0.04024 0.00000 0.04575 -1.68039 D21 -0.80891 0.04554 0.06360 0.00000 0.06353 -0.74539 D22 2.71318 0.01345 0.01218 0.00000 0.01554 2.72872 D23 -1.75152 0.00086 -0.00260 0.00000 -0.00130 -1.75282 D24 -2.17424 0.01326 0.01991 0.00000 0.01449 -2.15975 D25 1.34785 -0.01883 -0.03150 0.00000 -0.03349 1.31436 D26 -3.11684 -0.03141 -0.04628 0.00000 -0.05034 3.11600 D27 2.35938 0.01129 0.00575 0.00000 0.00645 2.36583 D28 -0.40171 -0.02080 -0.04566 0.00000 -0.04153 -0.44325 D29 1.41677 -0.03339 -0.06044 0.00000 -0.05838 1.35840 Item Value Threshold Converged? Maximum Force 0.090563 0.000450 NO RMS Force 0.025466 0.000300 NO Maximum Displacement 1.943452 0.001800 NO RMS Displacement 0.526368 0.001200 NO Predicted change in Energy=-4.149566D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.202333 -0.366720 -0.161167 2 1 0 -6.692891 -0.905103 0.623917 3 1 0 -6.735850 -0.172528 -1.073009 4 6 0 -4.954952 0.029484 0.004557 5 1 0 -4.581680 -0.251381 0.972163 6 6 0 -0.735829 -1.219414 -0.022932 7 1 0 0.255379 -1.631104 -0.036745 8 1 0 -1.537011 -1.886007 0.013118 9 6 0 -0.886344 0.116260 -0.059986 10 1 0 0.071774 0.589424 -0.138674 11 6 0 -3.766806 1.246184 -0.024580 12 1 0 -3.765118 1.235693 -1.124253 13 1 0 -4.235805 2.165390 0.253052 14 6 0 -2.041109 1.086746 -0.394980 15 1 0 -1.675718 2.035374 -0.726645 16 1 0 -1.975092 1.119852 0.726418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070916 0.000000 3 H 1.074154 1.848802 0.000000 4 C 1.319243 2.068210 2.091304 0.000000 5 H 1.980973 2.237373 2.971429 1.074467 0.000000 6 C 5.534335 6.000316 6.180524 4.400170 4.088749 7 H 6.581504 7.017265 7.216548 5.468711 5.130172 8 H 4.909566 5.283782 5.580646 3.918099 3.586332 9 C 5.338844 5.935225 5.943596 4.070045 3.854348 10 H 6.346584 6.969637 6.913559 5.059844 4.857525 11 C 2.924364 3.689248 3.453573 1.700852 1.974896 12 H 3.071690 4.026284 3.288003 2.035892 2.696873 13 H 3.232707 3.950030 3.670766 2.267381 2.545100 14 C 4.413957 5.161849 4.907758 3.125366 3.180278 15 H 5.155585 5.970129 5.531702 3.913007 4.069375 16 H 4.568071 5.135034 5.251000 3.254159 2.955499 6 7 8 9 10 6 C 0.000000 7 H 1.073393 0.000000 8 H 1.042850 1.811111 0.000000 9 C 1.344639 2.087427 2.106605 0.000000 10 H 1.984317 2.230436 2.956178 1.071478 0.000000 11 C 3.907172 4.945392 3.845000 3.094357 3.896030 12 H 4.051796 5.056243 4.000386 3.266976 4.013822 13 H 4.876771 5.887961 4.873898 3.939012 4.603515 14 C 2.675920 3.576157 3.042683 1.545169 2.185703 15 H 3.460094 4.200971 3.992959 2.179574 2.343120 16 H 2.751267 3.622869 3.120241 1.676604 2.284601 11 12 13 14 15 11 C 0.000000 12 H 1.099725 0.000000 13 H 1.068635 1.727094 0.000000 14 C 1.772187 1.877826 2.529844 0.000000 15 H 2.342726 2.272261 2.744222 1.069302 0.000000 16 H 1.946843 2.577323 2.535359 1.123828 1.743330 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 -3.073713 0.688090 0.138316 2 1 0 -3.536547 1.325360 -0.587309 3 1 0 -3.614831 0.434802 1.030976 4 6 0 -1.849636 0.244377 -0.074183 5 1 0 -1.464027 0.597703 -1.012770 6 6 0 2.430208 1.259613 0.043014 7 1 0 3.442014 1.614968 0.089321 8 1 0 1.665688 1.968027 0.077586 9 6 0 2.208666 -0.063501 -0.048334 10 1 0 3.140321 -0.592119 -0.022897 11 6 0 -0.728095 -1.030583 -0.171757 12 1 0 -0.723430 -1.127011 0.923723 13 1 0 -1.246119 -1.892372 -0.533629 14 6 0 1.004465 -0.999432 0.199613 15 1 0 1.319406 -1.993784 0.435160 16 1 0 1.066153 -0.926956 -0.920177 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7372252 1.3818212 1.1777794 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 201.1796326836 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= 8.34D-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\gauche_6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996981 -0.011104 -0.002525 0.076809 Ang= -8.91 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=4721285. 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) = -231.398301151 A.U. after 14 cycles NFock= 14 Conv=0.97D-08 -V/T= 2.0032 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 0.008885889 0.019569940 -0.043865809 2 1 0.001860247 -0.009622211 -0.005434888 3 1 -0.009464986 0.003730261 0.003782832 4 6 0.063950760 0.021920296 0.119357434 5 1 -0.015254292 -0.030690934 0.009729959 6 6 -0.003253467 0.041316784 0.006191659 7 1 -0.000695656 -0.000055272 0.010251340 8 1 -0.019040525 -0.016047665 -0.004196889 9 6 0.014478637 -0.068098372 -0.076145036 10 1 -0.003804924 0.020158014 0.004203982 11 6 -0.026308445 -0.065678105 -0.185360488 12 1 -0.026092026 0.037479433 -0.005702856 13 1 0.018235122 0.006621251 0.022100523 14 6 -0.007198311 -0.008341141 0.151485239 15 1 -0.006980925 0.001099063 -0.012242782 16 1 0.010682901 0.046638659 0.005845781 ------------------------------------------------------------------- Cartesian Forces: Max 0.185360488 RMS 0.046600611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059148065 RMS 0.018229874 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 1.194 exceeds DXMaxT= 0.505 scaled by 0.845 Quartic linear search produced a step of 1.69083. Iteration 1 RMS(Cart)= 0.41554142 RMS(Int)= 0.07310167 Iteration 2 RMS(Cart)= 0.39017878 RMS(Int)= 0.03812856 Iteration 3 RMS(Cart)= 0.08081816 RMS(Int)= 0.01055455 Iteration 4 RMS(Cart)= 0.00385727 RMS(Int)= 0.01042527 Iteration 5 RMS(Cart)= 0.00001410 RMS(Int)= 0.01042526 Iteration 6 RMS(Cart)= 0.00000028 RMS(Int)= 0.01042526 Iteration 1 RMS(Cart)= 0.41554142 RMS(Int)= 0.07310167 Iteration 2 RMS(Cart)= 0.39017878 RMS(Int)= 0.03812856 Iteration 3 RMS(Cart)= 0.08081816 RMS(Int)= 0.01055455 Iteration 4 RMS(Cart)= 0.00385727 RMS(Int)= 0.01042527 Iteration 5 RMS(Cart)= 0.00001410 RMS(Int)= 0.01042526 Iteration 6 RMS(Cart)= 0.00000028 RMS(Int)= 0.01042526 ITry= 2 IFail=0 DXMaxC= 3.32D+00 DCOld= 3.32D+00 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.41554142 RMS(Int)= 0.07310167 Iteration 2 RMS(Cart)= 0.39017878 RMS(Int)= 0.03812856 Iteration 3 RMS(Cart)= 0.08081816 RMS(Int)= 0.01055455 Iteration 4 RMS(Cart)= 0.00385727 RMS(Int)= 0.01042527 Iteration 5 RMS(Cart)= 0.00001410 RMS(Int)= 0.01042526 Iteration 6 RMS(Cart)= 0.00000028 RMS(Int)= 0.01042526 ITry= 3 IFail=0 DXMaxC= 3.32D+00 DCOld= 3.32D+00 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.41554142 RMS(Int)= 0.07310167 Iteration 2 RMS(Cart)= 0.39017878 RMS(Int)= 0.03812856 Iteration 3 RMS(Cart)= 0.08081816 RMS(Int)= 0.01055455 Iteration 4 RMS(Cart)= 0.00385727 RMS(Int)= 0.01042527 Iteration 5 RMS(Cart)= 0.00001410 RMS(Int)= 0.01042526 Iteration 6 RMS(Cart)= 0.00000028 RMS(Int)= 0.01042526 ITry= 4 IFail=0 DXMaxC= 3.32D+00 DCOld= 3.32D+00 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.41554142 RMS(Int)= 0.07310167 Iteration 2 RMS(Cart)= 0.39017878 RMS(Int)= 0.03812856 Iteration 3 RMS(Cart)= 0.08081816 RMS(Int)= 0.01055455 Iteration 4 RMS(Cart)= 0.00385727 RMS(Int)= 0.01042527 Iteration 5 RMS(Cart)= 0.00001410 RMS(Int)= 0.01042526 Iteration 6 RMS(Cart)= 0.00000028 RMS(Int)= 0.01042526 ITry= 5 IFail=0 DXMaxC= 3.32D+00 DCOld= 3.32D+00 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.41554142 RMS(Int)= 0.07310167 Iteration 2 RMS(Cart)= 0.39017878 RMS(Int)= 0.03812856 Iteration 3 RMS(Cart)= 0.08081816 RMS(Int)= 0.01055455 Iteration 4 RMS(Cart)= 0.00385727 RMS(Int)= 0.01042527 Iteration 5 RMS(Cart)= 0.00001410 RMS(Int)= 0.01042526 Iteration 6 RMS(Cart)= 0.00000028 RMS(Int)= 0.01042526 ITry= 6 IFail=0 DXMaxC= 3.32D+00 DCOld= 3.32D+00 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.41554142 RMS(Int)= 0.07310167 Iteration 2 RMS(Cart)= 0.39017878 RMS(Int)= 0.03812856 Iteration 3 RMS(Cart)= 0.08081816 RMS(Int)= 0.01055455 Iteration 4 RMS(Cart)= 0.00385727 RMS(Int)= 0.01042527 Iteration 5 RMS(Cart)= 0.00001410 RMS(Int)= 0.01042526 Iteration 6 RMS(Cart)= 0.00000028 RMS(Int)= 0.01042526 ITry= 7 IFail=0 DXMaxC= 3.32D+00 DCOld= 3.32D+00 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.41554142 RMS(Int)= 0.07310167 Iteration 2 RMS(Cart)= 0.39017878 RMS(Int)= 0.03812856 Iteration 3 RMS(Cart)= 0.08081816 RMS(Int)= 0.01055455 Iteration 4 RMS(Cart)= 0.00385727 RMS(Int)= 0.01042527 Iteration 5 RMS(Cart)= 0.00001410 RMS(Int)= 0.01042526 Iteration 6 RMS(Cart)= 0.00000028 RMS(Int)= 0.01042526 ITry= 8 IFail=0 DXMaxC= 3.32D+00 DCOld= 3.32D+00 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.41554142 RMS(Int)= 0.07310167 Iteration 2 RMS(Cart)= 0.39017878 RMS(Int)= 0.03812856 Iteration 3 RMS(Cart)= 0.08081816 RMS(Int)= 0.01055455 Iteration 4 RMS(Cart)= 0.00385727 RMS(Int)= 0.01042527 Iteration 5 RMS(Cart)= 0.00001410 RMS(Int)= 0.01042526 Iteration 6 RMS(Cart)= 0.00000028 RMS(Int)= 0.01042526 ITry= 9 IFail=0 DXMaxC= 3.32D+00 DCOld= 3.32D+00 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.41554142 RMS(Int)= 0.07310167 Iteration 2 RMS(Cart)= 0.39017878 RMS(Int)= 0.03812856 Iteration 3 RMS(Cart)= 0.08081816 RMS(Int)= 0.01055455 Iteration 4 RMS(Cart)= 0.00385727 RMS(Int)= 0.01042527 Iteration 5 RMS(Cart)= 0.00001410 RMS(Int)= 0.01042526 Iteration 6 RMS(Cart)= 0.00000028 RMS(Int)= 0.01042526 ITry=10 IFail=0 DXMaxC= 3.32D+00 DCOld= 3.32D+00 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02374 0.00000 0.00195 0.00000 0.00195 2.02569 R2 2.02986 0.00216 0.00885 0.00000 0.00885 2.03870 R3 2.49301 0.00040 -0.07659 0.00000 -0.07659 2.41641 R4 2.03045 0.01149 0.00951 0.00000 0.00951 2.03996 R5 3.21414 -0.03699 0.00594 0.00000 0.00594 3.22008 R6 2.02842 -0.00075 0.00723 0.00000 0.00723 2.03565 R7 1.97070 0.02474 -0.05783 0.00000 -0.05783 1.91287 R8 2.54100 -0.02728 -0.02250 0.00000 -0.02250 2.51850 R9 2.02480 0.00519 0.00315 0.00000 0.00315 2.02795 R10 2.91995 -0.00787 0.27446 0.00000 0.27446 3.19440 R11 2.07818 0.00531 0.06332 0.00000 0.06332 2.14150 R12 2.01943 0.00343 -0.00291 0.00000 -0.00291 2.01652 R13 3.34895 -0.03475 0.07940 0.00000 0.07940 3.42835 R14 2.02069 0.00239 -0.00149 0.00000 -0.00149 2.01920 R15 2.12373 0.00783 0.11466 0.00000 0.11466 2.23839 A1 2.07795 -0.00635 -0.01632 0.00000 -0.01637 2.06158 A2 2.08520 -0.00214 -0.01484 0.00000 -0.01490 2.07030 A3 2.11996 0.00846 0.03104 0.00000 0.03099 2.15095 A4 1.94239 -0.01148 -0.16729 0.00000 -0.15661 1.78578 A5 2.63251 -0.05915 -0.18577 0.00000 -0.18306 2.44945 A6 1.53052 0.05662 0.29517 0.00000 0.29101 1.82153 A7 2.05412 -0.00054 -0.04317 0.00000 -0.04318 2.01094 A8 2.07601 0.00090 -0.02519 0.00000 -0.02520 2.05081 A9 2.15304 -0.00033 0.06833 0.00000 0.06832 2.22136 A10 1.91834 0.02559 -0.19613 0.00000 -0.19690 1.72144 A11 2.36530 -0.01441 0.42476 0.00000 0.42399 2.78929 A12 1.95518 -0.00958 -0.19911 0.00000 -0.19997 1.75521 A13 1.58218 0.00334 0.09514 0.00000 0.05902 1.64120 A14 1.87999 0.02020 -0.12844 0.00000 -0.13077 1.74921 A15 2.23885 -0.00726 0.31413 0.00000 0.31572 2.55457 A16 1.84281 -0.01416 -0.07275 0.00000 -0.05515 1.78765 A17 1.35784 0.02743 0.11567 0.00000 0.08876 1.44660 A18 2.16404 -0.01360 -0.18578 0.00000 -0.18859 1.97545 A19 2.40227 0.00295 0.41538 0.00000 0.42089 2.82317 A20 1.94880 0.00808 -0.12582 0.00000 -0.13318 1.81563 A21 1.32665 0.01747 0.21774 0.00000 0.19427 1.52092 A22 1.89416 -0.00507 -0.25244 0.00000 -0.26064 1.63353 A23 1.41618 0.00663 0.09190 0.00000 0.06075 1.47693 A24 1.83723 -0.01213 -0.07886 0.00000 -0.06027 1.77696 D1 -0.01174 -0.00106 -0.01076 0.00000 0.00253 -0.00921 D2 -2.23800 -0.01827 -0.05134 0.00000 -0.06463 -2.30263 D3 -3.13946 0.00187 0.00487 0.00000 0.01816 -3.12131 D4 0.91746 -0.01534 -0.03571 0.00000 -0.04900 0.86845 D5 -1.28592 0.02422 0.09216 0.00000 0.08598 -1.19993 D6 0.57461 0.01257 0.03758 0.00000 0.03027 0.60488 D7 -2.59342 -0.01532 -0.04428 0.00000 -0.05883 -2.65224 D8 2.68764 0.01210 0.09938 0.00000 0.11189 2.79954 D9 -1.73502 0.00045 0.04480 0.00000 0.05618 -1.67883 D10 1.38014 -0.02744 -0.03705 0.00000 -0.03291 1.34723 D11 0.03824 0.00577 0.04301 0.00000 0.04258 0.08082 D12 2.82630 0.01238 0.07944 0.00000 0.07987 2.90617 D13 -3.09664 0.00085 0.05057 0.00000 0.05014 -3.04651 D14 -0.30859 0.00747 0.08700 0.00000 0.08743 -0.22116 D15 0.78293 -0.02525 0.00025 0.00000 -0.01239 0.77055 D16 -2.69815 0.00004 0.06279 0.00000 0.05913 -2.63903 D17 1.81999 0.00846 0.03617 0.00000 0.05325 1.87324 D18 -2.71745 -0.01360 0.04144 0.00000 0.02828 -2.68917 D19 0.08464 0.01169 0.10397 0.00000 0.09980 0.18444 D20 -1.68039 0.02012 0.07736 0.00000 0.09392 -1.58647 D21 -0.74539 0.03931 0.10741 0.00000 0.10531 -0.64008 D22 2.72872 0.01289 0.02628 0.00000 0.03312 2.76184 D23 -1.75282 0.00251 -0.00220 0.00000 0.00373 -1.74909 D24 -2.15975 0.00957 0.02450 0.00000 0.00858 -2.15117 D25 1.31436 -0.01685 -0.05663 0.00000 -0.06361 1.25075 D26 3.11600 -0.02723 -0.08512 0.00000 -0.09300 3.02301 D27 2.36583 0.00774 0.01091 0.00000 0.01195 2.37778 D28 -0.44325 -0.01869 -0.07022 0.00000 -0.06024 -0.50349 D29 1.35840 -0.02906 -0.09871 0.00000 -0.08963 1.26877 Item Value Threshold Converged? Maximum Force 0.059148 0.000450 NO RMS Force 0.018230 0.000300 NO Maximum Displacement 3.322017 0.001800 NO RMS Displacement 0.817169 0.001200 NO Predicted change in Energy=-5.996223D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.727071 0.300813 -0.162903 2 1 0 -7.454761 0.110048 0.600738 3 1 0 -7.073715 0.675208 -1.113457 4 6 0 -5.498682 0.045583 0.084124 5 1 0 -5.539016 -0.320024 1.099027 6 6 0 0.332614 -1.109956 -0.090007 7 1 0 1.351210 -0.763668 -0.144269 8 1 0 0.220925 -2.114565 -0.035870 9 6 0 -0.632099 -0.190797 -0.115642 10 1 0 -0.022592 0.677992 -0.274841 11 6 0 -3.958020 0.761780 -0.046343 12 1 0 -3.946964 0.721364 -1.178800 13 1 0 -4.206571 1.781811 0.144581 14 6 0 -2.175851 0.485829 -0.243995 15 1 0 -1.996801 1.470289 -0.618835 16 1 0 -2.131989 0.660443 0.926747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071948 0.000000 3 H 1.078836 1.844740 0.000000 4 C 1.278711 2.024176 2.076380 0.000000 5 H 1.841026 2.025668 2.870692 1.079501 0.000000 6 C 7.199634 7.912569 7.686870 5.947236 6.042668 7 H 8.148134 8.880515 8.601689 6.901310 7.015542 8 H 7.356958 8.016878 7.883895 6.115108 6.138835 9 C 6.114948 6.866763 6.575714 4.876414 5.056675 10 H 6.716013 7.505087 7.100818 5.524161 5.771870 11 C 2.809576 3.615337 3.294507 1.703995 2.231977 12 H 2.989633 3.980591 3.127774 2.111750 2.967763 13 H 2.939528 3.681523 3.320805 2.165109 2.665350 14 C 4.555701 5.359261 4.978042 3.367891 3.709985 15 H 4.893976 5.755601 5.162544 3.845401 4.324761 16 H 4.736185 5.361074 5.346335 3.524583 3.549483 6 7 8 9 10 6 C 0.000000 7 H 1.077218 0.000000 8 H 1.012247 1.764714 0.000000 9 C 1.332735 2.064586 2.105919 0.000000 10 H 1.832237 1.995686 2.813322 1.073144 0.000000 11 C 4.681329 5.524899 5.073170 3.460341 3.942946 12 H 4.780585 5.598769 5.169147 3.598704 4.027371 13 H 5.387165 6.119789 5.900595 4.090935 4.347414 14 C 2.977018 3.743173 3.542584 1.690404 2.162036 15 H 3.516177 4.052771 4.255507 2.207900 2.154894 16 H 3.200370 3.912524 3.763443 2.015156 2.427690 11 12 13 14 15 11 C 0.000000 12 H 1.133232 0.000000 13 H 1.067096 1.715599 0.000000 14 C 1.814206 2.016477 2.440161 0.000000 15 H 2.162432 2.162772 2.358586 1.068516 0.000000 16 H 2.071609 2.780498 2.484580 1.184504 1.750129 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 -3.611587 0.317617 0.179516 2 1 0 -4.310691 0.756714 -0.504237 3 1 0 -4.000107 -0.180083 1.054292 4 6 0 -2.361573 0.435011 -0.062946 5 1 0 -2.357647 0.992842 -0.987139 6 6 0 3.578637 0.676100 0.096398 7 1 0 4.534274 0.181813 0.043146 8 1 0 3.618363 1.677433 0.239214 9 6 0 2.487269 -0.080616 -0.015318 10 1 0 2.961219 -1.042840 -0.048976 11 6 0 -0.944483 -0.508698 -0.132701 12 1 0 -0.915153 -0.691237 0.985348 13 1 0 -1.345331 -1.425087 -0.504514 14 6 0 0.860962 -0.537995 0.042952 15 1 0 0.894347 -1.591898 0.215865 16 1 0 0.865373 -0.486172 -1.140409 --------------------------------------------------------------------- Rotational constants (GHZ): 15.6644540 0.8958083 0.8640324 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 191.5982011842 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= 5.93D-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\gauche_6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997695 -0.057769 -0.006246 0.035040 Ang= -7.78 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=4719773. 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) = -231.375780742 A.U. after 14 cycles NFock= 14 Conv=0.67D-08 -V/T= 2.0039 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 -0.047942062 0.023252084 -0.068659921 2 1 -0.005694976 -0.008732723 -0.008015505 3 1 -0.004627166 0.008803532 0.004948157 4 6 0.102727655 -0.006792012 0.125894652 5 1 0.020046175 -0.014441219 0.003996813 6 6 -0.030877622 0.018412974 0.003271661 7 1 -0.003555233 0.000308119 0.003820498 8 1 -0.009675050 -0.055087624 0.003781638 9 6 0.013809584 0.021688305 -0.054172830 10 1 -0.023802900 0.028660932 0.005462959 11 6 -0.047354506 -0.064312919 -0.168237402 12 1 -0.014938288 0.022452924 0.016936539 13 1 0.022848609 0.009629505 0.022550259 14 6 0.011061434 0.006420531 0.162444485 15 1 0.005482610 -0.001014052 -0.014445506 16 1 0.012491735 0.010751641 -0.039576500 ------------------------------------------------------------------- Cartesian Forces: Max 0.168237402 RMS 0.047841016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.074483067 RMS 0.024428909 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 4 3 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00230 0.00956 0.01133 0.01827 Eigenvalues --- 0.01871 0.02226 0.02673 0.02682 0.02684 Eigenvalues --- 0.02716 0.04897 0.05190 0.08949 0.14000 Eigenvalues --- 0.15404 0.15710 0.15966 0.15988 0.15998 Eigenvalues --- 0.16000 0.16000 0.16135 0.16515 0.17517 Eigenvalues --- 0.19106 0.21865 0.22771 0.23752 0.37164 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.38764 0.40491 Eigenvalues --- 0.53931 0.58501 RFO step: Lambda=-1.06021608D-01 EMin= 2.29054755D-03 Quartic linear search produced a step of -0.67063. Iteration 1 RMS(Cart)= 0.42427816 RMS(Int)= 0.06516433 Iteration 2 RMS(Cart)= 0.36470673 RMS(Int)= 0.02925076 Iteration 3 RMS(Cart)= 0.04688979 RMS(Int)= 0.01076325 Iteration 4 RMS(Cart)= 0.00101178 RMS(Int)= 0.01075849 Iteration 5 RMS(Cart)= 0.00000180 RMS(Int)= 0.01075849 Iteration 6 RMS(Cart)= 0.00000005 RMS(Int)= 0.01075849 Iteration 1 RMS(Cart)= 0.41080508 RMS(Int)= 0.06173499 Iteration 2 RMS(Cart)= 0.35569833 RMS(Int)= 0.02755475 Iteration 3 RMS(Cart)= 0.04306996 RMS(Int)= 0.00955439 Iteration 4 RMS(Cart)= 0.00073070 RMS(Int)= 0.00955170 Iteration 5 RMS(Cart)= 0.00000136 RMS(Int)= 0.00955170 Iteration 6 RMS(Cart)= 0.00000003 RMS(Int)= 0.00955170 ITry= 2 IFail=0 DXMaxC= 3.13D+00 DCOld= 3.23D+00 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.39543374 RMS(Int)= 0.05863962 Iteration 2 RMS(Cart)= 0.34818515 RMS(Int)= 0.02618422 Iteration 3 RMS(Cart)= 0.04005705 RMS(Int)= 0.00840727 Iteration 4 RMS(Cart)= 0.00051011 RMS(Int)= 0.00840573 Iteration 5 RMS(Cart)= 0.00000101 RMS(Int)= 0.00840573 Iteration 6 RMS(Cart)= 0.00000002 RMS(Int)= 0.00840573 ITry= 3 IFail=0 DXMaxC= 3.03D+00 DCOld= 3.13D+00 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.38081341 RMS(Int)= 0.05564914 Iteration 2 RMS(Cart)= 0.34028467 RMS(Int)= 0.02488327 Iteration 3 RMS(Cart)= 0.03724374 RMS(Int)= 0.00732100 Iteration 4 RMS(Cart)= 0.00030498 RMS(Int)= 0.00732012 Iteration 5 RMS(Cart)= 0.00000078 RMS(Int)= 0.00732012 ITry= 4 IFail=0 DXMaxC= 2.93D+00 DCOld= 3.03D+00 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02569 -0.00029 -0.00131 -0.00042 -0.00161 2.02408 R2 2.03870 0.00018 -0.00593 0.00220 -0.00439 2.03431 R3 2.41641 0.07448 0.05137 0.04459 0.08258 2.49900 R4 2.03996 0.00790 -0.00638 0.02071 0.00812 2.04808 R5 3.22008 -0.05475 -0.00398 -0.14849 -0.10793 3.11215 R6 2.03565 -0.00346 -0.00485 -0.00416 -0.00776 2.02789 R7 1.91287 0.05594 0.03878 0.07837 0.09364 2.00651 R8 2.51850 -0.00664 0.01509 -0.03015 -0.00602 2.51248 R9 2.02795 0.00887 -0.00211 0.01278 0.00683 2.03478 R10 3.19440 -0.05788 -0.18406 -0.07777 -0.23849 2.95591 R11 2.14150 -0.01787 -0.04246 -0.01116 -0.05027 2.09122 R12 2.01652 0.00792 0.00195 0.01034 0.00919 2.02571 R13 3.42835 -0.03690 -0.05325 -0.13971 -0.15104 3.27731 R14 2.01920 0.00505 0.00100 0.00685 0.00579 2.02499 R15 2.23839 -0.03707 -0.07690 -0.02573 -0.09491 2.14348 A1 2.06158 -0.00837 0.01098 -0.02460 -0.00622 2.05535 A2 2.07030 0.00413 0.00999 0.00030 0.01022 2.08052 A3 2.15095 0.00418 -0.02078 0.02383 -0.00408 2.14687 A4 1.78578 0.03729 0.10503 0.03319 0.12358 1.90936 A5 2.44945 -0.04977 0.12277 -0.13563 0.02643 2.47588 A6 1.82153 0.00630 -0.19516 0.12744 -0.10665 1.71488 A7 2.01094 0.00313 0.02896 0.00661 0.03348 2.04441 A8 2.05081 0.00056 0.01690 0.00568 0.02077 2.07158 A9 2.22136 -0.00365 -0.04582 -0.01191 -0.05426 2.16710 A10 1.72144 0.07048 0.13204 0.15886 0.24450 1.96594 A11 2.78929 -0.07240 -0.28434 -0.14416 -0.38349 2.40580 A12 1.75521 -0.00097 0.13411 -0.01468 0.12609 1.88130 A13 1.64120 -0.00794 -0.03958 0.02344 0.00604 1.64724 A14 1.74921 0.03810 0.08770 0.10107 0.15678 1.90600 A15 2.55457 -0.03174 -0.21173 -0.08494 -0.27348 2.28108 A16 1.78765 -0.00460 0.03699 -0.04234 -0.00251 1.78515 A17 1.44660 0.01797 -0.05952 0.12234 0.04588 1.49248 A18 1.97545 -0.00802 0.12647 -0.03286 0.10123 2.07668 A19 2.82317 -0.02487 -0.28226 -0.06582 -0.33210 2.49107 A20 1.81563 0.00605 0.08931 0.04339 0.12646 1.94209 A21 1.52092 -0.01377 -0.13028 0.01669 -0.09159 1.42932 A22 1.63353 0.01915 0.17479 0.03674 0.20732 1.84085 A23 1.47693 0.00744 -0.04074 0.02463 0.00265 1.47958 A24 1.77696 -0.00131 0.04042 -0.04900 0.00134 1.77829 D1 -0.00921 -0.00384 -0.00170 -0.00250 -0.00711 -0.01632 D2 -2.30263 -0.01660 0.04334 -0.14248 -0.05273 -2.35536 D3 -3.12131 -0.00160 -0.01218 0.01719 -0.00381 -3.12511 D4 0.86845 -0.01437 0.03286 -0.12279 -0.04942 0.81903 D5 -1.19993 0.02102 -0.05766 0.16607 0.05796 -1.14198 D6 0.60488 0.01911 -0.02030 0.13919 0.07929 0.68418 D7 -2.65224 -0.00296 0.03945 -0.09967 -0.02290 -2.67514 D8 2.79954 0.00045 -0.07504 0.05269 -0.04475 2.75478 D9 -1.67883 -0.00146 -0.03768 0.02581 -0.02342 -1.70225 D10 1.34723 -0.02352 0.02207 -0.21305 -0.12561 1.22162 D11 0.08082 0.00183 -0.02856 0.02309 -0.01015 0.07068 D12 2.90617 0.00484 -0.05356 0.08150 0.00124 2.90741 D13 -3.04651 -0.00205 -0.03362 -0.01213 -0.03987 -3.08637 D14 -0.22116 0.00097 -0.05863 0.04628 -0.02848 -0.24964 D15 0.77055 -0.01319 0.00831 -0.18320 -0.11730 0.65325 D16 -2.63903 0.00101 -0.03965 0.02003 -0.02660 -2.66563 D17 1.87324 0.00574 -0.03571 0.06646 0.00487 1.87811 D18 -2.68917 -0.00657 -0.01897 -0.11558 -0.09439 -2.78356 D19 0.18444 0.00763 -0.06693 0.08765 -0.00369 0.18075 D20 -1.58647 0.01235 -0.06299 0.13408 0.02778 -1.55870 D21 -0.64008 0.02183 -0.07062 0.29601 0.12798 -0.51210 D22 2.76184 0.00797 -0.02221 0.09659 0.03901 2.80085 D23 -1.74909 0.00539 -0.00250 0.04537 0.02803 -1.72106 D24 -2.15117 0.00224 -0.00575 0.04998 0.03472 -2.11644 D25 1.25075 -0.01162 0.04266 -0.14944 -0.05425 1.19650 D26 3.02301 -0.01419 0.06237 -0.20065 -0.06523 2.95778 D27 2.37778 -0.00054 -0.00801 0.04406 0.01635 2.39413 D28 -0.50349 -0.01440 0.04040 -0.15536 -0.07262 -0.57610 D29 1.26877 -0.01698 0.06011 -0.20658 -0.08360 1.18517 Item Value Threshold Converged? Maximum Force 0.074483 0.000450 NO RMS Force 0.024429 0.000300 NO Maximum Displacement 2.930953 0.001800 NO RMS Displacement 0.706849 0.001200 NO Predicted change in Energy=-7.039814D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.242979 -0.238239 -0.144651 2 1 0 -6.807104 -0.743345 0.612900 3 1 0 -6.757487 0.048158 -1.045837 4 6 0 -4.951726 -0.025989 0.046103 5 1 0 -4.662540 -0.414077 1.015833 6 6 0 -0.588196 -1.221133 -0.032944 7 1 0 0.436996 -1.537850 -0.017413 8 1 0 -1.330068 -1.980273 -0.005590 9 6 0 -0.853496 0.081209 -0.067844 10 1 0 0.035655 0.683366 -0.146765 11 6 0 -3.795357 1.137830 -0.097270 12 1 0 -3.862805 1.188508 -1.200678 13 1 0 -4.206639 2.082085 0.199925 14 6 0 -2.083716 1.006962 -0.343993 15 1 0 -1.775076 1.962176 -0.718947 16 1 0 -2.014847 1.162762 0.777424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071098 0.000000 3 H 1.076512 1.838572 0.000000 4 C 1.322412 2.068401 2.111541 0.000000 5 H 1.968611 2.206790 2.975390 1.083796 0.000000 6 C 5.740656 6.270583 6.379437 4.524932 4.283872 7 H 6.806413 7.314747 7.438661 5.597149 5.323132 8 H 5.214472 5.648932 5.886724 4.115617 3.821210 9 C 5.399488 6.048863 5.984536 4.101214 3.991050 10 H 6.345912 7.031069 6.881758 5.041264 4.962766 11 C 2.808320 3.621294 3.295660 1.646881 2.097478 12 H 2.969180 3.961062 3.115053 2.053099 2.849697 13 H 3.106335 3.862126 3.492221 2.241159 2.665403 14 C 4.346232 5.127340 4.822450 3.073214 3.243272 15 H 5.013363 5.866427 5.347405 3.824815 4.122316 16 H 4.548640 5.160042 5.201851 3.251648 3.090880 6 7 8 9 10 6 C 0.000000 7 H 1.073112 0.000000 8 H 1.061799 1.821647 0.000000 9 C 1.329548 2.071055 2.116768 0.000000 10 H 2.007302 2.260887 2.996682 1.076759 0.000000 11 C 3.981800 5.007840 3.976006 3.125997 3.858192 12 H 4.230017 5.226991 4.228968 3.400789 4.069876 13 H 4.904958 5.891902 4.981932 3.913920 4.480364 14 C 2.701433 3.596765 3.099368 1.564199 2.152985 15 H 3.465941 4.199476 4.031106 2.193463 2.289431 16 H 2.893957 3.733177 3.310696 1.798046 2.299675 11 12 13 14 15 11 C 0.000000 12 H 1.106628 0.000000 13 H 1.071959 1.696581 0.000000 14 C 1.734277 1.982934 2.441012 0.000000 15 H 2.268825 2.277991 2.602153 1.071579 0.000000 16 H 1.983917 2.707120 2.445938 1.134281 1.713383 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 -3.114311 0.625766 0.134285 2 1 0 -3.638244 1.262608 -0.549218 3 1 0 -3.647906 0.272431 0.999912 4 6 0 -1.844427 0.337719 -0.096358 5 1 0 -1.527520 0.817756 -1.014916 6 6 0 2.600406 1.167713 0.075640 7 1 0 3.647476 1.402434 0.086585 8 1 0 1.921108 1.980395 0.149935 9 6 0 2.232589 -0.104203 -0.045357 10 1 0 3.071284 -0.779458 -0.051092 11 6 0 -0.783823 -0.922104 -0.109811 12 1 0 -0.852594 -1.102118 0.979910 13 1 0 -1.269468 -1.787595 -0.514990 14 6 0 0.933358 -0.957300 0.130539 15 1 0 1.166004 -1.972522 0.382498 16 1 0 0.987106 -0.979472 -1.002251 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4837083 1.3230596 1.1526804 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 200.9744693309 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= 9.07D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\gauche_6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999870 -0.010762 -0.000167 0.012013 Ang= -1.85 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998714 0.044333 0.006133 -0.023816 Ang= 5.81 deg. Keep R1 ints in memory in canonical form, NReq=4721285. 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) = -231.476918419 A.U. after 12 cycles NFock= 12 Conv=0.71D-08 -V/T= 2.0037 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 0.010131925 0.014246367 -0.039865087 2 1 0.001090106 -0.010802739 -0.006029520 3 1 -0.004838556 0.007309130 0.005035784 4 6 0.048599816 0.021355361 0.108895089 5 1 -0.003123962 -0.016266081 -0.000684138 6 6 -0.013291293 0.017791933 0.006852245 7 1 -0.000570249 -0.001051520 0.007331692 8 1 -0.006844594 -0.005313682 -0.003883842 9 6 0.005735855 -0.031608353 -0.070217252 10 1 -0.004616713 0.009840763 0.005920393 11 6 -0.024688268 -0.063617319 -0.171677744 12 1 -0.017995124 0.023570582 0.002154412 13 1 0.016632569 0.002483574 0.024631026 14 6 -0.013689747 0.002799481 0.155862380 15 1 -0.001604260 -0.002579618 -0.016145558 16 1 0.009072495 0.031842123 -0.008179880 ------------------------------------------------------------------- Cartesian Forces: Max 0.171677744 RMS 0.042261150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047549881 RMS 0.015590607 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 3 5 DE= -7.86D-02 DEPred=-7.04D-02 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 6.78D-01 DXNew= 8.4853D-01 2.0341D+00 Trust test= 1.12D+00 RLast= 6.78D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00232 0.01168 0.01562 0.01772 Eigenvalues --- 0.01864 0.02284 0.02581 0.02684 0.02685 Eigenvalues --- 0.02704 0.05221 0.05473 0.10007 0.11886 Eigenvalues --- 0.12940 0.14007 0.15864 0.15940 0.15987 Eigenvalues --- 0.15995 0.16009 0.16076 0.16786 0.17011 Eigenvalues --- 0.20537 0.21950 0.22621 0.24168 0.37198 Eigenvalues --- 0.37217 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.38712 0.39029 0.40658 Eigenvalues --- 0.53973 0.57750 RFO step: Lambda=-8.90267327D-02 EMin= 2.29421951D-03 Quartic linear search produced a step of 1.93906. Iteration 1 RMS(Cart)= 0.27194468 RMS(Int)= 0.09272534 Iteration 2 RMS(Cart)= 0.10857580 RMS(Int)= 0.01946035 Iteration 3 RMS(Cart)= 0.01087925 RMS(Int)= 0.01746573 Iteration 4 RMS(Cart)= 0.00070619 RMS(Int)= 0.01746506 Iteration 5 RMS(Cart)= 0.00001988 RMS(Int)= 0.01746505 Iteration 6 RMS(Cart)= 0.00000100 RMS(Int)= 0.01746505 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02408 0.00026 0.00067 0.00069 0.00136 2.02544 R2 2.03431 0.00004 0.00864 -0.00756 0.00108 2.03540 R3 2.49900 -0.00207 0.01161 -0.01455 -0.00294 2.49606 R4 2.04808 0.00438 0.03419 -0.01092 0.02327 2.07135 R5 3.11215 -0.04175 -0.19776 -0.14410 -0.34186 2.77029 R6 2.02789 -0.00013 -0.00103 0.00054 -0.00049 2.02740 R7 2.00651 0.00848 0.06943 -0.02537 0.04407 2.05058 R8 2.51248 -0.01505 -0.05530 -0.00173 -0.05703 2.45545 R9 2.03478 0.00126 0.01935 -0.01156 0.00779 2.04257 R10 2.95591 -0.01882 0.06973 -0.13571 -0.06598 2.88992 R11 2.09122 0.00003 0.02530 -0.02199 0.00331 2.09453 R12 2.02571 0.00264 0.01218 0.00145 0.01363 2.03934 R13 3.27731 -0.03814 -0.13891 -0.17680 -0.31572 2.96159 R14 2.02499 0.00289 0.00834 0.00618 0.01452 2.03951 R15 2.14348 -0.00316 0.03830 -0.04846 -0.01016 2.13332 A1 2.05535 -0.00338 -0.04381 0.01151 -0.03269 2.02266 A2 2.08052 -0.00010 -0.00907 0.00680 -0.00265 2.07787 A3 2.14687 0.00342 0.05217 -0.01864 0.03315 2.18001 A4 1.90936 0.00786 -0.06405 0.10166 0.06067 1.97003 A5 2.47588 -0.04755 -0.30372 -0.03839 -0.32467 2.15121 A6 1.71488 0.03484 0.35749 -0.02643 0.34449 2.05937 A7 2.04441 -0.00009 -0.01882 0.01158 -0.00764 2.03678 A8 2.07158 0.00262 -0.00860 0.02736 0.01837 2.08994 A9 2.16710 -0.00257 0.02726 -0.03897 -0.01211 2.15499 A10 1.96594 0.02070 0.09230 0.05667 0.14725 2.11318 A11 2.40580 -0.02207 0.07852 -0.18317 -0.10718 2.29862 A12 1.88130 0.00218 -0.14327 0.12741 -0.01882 1.86248 A13 1.64724 0.00236 0.12617 0.01910 0.15655 1.80379 A14 1.90600 0.02228 0.05044 0.10859 0.07851 1.98451 A15 2.28108 -0.02043 0.08190 -0.19781 -0.15576 2.12533 A16 1.78515 -0.00651 -0.11180 0.03846 -0.06031 1.72483 A17 1.49248 0.02192 0.26107 0.05580 0.34246 1.83494 A18 2.07668 -0.00692 -0.16940 0.05948 -0.14614 1.93053 A19 2.49107 -0.01492 0.17217 -0.23571 -0.09019 2.40087 A20 1.94209 0.00923 -0.01303 0.09233 0.04614 1.98823 A21 1.42932 0.00705 0.19910 -0.01775 0.19712 1.62644 A22 1.84085 0.00806 -0.10338 0.15761 0.02324 1.86408 A23 1.47958 0.00586 0.12294 0.02682 0.16903 1.64861 A24 1.77829 -0.00671 -0.11428 0.00982 -0.11302 1.66528 D1 -0.01632 -0.00228 -0.00888 -0.03131 -0.03254 -0.04885 D2 -2.35536 -0.01938 -0.22756 -0.11743 -0.35262 -2.70798 D3 -3.12511 0.00036 0.02783 -0.01950 0.01595 -3.10916 D4 0.81903 -0.01673 -0.19086 -0.10563 -0.30414 0.51489 D5 -1.14198 0.01858 0.27911 0.05996 0.32348 -0.81849 D6 0.68418 0.01629 0.21245 0.12694 0.34818 1.03235 D7 -2.67514 -0.01147 -0.15847 -0.02130 -0.19508 -2.87022 D8 2.75478 0.00519 0.13019 -0.05567 0.07367 2.82845 D9 -1.70225 0.00290 0.06354 0.01130 0.09836 -1.60389 D10 1.22162 -0.02487 -0.30738 -0.13694 -0.44489 0.77673 D11 0.07068 0.00318 0.06289 -0.00640 0.05224 0.12292 D12 2.90741 0.00982 0.15728 0.03228 0.19378 3.10119 D13 -3.08637 0.00008 0.01992 -0.00832 0.00737 -3.07900 D14 -0.24964 0.00671 0.11431 0.03036 0.14891 -0.10073 D15 0.65325 -0.02200 -0.25147 -0.13502 -0.38098 0.27227 D16 -2.66563 0.00254 0.06307 0.03072 0.10194 -2.56369 D17 1.87811 0.00787 0.11269 0.03395 0.14217 2.02028 D18 -2.78356 -0.01318 -0.12818 -0.10288 -0.23168 -3.01524 D19 0.18075 0.01137 0.18636 0.06285 0.25123 0.43199 D20 -1.55870 0.01670 0.23598 0.06608 0.29147 -1.26723 D21 -0.51210 0.03312 0.45236 0.18704 0.61019 0.09809 D22 2.80085 0.00917 0.13987 0.02828 0.14740 2.94825 D23 -1.72106 0.00343 0.06160 0.03930 0.07962 -1.64144 D24 -2.11644 0.01017 0.08397 0.10414 0.17825 -1.93819 D25 1.19650 -0.01377 -0.22853 -0.05462 -0.28454 0.91196 D26 2.95778 -0.01951 -0.30680 -0.04360 -0.35232 2.60546 D27 2.39413 0.00580 0.05488 0.02753 0.10508 2.49921 D28 -0.57610 -0.01814 -0.25762 -0.13123 -0.35771 -0.93382 D29 1.18517 -0.02388 -0.33589 -0.12021 -0.42549 0.75968 Item Value Threshold Converged? Maximum Force 0.047550 0.000450 NO RMS Force 0.015591 0.000300 NO Maximum Displacement 1.109264 0.001800 NO RMS Displacement 0.354413 0.001200 NO Predicted change in Energy=-1.608144D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.794306 -0.266372 -0.114789 2 1 0 -6.372575 -0.918157 0.509369 3 1 0 -6.312409 0.159696 -0.957493 4 6 0 -4.507707 -0.109463 0.139576 5 1 0 -4.179919 -0.656123 1.031303 6 6 0 -1.023541 -1.199409 -0.029504 7 1 0 -0.092556 -1.715575 0.104108 8 1 0 -1.917065 -1.812458 -0.086666 9 6 0 -1.043147 0.099637 -0.050905 10 1 0 -0.125982 0.671576 -0.049422 11 6 0 -3.749800 1.081924 -0.254445 12 1 0 -4.048607 1.237688 -1.310360 13 1 0 -4.135103 1.999154 0.163698 14 6 0 -2.182706 1.096496 -0.266264 15 1 0 -1.882903 2.000968 -0.773077 16 1 0 -2.091057 1.522568 0.775127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071817 0.000000 3 H 1.077086 1.821283 0.000000 4 C 1.320855 2.066026 2.129075 0.000000 5 H 2.017840 2.269100 3.027934 1.096110 0.000000 6 C 4.861895 5.383460 5.538994 3.654583 3.373899 7 H 5.887109 6.343402 6.582569 4.698341 4.323039 8 H 4.174226 4.583295 4.895587 3.108504 2.776233 9 C 4.765664 5.454595 5.347020 3.476087 3.403188 10 H 5.745773 6.469885 6.273634 4.454801 4.400586 11 C 2.453041 3.385659 2.812783 1.465974 2.204305 12 H 2.595968 3.655121 2.532070 2.031725 3.014490 13 H 2.821899 3.692760 3.062897 2.141421 2.793787 14 C 3.863160 4.713325 4.290669 2.650410 2.957062 15 H 4.568724 5.506642 4.800501 3.489477 3.948696 16 H 4.207886 4.935500 4.762269 2.984568 3.029136 6 7 8 9 10 6 C 0.000000 7 H 1.072853 0.000000 8 H 1.085118 1.837012 0.000000 9 C 1.299370 2.054908 2.102645 0.000000 10 H 2.075234 2.392317 3.062644 1.080883 0.000000 11 C 3.561961 4.618440 3.429943 2.886569 3.652735 12 H 4.090362 5.135448 3.917179 3.451692 4.159018 13 H 4.466537 5.490442 4.417099 3.635163 4.228585 14 C 2.582809 3.523301 2.926574 1.529282 2.111324 15 H 3.396147 4.217521 3.874860 2.200404 2.318993 16 H 3.032520 3.863915 3.448964 1.950686 2.294686 11 12 13 14 15 11 C 0.000000 12 H 1.108379 0.000000 13 H 1.079173 1.661372 0.000000 14 C 1.567206 2.142815 2.193516 0.000000 15 H 2.144510 2.358292 2.439253 1.079263 0.000000 16 H 2.001403 2.874441 2.186116 1.128907 1.633747 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 -2.694389 0.594324 0.098313 2 1 0 -3.221499 1.370431 -0.419959 3 1 0 -3.246555 0.085468 0.870513 4 6 0 -1.420303 0.386901 -0.181579 5 1 0 -1.049214 1.035348 -0.983619 6 6 0 2.130461 1.192325 0.133616 7 1 0 3.096163 1.655926 0.074398 8 1 0 1.281711 1.851342 0.284614 9 6 0 2.019787 -0.090917 -0.037867 10 1 0 2.894635 -0.719297 -0.127796 11 6 0 -0.750285 -0.899991 0.028342 12 1 0 -1.066162 -1.189218 1.050630 13 1 0 -1.196138 -1.715737 -0.519733 14 6 0 0.811829 -1.026171 0.031699 15 1 0 1.044234 -2.014586 0.397533 16 1 0 0.880219 -1.298502 -1.061731 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1282845 1.7966937 1.4808517 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 213.8383394263 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\gauche_6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 -0.007843 0.005395 -0.002621 Ang= -1.13 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=4722590. 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) = -231.619263100 A.U. after 14 cycles NFock= 14 Conv=0.26D-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 0.000009392 -0.015332733 -0.013044451 2 1 -0.001749345 -0.007120718 -0.005830887 3 1 0.001689987 0.008540389 0.005348930 4 6 -0.024060536 -0.002435936 0.065590872 5 1 0.006941697 0.004558479 -0.012855551 6 6 -0.007847025 -0.024860794 0.008876979 7 1 -0.000675367 -0.002738200 0.001162197 8 1 0.007193153 0.005941269 -0.002412003 9 6 -0.012608169 0.019892950 -0.050115991 10 1 0.000505536 -0.007008884 0.006825425 11 6 0.010904814 -0.011147295 -0.099686027 12 1 0.003685379 -0.001621517 0.004249640 13 1 0.007547910 -0.003368874 0.019624845 14 6 -0.003931341 0.044743484 0.102428317 15 1 0.007318555 -0.009835718 -0.021346948 16 1 0.005075360 0.001794099 -0.008815345 ------------------------------------------------------------------- Cartesian Forces: Max 0.102428317 RMS 0.026469879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042472090 RMS 0.010748883 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= -1.42D-01 DEPred=-1.61D-01 R= 8.85D-01 TightC=F SS= 1.41D+00 RLast= 1.69D+00 DXNew= 1.4270D+00 5.0840D+00 Trust test= 8.85D-01 RLast= 1.69D+00 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00233 0.01514 0.01855 0.01888 Eigenvalues --- 0.02256 0.02598 0.02663 0.02696 0.02704 Eigenvalues --- 0.02776 0.05374 0.06021 0.10583 0.11802 Eigenvalues --- 0.12899 0.13508 0.15228 0.15852 0.15988 Eigenvalues --- 0.15998 0.16037 0.16421 0.16811 0.17652 Eigenvalues --- 0.20034 0.22087 0.22676 0.25568 0.37192 Eigenvalues --- 0.37222 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37299 0.38723 0.39516 0.40667 Eigenvalues --- 0.54783 0.57751 RFO step: Lambda=-5.19320489D-02 EMin= 2.28928980D-03 Quartic linear search produced a step of 0.24150. Iteration 1 RMS(Cart)= 0.36215112 RMS(Int)= 0.03578781 Iteration 2 RMS(Cart)= 0.06561635 RMS(Int)= 0.01062279 Iteration 3 RMS(Cart)= 0.00526246 RMS(Int)= 0.01056879 Iteration 4 RMS(Cart)= 0.00001469 RMS(Int)= 0.01056878 Iteration 5 RMS(Cart)= 0.00000212 RMS(Int)= 0.01056878 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.01056878 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02544 0.00188 0.00033 0.00377 0.00410 2.02954 R2 2.03540 -0.00162 0.00026 -0.00386 -0.00359 2.03180 R3 2.49606 0.00431 -0.00071 0.01801 0.01730 2.51335 R4 2.07135 -0.01066 0.00562 -0.02416 -0.01854 2.05280 R5 2.77029 0.02900 -0.08256 0.18728 0.10472 2.87501 R6 2.02740 0.00088 -0.00012 0.00049 0.00037 2.02777 R7 2.05058 -0.00915 0.01064 -0.00622 0.00442 2.05500 R8 2.45545 0.02176 -0.01377 0.03994 0.02617 2.48162 R9 2.04257 -0.00327 0.00188 -0.00681 -0.00493 2.03764 R10 2.88992 -0.00931 -0.01594 -0.05777 -0.07371 2.81622 R11 2.09453 -0.00527 0.00080 -0.01884 -0.01804 2.07649 R12 2.03934 0.00205 0.00329 0.00381 0.00710 2.04644 R13 2.96159 -0.00499 -0.07625 0.01231 -0.06394 2.89765 R14 2.03951 0.00381 0.00351 0.00684 0.01035 2.04986 R15 2.13332 -0.00704 -0.00245 -0.02423 -0.02668 2.10665 A1 2.02266 0.00016 -0.00789 0.00402 -0.00394 2.01873 A2 2.07787 0.00656 -0.00064 0.02949 0.02878 2.10666 A3 2.18001 -0.00670 0.00801 -0.03273 -0.02480 2.15522 A4 1.97003 0.00500 0.01465 0.02266 0.03241 2.00244 A5 2.15121 0.00761 -0.07841 0.10643 0.02311 2.17432 A6 2.05937 -0.00675 0.08319 -0.06595 0.01205 2.07142 A7 2.03678 -0.00110 -0.00184 0.00206 0.00015 2.03692 A8 2.08994 0.00430 0.00444 0.02007 0.02444 2.11439 A9 2.15499 -0.00312 -0.00292 -0.02134 -0.02433 2.13066 A10 2.11318 -0.00163 0.03556 0.00752 0.04198 2.15516 A11 2.29862 -0.01044 -0.02588 -0.08446 -0.11151 2.18711 A12 1.86248 0.01261 -0.00454 0.08245 0.07669 1.93917 A13 1.80379 0.00850 0.03781 0.05674 0.10225 1.90603 A14 1.98451 0.00191 0.01896 -0.01902 -0.03304 1.95147 A15 2.12533 -0.01273 -0.03762 -0.07209 -0.12307 2.00226 A16 1.72483 0.00488 -0.01457 0.05603 0.04560 1.77043 A17 1.83494 0.00382 0.08271 0.00650 0.09953 1.93447 A18 1.93053 -0.00088 -0.03529 0.01069 -0.04511 1.88542 A19 2.40087 -0.04247 -0.02178 -0.20471 -0.23734 2.16353 A20 1.98823 0.00955 0.01114 0.03211 0.01255 2.00078 A21 1.62644 0.00668 0.04761 0.05742 0.13785 1.76430 A22 1.86408 0.02727 0.00561 0.12102 0.09167 1.95575 A23 1.64861 0.01242 0.04082 0.08461 0.15201 1.80061 A24 1.66528 0.00135 -0.02729 0.05058 0.00915 1.67443 D1 -0.04885 -0.00220 -0.00786 0.00394 -0.00311 -0.05196 D2 -2.70798 -0.01307 -0.08516 -0.11348 -0.19944 -2.90742 D3 -3.10916 -0.00249 0.00385 -0.00841 -0.00375 -3.11291 D4 0.51489 -0.01337 -0.07345 -0.12582 -0.20008 0.31481 D5 -0.81849 0.00644 0.07812 0.06361 0.13927 -0.67923 D6 1.03235 0.01726 0.08409 0.15097 0.23351 1.26587 D7 -2.87022 0.00195 -0.04711 0.05097 0.00750 -2.86272 D8 2.82845 -0.00820 0.01779 -0.08511 -0.06954 2.75891 D9 -1.60389 0.00261 0.02375 0.00225 0.02470 -1.57918 D10 0.77673 -0.01270 -0.10744 -0.09775 -0.20131 0.57541 D11 0.12292 -0.00198 0.01262 -0.02687 -0.01502 0.10789 D12 3.10119 0.00405 0.04680 0.03159 0.07915 -3.10284 D13 -3.07900 -0.00055 0.00178 -0.01050 -0.00949 -3.08850 D14 -0.10073 0.00548 0.03596 0.04795 0.08469 -0.01605 D15 0.27227 -0.01389 -0.09201 -0.14949 -0.22940 0.04287 D16 -2.56369 0.00714 0.02462 0.07574 0.09677 -2.46692 D17 2.02028 0.00154 0.03433 -0.00962 0.01787 2.03815 D18 -3.01524 -0.00921 -0.05595 -0.10033 -0.14529 3.12266 D19 0.43199 0.01182 0.06067 0.12491 0.18088 0.61287 D20 -1.26723 0.00622 0.07039 0.03954 0.10198 -1.16525 D21 0.09809 0.01896 0.14736 0.18326 0.31410 0.41219 D22 2.94825 -0.00224 0.03560 -0.03757 -0.01225 2.93600 D23 -1.64144 0.00623 0.01923 0.05616 0.07603 -1.56541 D24 -1.93819 0.01232 0.04305 0.14683 0.18187 -1.75632 D25 0.91196 -0.00887 -0.06872 -0.07400 -0.14448 0.76748 D26 2.60546 -0.00040 -0.08509 0.01973 -0.05620 2.54926 D27 2.49921 0.00533 0.02538 0.07599 0.10248 2.60169 D28 -0.93382 -0.01587 -0.08639 -0.14485 -0.22387 -1.15769 D29 0.75968 -0.00739 -0.10276 -0.05112 -0.13559 0.62409 Item Value Threshold Converged? Maximum Force 0.042472 0.000450 NO RMS Force 0.010749 0.000300 NO Maximum Displacement 1.453568 0.001800 NO RMS Displacement 0.395459 0.001200 NO Predicted change in Energy=-4.922078D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.462282 -0.554189 -0.081045 2 1 0 -5.903740 -1.345959 0.494860 3 1 0 -6.034267 -0.219448 -0.927687 4 6 0 -4.245718 -0.101077 0.208069 5 1 0 -3.786297 -0.557182 1.080389 6 6 0 -1.575893 -1.116723 -0.068357 7 1 0 -0.861751 -1.903727 0.080169 8 1 0 -2.613754 -1.415919 -0.194413 9 6 0 -1.212636 0.144868 -0.037165 10 1 0 -0.186329 0.466665 0.039097 11 6 0 -3.651164 1.187298 -0.340769 12 1 0 -3.946305 1.302159 -1.392973 13 1 0 -4.105531 2.062642 0.106509 14 6 0 -2.130703 1.309527 -0.184308 15 1 0 -1.726653 2.133578 -0.762535 16 1 0 -2.016360 1.799639 0.810414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073988 0.000000 3 H 1.075185 1.819259 0.000000 4 C 1.330009 2.093087 2.121994 0.000000 5 H 2.039084 2.334218 3.033118 1.086297 0.000000 6 C 3.926910 4.370356 4.628245 2.869828 2.553153 7 H 4.797096 5.089668 5.532404 3.836292 3.371438 8 H 2.978178 3.362142 3.697181 2.134036 1.933238 9 C 4.306983 4.950967 4.916695 3.052903 2.892323 10 H 5.375152 6.015157 5.966893 4.102381 3.884884 11 C 2.525941 3.491384 2.828884 1.521390 2.254143 12 H 2.732283 3.795786 2.625141 2.149896 3.098430 13 H 2.953600 3.873362 3.161885 2.170633 2.813153 14 C 3.818838 4.663548 4.257721 2.572364 2.797330 15 H 4.652251 5.579988 4.911165 3.504489 3.857290 16 H 4.267269 5.010597 4.820922 2.990917 2.959759 6 7 8 9 10 6 C 0.000000 7 H 1.073049 0.000000 8 H 1.087457 1.839257 0.000000 9 C 1.313218 2.081737 2.103311 0.000000 10 H 2.109397 2.465084 3.080753 1.078274 0.000000 11 C 3.112791 4.184787 2.806132 2.669317 3.559311 12 H 3.636544 4.686397 3.255793 3.263508 4.109293 13 H 4.066695 5.123952 3.796886 3.473808 4.232238 14 C 2.491576 3.464851 2.767941 1.490278 2.130943 15 H 3.327021 4.214028 3.702518 2.178381 2.407034 16 H 3.077567 3.947315 3.421457 2.025494 2.391812 11 12 13 14 15 11 C 0.000000 12 H 1.098833 0.000000 13 H 1.082929 1.688826 0.000000 14 C 1.533370 2.181131 2.133472 0.000000 15 H 2.185652 2.452664 2.533640 1.084740 0.000000 16 H 2.091117 2.971041 2.220200 1.114789 1.633894 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 -2.454125 0.500433 0.062835 2 1 0 -2.963029 1.317227 -0.413941 3 1 0 -2.995119 0.012722 0.853711 4 6 0 -1.202224 0.195235 -0.266590 5 1 0 -0.784006 0.796314 -1.068986 6 6 0 1.367786 1.396375 0.167261 7 1 0 2.010103 2.255029 0.127551 8 1 0 0.307549 1.585680 0.317671 9 6 0 1.840550 0.185340 -0.018295 10 1 0 2.891227 -0.033603 -0.122295 11 6 0 -0.497146 -1.095512 0.122595 12 1 0 -0.781850 -1.367850 1.148367 13 1 0 -0.872475 -1.943447 -0.436754 14 6 0 1.028293 -1.064072 -0.029952 15 1 0 1.502769 -1.916316 0.444616 16 1 0 1.186030 -1.412547 -1.077062 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0748878 2.3943672 1.7967488 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 221.3329022668 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= 7.80D-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\gauche_6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997329 0.008562 0.008915 -0.071987 Ang= 8.38 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=4723292. 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) = -231.657627166 A.U. after 13 cycles NFock= 13 Conv=0.70D-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 0.015140042 -0.002777547 -0.008567319 2 1 0.001276874 -0.001925090 -0.001929982 3 1 -0.000426760 0.004995776 0.002427668 4 6 -0.037382686 0.012548980 0.030142402 5 1 0.000201789 0.011386236 -0.006806553 6 6 -0.000219558 -0.012176054 0.002534799 7 1 0.000822284 -0.000964076 -0.001672676 8 1 0.020585354 0.000498198 -0.003756560 9 6 -0.003779421 -0.000999128 -0.028540847 10 1 0.000208109 -0.008824770 0.005356542 11 6 -0.001490483 -0.014056950 -0.037347996 12 1 0.005224066 -0.008663447 0.003995011 13 1 -0.000731956 -0.004520672 0.011303586 14 6 0.002779083 0.043072582 0.055181551 15 1 0.000577526 -0.011147373 -0.018717024 16 1 -0.002784263 -0.006446665 -0.003602603 ------------------------------------------------------------------- Cartesian Forces: Max 0.055181551 RMS 0.015699394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038912422 RMS 0.012161988 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= -3.84D-02 DEPred=-4.92D-02 R= 7.79D-01 TightC=F SS= 1.41D+00 RLast= 8.81D-01 DXNew= 2.4000D+00 2.6429D+00 Trust test= 7.79D-01 RLast= 8.81D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00214 0.00232 0.01316 0.01737 0.02247 Eigenvalues --- 0.02476 0.02683 0.02700 0.02733 0.02896 Eigenvalues --- 0.03632 0.05257 0.06530 0.09647 0.11652 Eigenvalues --- 0.12132 0.14148 0.14599 0.15963 0.15996 Eigenvalues --- 0.15998 0.16038 0.16636 0.16907 0.19385 Eigenvalues --- 0.21144 0.21827 0.24423 0.35412 0.37107 Eigenvalues --- 0.37195 0.37224 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37422 0.38766 0.39056 0.41450 Eigenvalues --- 0.53620 0.59044 RFO step: Lambda=-4.53762592D-02 EMin= 2.13813911D-03 Quartic linear search produced a step of -0.02589. Iteration 1 RMS(Cart)= 0.19903704 RMS(Int)= 0.01166898 Iteration 2 RMS(Cart)= 0.01767130 RMS(Int)= 0.00199554 Iteration 3 RMS(Cart)= 0.00025591 RMS(Int)= 0.00198571 Iteration 4 RMS(Cart)= 0.00000032 RMS(Int)= 0.00198571 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02954 -0.00014 -0.00011 0.00228 0.00218 2.03172 R2 2.03180 -0.00013 0.00009 -0.00196 -0.00187 2.02993 R3 2.51335 -0.01297 -0.00045 -0.00309 -0.00353 2.50982 R4 2.05280 -0.01016 0.00048 -0.03058 -0.03010 2.02270 R5 2.87501 -0.00673 -0.00271 0.02560 0.02289 2.89790 R6 2.02777 0.00102 -0.00001 0.00283 0.00282 2.03059 R7 2.05500 -0.01935 -0.00011 -0.04121 -0.04132 2.01367 R8 2.48162 0.00635 -0.00068 0.02976 0.02908 2.51071 R9 2.03764 -0.00206 0.00013 -0.00607 -0.00594 2.03170 R10 2.81622 0.02583 0.00191 0.04720 0.04911 2.86533 R11 2.07649 -0.00613 0.00047 -0.01706 -0.01659 2.05990 R12 2.04644 0.00132 -0.00018 0.00596 0.00577 2.05221 R13 2.89765 0.01897 0.00166 0.05387 0.05552 2.95317 R14 2.04986 0.00172 -0.00027 0.00849 0.00822 2.05809 R15 2.10665 -0.00633 0.00069 -0.02125 -0.02056 2.08609 A1 2.01873 0.00149 0.00010 0.00273 0.00280 2.02152 A2 2.10666 0.00144 -0.00075 0.02390 0.02312 2.12977 A3 2.15522 -0.00282 0.00064 -0.02558 -0.02497 2.13024 A4 2.00244 0.00945 -0.00084 0.07956 0.07637 2.07881 A5 2.17432 -0.00175 -0.00060 -0.00578 -0.00912 2.16520 A6 2.07142 -0.00676 -0.00031 -0.03736 -0.04079 2.03063 A7 2.03692 -0.00345 0.00000 -0.01590 -0.01678 2.02014 A8 2.11439 -0.00295 -0.00063 -0.00147 -0.00298 2.11141 A9 2.13066 0.00672 0.00063 0.02097 0.02072 2.15138 A10 2.15516 -0.02867 -0.00109 -0.08552 -0.08665 2.06851 A11 2.18711 0.03891 0.00289 0.09985 0.10272 2.28982 A12 1.93917 -0.01022 -0.00199 -0.01328 -0.01528 1.92389 A13 1.90603 -0.00544 -0.00265 0.02859 0.02444 1.93047 A14 1.95147 -0.02378 0.00086 -0.10815 -0.10504 1.84643 A15 2.00226 0.03632 0.00319 0.08073 0.08313 2.08539 A16 1.77043 0.01032 -0.00118 0.07296 0.07246 1.84289 A17 1.93447 -0.01443 -0.00258 -0.01567 -0.02123 1.91324 A18 1.88542 -0.00691 0.00117 -0.06221 -0.05953 1.82590 A19 2.16353 0.03061 0.00614 0.01939 0.01938 2.18291 A20 2.00078 -0.02352 -0.00032 -0.11862 -0.12192 1.87886 A21 1.76430 0.00226 -0.00357 0.07152 0.06589 1.83018 A22 1.95575 -0.01057 -0.00237 -0.01863 -0.02726 1.92848 A23 1.80061 -0.00868 -0.00394 0.05145 0.04383 1.84444 A24 1.67443 0.00971 -0.00024 0.06793 0.07166 1.74609 D1 -0.05196 -0.00126 0.00008 -0.00706 -0.00440 -0.05636 D2 -2.90742 -0.00408 0.00516 -0.14770 -0.14511 -3.05254 D3 -3.11291 -0.00291 0.00010 -0.02347 -0.02079 -3.13370 D4 0.31481 -0.00573 0.00518 -0.16411 -0.16151 0.15330 D5 -0.67923 0.00826 -0.00361 0.14721 0.14338 -0.53584 D6 1.26587 0.00494 -0.00605 0.19357 0.18579 1.45165 D7 -2.86272 0.00466 -0.00019 0.08449 0.08130 -2.78142 D8 2.75891 0.00288 0.00180 -0.01629 -0.01141 2.74750 D9 -1.57918 -0.00045 -0.00064 0.03006 0.03100 -1.54819 D10 0.57541 -0.00073 0.00521 -0.07901 -0.07349 0.50192 D11 0.10789 -0.00165 0.00039 -0.02877 -0.02807 0.07982 D12 -3.10284 -0.00166 -0.00205 -0.00867 -0.01101 -3.11385 D13 -3.08850 0.00554 0.00025 0.05163 0.05217 -3.03632 D14 -0.01605 0.00553 -0.00219 0.07174 0.06923 0.05319 D15 0.04287 -0.00001 0.00594 -0.05550 -0.04841 -0.00554 D16 -2.46692 0.01160 -0.00251 0.15998 0.15327 -2.31365 D17 2.03815 0.00637 -0.00046 0.08131 0.08326 2.12141 D18 3.12266 -0.00095 0.00376 -0.04072 -0.03538 3.08728 D19 0.61287 0.01066 -0.00468 0.17476 0.16630 0.77917 D20 -1.16525 0.00543 -0.00264 0.09609 0.09630 -1.06895 D21 0.41219 0.02191 -0.00813 0.29665 0.28948 0.70167 D22 2.93600 0.00601 0.00032 0.05415 0.05452 2.99052 D23 -1.56541 0.00948 -0.00197 0.14854 0.14643 -1.41897 D24 -1.75632 0.01290 -0.00471 0.20851 0.20459 -1.55173 D25 0.76748 -0.00300 0.00374 -0.03400 -0.03037 0.73711 D26 2.54926 0.00047 0.00145 0.06039 0.06154 2.61081 D27 2.60169 0.01144 -0.00265 0.16309 0.16069 2.76238 D28 -1.15769 -0.00445 0.00580 -0.07941 -0.07427 -1.23196 D29 0.62409 -0.00099 0.00351 0.01498 0.01765 0.64174 Item Value Threshold Converged? Maximum Force 0.038912 0.000450 NO RMS Force 0.012162 0.000300 NO Maximum Displacement 0.660671 0.001800 NO RMS Displacement 0.203898 0.001200 NO Predicted change in Energy=-3.319767D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.624013 -0.474778 -0.056341 2 1 0 -6.163702 -1.224239 0.494086 3 1 0 -6.067732 -0.165622 -0.984473 4 6 0 -4.447242 -0.012786 0.350754 5 1 0 -4.045594 -0.358479 1.280734 6 6 0 -1.339741 -1.178842 -0.158567 7 1 0 -0.512139 -1.857725 -0.064564 8 1 0 -2.284277 -1.626388 -0.366017 9 6 0 -1.163895 0.133317 -0.046680 10 1 0 -0.162976 0.509293 0.066056 11 6 0 -3.690642 1.132041 -0.333757 12 1 0 -3.905490 1.149061 -1.402290 13 1 0 -4.117274 2.047932 0.064353 14 6 0 -2.151947 1.281954 -0.105431 15 1 0 -1.739562 2.038536 -0.771496 16 1 0 -2.043159 1.798875 0.863888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075140 0.000000 3 H 1.074194 1.820993 0.000000 4 C 1.328139 2.105801 2.105274 0.000000 5 H 2.071884 2.419657 3.042597 1.070368 0.000000 6 C 4.342941 4.868123 4.905368 3.357924 3.172731 7 H 5.295646 5.714330 5.879971 4.365927 4.067293 8 H 3.546258 3.993926 4.102543 2.792112 2.724265 9 C 4.501392 5.208979 5.001644 3.310539 3.210620 10 H 5.550342 6.260755 6.035334 4.325338 4.159711 11 C 2.529180 3.514741 2.785304 1.533502 2.225808 12 H 2.720616 3.785276 2.564810 2.171761 3.080734 13 H 2.940901 3.883252 3.131157 2.106529 2.697320 14 C 3.891498 4.768081 4.266329 2.674478 2.863280 15 H 4.681576 5.640959 4.861762 3.577555 3.908339 16 H 4.340373 5.123949 4.844882 3.053693 2.972825 6 7 8 9 10 6 C 0.000000 7 H 1.074544 0.000000 8 H 1.065589 1.812419 0.000000 9 C 1.328609 2.095078 2.110402 0.000000 10 H 2.070031 2.396195 3.041009 1.075130 0.000000 11 C 3.301152 4.371961 3.096423 2.732090 3.604454 12 H 3.680903 4.727060 3.377175 3.222694 4.070842 13 H 4.263385 5.316745 4.128647 3.521438 4.243099 14 C 2.591913 3.542347 2.922990 1.516267 2.140658 15 H 3.299554 4.145740 3.727304 2.118162 2.350680 16 H 3.225989 4.071457 3.647359 2.091966 2.415501 11 12 13 14 15 11 C 0.000000 12 H 1.090051 0.000000 13 H 1.085985 1.733165 0.000000 14 C 1.562750 2.185044 2.116143 0.000000 15 H 2.195464 2.424935 2.520367 1.089092 0.000000 16 H 2.143180 3.004346 2.236793 1.103912 1.680502 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 -2.554558 0.601647 0.092481 2 1 0 -3.115385 1.382650 -0.388593 3 1 0 -2.974569 0.216851 1.003204 4 6 0 -1.380756 0.188840 -0.371989 5 1 0 -1.003315 0.609594 -1.280940 6 6 0 1.721450 1.358003 0.161890 7 1 0 2.538035 2.053973 0.103069 8 1 0 0.775789 1.774858 0.421578 9 6 0 1.911858 0.060736 -0.052688 10 1 0 2.914956 -0.291099 -0.213656 11 6 0 -0.595142 -0.993345 0.208423 12 1 0 -0.787170 -1.094161 1.276680 13 1 0 -1.018191 -1.882627 -0.249364 14 6 0 0.940206 -1.103258 -0.061417 15 1 0 1.376299 -1.901944 0.536951 16 1 0 1.035206 -1.543834 -1.069131 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0937404 2.0679197 1.6324167 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 215.6070450793 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= 9.37D-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\gauche_6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999187 0.019972 -0.009426 0.033724 Ang= 4.62 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=4722917. 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) = -231.675417211 A.U. after 13 cycles NFock= 13 Conv=0.62D-08 -V/T= 2.0026 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 0.016235535 -0.000895222 -0.001239534 2 1 0.001510586 0.001710789 0.000745921 3 1 -0.000600705 0.002203566 0.000372788 4 6 -0.007509607 0.006078421 -0.003643997 5 1 0.003316664 -0.001540271 0.002518218 6 6 0.002313804 0.017883113 -0.000033040 7 1 0.000624420 0.001755898 -0.001260361 8 1 -0.006599568 -0.000256259 0.001992157 9 6 -0.005655962 -0.015137021 -0.012234983 10 1 0.002504727 -0.002440762 0.005399189 11 6 0.000925640 -0.003513383 -0.010750044 12 1 0.000031521 -0.005281055 0.003656963 13 1 -0.000332479 0.001494087 -0.000992769 14 6 0.001074369 0.011305340 0.026761570 15 1 -0.006594517 -0.005169267 -0.008535956 16 1 -0.001244428 -0.008197972 -0.002756121 ------------------------------------------------------------------- Cartesian Forces: Max 0.026761570 RMS 0.007175361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022940565 RMS 0.006619093 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= -1.78D-02 DEPred=-3.32D-02 R= 5.36D-01 TightC=F SS= 1.41D+00 RLast= 6.89D-01 DXNew= 4.0363D+00 2.0673D+00 Trust test= 5.36D-01 RLast= 6.89D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00260 0.01417 0.01850 0.02278 Eigenvalues --- 0.02596 0.02686 0.02710 0.02772 0.02904 Eigenvalues --- 0.03661 0.05296 0.06257 0.10096 0.11796 Eigenvalues --- 0.12793 0.14171 0.14805 0.15982 0.15999 Eigenvalues --- 0.16029 0.16153 0.16673 0.17107 0.19429 Eigenvalues --- 0.20423 0.21978 0.24482 0.36922 0.37191 Eigenvalues --- 0.37222 0.37223 0.37230 0.37230 0.37230 Eigenvalues --- 0.37233 0.37868 0.38141 0.40433 0.48196 Eigenvalues --- 0.55164 0.57939 RFO step: Lambda=-1.53405223D-02 EMin= 2.31026030D-03 Quartic linear search produced a step of -0.04683. Iteration 1 RMS(Cart)= 0.20855325 RMS(Int)= 0.01371384 Iteration 2 RMS(Cart)= 0.02284179 RMS(Int)= 0.00233037 Iteration 3 RMS(Cart)= 0.00049290 RMS(Int)= 0.00232093 Iteration 4 RMS(Cart)= 0.00000094 RMS(Int)= 0.00232093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03172 -0.00157 -0.00010 -0.00288 -0.00298 2.02874 R2 2.02993 0.00056 0.00009 0.00139 0.00148 2.03141 R3 2.50982 -0.01620 0.00017 -0.02548 -0.02531 2.48451 R4 2.02270 0.00393 0.00141 0.00410 0.00551 2.02821 R5 2.89790 -0.01259 -0.00107 -0.05680 -0.05787 2.84003 R6 2.03059 -0.00074 -0.00013 -0.00139 -0.00152 2.02907 R7 2.01367 0.00557 0.00194 0.01243 0.01436 2.02803 R8 2.51071 -0.01872 -0.00136 -0.02836 -0.02973 2.48098 R9 2.03170 0.00204 0.00028 0.00448 0.00476 2.03646 R10 2.86533 -0.00604 -0.00230 -0.01702 -0.01932 2.84601 R11 2.05990 -0.00367 0.00078 -0.01283 -0.01205 2.04784 R12 2.05221 0.00103 -0.00027 0.00521 0.00494 2.05715 R13 2.95317 -0.01203 -0.00260 -0.05465 -0.05725 2.89592 R14 2.05809 -0.00087 -0.00039 0.00134 0.00095 2.05904 R15 2.08609 -0.00638 0.00096 -0.01909 -0.01813 2.06796 A1 2.02152 0.00162 -0.00013 0.00593 0.00535 2.02688 A2 2.12977 -0.00157 -0.00108 -0.00305 -0.00458 2.12519 A3 2.13024 0.00007 0.00117 0.00013 0.00086 2.13110 A4 2.07881 0.00237 -0.00358 0.01040 0.00626 2.08508 A5 2.16520 -0.00169 0.00043 -0.02439 -0.02450 2.14070 A6 2.03063 -0.00038 0.00191 0.02320 0.02459 2.05522 A7 2.02014 0.00274 0.00079 0.00844 0.00926 2.02941 A8 2.11141 -0.00041 0.00014 -0.00278 -0.00260 2.10881 A9 2.15138 -0.00231 -0.00097 -0.00580 -0.00673 2.14465 A10 2.06851 0.00393 0.00406 0.00151 0.00545 2.07396 A11 2.28982 -0.01400 -0.00481 -0.03812 -0.04305 2.24677 A12 1.92389 0.01012 0.00072 0.03783 0.03843 1.96232 A13 1.93047 0.00410 -0.00114 0.01488 0.01434 1.94481 A14 1.84643 0.00548 0.00492 -0.00831 -0.00368 1.84275 A15 2.08539 -0.01903 -0.00389 -0.06805 -0.07194 2.01345 A16 1.84289 -0.00149 -0.00339 0.01548 0.01138 1.85428 A17 1.91324 0.00681 0.00099 0.03648 0.03738 1.95062 A18 1.82590 0.00592 0.00279 0.01671 0.01838 1.84427 A19 2.18291 -0.02294 -0.00091 -0.11394 -0.11914 2.06376 A20 1.87886 0.01065 0.00571 -0.01463 -0.02141 1.85745 A21 1.83018 0.00653 -0.00309 0.08673 0.08721 1.91739 A22 1.92848 0.00100 0.00128 -0.04026 -0.04837 1.88011 A23 1.84444 0.00770 -0.00205 0.07023 0.07252 1.91696 A24 1.74609 0.00252 -0.00336 0.06642 0.06359 1.80969 D1 -0.05636 0.00201 0.00021 0.04602 0.04593 -0.01043 D2 -3.05254 -0.00052 0.00680 -0.03402 -0.02692 -3.07946 D3 -3.13370 -0.00051 0.00097 -0.01262 -0.01195 3.13753 D4 0.15330 -0.00304 0.00756 -0.09266 -0.08480 0.06850 D5 -0.53584 0.00007 -0.00671 0.11754 0.11115 -0.42469 D6 1.45165 0.00322 -0.00870 0.13827 0.12943 1.58108 D7 -2.78142 0.00357 -0.00381 0.11183 0.10847 -2.67295 D8 2.74750 -0.00261 0.00053 0.04035 0.04079 2.78829 D9 -1.54819 0.00054 -0.00145 0.06108 0.05906 -1.48913 D10 0.50192 0.00088 0.00344 0.03464 0.03810 0.54003 D11 0.07982 -0.00208 0.00131 -0.04201 -0.04061 0.03921 D12 -3.11385 -0.00050 0.00052 -0.00741 -0.00699 -3.12084 D13 -3.03632 -0.00346 -0.00244 -0.03533 -0.03768 -3.07401 D14 0.05319 -0.00188 -0.00324 -0.00073 -0.00406 0.04912 D15 -0.00554 -0.00346 0.00227 -0.06556 -0.06106 -0.06660 D16 -2.31365 0.00623 -0.00718 0.13948 0.13104 -2.18261 D17 2.12141 -0.00313 -0.00390 0.03577 0.03071 2.15212 D18 3.08728 -0.00206 0.00166 -0.03381 -0.02978 3.05750 D19 0.77917 0.00763 -0.00779 0.17124 0.16231 0.94149 D20 -1.06895 -0.00172 -0.00451 0.06753 0.06198 -1.00697 D21 0.70167 0.00164 -0.01356 0.25101 0.23431 0.93599 D22 2.99052 -0.00498 -0.00255 0.04975 0.04985 3.04037 D23 -1.41897 0.00201 -0.00686 0.14285 0.13604 -1.28293 D24 -1.55173 0.00617 -0.00958 0.25450 0.24232 -1.30941 D25 0.73711 -0.00045 0.00142 0.05324 0.05786 0.79497 D26 2.61081 0.00653 -0.00288 0.14634 0.14405 2.75485 D27 2.76238 0.00200 -0.00753 0.21266 0.20189 2.96428 D28 -1.23196 -0.00463 0.00348 0.01140 0.01743 -1.21453 D29 0.64174 0.00236 -0.00083 0.10450 0.10362 0.74536 Item Value Threshold Converged? Maximum Force 0.022941 0.000450 NO RMS Force 0.006619 0.000300 NO Maximum Displacement 0.580286 0.001800 NO RMS Displacement 0.210793 0.001200 NO Predicted change in Energy=-1.129900D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.398156 -0.574355 -0.043971 2 1 0 -5.932600 -1.292932 0.548100 3 1 0 -5.760658 -0.421705 -1.044405 4 6 0 -4.356680 0.074294 0.428403 5 1 0 -4.033144 -0.108350 1.435331 6 6 0 -1.567828 -1.123514 -0.263683 7 1 0 -0.816022 -1.889653 -0.236719 8 1 0 -2.561870 -1.441890 -0.513190 9 6 0 -1.258497 0.131074 -0.031358 10 1 0 -0.227769 0.386821 0.151720 11 6 0 -3.641669 1.139702 -0.354100 12 1 0 -3.785294 1.011348 -1.420516 13 1 0 -4.132804 2.074938 -0.091113 14 6 0 -2.163631 1.334347 0.000766 15 1 0 -1.745430 2.053312 -0.703092 16 1 0 -2.077333 1.838713 0.968082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073561 0.000000 3 H 1.074978 1.823369 0.000000 4 C 1.314745 2.089775 2.094357 0.000000 5 H 2.066096 2.407976 3.038352 1.073284 0.000000 6 C 3.875726 4.442851 4.322254 3.113104 3.161485 7 H 4.771071 5.210700 5.220791 4.103137 4.039637 8 H 3.002882 3.536997 3.399296 2.531156 2.782033 9 C 4.199352 4.920447 4.647717 3.132625 3.147565 10 H 5.262609 5.960184 5.718155 4.149956 4.046447 11 C 2.473745 3.461219 2.721145 1.502879 2.216517 12 H 2.647763 3.714307 2.469243 2.150129 3.077501 13 H 2.936339 3.871744 3.129201 2.079085 2.665841 14 C 3.755967 4.626802 4.136992 2.565164 2.763047 15 H 4.547689 5.504110 4.729087 3.466327 3.805163 16 H 4.227885 4.984644 4.767230 2.932551 2.799031 6 7 8 9 10 6 C 0.000000 7 H 1.073737 0.000000 8 H 1.073189 1.823435 0.000000 9 C 1.312879 2.078773 2.098846 0.000000 10 H 2.061415 2.383120 3.038802 1.077648 0.000000 11 C 3.071015 4.144279 2.802836 2.607872 3.532335 12 H 3.288320 4.316684 2.887626 3.014854 3.939282 13 H 4.103532 5.171096 3.874798 3.470420 4.261221 14 C 2.542832 3.502375 2.851357 1.506043 2.160592 15 H 3.211984 4.077779 3.594311 2.093640 2.410641 16 H 3.248327 4.116208 3.631983 2.141356 2.489041 11 12 13 14 15 11 C 0.000000 12 H 1.083673 0.000000 13 H 1.088597 1.737613 0.000000 14 C 1.532452 2.180404 2.105839 0.000000 15 H 2.133589 2.400298 2.464659 1.089596 0.000000 16 H 2.164239 3.050749 2.324362 1.094319 1.717276 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 -2.369440 0.589103 0.070136 2 1 0 -2.971224 1.270914 -0.500410 3 1 0 -2.687230 0.409178 1.081182 4 6 0 -1.302211 0.014790 -0.439513 5 1 0 -1.025544 0.221981 -1.455616 6 6 0 1.419425 1.399344 0.166398 7 1 0 2.115652 2.215364 0.118545 8 1 0 0.414731 1.648033 0.450084 9 6 0 1.806126 0.169598 -0.082274 10 1 0 2.845313 -0.014275 -0.300462 11 6 0 -0.490297 -1.001157 0.313675 12 1 0 -0.606914 -0.885896 1.384872 13 1 0 -0.924642 -1.967181 0.062310 14 6 0 0.985013 -1.092888 -0.090623 15 1 0 1.474628 -1.783374 0.595472 16 1 0 1.073526 -1.587481 -1.062774 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8988361 2.3880050 1.8405516 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 221.3292523136 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\gauche_6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999292 0.026589 -0.000810 -0.026613 Ang= 4.31 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=4723317. 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) = -231.684639243 A.U. after 13 cycles NFock= 13 Conv=0.34D-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 -0.003049468 -0.005810827 0.001100883 2 1 -0.000316279 0.000049745 -0.000063627 3 1 0.000315637 0.000148746 -0.000012020 4 6 -0.006462880 -0.002374308 -0.002259446 5 1 0.002659376 0.001322992 0.000988331 6 6 -0.002880465 -0.004126927 -0.005335911 7 1 0.000420020 0.000210960 -0.001382061 8 1 0.001037090 0.000546505 0.003409075 9 6 0.004765026 0.003342998 0.003271354 10 1 0.000264266 -0.002138108 0.003002102 11 6 -0.002953110 0.009710564 0.006177060 12 1 0.002268222 -0.004454005 0.000616519 13 1 0.000102685 0.002211040 -0.003261532 14 6 0.006746581 0.008461057 -0.004889435 15 1 -0.001477353 0.000578524 -0.000649466 16 1 -0.001439347 -0.007678954 -0.000711827 ------------------------------------------------------------------- Cartesian Forces: Max 0.009710564 RMS 0.003598462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007856599 RMS 0.002447520 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= -9.22D-03 DEPred=-1.13D-02 R= 8.16D-01 TightC=F SS= 1.41D+00 RLast= 6.16D-01 DXNew= 4.0363D+00 1.8480D+00 Trust test= 8.16D-01 RLast= 6.16D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.00340 0.01391 0.01911 0.02289 Eigenvalues --- 0.02564 0.02693 0.02754 0.02774 0.03452 Eigenvalues --- 0.04482 0.05305 0.05898 0.09519 0.10628 Eigenvalues --- 0.12646 0.13539 0.15308 0.15969 0.16000 Eigenvalues --- 0.16029 0.16241 0.16919 0.17514 0.19236 Eigenvalues --- 0.20764 0.22115 0.24781 0.36520 0.37057 Eigenvalues --- 0.37220 0.37223 0.37229 0.37230 0.37230 Eigenvalues --- 0.37244 0.37449 0.38042 0.39735 0.45405 Eigenvalues --- 0.54485 0.58523 RFO step: Lambda=-4.92905022D-03 EMin= 2.31846616D-03 Quartic linear search produced a step of 0.04841. Iteration 1 RMS(Cart)= 0.12373427 RMS(Int)= 0.00644095 Iteration 2 RMS(Cart)= 0.01001540 RMS(Int)= 0.00020881 Iteration 3 RMS(Cart)= 0.00005963 RMS(Int)= 0.00020634 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020634 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02874 0.00009 -0.00014 -0.00020 -0.00035 2.02839 R2 2.03141 -0.00007 0.00007 0.00008 0.00015 2.03156 R3 2.48451 0.00482 -0.00123 0.00762 0.00640 2.49091 R4 2.02821 0.00150 0.00027 0.00722 0.00749 2.03570 R5 2.84003 0.00786 -0.00280 0.04819 0.04539 2.88542 R6 2.02907 0.00011 -0.00007 -0.00027 -0.00035 2.02872 R7 2.02803 -0.00192 0.00070 0.00148 0.00218 2.03021 R8 2.48098 0.00414 -0.00144 0.00432 0.00288 2.48386 R9 2.03646 0.00026 0.00023 0.00138 0.00161 2.03807 R10 2.84601 0.00383 -0.00094 -0.00340 -0.00434 2.84167 R11 2.04784 -0.00038 -0.00058 -0.00036 -0.00094 2.04690 R12 2.05715 0.00107 0.00024 0.00199 0.00223 2.05938 R13 2.89592 0.00631 -0.00277 0.02859 0.02582 2.92173 R14 2.05904 0.00023 0.00005 -0.00073 -0.00068 2.05836 R15 2.06796 -0.00428 -0.00088 -0.00969 -0.01056 2.05740 A1 2.02688 0.00006 0.00026 0.00076 0.00099 2.02787 A2 2.12519 0.00055 -0.00022 -0.00035 -0.00059 2.12460 A3 2.13110 -0.00061 0.00004 -0.00042 -0.00040 2.13070 A4 2.08508 -0.00104 0.00030 -0.01522 -0.01535 2.06973 A5 2.14070 0.00769 -0.00119 0.04713 0.04552 2.18622 A6 2.05522 -0.00659 0.00119 -0.02891 -0.02815 2.02707 A7 2.02941 0.00036 0.00045 0.00656 0.00642 2.03583 A8 2.10881 0.00010 -0.00013 0.00198 0.00127 2.11008 A9 2.14465 -0.00043 -0.00033 -0.00703 -0.00794 2.13670 A10 2.07396 -0.00027 0.00026 0.00964 0.00987 2.08383 A11 2.24677 -0.00315 -0.00208 -0.03706 -0.03918 2.20759 A12 1.96232 0.00342 0.00186 0.02760 0.02943 1.99175 A13 1.94481 -0.00038 0.00069 -0.00589 -0.00553 1.93929 A14 1.84275 0.00111 -0.00018 0.02085 0.02075 1.86349 A15 2.01345 0.00031 -0.00348 -0.01328 -0.01697 1.99649 A16 1.85428 0.00043 0.00055 -0.00613 -0.00550 1.84877 A17 1.95062 -0.00217 0.00181 -0.01248 -0.01095 1.93967 A18 1.84427 0.00106 0.00089 0.02157 0.02251 1.86679 A19 2.06376 0.00033 -0.00577 -0.01858 -0.02471 2.03905 A20 1.85745 0.00043 -0.00104 0.01801 0.01628 1.87373 A21 1.91739 -0.00118 0.00422 -0.00340 0.00073 1.91812 A22 1.88011 -0.00008 -0.00234 -0.00032 -0.00305 1.87706 A23 1.91696 -0.00116 0.00351 -0.00596 -0.00241 1.91455 A24 1.80969 0.00203 0.00308 0.01595 0.01903 1.82871 D1 -0.01043 0.00053 0.00222 0.03006 0.03237 0.02195 D2 -3.07946 -0.00018 -0.00130 -0.01853 -0.01993 -3.09938 D3 3.13753 0.00043 -0.00058 0.03338 0.03290 -3.11276 D4 0.06850 -0.00028 -0.00410 -0.01521 -0.01940 0.04910 D5 -0.42469 -0.00045 0.00538 0.05610 0.06148 -0.36320 D6 1.58108 0.00049 0.00627 0.05771 0.06391 1.64499 D7 -2.67295 0.00270 0.00525 0.09098 0.09612 -2.57683 D8 2.78829 -0.00136 0.00197 0.00782 0.00992 2.79821 D9 -1.48913 -0.00042 0.00286 0.00944 0.01234 -1.47679 D10 0.54003 0.00179 0.00184 0.04270 0.04456 0.58458 D11 0.03921 -0.00120 -0.00197 -0.02543 -0.02737 0.01184 D12 -3.12084 -0.00134 -0.00034 -0.01225 -0.01263 -3.13347 D13 -3.07401 -0.00250 -0.00182 -0.09175 -0.09353 3.11564 D14 0.04912 -0.00265 -0.00020 -0.07856 -0.07879 -0.02966 D15 -0.06660 0.00184 -0.00296 0.02241 0.01948 -0.04712 D16 -2.18261 0.00139 0.00634 0.02076 0.02710 -2.15551 D17 2.15212 -0.00064 0.00149 -0.00526 -0.00386 2.14825 D18 3.05750 0.00168 -0.00144 0.03480 0.03343 3.09093 D19 0.94149 0.00123 0.00786 0.03315 0.04105 0.98253 D20 -1.00697 -0.00080 0.00300 0.00713 0.01009 -0.99689 D21 0.93599 -0.00097 0.01134 0.11768 0.12897 1.06495 D22 3.04037 -0.00025 0.00241 0.12854 0.13121 -3.11160 D23 -1.28293 0.00152 0.00659 0.14412 0.15074 -1.13220 D24 -1.30941 0.00131 0.01173 0.14942 0.16094 -1.14847 D25 0.79497 0.00203 0.00280 0.16028 0.16319 0.95816 D26 2.75485 0.00380 0.00697 0.17586 0.18271 2.93756 D27 2.96428 0.00127 0.00977 0.15054 0.16017 3.12445 D28 -1.21453 0.00199 0.00084 0.16140 0.16242 -1.05211 D29 0.74536 0.00376 0.00502 0.17698 0.18194 0.92730 Item Value Threshold Converged? Maximum Force 0.007857 0.000450 NO RMS Force 0.002448 0.000300 NO Maximum Displacement 0.409050 0.001800 NO RMS Displacement 0.123814 0.001200 NO Predicted change in Energy=-3.244076D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.363205 -0.634593 0.004577 2 1 0 -5.898192 -1.302317 0.652706 3 1 0 -5.658982 -0.638165 -1.028985 4 6 0 -4.394277 0.138548 0.452794 5 1 0 -4.125905 0.077224 1.494273 6 6 0 -1.617181 -1.084395 -0.372593 7 1 0 -0.905702 -1.888205 -0.386866 8 1 0 -2.631970 -1.334737 -0.621064 9 6 0 -1.255795 0.130795 -0.025655 10 1 0 -0.227563 0.322503 0.237319 11 6 0 -3.617542 1.152798 -0.383503 12 1 0 -3.689120 0.924010 -1.439817 13 1 0 -4.113023 2.114414 -0.251557 14 6 0 -2.144747 1.341446 0.047489 15 1 0 -1.709070 2.103897 -0.596941 16 1 0 -2.107113 1.768928 1.048076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073377 0.000000 3 H 1.075056 1.823843 0.000000 4 C 1.318131 2.092323 2.097244 0.000000 5 H 2.063199 2.398409 3.037916 1.077247 0.000000 6 C 3.791738 4.407469 4.118997 3.144697 3.335902 7 H 4.646945 5.133121 4.956671 4.121033 4.215602 8 H 2.888126 3.505959 3.132797 2.535639 2.949597 9 C 4.178224 4.905694 4.581052 3.174751 3.248166 10 H 5.229246 5.913426 5.659216 4.176335 4.103311 11 C 2.528382 3.507518 2.791358 1.526897 2.222912 12 H 2.705194 3.770303 2.547456 2.167066 3.084917 13 H 3.030775 3.959617 3.251319 2.116426 2.682952 14 C 3.776910 4.630780 4.174627 2.582949 2.759788 15 H 4.605850 5.541900 4.827771 3.489252 3.784398 16 H 4.179467 4.895012 4.766976 2.871170 2.671419 6 7 8 9 10 6 C 0.000000 7 H 1.073554 0.000000 8 H 1.074340 1.827889 0.000000 9 C 1.314402 2.080722 2.096701 0.000000 10 H 2.069394 2.395143 3.043754 1.078502 0.000000 11 C 3.001099 4.074529 2.686190 2.598152 3.544963 12 H 3.076619 4.094469 2.624854 2.924058 3.893195 13 H 4.059095 5.130904 3.771829 3.485617 4.306593 14 C 2.517836 3.486337 2.801126 1.503749 2.179420 15 H 3.197495 4.077549 3.560411 2.103557 2.462562 16 H 3.224869 4.108171 3.562898 2.135678 2.506427 11 12 13 14 15 11 C 0.000000 12 H 1.083174 0.000000 13 H 1.089778 1.734566 0.000000 14 C 1.546114 2.184358 2.135654 0.000000 15 H 2.142991 2.454215 2.428661 1.089236 0.000000 16 H 2.170352 3.066960 2.414970 1.088729 1.725318 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 -2.356372 0.597523 0.031715 2 1 0 -2.985130 1.180275 -0.614194 3 1 0 -2.597734 0.623998 1.078993 4 6 0 -1.342409 -0.103220 -0.435520 5 1 0 -1.134886 -0.068088 -1.492005 6 6 0 1.344086 1.411139 0.179768 7 1 0 1.975466 2.277289 0.119271 8 1 0 0.324137 1.577968 0.473160 9 6 0 1.801425 0.219301 -0.133303 10 1 0 2.828401 0.111324 -0.444473 11 6 0 -0.430628 -0.998961 0.399776 12 1 0 -0.469417 -0.726579 1.447425 13 1 0 -0.838271 -2.007722 0.337768 14 6 0 1.029388 -1.070798 -0.103870 15 1 0 1.568264 -1.757159 0.548017 16 1 0 1.056237 -1.541212 -1.085359 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8016330 2.4013974 1.8593238 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 221.0145443740 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= 8.77D-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\gauche_6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999714 0.019557 -0.005037 -0.012834 Ang= 2.74 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=4723338. 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) = -231.687501943 A.U. after 13 cycles NFock= 13 Conv=0.35D-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 0.001503427 0.001596463 -0.001626156 2 1 0.000341620 -0.000009615 0.000118068 3 1 -0.000384051 0.000695506 0.000018369 4 6 0.001920556 0.000308750 -0.002071698 5 1 0.000772385 0.002918411 -0.000555688 6 6 -0.001454933 -0.003700323 -0.000199097 7 1 0.000086108 -0.000203135 -0.001174953 8 1 0.003679462 0.000451274 -0.000071734 9 6 0.001608670 -0.001263752 0.002115396 10 1 -0.000910310 -0.000850113 -0.000242125 11 6 -0.006414791 0.000615395 0.007625015 12 1 0.001827791 -0.004138086 0.000284633 13 1 0.001467516 -0.000045214 -0.000120527 14 6 -0.001777887 0.007086313 -0.004931379 15 1 -0.000799586 0.000215194 -0.000114886 16 1 -0.001465977 -0.003677071 0.000946762 ------------------------------------------------------------------- Cartesian Forces: Max 0.007625015 RMS 0.002433936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008027824 RMS 0.001953013 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= -2.86D-03 DEPred=-3.24D-03 R= 8.82D-01 TightC=F SS= 1.41D+00 RLast= 5.30D-01 DXNew= 4.0363D+00 1.5906D+00 Trust test= 8.82D-01 RLast= 5.30D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00222 0.00381 0.01430 0.01866 0.02286 Eigenvalues --- 0.02512 0.02693 0.02771 0.02855 0.03485 Eigenvalues --- 0.04383 0.05040 0.05554 0.09522 0.10360 Eigenvalues --- 0.12512 0.13407 0.15107 0.15969 0.15998 Eigenvalues --- 0.16032 0.16156 0.17080 0.17130 0.19262 Eigenvalues --- 0.21004 0.23232 0.30723 0.36264 0.36979 Eigenvalues --- 0.37219 0.37223 0.37229 0.37230 0.37230 Eigenvalues --- 0.37267 0.37567 0.38206 0.39950 0.45793 Eigenvalues --- 0.54235 0.58685 RFO step: Lambda=-2.18243059D-03 EMin= 2.22034597D-03 Quartic linear search produced a step of 0.17148. Iteration 1 RMS(Cart)= 0.10033177 RMS(Int)= 0.00344634 Iteration 2 RMS(Cart)= 0.00602715 RMS(Int)= 0.00008200 Iteration 3 RMS(Cart)= 0.00001370 RMS(Int)= 0.00008175 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008175 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02839 -0.00009 -0.00006 0.00002 -0.00004 2.02835 R2 2.03156 0.00009 0.00003 0.00063 0.00066 2.03222 R3 2.49091 -0.00191 0.00110 -0.00123 -0.00014 2.49077 R4 2.03570 -0.00051 0.00128 0.00238 0.00366 2.03936 R5 2.88542 -0.00803 0.00778 -0.02574 -0.01795 2.86746 R6 2.02872 0.00022 -0.00006 0.00046 0.00040 2.02912 R7 2.03021 -0.00356 0.00037 -0.00371 -0.00334 2.02687 R8 2.48386 0.00294 0.00049 0.00505 0.00554 2.48940 R9 2.03807 -0.00108 0.00028 -0.00200 -0.00172 2.03635 R10 2.84167 0.00624 -0.00074 0.01272 0.01198 2.85365 R11 2.04690 0.00048 -0.00016 0.00408 0.00391 2.05082 R12 2.05938 -0.00072 0.00038 -0.00151 -0.00113 2.05825 R13 2.92173 -0.00225 0.00443 -0.02350 -0.01907 2.90266 R14 2.05836 -0.00010 -0.00012 -0.00022 -0.00034 2.05802 R15 2.05740 -0.00062 -0.00181 0.00117 -0.00064 2.05676 A1 2.02787 0.00033 0.00017 -0.00028 -0.00013 2.02774 A2 2.12460 -0.00023 -0.00010 -0.00141 -0.00153 2.12307 A3 2.13070 -0.00009 -0.00007 0.00175 0.00167 2.13237 A4 2.06973 0.00378 -0.00263 0.00391 0.00120 2.07093 A5 2.18622 -0.00212 0.00781 -0.00824 -0.00051 2.18571 A6 2.02707 -0.00166 -0.00483 0.00404 -0.00087 2.02620 A7 2.03583 -0.00067 0.00110 -0.00244 -0.00146 2.03437 A8 2.11008 0.00018 0.00022 0.00418 0.00428 2.11436 A9 2.13670 0.00054 -0.00136 -0.00104 -0.00252 2.13418 A10 2.08383 -0.00310 0.00169 -0.00175 -0.00006 2.08377 A11 2.20759 0.00486 -0.00672 0.00482 -0.00190 2.20569 A12 1.99175 -0.00176 0.00505 -0.00309 0.00196 1.99371 A13 1.93929 -0.00048 -0.00095 -0.00256 -0.00380 1.93549 A14 1.86349 0.00005 0.00356 0.01666 0.02023 1.88372 A15 1.99649 0.00094 -0.00291 -0.01638 -0.01942 1.97706 A16 1.84877 0.00152 -0.00094 0.01272 0.01177 1.86054 A17 1.93967 -0.00133 -0.00188 -0.00139 -0.00349 1.93618 A18 1.86679 -0.00056 0.00386 -0.00593 -0.00192 1.86486 A19 2.03905 0.00393 -0.00424 -0.00284 -0.00724 2.03182 A20 1.87373 -0.00122 0.00279 0.01521 0.01799 1.89172 A21 1.91812 -0.00122 0.00012 -0.00544 -0.00559 1.91253 A22 1.87706 -0.00055 -0.00052 0.00574 0.00526 1.88232 A23 1.91455 -0.00276 -0.00041 -0.01489 -0.01548 1.89907 A24 1.82871 0.00171 0.00326 0.00425 0.00754 1.83625 D1 0.02195 -0.00050 0.00555 -0.01864 -0.01308 0.00887 D2 -3.09938 0.00013 -0.00342 -0.00066 -0.00409 -3.10348 D3 -3.11276 -0.00097 0.00564 -0.03031 -0.02466 -3.13741 D4 0.04910 -0.00034 -0.00333 -0.01233 -0.01567 0.03343 D5 -0.36320 -0.00122 0.01054 -0.06557 -0.05501 -0.41821 D6 1.64499 0.00037 0.01096 -0.04232 -0.03129 1.61370 D7 -2.57683 0.00026 0.01648 -0.04801 -0.03163 -2.60846 D8 2.79821 -0.00065 0.00170 -0.04799 -0.04626 2.75195 D9 -1.47679 0.00094 0.00212 -0.02473 -0.02253 -1.49932 D10 0.58458 0.00082 0.00764 -0.03042 -0.02288 0.56171 D11 0.01184 -0.00057 -0.00469 -0.01671 -0.02140 -0.00956 D12 -3.13347 -0.00136 -0.00217 -0.02135 -0.02352 3.12620 D13 3.11564 0.00112 -0.01604 0.00617 -0.00986 3.10579 D14 -0.02966 0.00033 -0.01351 0.00154 -0.01198 -0.04164 D15 -0.04712 0.00191 0.00334 0.02444 0.02775 -0.01938 D16 -2.15551 0.00096 0.00465 0.00706 0.01172 -2.14379 D17 2.14825 0.00020 -0.00066 -0.00328 -0.00394 2.14431 D18 3.09093 0.00116 0.00573 0.02001 0.02572 3.11665 D19 0.98253 0.00021 0.00704 0.00263 0.00969 0.99223 D20 -0.99689 -0.00055 0.00173 -0.00770 -0.00596 -1.00285 D21 1.06495 0.00020 0.02212 0.10984 0.13205 1.19701 D22 -3.11160 0.00081 0.02250 0.13223 0.15479 -2.95681 D23 -1.13220 0.00115 0.02585 0.13280 0.15861 -0.97358 D24 -1.14847 0.00123 0.02760 0.12801 0.15561 -0.99287 D25 0.95816 0.00184 0.02798 0.15041 0.17835 1.13650 D26 2.93756 0.00218 0.03133 0.15097 0.18217 3.11973 D27 3.12445 0.00043 0.02747 0.11696 0.14451 -3.01423 D28 -1.05211 0.00104 0.02785 0.13936 0.16725 -0.88486 D29 0.92730 0.00138 0.03120 0.13993 0.17107 1.09837 Item Value Threshold Converged? Maximum Force 0.008028 0.000450 NO RMS Force 0.001953 0.000300 NO Maximum Displacement 0.280043 0.001800 NO RMS Displacement 0.100705 0.001200 NO Predicted change in Energy=-1.334899D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.389891 -0.603399 0.059225 2 1 0 -5.947251 -1.216005 0.741980 3 1 0 -5.676272 -0.664754 -0.975530 4 6 0 -4.414618 0.181162 0.472245 5 1 0 -4.171997 0.195460 1.523706 6 6 0 -1.565906 -1.072920 -0.458572 7 1 0 -0.837541 -1.860624 -0.503050 8 1 0 -2.561719 -1.322408 -0.769256 9 6 0 -1.246676 0.125993 -0.015778 10 1 0 -0.239134 0.316422 0.315584 11 6 0 -3.607132 1.113374 -0.411743 12 1 0 -3.620368 0.776643 -1.443341 13 1 0 -4.088685 2.090207 -0.397054 14 6 0 -2.166585 1.319724 0.079790 15 1 0 -1.731330 2.135757 -0.495266 16 1 0 -2.194278 1.677519 1.107315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073355 0.000000 3 H 1.075405 1.824047 0.000000 4 C 1.318058 2.091362 2.098427 0.000000 5 H 2.065465 2.398928 3.041216 1.079185 0.000000 6 C 3.887341 4.545105 4.162806 3.248739 3.511400 7 H 4.756118 5.298563 5.006662 4.232679 4.410649 8 H 3.033465 3.709040 3.189906 2.689848 3.186628 9 C 4.207597 4.946773 4.600840 3.205787 3.306410 10 H 5.238519 5.925601 5.673813 4.180611 4.116018 11 C 2.519395 3.497605 2.785846 1.517396 2.215312 12 H 2.700635 3.763064 2.554058 2.157522 3.073343 13 H 3.026027 3.960139 3.231854 2.122821 2.699320 14 C 3.753469 4.600202 4.167705 2.550294 2.714874 15 H 4.603857 5.526217 4.861695 3.457825 3.714547 16 H 4.063622 4.752974 4.684952 2.751783 2.506243 6 7 8 9 10 6 C 0.000000 7 H 1.073765 0.000000 8 H 1.072573 1.825742 0.000000 9 C 1.317333 2.086018 2.096410 0.000000 10 H 2.071211 2.401621 3.042539 1.077592 0.000000 11 C 2.991434 4.064927 2.674647 2.589105 3.536601 12 H 2.934530 3.947588 2.445637 2.845294 3.839058 13 H 4.046427 5.117640 3.757140 3.475705 4.298047 14 C 2.524954 3.495808 2.803190 1.510086 2.185699 15 H 3.213147 4.095116 3.567004 2.122251 2.488796 16 H 3.226727 4.117337 3.557540 2.136942 2.510380 11 12 13 14 15 11 C 0.000000 12 H 1.085245 0.000000 13 H 1.089180 1.743413 0.000000 14 C 1.536021 2.174478 2.124969 0.000000 15 H 2.137960 2.512867 2.359839 1.089057 0.000000 16 H 2.149873 3.057966 2.454021 1.088389 1.729904 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 -2.366044 0.631626 -0.006092 2 1 0 -3.009893 1.145063 -0.694519 3 1 0 -2.582939 0.768125 1.038332 4 6 0 -1.371175 -0.125683 -0.423219 5 1 0 -1.202183 -0.219586 -1.484946 6 6 0 1.444230 1.379136 0.179539 7 1 0 2.118969 2.210776 0.101594 8 1 0 0.457962 1.594089 0.542145 9 6 0 1.812114 0.167076 -0.182314 10 1 0 2.804616 0.009691 -0.571383 11 6 0 -0.442709 -0.923413 0.473481 12 1 0 -0.406601 -0.496726 1.470673 13 1 0 -0.856933 -1.925262 0.578498 14 6 0 0.970635 -1.084506 -0.106061 15 1 0 1.499193 -1.817324 0.501925 16 1 0 0.895500 -1.534270 -1.094321 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8937764 2.3399339 1.8484019 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 220.8016027359 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= 8.69D-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\gauche_6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999720 0.018860 -0.004929 0.013406 Ang= 2.71 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=4723289. 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) = -231.688715019 A.U. after 11 cycles NFock= 11 Conv=0.88D-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 0.001155634 0.001150114 -0.000842300 2 1 0.000181358 -0.000067355 -0.000013690 3 1 0.000382660 0.000160978 0.000098078 4 6 -0.001651894 -0.002012365 0.000306193 5 1 0.000741903 0.001838657 -0.002091465 6 6 0.000074939 0.001006596 0.000816964 7 1 -0.000212594 0.000031510 0.000076747 8 1 0.001499554 0.000014345 -0.000447860 9 6 -0.000515344 -0.001629209 0.000447460 10 1 -0.000231026 -0.000536876 -0.000842840 11 6 -0.005243796 0.000957577 0.002145586 12 1 0.000747608 -0.001284188 0.001405380 13 1 -0.000300495 -0.000879508 0.000103667 14 6 0.001897635 0.004781620 -0.001643305 15 1 0.001208959 -0.001489573 -0.000127523 16 1 0.000264901 -0.002042323 0.000608907 ------------------------------------------------------------------- Cartesian Forces: Max 0.005243796 RMS 0.001462549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003401815 RMS 0.001033003 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 -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -1.21D-03 DEPred=-1.33D-03 R= 9.09D-01 TightC=F SS= 1.41D+00 RLast= 4.99D-01 DXNew= 4.0363D+00 1.4961D+00 Trust test= 9.09D-01 RLast= 4.99D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00279 0.00485 0.01436 0.01810 0.02286 Eigenvalues --- 0.02467 0.02693 0.02766 0.02866 0.03335 Eigenvalues --- 0.04157 0.04859 0.05513 0.09443 0.10397 Eigenvalues --- 0.12500 0.13343 0.14952 0.15964 0.15995 Eigenvalues --- 0.16018 0.16098 0.17012 0.17542 0.19491 Eigenvalues --- 0.21032 0.23408 0.28442 0.36196 0.37050 Eigenvalues --- 0.37215 0.37224 0.37229 0.37230 0.37261 Eigenvalues --- 0.37266 0.37340 0.37980 0.39780 0.43580 Eigenvalues --- 0.54385 0.58479 RFO step: Lambda=-7.38401278D-04 EMin= 2.79141420D-03 Quartic linear search produced a step of 0.07502. Iteration 1 RMS(Cart)= 0.04883094 RMS(Int)= 0.00117767 Iteration 2 RMS(Cart)= 0.00168409 RMS(Int)= 0.00008969 Iteration 3 RMS(Cart)= 0.00000135 RMS(Int)= 0.00008968 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008968 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02835 -0.00006 0.00000 -0.00058 -0.00058 2.02777 R2 2.03222 -0.00021 0.00005 -0.00009 -0.00004 2.03218 R3 2.49077 -0.00178 -0.00001 -0.00638 -0.00639 2.48438 R4 2.03936 -0.00185 0.00027 -0.00305 -0.00278 2.03658 R5 2.86746 -0.00257 -0.00135 -0.01765 -0.01900 2.84847 R6 2.02912 -0.00017 0.00003 -0.00045 -0.00042 2.02871 R7 2.02687 -0.00127 -0.00025 -0.00495 -0.00520 2.02167 R8 2.48940 -0.00144 0.00042 -0.00242 -0.00201 2.48739 R9 2.03635 -0.00057 -0.00013 -0.00188 -0.00201 2.03435 R10 2.85365 0.00125 0.00090 0.01064 0.01154 2.86519 R11 2.05082 -0.00095 0.00029 -0.00122 -0.00093 2.04988 R12 2.05825 -0.00065 -0.00008 -0.00247 -0.00255 2.05570 R13 2.90266 0.00340 -0.00143 0.01959 0.01816 2.92082 R14 2.05802 -0.00057 -0.00003 -0.00245 -0.00248 2.05554 R15 2.05676 -0.00010 -0.00005 -0.00021 -0.00026 2.05650 A1 2.02774 0.00029 -0.00001 0.00288 0.00286 2.03060 A2 2.12307 0.00015 -0.00011 -0.00116 -0.00128 2.12180 A3 2.13237 -0.00044 0.00012 -0.00171 -0.00158 2.13078 A4 2.07093 0.00277 0.00009 0.01294 0.01303 2.08396 A5 2.18571 -0.00115 -0.00004 0.00189 0.00185 2.18756 A6 2.02620 -0.00162 -0.00007 -0.01492 -0.01499 2.01121 A7 2.03437 -0.00042 -0.00011 -0.00201 -0.00214 2.03223 A8 2.11436 -0.00022 0.00032 -0.00095 -0.00065 2.11371 A9 2.13418 0.00066 -0.00019 0.00319 0.00298 2.13716 A10 2.08377 -0.00156 0.00000 -0.01166 -0.01166 2.07210 A11 2.20569 0.00183 -0.00014 0.00902 0.00888 2.21457 A12 1.99371 -0.00028 0.00015 0.00261 0.00275 1.99646 A13 1.93549 -0.00079 -0.00029 -0.01881 -0.01944 1.91604 A14 1.88372 -0.00078 0.00152 0.00848 0.00987 1.89359 A15 1.97706 0.00155 -0.00146 0.00145 -0.00034 1.97673 A16 1.86054 0.00068 0.00088 0.01233 0.01344 1.87398 A17 1.93618 -0.00141 -0.00026 -0.02133 -0.02185 1.91433 A18 1.86486 0.00079 -0.00014 0.02137 0.02119 1.88605 A19 2.03182 0.00031 -0.00054 -0.00284 -0.00349 2.02833 A20 1.89172 -0.00133 0.00135 -0.00475 -0.00337 1.88835 A21 1.91253 -0.00094 -0.00042 -0.01456 -0.01513 1.89739 A22 1.88232 0.00133 0.00039 0.01047 0.01088 1.89320 A23 1.89907 0.00001 -0.00116 -0.00714 -0.00848 1.89059 A24 1.83625 0.00071 0.00057 0.02212 0.02271 1.85896 D1 0.00887 -0.00017 -0.00098 -0.00309 -0.00410 0.00478 D2 -3.10348 -0.00012 -0.00031 0.00113 0.00084 -3.10264 D3 -3.13741 0.00007 -0.00185 -0.00041 -0.00228 -3.13969 D4 0.03343 0.00013 -0.00118 0.00382 0.00266 0.03609 D5 -0.41821 -0.00009 -0.00413 0.05448 0.05046 -0.36775 D6 1.61370 -0.00017 -0.00235 0.06394 0.06156 1.67526 D7 -2.60846 0.00123 -0.00237 0.09692 0.09451 -2.51395 D8 2.75195 -0.00011 -0.00347 0.05819 0.05481 2.80676 D9 -1.49932 -0.00018 -0.00169 0.06765 0.06591 -1.43341 D10 0.56171 0.00121 -0.00172 0.10064 0.09885 0.66056 D11 -0.00956 0.00024 -0.00161 0.00149 -0.00013 -0.00969 D12 3.12620 -0.00005 -0.00176 -0.00397 -0.00572 3.12048 D13 3.10579 0.00079 -0.00074 0.01225 0.01150 3.11729 D14 -0.04164 0.00050 -0.00090 0.00679 0.00591 -0.03573 D15 -0.01938 0.00076 0.00208 0.01755 0.01960 0.00022 D16 -2.14379 -0.00015 0.00088 0.00950 0.01038 -2.13342 D17 2.14431 0.00023 -0.00030 -0.00648 -0.00671 2.13760 D18 3.11665 0.00049 0.00193 0.01229 0.01417 3.13081 D19 0.99223 -0.00043 0.00073 0.00424 0.00495 0.99718 D20 -1.00285 -0.00005 -0.00045 -0.01174 -0.01214 -1.01499 D21 1.19701 -0.00052 0.00991 -0.02940 -0.01943 1.17757 D22 -2.95681 -0.00101 0.01161 -0.02936 -0.01772 -2.97453 D23 -0.97358 0.00050 0.01190 -0.00170 0.01021 -0.96337 D24 -0.99287 0.00047 0.01167 0.01171 0.02329 -0.96957 D25 1.13650 -0.00002 0.01338 0.01175 0.02501 1.16151 D26 3.11973 0.00149 0.01367 0.03941 0.05293 -3.11052 D27 -3.01423 -0.00006 0.01084 -0.00407 0.00688 -3.00734 D28 -0.88486 -0.00055 0.01255 -0.00403 0.00860 -0.87626 D29 1.09837 0.00097 0.01283 0.02363 0.03652 1.13489 Item Value Threshold Converged? Maximum Force 0.003402 0.000450 NO RMS Force 0.001033 0.000300 NO Maximum Displacement 0.193252 0.001800 NO RMS Displacement 0.049035 0.001200 NO Predicted change in Energy=-3.908907D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.340164 -0.628057 0.056517 2 1 0 -5.899425 -1.239016 0.738710 3 1 0 -5.574008 -0.741052 -0.987036 4 6 0 -4.422647 0.213169 0.479451 5 1 0 -4.221991 0.290227 1.535513 6 6 0 -1.596555 -1.078079 -0.470881 7 1 0 -0.876070 -1.872447 -0.519659 8 1 0 -2.588471 -1.314127 -0.794768 9 6 0 -1.265837 0.113156 -0.019047 10 1 0 -0.255044 0.278449 0.312456 11 6 0 -3.622649 1.143394 -0.396203 12 1 0 -3.627733 0.780400 -1.418405 13 1 0 -4.105187 2.118345 -0.395359 14 6 0 -2.164984 1.329706 0.082831 15 1 0 -1.713414 2.134926 -0.492407 16 1 0 -2.185206 1.663156 1.118541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073048 0.000000 3 H 1.075385 1.825394 0.000000 4 C 1.314675 2.087326 2.094458 0.000000 5 H 2.069054 2.405674 3.042160 1.077714 0.000000 6 C 3.807266 4.472550 4.024940 3.249193 3.576421 7 H 4.669970 5.217166 4.854803 4.233938 4.482865 8 H 2.960944 3.649605 3.046114 2.705637 3.266886 9 C 4.141889 4.885971 4.497445 3.197492 3.344676 10 H 5.171625 5.860327 5.569510 4.171459 4.151226 11 C 2.508556 3.485343 2.776333 1.507344 2.195138 12 H 2.662999 3.727167 2.507764 2.134361 3.052711 13 H 3.045010 3.972063 3.268588 2.120323 2.661565 14 C 3.730321 4.579800 4.129661 2.549707 2.724349 15 H 4.592244 5.515598 4.839431 3.460867 3.715956 16 H 4.041201 4.728879 4.658073 2.741722 2.491444 6 7 8 9 10 6 C 0.000000 7 H 1.073545 0.000000 8 H 1.069823 1.822011 0.000000 9 C 1.316270 2.084502 2.094813 0.000000 10 H 2.062386 2.388398 3.034325 1.076531 0.000000 11 C 3.007586 4.080960 2.695883 2.599654 3.548393 12 H 2.911603 3.926448 2.419924 2.825239 3.823986 13 H 4.063996 5.135083 3.773833 3.496328 4.325486 14 C 2.535180 3.504009 2.817689 1.516193 2.192200 15 H 3.215201 4.094011 3.571150 2.124135 2.494225 16 H 3.222908 4.110720 3.561964 2.131161 2.508528 11 12 13 14 15 11 C 0.000000 12 H 1.084752 0.000000 13 H 1.087830 1.750623 0.000000 14 C 1.545630 2.166814 2.148257 0.000000 15 H 2.153501 2.521276 2.393798 1.087747 0.000000 16 H 2.151939 3.048973 2.487050 1.088252 1.743648 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 -2.315092 0.665313 -0.008894 2 1 0 -2.962630 1.168996 -0.700580 3 1 0 -2.478539 0.870628 1.033979 4 6 0 -1.377003 -0.159085 -0.419658 5 1 0 -1.249902 -0.331959 -1.475796 6 6 0 1.418691 1.387614 0.171161 7 1 0 2.086087 2.224010 0.084421 8 1 0 0.439742 1.596535 0.548694 9 6 0 1.794163 0.178002 -0.187206 10 1 0 2.786604 0.039675 -0.580709 11 6 0 -0.454339 -0.945728 0.475870 12 1 0 -0.408445 -0.480830 1.454875 13 1 0 -0.869367 -1.942454 0.608773 14 6 0 0.973309 -1.093618 -0.097648 15 1 0 1.518806 -1.807526 0.515508 16 1 0 0.899265 -1.532060 -1.090915 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7588982 2.3960934 1.8684487 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 221.1154241877 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= 8.85D-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\gauche_6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.004885 -0.000862 0.000340 Ang= 0.57 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=4723350. 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) = -231.688957227 A.U. after 11 cycles NFock= 11 Conv=0.37D-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 -0.001560013 -0.001343273 -0.001020545 2 1 -0.000100439 -0.000398966 -0.000181507 3 1 0.000095278 0.000123925 0.000170535 4 6 -0.000159820 0.000971246 0.004922162 5 1 -0.000519074 0.000040039 -0.000374704 6 6 0.000346975 0.000781217 -0.000307486 7 1 0.000003890 -0.000099048 0.000389844 8 1 -0.000364993 -0.000496281 -0.000479422 9 6 -0.001393309 0.000250151 -0.000481646 10 1 0.000189157 0.000947119 0.000071569 11 6 0.003072228 -0.002019995 -0.003782620 12 1 -0.000345283 0.001330542 -0.000420558 13 1 0.001085213 -0.000018124 0.000339594 14 6 -0.001749748 -0.000140609 0.000675171 15 1 0.000205711 -0.000353482 0.000685681 16 1 0.001194227 0.000425540 -0.000206069 ------------------------------------------------------------------- Cartesian Forces: Max 0.004922162 RMS 0.001232585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003608117 RMS 0.000794633 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 Update second derivatives using D2CorX and points 10 11 12 DE= -2.42D-04 DEPred=-3.91D-04 R= 6.20D-01 TightC=F SS= 1.41D+00 RLast= 2.09D-01 DXNew= 4.0363D+00 6.2826D-01 Trust test= 6.20D-01 RLast= 2.09D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.00393 0.01450 0.01804 0.02264 Eigenvalues --- 0.02612 0.02693 0.02774 0.02851 0.03981 Eigenvalues --- 0.04662 0.05341 0.05869 0.09459 0.10261 Eigenvalues --- 0.12503 0.13302 0.15257 0.15821 0.15988 Eigenvalues --- 0.16015 0.16250 0.16811 0.18764 0.19451 Eigenvalues --- 0.21240 0.23446 0.29723 0.36644 0.36891 Eigenvalues --- 0.37099 0.37228 0.37230 0.37233 0.37260 Eigenvalues --- 0.37288 0.37510 0.37895 0.39632 0.43409 Eigenvalues --- 0.54506 0.59965 RFO step: Lambda=-3.12556249D-04 EMin= 2.31841311D-03 Quartic linear search produced a step of -0.26275. Iteration 1 RMS(Cart)= 0.04861935 RMS(Int)= 0.00134426 Iteration 2 RMS(Cart)= 0.00170314 RMS(Int)= 0.00002400 Iteration 3 RMS(Cart)= 0.00000136 RMS(Int)= 0.00002398 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002398 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02777 0.00016 0.00015 0.00052 0.00068 2.02844 R2 2.03218 -0.00020 0.00001 -0.00071 -0.00070 2.03148 R3 2.48438 0.00246 0.00168 0.00236 0.00404 2.48842 R4 2.03658 -0.00046 0.00073 -0.00332 -0.00259 2.03400 R5 2.84847 0.00361 0.00499 0.00575 0.01074 2.85920 R6 2.02871 0.00006 0.00011 -0.00005 0.00006 2.02877 R7 2.02167 0.00059 0.00137 -0.00088 0.00048 2.02215 R8 2.48739 -0.00003 0.00053 0.00076 0.00129 2.48868 R9 2.03435 0.00035 0.00053 -0.00105 -0.00052 2.03382 R10 2.86519 -0.00178 -0.00303 -0.00103 -0.00406 2.86113 R11 2.04988 -0.00005 0.00024 0.00025 0.00049 2.05038 R12 2.05570 -0.00050 0.00067 -0.00265 -0.00198 2.05373 R13 2.92082 -0.00121 -0.00477 -0.00330 -0.00807 2.91274 R14 2.05554 -0.00054 0.00065 -0.00196 -0.00131 2.05423 R15 2.05650 -0.00009 0.00007 0.00132 0.00139 2.05789 A1 2.03060 -0.00016 -0.00075 -0.00046 -0.00123 2.02937 A2 2.12180 0.00055 0.00034 0.00345 0.00376 2.12556 A3 2.13078 -0.00039 0.00042 -0.00296 -0.00256 2.12822 A4 2.08396 0.00033 -0.00342 0.00814 0.00471 2.08866 A5 2.18756 -0.00118 -0.00049 -0.00990 -0.01039 2.17717 A6 2.01121 0.00085 0.00394 0.00153 0.00546 2.01667 A7 2.03223 -0.00025 0.00056 -0.00338 -0.00281 2.02942 A8 2.11371 -0.00043 0.00017 -0.00007 0.00011 2.11382 A9 2.13716 0.00068 -0.00078 0.00350 0.00272 2.13987 A10 2.07210 0.00034 0.00306 0.00201 0.00507 2.07717 A11 2.21457 0.00109 -0.00233 0.00291 0.00057 2.21514 A12 1.99646 -0.00143 -0.00072 -0.00498 -0.00571 1.99075 A13 1.91604 0.00064 0.00511 0.00567 0.01085 1.92689 A14 1.89359 -0.00020 -0.00259 0.00313 0.00048 1.89407 A15 1.97673 0.00068 0.00009 -0.00480 -0.00468 1.97205 A16 1.87398 -0.00012 -0.00353 0.00177 -0.00180 1.87218 A17 1.91433 0.00013 0.00574 0.00201 0.00781 1.92214 A18 1.88605 -0.00121 -0.00557 -0.00766 -0.01324 1.87281 A19 2.02833 0.00011 0.00092 -0.00936 -0.00840 2.01993 A20 1.88835 -0.00056 0.00089 -0.00125 -0.00034 1.88801 A21 1.89739 -0.00025 0.00398 -0.00910 -0.00507 1.89232 A22 1.89320 0.00031 -0.00286 0.01738 0.01450 1.90770 A23 1.89059 0.00080 0.00223 0.00616 0.00839 1.89899 A24 1.85896 -0.00046 -0.00597 -0.00349 -0.00954 1.84942 D1 0.00478 -0.00019 0.00108 -0.01718 -0.01610 -0.01132 D2 -3.10264 -0.00021 -0.00022 -0.00857 -0.00880 -3.11143 D3 -3.13969 -0.00002 0.00060 -0.00545 -0.00484 3.13866 D4 0.03609 -0.00004 -0.00070 0.00316 0.00246 0.03854 D5 -0.36775 0.00050 -0.01326 0.07588 0.06259 -0.30516 D6 1.67526 0.00060 -0.01618 0.08297 0.06682 1.74208 D7 -2.51395 -0.00062 -0.02483 0.07244 0.04761 -2.46634 D8 2.80676 0.00049 -0.01440 0.08404 0.06962 2.87638 D9 -1.43341 0.00060 -0.01732 0.09114 0.07384 -1.35957 D10 0.66056 -0.00063 -0.02597 0.08060 0.05464 0.71520 D11 -0.00969 0.00041 0.00003 0.01740 0.01745 0.00776 D12 3.12048 0.00026 0.00150 0.00977 0.01126 3.13174 D13 3.11729 0.00026 -0.00302 0.02155 0.01854 3.13583 D14 -0.03573 0.00011 -0.00155 0.01392 0.01235 -0.02338 D15 0.00022 -0.00008 -0.00515 0.01221 0.00705 0.00727 D16 -2.13342 -0.00012 -0.00273 -0.00313 -0.00586 -2.13928 D17 2.13760 0.00085 0.00176 0.00640 0.00815 2.14576 D18 3.13081 -0.00022 -0.00372 0.00490 0.00118 3.13200 D19 0.99718 -0.00025 -0.00130 -0.01044 -0.01173 0.98545 D20 -1.01499 0.00072 0.00319 -0.00091 0.00229 -1.01270 D21 1.17757 0.00116 0.00511 0.05180 0.05687 1.23444 D22 -2.97453 0.00074 0.00466 0.05732 0.06192 -2.91261 D23 -0.96337 0.00078 -0.00268 0.06554 0.06286 -0.90051 D24 -0.96957 -0.00025 -0.00612 0.04634 0.04023 -0.92935 D25 1.16151 -0.00067 -0.00657 0.05186 0.04528 1.20679 D26 -3.11052 -0.00063 -0.01391 0.06008 0.04622 -3.06430 D27 -3.00734 0.00050 -0.00181 0.04746 0.04565 -2.96169 D28 -0.87626 0.00008 -0.00226 0.05298 0.05070 -0.82556 D29 1.13489 0.00012 -0.00960 0.06120 0.05165 1.18654 Item Value Threshold Converged? Maximum Force 0.003608 0.000450 NO RMS Force 0.000795 0.000300 NO Maximum Displacement 0.188558 0.001800 NO RMS Displacement 0.048724 0.001200 NO Predicted change in Energy=-2.001627D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.324444 -0.638234 0.078102 2 1 0 -5.903856 -1.229146 0.761699 3 1 0 -5.499919 -0.812083 -0.968148 4 6 0 -4.441683 0.243428 0.499296 5 1 0 -4.297363 0.390008 1.555802 6 6 0 -1.600308 -1.072558 -0.509507 7 1 0 -0.883513 -1.870324 -0.557885 8 1 0 -2.584479 -1.297811 -0.864098 9 6 0 -1.273689 0.107236 -0.023949 10 1 0 -0.267391 0.269058 0.321736 11 6 0 -3.617304 1.136408 -0.401944 12 1 0 -3.617518 0.753068 -1.416982 13 1 0 -4.078370 2.120182 -0.428541 14 6 0 -2.170002 1.321668 0.094822 15 1 0 -1.705489 2.140395 -0.448866 16 1 0 -2.194057 1.630857 1.138718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073406 0.000000 3 H 1.075013 1.824685 0.000000 4 C 1.316814 2.091716 2.094602 0.000000 5 H 2.072625 2.415176 3.043269 1.076345 0.000000 6 C 3.795142 4.490101 3.935119 3.289820 3.698473 7 H 4.652353 5.230321 4.753882 4.271552 4.607727 8 H 2.971563 3.696782 2.957456 2.771907 3.411542 9 C 4.120043 4.882787 4.426926 3.213802 3.423182 10 H 5.143571 5.848754 5.496546 4.178146 4.216423 11 C 2.508809 3.489732 2.767931 1.513026 2.202808 12 H 2.661690 3.728695 2.488892 2.147348 3.071066 13 H 3.068916 3.995881 3.303052 2.124872 2.641794 14 C 3.713758 4.570891 4.095259 2.546908 2.743742 15 H 4.592963 5.517750 4.835750 3.461828 3.714884 16 H 4.009115 4.699401 4.619044 2.717655 2.477411 6 7 8 9 10 6 C 0.000000 7 H 1.073577 0.000000 8 H 1.070077 1.820665 0.000000 9 C 1.316951 2.085203 2.097183 0.000000 10 H 2.065809 2.393803 3.038121 1.076253 0.000000 11 C 2.993221 4.066739 2.684350 2.587394 3.535241 12 H 2.868023 3.885231 2.361982 2.801995 3.805359 13 H 4.042392 5.113510 3.755542 3.475900 4.302690 14 C 2.534182 3.502840 2.820104 1.514043 2.186185 15 H 3.215246 4.095534 3.572997 2.121495 2.482712 16 H 3.221433 4.105393 3.569425 2.126097 2.496797 11 12 13 14 15 11 C 0.000000 12 H 1.085012 0.000000 13 H 1.086785 1.748829 0.000000 14 C 1.541358 2.168908 2.133871 0.000000 15 H 2.159914 2.552995 2.373054 1.087053 0.000000 16 H 2.154937 3.054237 2.499275 1.088988 1.737455 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 -2.296836 0.686354 -0.021866 2 1 0 -2.968647 1.155955 -0.714935 3 1 0 -2.392648 0.980848 1.007574 4 6 0 -1.399732 -0.194285 -0.413881 5 1 0 -1.337491 -0.464665 -1.453852 6 6 0 1.429255 1.383349 0.161283 7 1 0 2.096003 2.216931 0.046583 8 1 0 0.466862 1.600047 0.575900 9 6 0 1.786589 0.170449 -0.206884 10 1 0 2.767761 0.018860 -0.622387 11 6 0 -0.446719 -0.923143 0.507955 12 1 0 -0.384100 -0.415938 1.465072 13 1 0 -0.841075 -1.918349 0.695438 14 6 0 0.961497 -1.094074 -0.094949 15 1 0 1.521393 -1.812898 0.497920 16 1 0 0.867614 -1.532696 -1.087265 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7314075 2.4008810 1.8749120 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 221.1194517410 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= 8.89D-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\gauche_6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999938 0.010323 -0.003511 0.002259 Ang= 1.28 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=4723350. 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) = -231.689072345 A.U. after 11 cycles NFock= 11 Conv=0.33D-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 0.000788999 -0.000560828 0.000779819 2 1 -0.000168144 0.000260927 -0.000072116 3 1 -0.000053588 0.000149752 -0.000006750 4 6 -0.001847384 0.000530570 -0.001778481 5 1 0.000327306 -0.000008491 0.000126863 6 6 0.001106485 0.001373197 0.000266229 7 1 0.000214487 0.000145943 -0.000121128 8 1 -0.000458837 -0.000388502 0.000386422 9 6 -0.000410499 -0.000509397 -0.001124090 10 1 0.000466154 -0.000352186 0.000684260 11 6 0.000900516 0.000352425 -0.000075461 12 1 -0.000382442 0.000614608 0.000647456 13 1 -0.001046743 0.000129064 0.000069859 14 6 0.001077337 -0.001597126 0.001584893 15 1 -0.000502112 -0.000226743 -0.000850809 16 1 -0.000011535 0.000086788 -0.000516964 ------------------------------------------------------------------- Cartesian Forces: Max 0.001847384 RMS 0.000728216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003011494 RMS 0.000651926 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 11 12 13 DE= -1.15D-04 DEPred=-2.00D-04 R= 5.75D-01 TightC=F SS= 1.41D+00 RLast= 2.26D-01 DXNew= 4.0363D+00 6.7751D-01 Trust test= 5.75D-01 RLast= 2.26D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00225 0.00485 0.01474 0.01800 0.02273 Eigenvalues --- 0.02682 0.02773 0.02789 0.03125 0.03995 Eigenvalues --- 0.04616 0.05357 0.05859 0.09555 0.10063 Eigenvalues --- 0.12415 0.13551 0.14725 0.15732 0.15991 Eigenvalues --- 0.16022 0.16249 0.16623 0.18689 0.19945 Eigenvalues --- 0.21749 0.23457 0.29864 0.35923 0.36671 Eigenvalues --- 0.37114 0.37228 0.37230 0.37242 0.37258 Eigenvalues --- 0.37286 0.37465 0.39339 0.39440 0.45810 Eigenvalues --- 0.54409 0.60435 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 RFO step: Lambda=-5.13473486D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.71636 0.28364 Iteration 1 RMS(Cart)= 0.01419727 RMS(Int)= 0.00008713 Iteration 2 RMS(Cart)= 0.00015009 RMS(Int)= 0.00000786 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000786 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02844 -0.00010 -0.00019 0.00001 -0.00018 2.02826 R2 2.03148 -0.00001 0.00020 -0.00032 -0.00012 2.03136 R3 2.48842 -0.00050 -0.00115 0.00042 -0.00073 2.48769 R4 2.03400 0.00017 0.00073 -0.00087 -0.00014 2.03386 R5 2.85920 -0.00027 -0.00305 0.00270 -0.00034 2.85886 R6 2.02877 0.00004 -0.00002 0.00012 0.00010 2.02887 R7 2.02215 0.00038 -0.00014 0.00041 0.00027 2.02242 R8 2.48868 -0.00142 -0.00037 -0.00153 -0.00190 2.48678 R9 2.03382 0.00060 0.00015 0.00095 0.00110 2.03492 R10 2.86113 0.00032 0.00115 -0.00029 0.00087 2.86199 R11 2.05038 -0.00082 -0.00014 -0.00151 -0.00165 2.04872 R12 2.05373 0.00056 0.00056 0.00009 0.00065 2.05437 R13 2.91274 0.00131 0.00229 0.00021 0.00250 2.91524 R14 2.05423 0.00004 0.00037 -0.00063 -0.00026 2.05397 R15 2.05789 -0.00047 -0.00039 -0.00075 -0.00114 2.05675 A1 2.02937 0.00004 0.00035 0.00015 0.00049 2.02986 A2 2.12556 0.00007 -0.00107 0.00183 0.00075 2.12631 A3 2.12822 -0.00010 0.00073 -0.00193 -0.00121 2.12701 A4 2.08866 -0.00029 -0.00134 0.00345 0.00211 2.09077 A5 2.17717 0.00098 0.00295 -0.00088 0.00206 2.17923 A6 2.01667 -0.00069 -0.00155 -0.00236 -0.00392 2.01275 A7 2.02942 0.00003 0.00080 -0.00075 0.00003 2.02945 A8 2.11382 -0.00035 -0.00003 -0.00187 -0.00191 2.11191 A9 2.13987 0.00031 -0.00077 0.00253 0.00175 2.14162 A10 2.07717 -0.00084 -0.00144 -0.00193 -0.00337 2.07380 A11 2.21514 0.00112 -0.00016 0.00484 0.00468 2.21982 A12 1.99075 -0.00028 0.00162 -0.00290 -0.00128 1.98948 A13 1.92689 -0.00035 -0.00308 0.00231 -0.00076 1.92613 A14 1.89407 -0.00099 -0.00014 -0.00388 -0.00399 1.89008 A15 1.97205 0.00118 0.00133 0.00222 0.00357 1.97561 A16 1.87218 -0.00006 0.00051 -0.00128 -0.00078 1.87140 A17 1.92214 -0.00021 -0.00221 0.00172 -0.00049 1.92165 A18 1.87281 0.00038 0.00376 -0.00152 0.00225 1.87506 A19 2.01993 0.00301 0.00238 0.00589 0.00826 2.02819 A20 1.88801 -0.00078 0.00010 -0.00358 -0.00348 1.88453 A21 1.89232 -0.00077 0.00144 -0.00331 -0.00189 1.89043 A22 1.90770 -0.00158 -0.00411 -0.00265 -0.00675 1.90095 A23 1.89899 -0.00066 -0.00238 0.00308 0.00070 1.89968 A24 1.84942 0.00062 0.00270 0.00011 0.00283 1.85225 D1 -0.01132 0.00035 0.00457 0.00639 0.01097 -0.00036 D2 -3.11143 0.00017 0.00250 0.00002 0.00251 -3.10892 D3 3.13866 -0.00003 0.00137 -0.00099 0.00039 3.13905 D4 0.03854 -0.00022 -0.00070 -0.00735 -0.00806 0.03048 D5 -0.30516 0.00054 -0.01775 0.03400 0.01624 -0.28892 D6 1.74208 -0.00032 -0.01895 0.03148 0.01253 1.75461 D7 -2.46634 0.00022 -0.01350 0.02836 0.01485 -2.45149 D8 2.87638 0.00035 -0.01975 0.02775 0.00801 2.88438 D9 -1.35957 -0.00051 -0.02094 0.02523 0.00429 -1.35528 D10 0.71520 0.00003 -0.01550 0.02211 0.00661 0.72181 D11 0.00776 -0.00025 -0.00495 -0.00121 -0.00616 0.00159 D12 3.13174 -0.00011 -0.00319 -0.00044 -0.00363 3.12811 D13 3.13583 -0.00057 -0.00526 -0.00980 -0.01506 3.12077 D14 -0.02338 -0.00043 -0.00350 -0.00902 -0.01252 -0.03590 D15 0.00727 -0.00045 -0.00200 -0.00356 -0.00555 0.00172 D16 -2.13928 0.00013 0.00166 -0.00139 0.00027 -2.13900 D17 2.14576 0.00020 -0.00231 0.00202 -0.00029 2.14547 D18 3.13200 -0.00032 -0.00034 -0.00281 -0.00315 3.12885 D19 0.98545 0.00026 0.00333 -0.00064 0.00268 0.98813 D20 -1.01270 0.00033 -0.00065 0.00277 0.00212 -1.01058 D21 1.23444 0.00036 -0.01613 0.00164 -0.01448 1.21997 D22 -2.91261 0.00024 -0.01756 -0.00096 -0.01852 -2.93113 D23 -0.90051 -0.00024 -0.01783 -0.00059 -0.01843 -0.91894 D24 -0.92935 0.00012 -0.01141 -0.00431 -0.01571 -0.94505 D25 1.20679 0.00000 -0.01284 -0.00691 -0.01975 1.18704 D26 -3.06430 -0.00048 -0.01311 -0.00654 -0.01966 -3.08396 D27 -2.96169 0.00010 -0.01295 -0.00284 -0.01579 -2.97749 D28 -0.82556 -0.00002 -0.01438 -0.00545 -0.01983 -0.84539 D29 1.18654 -0.00051 -0.01465 -0.00508 -0.01974 1.16680 Item Value Threshold Converged? Maximum Force 0.003011 0.000450 NO RMS Force 0.000652 0.000300 NO Maximum Displacement 0.052135 0.001800 NO RMS Displacement 0.014223 0.001200 NO Predicted change in Energy=-6.052892D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.323511 -0.640323 0.070612 2 1 0 -5.903568 -1.235106 0.750140 3 1 0 -5.500469 -0.804888 -0.976823 4 6 0 -4.445791 0.243401 0.496782 5 1 0 -4.297046 0.382615 1.553597 6 6 0 -1.596420 -1.078960 -0.500794 7 1 0 -0.873530 -1.871221 -0.550150 8 1 0 -2.584279 -1.317291 -0.836509 9 6 0 -1.272696 0.105497 -0.027526 10 1 0 -0.264012 0.271244 0.311085 11 6 0 -3.622376 1.144624 -0.396799 12 1 0 -3.631362 0.775349 -1.416068 13 1 0 -4.083768 2.128930 -0.406957 14 6 0 -2.169330 1.320317 0.090695 15 1 0 -1.707555 2.133268 -0.463617 16 1 0 -2.183673 1.634695 1.132587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073308 0.000000 3 H 1.074949 1.824823 0.000000 4 C 1.316428 2.091719 2.093506 0.000000 5 H 2.073470 2.417329 3.043257 1.076273 0.000000 6 C 3.796066 4.487843 3.942501 3.295862 3.694605 7 H 4.658625 5.234184 4.767356 4.281208 4.607167 8 H 2.963874 3.679931 2.964188 2.771038 3.396448 9 C 4.120071 4.883334 4.427643 3.219075 3.423951 10 H 5.146583 5.853755 5.498841 4.185993 4.221564 11 C 2.509656 3.490332 2.768439 1.512845 2.199973 12 H 2.660398 3.727909 2.486694 2.145987 3.068597 13 H 3.071449 3.995908 3.307427 2.122033 2.634175 14 C 3.713943 4.572700 4.092991 2.550868 2.747097 15 H 4.588394 5.515947 4.825178 3.462932 3.720135 16 H 4.020210 4.713772 4.626263 2.730774 2.492248 6 7 8 9 10 6 C 0.000000 7 H 1.073631 0.000000 8 H 1.070220 1.820852 0.000000 9 C 1.315947 2.083238 2.097386 0.000000 10 H 2.063374 2.388178 3.037113 1.076835 0.000000 11 C 3.009923 4.083502 2.707770 2.595601 3.541540 12 H 2.901237 3.919156 2.410687 2.817810 3.817882 13 H 4.060328 5.131018 3.782780 3.484304 4.307798 14 C 2.536654 3.503668 2.826458 1.514502 2.186175 15 H 3.214365 4.091335 3.579673 2.119229 2.480144 16 H 3.221292 4.103599 3.571001 2.124662 2.493785 11 12 13 14 15 11 C 0.000000 12 H 1.084138 0.000000 13 H 1.087127 1.747901 0.000000 14 C 1.542680 2.169069 2.136958 0.000000 15 H 2.156020 2.540107 2.376893 1.086917 0.000000 16 H 2.156167 3.054492 2.494960 1.088383 1.738715 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 -2.293470 0.694459 -0.016279 2 1 0 -2.963358 1.173319 -0.704707 3 1 0 -2.391419 0.974999 1.016784 4 6 0 -1.402968 -0.189249 -0.415088 5 1 0 -1.335397 -0.447194 -1.457807 6 6 0 1.435194 1.384276 0.160725 7 1 0 2.110588 2.211806 0.052458 8 1 0 0.466460 1.611707 0.554679 9 6 0 1.788845 0.169071 -0.199726 10 1 0 2.773674 0.014295 -0.606827 11 6 0 -0.454570 -0.933988 0.498480 12 1 0 -0.400156 -0.445495 1.464796 13 1 0 -0.853289 -1.931696 0.664150 14 6 0 0.960333 -1.094380 -0.094973 15 1 0 1.515210 -1.810539 0.505541 16 1 0 0.877505 -1.532337 -1.087903 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7133827 2.3990271 1.8690413 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 220.9719322370 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= 8.93D-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\gauche_6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002233 0.000532 0.001152 Ang= -0.29 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=4723350. 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) = -231.689138260 A.U. after 10 cycles NFock= 10 Conv=0.40D-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 -0.000106623 0.000035993 0.000458229 2 1 0.000052738 0.000019103 -0.000016147 3 1 0.000019856 -0.000084679 -0.000052833 4 6 -0.000149709 0.000321006 -0.001021028 5 1 -0.000170999 -0.000075162 0.000341346 6 6 0.000237646 0.000033852 0.000308929 7 1 0.000089441 0.000013041 -0.000065824 8 1 -0.000338119 0.000039456 -0.000214571 9 6 -0.000231899 0.000421835 -0.000614800 10 1 0.000186321 0.000096184 0.000185492 11 6 0.000695455 -0.000385130 0.000067190 12 1 -0.000204613 0.000176514 0.000006958 13 1 -0.000298766 0.000239218 0.000039797 14 6 0.000581312 -0.001399441 0.001211624 15 1 -0.000234010 0.000104684 -0.000407164 16 1 -0.000128030 0.000443526 -0.000227198 ------------------------------------------------------------------- Cartesian Forces: Max 0.001399441 RMS 0.000400249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000554481 RMS 0.000218724 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 11 12 13 14 DE= -6.59D-05 DEPred=-6.05D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 6.82D-02 DXNew= 4.0363D+00 2.0463D-01 Trust test= 1.09D+00 RLast= 6.82D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00210 0.00481 0.01497 0.01793 0.02274 Eigenvalues --- 0.02682 0.02768 0.02801 0.03304 0.03887 Eigenvalues --- 0.04542 0.05411 0.05626 0.09533 0.10721 Eigenvalues --- 0.12495 0.13603 0.15566 0.15947 0.16002 Eigenvalues --- 0.16065 0.16310 0.16672 0.19393 0.20036 Eigenvalues --- 0.22204 0.23546 0.29781 0.32375 0.37033 Eigenvalues --- 0.37133 0.37218 0.37231 0.37237 0.37247 Eigenvalues --- 0.37277 0.37520 0.37683 0.39360 0.44477 Eigenvalues --- 0.54540 0.60258 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 RFO step: Lambda=-8.15586459D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.12656 -0.11067 -0.01589 Iteration 1 RMS(Cart)= 0.00822990 RMS(Int)= 0.00004950 Iteration 2 RMS(Cart)= 0.00006441 RMS(Int)= 0.00000301 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000301 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02826 -0.00005 -0.00001 -0.00011 -0.00012 2.02814 R2 2.03136 0.00006 -0.00003 0.00005 0.00002 2.03138 R3 2.48769 -0.00008 -0.00003 0.00013 0.00010 2.48779 R4 2.03386 0.00030 -0.00006 0.00042 0.00036 2.03422 R5 2.85886 -0.00011 0.00013 -0.00039 -0.00026 2.85860 R6 2.02887 0.00005 0.00001 0.00016 0.00017 2.02904 R7 2.02242 0.00037 0.00004 0.00101 0.00105 2.02348 R8 2.48678 -0.00009 -0.00022 -0.00001 -0.00023 2.48655 R9 2.03492 0.00025 0.00013 0.00068 0.00081 2.03574 R10 2.86199 -0.00049 0.00005 -0.00226 -0.00221 2.85978 R11 2.04872 -0.00006 -0.00020 -0.00067 -0.00087 2.04785 R12 2.05437 0.00034 0.00005 0.00099 0.00104 2.05541 R13 2.91524 0.00018 0.00019 0.00047 0.00065 2.91590 R14 2.05397 0.00019 -0.00005 0.00052 0.00046 2.05444 R15 2.05675 -0.00009 -0.00012 -0.00081 -0.00093 2.05582 A1 2.02986 -0.00001 0.00004 0.00007 0.00011 2.02996 A2 2.12631 -0.00005 0.00015 0.00023 0.00038 2.12670 A3 2.12701 0.00006 -0.00019 -0.00029 -0.00049 2.12652 A4 2.09077 -0.00051 0.00034 -0.00101 -0.00067 2.09010 A5 2.17923 0.00055 0.00010 0.00273 0.00282 2.18206 A6 2.01275 -0.00004 -0.00041 -0.00178 -0.00219 2.01056 A7 2.02945 0.00009 -0.00004 0.00061 0.00056 2.03002 A8 2.11191 0.00000 -0.00024 0.00019 -0.00005 2.11185 A9 2.14162 -0.00009 0.00026 -0.00068 -0.00042 2.14120 A10 2.07380 0.00012 -0.00035 0.00124 0.00089 2.07469 A11 2.21982 -0.00006 0.00060 -0.00156 -0.00096 2.21886 A12 1.98948 -0.00006 -0.00025 0.00033 0.00007 1.98955 A13 1.92613 -0.00013 0.00008 0.00021 0.00029 1.92641 A14 1.89008 -0.00036 -0.00050 -0.00256 -0.00306 1.88702 A15 1.97561 0.00055 0.00038 0.00133 0.00171 1.97732 A16 1.87140 -0.00001 -0.00013 -0.00068 -0.00081 1.87059 A17 1.92165 -0.00004 0.00006 0.00111 0.00117 1.92282 A18 1.87506 -0.00004 0.00007 0.00040 0.00048 1.87554 A19 2.02819 0.00049 0.00091 0.00030 0.00120 2.02940 A20 1.88453 -0.00013 -0.00045 -0.00201 -0.00246 1.88207 A21 1.89043 0.00026 -0.00032 0.00471 0.00438 1.89482 A22 1.90095 -0.00049 -0.00062 -0.00407 -0.00469 1.89626 A23 1.89968 -0.00022 0.00022 0.00141 0.00161 1.90130 A24 1.85225 0.00007 0.00021 -0.00040 -0.00019 1.85207 D1 -0.00036 -0.00003 0.00113 -0.00235 -0.00121 -0.00157 D2 -3.10892 -0.00001 0.00018 0.00003 0.00020 -3.10872 D3 3.13905 0.00006 -0.00003 0.00085 0.00083 3.13988 D4 0.03048 0.00007 -0.00098 0.00323 0.00224 0.03273 D5 -0.28892 0.00021 0.00305 0.01393 0.01698 -0.27194 D6 1.75461 -0.00009 0.00265 0.01173 0.01438 1.76898 D7 -2.45149 -0.00004 0.00264 0.01133 0.01396 -2.43752 D8 2.88438 0.00023 0.00212 0.01620 0.01832 2.90270 D9 -1.35528 -0.00006 0.00172 0.01400 0.01571 -1.33956 D10 0.72181 -0.00001 0.00171 0.01360 0.01530 0.73711 D11 0.00159 -0.00008 -0.00050 -0.00343 -0.00394 -0.00235 D12 3.12811 -0.00007 -0.00028 -0.00353 -0.00381 3.12430 D13 3.12077 0.00011 -0.00161 0.00324 0.00163 3.12240 D14 -0.03590 0.00011 -0.00139 0.00315 0.00176 -0.03414 D15 0.00172 -0.00016 -0.00059 -0.00228 -0.00287 -0.00115 D16 -2.13900 0.00025 -0.00006 0.00446 0.00440 -2.13460 D17 2.14547 0.00010 0.00009 0.00356 0.00366 2.14913 D18 3.12885 -0.00015 -0.00038 -0.00235 -0.00274 3.12611 D19 0.98813 0.00025 0.00015 0.00438 0.00454 0.99267 D20 -1.01058 0.00010 0.00030 0.00349 0.00379 -1.00679 D21 1.21997 0.00039 -0.00093 0.00646 0.00554 1.22550 D22 -2.93113 0.00017 -0.00136 0.00077 -0.00058 -2.93171 D23 -0.91894 -0.00012 -0.00133 -0.00113 -0.00247 -0.92140 D24 -0.94505 0.00019 -0.00135 0.00436 0.00301 -0.94204 D25 1.18704 -0.00002 -0.00178 -0.00133 -0.00311 1.18393 D26 -3.08396 -0.00032 -0.00175 -0.00324 -0.00499 -3.08895 D27 -2.97749 0.00024 -0.00127 0.00435 0.00308 -2.97441 D28 -0.84539 0.00003 -0.00170 -0.00134 -0.00304 -0.84843 D29 1.16680 -0.00026 -0.00168 -0.00324 -0.00492 1.16187 Item Value Threshold Converged? Maximum Force 0.000554 0.000450 NO RMS Force 0.000219 0.000300 YES Maximum Displacement 0.030991 0.001800 NO RMS Displacement 0.008235 0.001200 NO Predicted change in Energy=-1.342421D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.320654 -0.643881 0.071746 2 1 0 -5.904455 -1.234386 0.751695 3 1 0 -5.485667 -0.820858 -0.975629 4 6 0 -4.450630 0.248040 0.496781 5 1 0 -4.313398 0.399015 1.553735 6 6 0 -1.597651 -1.079018 -0.503475 7 1 0 -0.874457 -1.870703 -0.559197 8 1 0 -2.586504 -1.314947 -0.839738 9 6 0 -1.272267 0.103874 -0.027772 10 1 0 -0.262764 0.268907 0.310119 11 6 0 -3.621448 1.145553 -0.394966 12 1 0 -3.631516 0.777951 -1.414340 13 1 0 -4.081335 2.131177 -0.404374 14 6 0 -2.168168 1.317396 0.094298 15 1 0 -1.707320 2.128942 -0.463316 16 1 0 -2.181151 1.635091 1.134687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073243 0.000000 3 H 1.074962 1.824839 0.000000 4 C 1.316480 2.091931 2.093284 0.000000 5 H 2.073280 2.417174 3.043023 1.076465 0.000000 6 C 3.792225 4.488669 3.925079 3.301679 3.713755 7 H 4.655303 5.236813 4.747509 4.288727 4.630596 8 H 2.959174 3.680754 2.944102 2.775641 3.412997 9 C 4.118067 4.884227 4.416594 3.224583 3.440458 10 H 5.145120 5.855216 5.488120 4.192076 4.239239 11 C 2.511413 3.491571 2.771148 1.512708 2.198534 12 H 2.661437 3.729271 2.487275 2.145726 3.068881 13 H 3.076288 3.998410 3.318583 2.120063 2.624582 14 C 3.712854 4.572046 4.089337 2.552479 2.752343 15 H 4.585959 5.513998 4.820756 3.461984 3.721933 16 H 4.022442 4.716310 4.626548 2.735210 2.499993 6 7 8 9 10 6 C 0.000000 7 H 1.073722 0.000000 8 H 1.070778 1.821722 0.000000 9 C 1.315827 2.083176 2.097513 0.000000 10 H 2.064161 2.389103 3.038180 1.077266 0.000000 11 C 3.009359 4.082981 2.706103 2.595877 3.542091 12 H 2.900796 3.917654 2.408826 2.818334 3.818557 13 H 4.060032 5.130602 3.781512 3.484630 4.308136 14 C 2.534880 3.502102 2.824298 1.513332 2.185514 15 H 3.210085 4.086565 3.574217 2.116570 2.478845 16 H 3.223419 4.106980 3.572869 2.126501 2.495312 11 12 13 14 15 11 C 0.000000 12 H 1.083678 0.000000 13 H 1.087676 1.747453 0.000000 14 C 1.543027 2.169879 2.138018 0.000000 15 H 2.153047 2.536169 2.374747 1.087162 0.000000 16 H 2.157299 3.055452 2.495097 1.087892 1.738395 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 -2.290413 0.699071 -0.017825 2 1 0 -2.964187 1.171499 -0.706804 3 1 0 -2.376062 0.996082 1.011735 4 6 0 -1.407893 -0.194890 -0.411667 5 1 0 -1.352244 -0.468678 -1.451244 6 6 0 1.435299 1.384061 0.157774 7 1 0 2.111956 2.211045 0.052358 8 1 0 0.466283 1.611057 0.552804 9 6 0 1.789227 0.168750 -0.201605 10 1 0 2.774402 0.012830 -0.608573 11 6 0 -0.453694 -0.933334 0.500743 12 1 0 -0.399021 -0.443268 1.465732 13 1 0 -0.851333 -1.931556 0.669489 14 6 0 0.960389 -1.092994 -0.095754 15 1 0 1.514696 -1.805669 0.509852 16 1 0 0.878017 -1.537330 -1.085345 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7090779 2.3994125 1.8684747 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 220.9552376389 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= 8.93D-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\gauche_6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001385 -0.000450 0.000217 Ang= 0.17 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=4723350. 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) = -231.689153654 A.U. after 9 cycles NFock= 9 Conv=0.98D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000213762 0.000137708 0.000157675 2 1 0.000036099 0.000049263 0.000028083 3 1 -0.000082476 -0.000051500 -0.000056654 4 6 0.000018097 0.000275412 -0.000439172 5 1 -0.000199951 -0.000168562 0.000293773 6 6 0.000168707 -0.000103998 -0.000258939 7 1 -0.000055514 -0.000021665 0.000071684 8 1 0.000065075 0.000038530 0.000058717 9 6 -0.000014991 0.000045740 -0.000026534 10 1 -0.000092561 -0.000022770 0.000030197 11 6 -0.000065302 -0.000234423 0.000427476 12 1 -0.000024764 0.000003224 -0.000270334 13 1 0.000081719 0.000056886 -0.000012826 14 6 0.000191887 -0.000421484 0.000052588 15 1 -0.000119852 0.000211272 -0.000131299 16 1 -0.000119934 0.000206366 0.000075564 ------------------------------------------------------------------- Cartesian Forces: Max 0.000439172 RMS 0.000167677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000349351 RMS 0.000126262 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 11 12 13 14 15 DE= -1.54D-05 DEPred=-1.34D-05 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 4.30D-02 DXNew= 4.0363D+00 1.2899D-01 Trust test= 1.15D+00 RLast= 4.30D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00182 0.00489 0.01495 0.01738 0.02275 Eigenvalues --- 0.02722 0.02797 0.02883 0.03247 0.04225 Eigenvalues --- 0.04669 0.05070 0.05458 0.09877 0.10533 Eigenvalues --- 0.12727 0.13598 0.15625 0.15913 0.15986 Eigenvalues --- 0.16163 0.16220 0.17041 0.18801 0.20450 Eigenvalues --- 0.22323 0.23734 0.29063 0.30130 0.37034 Eigenvalues --- 0.37118 0.37200 0.37233 0.37244 0.37269 Eigenvalues --- 0.37282 0.37608 0.38010 0.39940 0.44317 Eigenvalues --- 0.55216 0.60806 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 RFO step: Lambda=-2.38090200D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.13361 -0.03261 -0.05742 -0.04358 Iteration 1 RMS(Cart)= 0.00563182 RMS(Int)= 0.00002026 Iteration 2 RMS(Cart)= 0.00003045 RMS(Int)= 0.00000166 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02814 -0.00003 -0.00001 -0.00009 -0.00009 2.02804 R2 2.03138 0.00008 -0.00004 0.00020 0.00016 2.03154 R3 2.48779 -0.00024 0.00012 -0.00040 -0.00028 2.48751 R4 2.03422 0.00024 -0.00008 0.00068 0.00060 2.03483 R5 2.85860 -0.00015 0.00040 -0.00126 -0.00087 2.85774 R6 2.02904 -0.00003 0.00004 -0.00007 -0.00004 2.02901 R7 2.02348 -0.00009 0.00019 -0.00004 0.00014 2.02362 R8 2.48655 0.00008 -0.00017 0.00011 -0.00006 2.48650 R9 2.03574 -0.00008 0.00020 -0.00018 0.00002 2.03576 R10 2.85978 0.00010 -0.00038 -0.00009 -0.00048 2.85930 R11 2.04785 0.00025 -0.00026 0.00062 0.00036 2.04821 R12 2.05541 0.00002 0.00012 0.00016 0.00028 2.05569 R13 2.91590 -0.00003 -0.00001 -0.00012 -0.00013 2.91576 R14 2.05444 0.00017 -0.00002 0.00056 0.00054 2.05498 R15 2.05582 0.00013 -0.00018 0.00030 0.00012 2.05593 A1 2.02996 -0.00001 0.00001 -0.00009 -0.00008 2.02988 A2 2.12670 -0.00013 0.00029 -0.00076 -0.00047 2.12622 A3 2.12652 0.00015 -0.00030 0.00085 0.00055 2.12708 A4 2.09010 -0.00035 0.00033 -0.00180 -0.00147 2.08863 A5 2.18206 0.00007 0.00013 0.00037 0.00050 2.18256 A6 2.01056 0.00028 -0.00045 0.00147 0.00102 2.01158 A7 2.03002 0.00000 -0.00004 0.00009 0.00004 2.03006 A8 2.11185 0.00005 -0.00020 0.00051 0.00032 2.11217 A9 2.14120 -0.00006 0.00024 -0.00066 -0.00042 2.14078 A10 2.07469 -0.00010 0.00000 0.00013 0.00013 2.07482 A11 2.21886 0.00022 0.00037 0.00011 0.00048 2.21934 A12 1.98955 -0.00012 -0.00037 -0.00024 -0.00060 1.98894 A13 1.92641 -0.00001 0.00043 0.00013 0.00056 1.92697 A14 1.88702 -0.00006 -0.00079 0.00057 -0.00022 1.88680 A15 1.97732 0.00025 0.00038 0.00060 0.00098 1.97830 A16 1.87059 0.00001 -0.00027 -0.00043 -0.00069 1.86990 A17 1.92282 -0.00005 0.00045 -0.00006 0.00038 1.92320 A18 1.87554 -0.00016 -0.00029 -0.00089 -0.00118 1.87436 A19 2.02940 0.00033 0.00063 0.00098 0.00160 2.03100 A20 1.88207 -0.00002 -0.00069 0.00099 0.00029 1.88236 A21 1.89482 0.00008 0.00017 0.00112 0.00129 1.89611 A22 1.89626 -0.00022 -0.00068 -0.00117 -0.00184 1.89441 A23 1.90130 -0.00023 0.00065 -0.00137 -0.00072 1.90058 A24 1.85207 0.00003 -0.00015 -0.00068 -0.00083 1.85123 D1 -0.00157 0.00001 0.00024 0.00065 0.00090 -0.00067 D2 -3.10872 0.00001 -0.00010 -0.00093 -0.00103 -3.10975 D3 3.13988 -0.00002 -0.00006 0.00021 0.00015 3.14003 D4 0.03273 -0.00002 -0.00041 -0.00137 -0.00177 0.03095 D5 -0.27194 0.00005 0.00664 0.00623 0.01287 -0.25907 D6 1.76898 0.00002 0.00610 0.00612 0.01222 1.78121 D7 -2.43752 -0.00006 0.00544 0.00576 0.01120 -2.42632 D8 2.90270 0.00006 0.00629 0.00477 0.01106 2.91376 D9 -1.33956 0.00003 0.00575 0.00466 0.01041 -1.32915 D10 0.73711 -0.00005 0.00509 0.00430 0.00940 0.74651 D11 -0.00235 0.00008 -0.00039 0.00240 0.00201 -0.00034 D12 3.12430 0.00007 -0.00038 0.00265 0.00226 3.12656 D13 3.12240 -0.00002 -0.00050 -0.00147 -0.00197 3.12043 D14 -0.03414 -0.00003 -0.00049 -0.00122 -0.00171 -0.03585 D15 -0.00115 0.00004 -0.00064 0.00204 0.00140 0.00025 D16 -2.13460 0.00011 0.00036 0.00212 0.00248 -2.13212 D17 2.14913 0.00004 0.00082 0.00183 0.00265 2.15178 D18 3.12611 0.00003 -0.00063 0.00228 0.00165 3.12776 D19 0.99267 0.00010 0.00037 0.00236 0.00273 0.99539 D20 -1.00679 0.00003 0.00082 0.00208 0.00290 -1.00389 D21 1.22550 0.00012 0.00176 0.00219 0.00395 1.22945 D22 -2.93171 0.00016 0.00075 0.00325 0.00400 -2.92771 D23 -0.92140 -0.00004 0.00055 0.00109 0.00164 -0.91976 D24 -0.94204 -0.00001 0.00057 0.00162 0.00219 -0.93985 D25 1.18393 0.00003 -0.00044 0.00268 0.00224 1.18617 D26 -3.08895 -0.00017 -0.00064 0.00052 -0.00012 -3.08907 D27 -2.97441 0.00010 0.00081 0.00267 0.00347 -2.97093 D28 -0.84843 0.00014 -0.00020 0.00373 0.00353 -0.84491 D29 1.16187 -0.00006 -0.00040 0.00157 0.00117 1.16304 Item Value Threshold Converged? Maximum Force 0.000349 0.000450 YES RMS Force 0.000126 0.000300 YES Maximum Displacement 0.022163 0.001800 NO RMS Displacement 0.005637 0.001200 NO Predicted change in Energy=-3.880329D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.318066 -0.645370 0.073229 2 1 0 -5.903816 -1.233139 0.753796 3 1 0 -5.476412 -0.830205 -0.973905 4 6 0 -4.454376 0.252741 0.497686 5 1 0 -4.325126 0.409929 1.555066 6 6 0 -1.596375 -1.079527 -0.508072 7 1 0 -0.873505 -1.871539 -0.562988 8 1 0 -2.585189 -1.315129 -0.844925 9 6 0 -1.272279 0.102255 -0.028827 10 1 0 -0.263448 0.266951 0.311258 11 6 0 -3.621800 1.146418 -0.393975 12 1 0 -3.633022 0.779054 -1.413623 13 1 0 -4.078272 2.133786 -0.403952 14 6 0 -2.168246 1.315202 0.095315 15 1 0 -1.708069 2.127965 -0.461637 16 1 0 -2.181382 1.632759 1.135809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073195 0.000000 3 H 1.075047 1.824824 0.000000 4 C 1.316331 2.091484 2.093540 0.000000 5 H 2.072541 2.415361 3.042875 1.076785 0.000000 6 C 3.791752 4.491097 3.915846 3.309782 3.731099 7 H 4.654287 5.238846 4.737086 4.296537 4.648111 8 H 2.959764 3.684552 2.934444 2.784723 3.429747 9 C 4.115550 4.883330 4.408785 3.228870 3.453006 10 H 5.141804 5.853193 5.479999 4.195097 4.250262 11 C 2.511195 3.491027 2.771812 1.512250 2.199055 12 H 2.660656 3.728691 2.486192 2.145864 3.070566 13 H 3.080341 4.001147 3.326391 2.119608 2.621140 14 C 3.710215 4.569696 4.085335 2.552865 2.757268 15 H 4.583618 5.511678 4.818049 3.461065 3.723940 16 H 4.019669 4.713366 4.623235 2.734621 2.503343 6 7 8 9 10 6 C 0.000000 7 H 1.073704 0.000000 8 H 1.070855 1.821796 0.000000 9 C 1.315798 2.083318 2.097314 0.000000 10 H 2.064219 2.389480 3.038127 1.077275 0.000000 11 C 3.011676 4.085309 2.708714 2.596893 3.542505 12 H 2.902116 3.919714 2.409767 2.819366 3.819881 13 H 4.061531 5.132100 3.784015 3.484456 4.306910 14 C 2.534924 3.502147 2.824276 1.513079 2.184883 15 H 3.209772 4.086906 3.573674 2.116775 2.479449 16 H 3.225069 4.108108 3.574410 2.127272 2.494752 11 12 13 14 15 11 C 0.000000 12 H 1.083866 0.000000 13 H 1.087825 1.747278 0.000000 14 C 1.542955 2.170234 2.137182 0.000000 15 H 2.151832 2.535998 2.370912 1.087448 0.000000 16 H 2.156750 3.055434 2.494010 1.087954 1.738128 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 -2.286745 0.704655 -0.018902 2 1 0 -2.962267 1.173791 -0.708343 3 1 0 -2.364501 1.012375 1.008224 4 6 0 -1.412232 -0.198252 -0.409688 5 1 0 -1.365905 -0.481235 -1.447590 6 6 0 1.439710 1.382867 0.157011 7 1 0 2.117370 2.208540 0.048015 8 1 0 0.471684 1.612368 0.553224 9 6 0 1.789314 0.166628 -0.203355 10 1 0 2.772849 0.007920 -0.613223 11 6 0 -0.455210 -0.932318 0.502539 12 1 0 -0.399623 -0.440285 1.466685 13 1 0 -0.850962 -1.930885 0.674607 14 6 0 0.957977 -1.093007 -0.095618 15 1 0 1.511004 -1.806571 0.510625 16 1 0 0.873470 -1.539457 -1.084144 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7030484 2.3989714 1.8676425 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 220.9250178278 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= 8.94D-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\gauche_6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000954 -0.000381 0.000842 Ang= 0.15 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=4723362. 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) = -231.689157568 A.U. after 9 cycles NFock= 9 Conv=0.53D-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 -0.000011202 0.000060211 -0.000005189 2 1 -0.000001584 0.000002665 0.000027092 3 1 -0.000036051 -0.000028199 0.000003990 4 6 0.000223342 0.000040332 -0.000103024 5 1 -0.000114020 -0.000045214 0.000048411 6 6 -0.000067313 -0.000156747 0.000030418 7 1 -0.000011834 0.000029138 -0.000052011 8 1 0.000117149 0.000057422 -0.000032377 9 6 0.000050206 0.000057594 0.000064550 10 1 -0.000073337 -0.000057766 -0.000003849 11 6 -0.000213181 -0.000024598 0.000184461 12 1 -0.000004161 -0.000048202 -0.000113860 13 1 0.000065277 -0.000024728 -0.000019176 14 6 0.000129729 0.000065239 -0.000066593 15 1 -0.000040130 0.000028728 -0.000037183 16 1 -0.000012891 0.000044126 0.000074341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000223342 RMS 0.000078298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000147870 RMS 0.000048553 Search for a local minimum. Step number 16 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 11 12 13 14 15 16 DE= -3.91D-06 DEPred=-3.88D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.01D-02 DXNew= 4.0363D+00 9.0181D-02 Trust test= 1.01D+00 RLast= 3.01D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00190 0.00487 0.01520 0.01566 0.02276 Eigenvalues --- 0.02718 0.02808 0.02943 0.03732 0.04247 Eigenvalues --- 0.04587 0.05095 0.05460 0.09791 0.10519 Eigenvalues --- 0.12580 0.13606 0.15119 0.15741 0.16010 Eigenvalues --- 0.16056 0.16166 0.16737 0.18996 0.20575 Eigenvalues --- 0.21948 0.23747 0.29307 0.30053 0.36970 Eigenvalues --- 0.37117 0.37211 0.37233 0.37250 0.37278 Eigenvalues --- 0.37312 0.37577 0.37782 0.39941 0.44017 Eigenvalues --- 0.54787 0.60627 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-4.49879793D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.11727 -0.05180 -0.12984 0.05214 0.01223 Iteration 1 RMS(Cart)= 0.00265175 RMS(Int)= 0.00000291 Iteration 2 RMS(Cart)= 0.00000420 RMS(Int)= 0.00000055 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02804 0.00002 -0.00002 0.00004 0.00003 2.02807 R2 2.03154 0.00001 0.00004 -0.00001 0.00003 2.03157 R3 2.48751 0.00000 -0.00003 0.00003 0.00000 2.48751 R4 2.03483 0.00003 0.00014 0.00003 0.00016 2.03499 R5 2.85774 -0.00007 -0.00023 -0.00008 -0.00030 2.85743 R6 2.02901 -0.00003 0.00000 -0.00009 -0.00009 2.02892 R7 2.02362 -0.00011 0.00006 -0.00024 -0.00018 2.02344 R8 2.48650 0.00007 0.00009 -0.00007 0.00002 2.48651 R9 2.03576 -0.00008 -0.00001 -0.00015 -0.00016 2.03560 R10 2.85930 0.00006 -0.00021 0.00012 -0.00009 2.85921 R11 2.04821 0.00012 0.00009 0.00018 0.00026 2.04847 R12 2.05569 -0.00005 0.00008 -0.00014 -0.00005 2.05564 R13 2.91576 0.00009 -0.00004 0.00073 0.00070 2.91646 R14 2.05498 0.00002 0.00013 0.00001 0.00014 2.05512 R15 2.05593 0.00008 0.00001 0.00008 0.00009 2.05603 A1 2.02988 -0.00002 -0.00002 -0.00009 -0.00011 2.02978 A2 2.12622 -0.00006 -0.00012 -0.00025 -0.00037 2.12585 A3 2.12708 0.00008 0.00014 0.00033 0.00048 2.12755 A4 2.08863 -0.00015 -0.00041 -0.00058 -0.00099 2.08764 A5 2.18256 0.00005 0.00024 0.00026 0.00050 2.18306 A6 2.01158 0.00009 0.00016 0.00028 0.00044 2.01202 A7 2.03006 0.00000 0.00007 -0.00002 0.00005 2.03012 A8 2.11217 0.00002 0.00016 0.00001 0.00016 2.11233 A9 2.14078 -0.00002 -0.00022 0.00005 -0.00018 2.14060 A10 2.07482 -0.00005 0.00023 -0.00041 -0.00018 2.07464 A11 2.21934 0.00002 -0.00032 0.00020 -0.00011 2.21922 A12 1.98894 0.00003 0.00009 0.00020 0.00029 1.98923 A13 1.92697 -0.00001 0.00000 0.00018 0.00018 1.92715 A14 1.88680 0.00002 0.00002 0.00013 0.00015 1.88695 A15 1.97830 0.00004 0.00005 0.00010 0.00015 1.97846 A16 1.86990 0.00001 -0.00006 -0.00016 -0.00022 1.86968 A17 1.92320 0.00000 0.00006 0.00019 0.00025 1.92345 A18 1.87436 -0.00006 -0.00009 -0.00047 -0.00056 1.87380 A19 2.03100 -0.00002 -0.00016 0.00008 -0.00008 2.03092 A20 1.88236 0.00002 0.00010 0.00014 0.00024 1.88261 A21 1.89611 0.00004 0.00062 -0.00030 0.00033 1.89643 A22 1.89441 -0.00001 -0.00027 -0.00015 -0.00042 1.89399 A23 1.90058 -0.00004 -0.00013 -0.00007 -0.00019 1.90038 A24 1.85123 0.00000 -0.00018 0.00032 0.00015 1.85138 D1 -0.00067 -0.00002 -0.00048 -0.00017 -0.00065 -0.00132 D2 -3.10975 0.00002 -0.00016 0.00115 0.00098 -3.10876 D3 3.14003 -0.00003 0.00011 -0.00160 -0.00149 3.13854 D4 0.03095 0.00002 0.00043 -0.00028 0.00014 0.03110 D5 -0.25907 -0.00002 0.00081 -0.00065 0.00016 -0.25891 D6 1.78121 -0.00001 0.00075 -0.00067 0.00009 1.78129 D7 -2.42632 -0.00005 0.00069 -0.00111 -0.00042 -2.42674 D8 2.91376 0.00002 0.00113 0.00063 0.00176 2.91552 D9 -1.32915 0.00003 0.00107 0.00061 0.00168 -1.32747 D10 0.74651 0.00000 0.00101 0.00016 0.00117 0.74768 D11 -0.00034 -0.00004 0.00016 -0.00140 -0.00124 -0.00158 D12 3.12656 -0.00006 0.00011 -0.00185 -0.00173 3.12483 D13 3.12043 0.00008 0.00062 0.00065 0.00127 3.12170 D14 -0.03585 0.00005 0.00057 0.00021 0.00078 -0.03508 D15 0.00025 0.00007 0.00025 0.00259 0.00284 0.00309 D16 -2.13212 0.00007 0.00063 0.00262 0.00325 -2.12887 D17 2.15178 0.00003 0.00047 0.00232 0.00279 2.15457 D18 3.12776 0.00004 0.00020 0.00216 0.00236 3.13013 D19 0.99539 0.00005 0.00059 0.00219 0.00278 0.99817 D20 -1.00389 0.00001 0.00042 0.00189 0.00231 -1.00158 D21 1.22945 0.00001 0.00106 0.00054 0.00160 1.23105 D22 -2.92771 0.00002 0.00087 0.00067 0.00154 -2.92617 D23 -0.91976 0.00001 0.00045 0.00094 0.00138 -0.91838 D24 -0.93985 0.00000 0.00097 0.00009 0.00106 -0.93879 D25 1.18617 0.00001 0.00078 0.00022 0.00099 1.18717 D26 -3.08907 -0.00001 0.00036 0.00048 0.00084 -3.08823 D27 -2.97093 0.00002 0.00107 0.00044 0.00150 -2.96943 D28 -0.84491 0.00003 0.00087 0.00057 0.00144 -0.84347 D29 1.16304 0.00001 0.00045 0.00083 0.00129 1.16433 Item Value Threshold Converged? Maximum Force 0.000148 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.010608 0.001800 NO RMS Displacement 0.002652 0.001200 NO Predicted change in Energy=-9.091445D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.319162 -0.645116 0.074682 2 1 0 -5.905847 -1.230695 0.756351 3 1 0 -5.477611 -0.831998 -0.972088 4 6 0 -4.455117 0.253240 0.497905 5 1 0 -4.327856 0.412392 1.555319 6 6 0 -1.594622 -1.079011 -0.509985 7 1 0 -0.871399 -1.870572 -0.565808 8 1 0 -2.582319 -1.313537 -0.850539 9 6 0 -1.271756 0.101921 -0.027800 10 1 0 -0.263764 0.265893 0.314846 11 6 0 -3.621654 1.145290 -0.394284 12 1 0 -3.632486 0.776859 -1.413700 13 1 0 -4.077436 2.132929 -0.405782 14 6 0 -2.168071 1.314596 0.095899 15 1 0 -1.708200 2.127582 -0.461125 16 1 0 -2.182084 1.632380 1.136365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073208 0.000000 3 H 1.075062 1.824786 0.000000 4 C 1.316333 2.091286 2.093828 0.000000 5 H 2.072027 2.414154 3.042734 1.076871 0.000000 6 C 3.795035 4.495917 3.918183 3.312577 3.736352 7 H 4.657742 5.244351 4.739292 4.299430 4.653837 8 H 2.965321 3.692532 2.937579 2.789347 3.437132 9 C 4.117045 4.885238 4.410567 3.230023 3.455778 10 H 5.142437 5.853871 5.481401 4.195367 4.251714 11 C 2.511377 3.490960 2.772743 1.512089 2.199276 12 H 2.661234 3.729285 2.487555 2.145957 3.071067 13 H 3.080627 4.000951 3.327460 2.119557 2.620854 14 C 3.710834 4.570084 4.086749 2.553167 2.758359 15 H 4.584101 5.511852 4.819612 3.460990 3.724315 16 H 4.019380 4.712539 4.623768 2.734289 2.503644 6 7 8 9 10 6 C 0.000000 7 H 1.073656 0.000000 8 H 1.070759 1.821705 0.000000 9 C 1.315806 2.083379 2.097139 0.000000 10 H 2.064049 2.389405 3.037831 1.077191 0.000000 11 C 3.011604 4.085186 2.708175 2.597104 3.542827 12 H 2.900663 3.918088 2.406191 2.819451 3.820634 13 H 4.061007 5.131501 3.783029 3.484208 4.306880 14 C 2.534817 3.502072 2.823903 1.513031 2.184972 15 H 3.208976 4.086127 3.571698 2.116969 2.480808 16 H 3.226022 4.109253 3.575807 2.127506 2.494420 11 12 13 14 15 11 C 0.000000 12 H 1.084006 0.000000 13 H 1.087796 1.747228 0.000000 14 C 1.543323 2.170844 2.137060 0.000000 15 H 2.151900 2.536677 2.369888 1.087522 0.000000 16 H 2.156966 3.055882 2.494218 1.088003 1.738322 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 -2.287619 0.705374 -0.019989 2 1 0 -2.964011 1.171855 -0.710398 3 1 0 -2.365098 1.016141 1.006256 4 6 0 -1.413280 -0.198488 -0.408957 5 1 0 -1.369340 -0.484575 -1.446201 6 6 0 1.442422 1.381941 0.157059 7 1 0 2.120971 2.206804 0.047925 8 1 0 0.476157 1.611843 0.557059 9 6 0 1.789682 0.165557 -0.205109 10 1 0 2.771888 0.006234 -0.617698 11 6 0 -0.455527 -0.930469 0.503911 12 1 0 -0.399022 -0.436461 1.467151 13 1 0 -0.850953 -1.928682 0.678583 14 6 0 0.957343 -1.093188 -0.095393 15 1 0 1.509888 -1.806687 0.511499 16 1 0 0.871385 -1.540837 -1.083306 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7055909 2.3962454 1.8666563 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 220.8973085406 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= 8.94D-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\gauche_6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000444 -0.000124 0.000282 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=4723362. 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) = -231.689158622 A.U. after 9 cycles NFock= 9 Conv=0.30D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000038191 0.000062978 -0.000049702 2 1 0.000009113 -0.000016569 0.000010268 3 1 0.000020555 -0.000032893 0.000010388 4 6 0.000077618 0.000039408 0.000026859 5 1 0.000001049 -0.000031671 -0.000020747 6 6 -0.000007801 -0.000022439 -0.000107824 7 1 -0.000012519 -0.000014192 0.000026132 8 1 0.000014673 -0.000005901 0.000003673 9 6 0.000025689 0.000001524 0.000060995 10 1 -0.000023665 -0.000021158 0.000025479 11 6 -0.000034115 0.000016270 0.000120477 12 1 0.000020688 -0.000024748 -0.000009649 13 1 0.000012855 -0.000023688 -0.000007546 14 6 -0.000049379 0.000072801 -0.000120776 15 1 -0.000016836 -0.000023783 0.000006656 16 1 0.000000268 0.000024062 0.000025316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000120776 RMS 0.000041215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000089848 RMS 0.000027840 Search for a local minimum. Step number 17 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 11 12 13 14 15 16 17 DE= -1.05D-06 DEPred=-9.09D-07 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 9.07D-03 DXNew= 4.0363D+00 2.7224D-02 Trust test= 1.16D+00 RLast= 9.07D-03 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00180 0.00499 0.00963 0.01579 0.02287 Eigenvalues --- 0.02722 0.02849 0.03072 0.03754 0.04266 Eigenvalues --- 0.04952 0.05455 0.05597 0.09829 0.10687 Eigenvalues --- 0.12748 0.13699 0.15045 0.15816 0.16016 Eigenvalues --- 0.16068 0.16216 0.16591 0.19046 0.21162 Eigenvalues --- 0.21593 0.23941 0.29935 0.31834 0.37017 Eigenvalues --- 0.37171 0.37230 0.37236 0.37248 0.37291 Eigenvalues --- 0.37380 0.37569 0.38106 0.39775 0.44194 Eigenvalues --- 0.54575 0.60890 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.54010363D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.03972 0.08379 -0.14933 -0.00262 0.02843 Iteration 1 RMS(Cart)= 0.00158405 RMS(Int)= 0.00000159 Iteration 2 RMS(Cart)= 0.00000212 RMS(Int)= 0.00000041 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02807 0.00001 0.00000 0.00003 0.00003 2.02810 R2 2.03157 -0.00001 0.00002 -0.00003 0.00000 2.03157 R3 2.48751 0.00001 -0.00002 0.00001 0.00000 2.48751 R4 2.03499 -0.00002 0.00008 -0.00004 0.00003 2.03502 R5 2.85743 -0.00006 -0.00010 -0.00026 -0.00036 2.85707 R6 2.02892 0.00000 -0.00002 -0.00001 -0.00003 2.02889 R7 2.02344 -0.00001 -0.00002 -0.00007 -0.00009 2.02335 R8 2.48651 0.00007 0.00005 0.00005 0.00010 2.48662 R9 2.03560 -0.00002 -0.00006 -0.00002 -0.00008 2.03552 R10 2.85921 0.00005 -0.00003 0.00015 0.00012 2.85934 R11 2.04847 0.00002 0.00012 0.00002 0.00014 2.04862 R12 2.05564 -0.00003 -0.00001 -0.00005 -0.00006 2.05557 R13 2.91646 -0.00009 -0.00008 -0.00010 -0.00018 2.91628 R14 2.05512 -0.00003 0.00007 -0.00008 -0.00001 2.05511 R15 2.05603 0.00003 0.00007 0.00003 0.00011 2.05614 A1 2.02978 0.00000 -0.00003 -0.00004 -0.00007 2.02970 A2 2.12585 -0.00001 -0.00010 -0.00011 -0.00022 2.12564 A3 2.12755 0.00002 0.00013 0.00016 0.00029 2.12785 A4 2.08764 0.00000 -0.00026 -0.00025 -0.00051 2.08713 A5 2.18306 -0.00004 -0.00005 0.00015 0.00010 2.18316 A6 2.01202 0.00004 0.00031 0.00010 0.00041 2.01244 A7 2.03012 -0.00001 -0.00001 -0.00004 -0.00005 2.03007 A8 2.11233 0.00000 0.00010 -0.00005 0.00005 2.11238 A9 2.14060 0.00001 -0.00010 0.00009 0.00000 2.14060 A10 2.07464 0.00000 0.00008 -0.00025 -0.00017 2.07448 A11 2.21922 -0.00001 -0.00005 0.00008 0.00003 2.21925 A12 1.98923 0.00001 -0.00003 0.00017 0.00014 1.98937 A13 1.92715 0.00000 0.00009 -0.00018 -0.00008 1.92707 A14 1.88695 0.00002 0.00017 0.00010 0.00027 1.88722 A15 1.97846 -0.00003 -0.00002 0.00003 0.00001 1.97846 A16 1.86968 0.00000 -0.00005 0.00003 -0.00002 1.86967 A17 1.92345 -0.00001 0.00004 -0.00021 -0.00016 1.92328 A18 1.87380 0.00002 -0.00024 0.00024 0.00000 1.87380 A19 2.03092 -0.00008 -0.00007 -0.00011 -0.00018 2.03074 A20 1.88261 0.00003 0.00021 0.00007 0.00028 1.88289 A21 1.89643 0.00003 0.00011 0.00010 0.00022 1.89665 A22 1.89399 0.00004 0.00007 -0.00012 -0.00005 1.89394 A23 1.90038 -0.00001 -0.00016 -0.00019 -0.00035 1.90004 A24 1.85138 -0.00001 -0.00017 0.00028 0.00010 1.85148 D1 -0.00132 -0.00001 -0.00020 -0.00013 -0.00032 -0.00165 D2 -3.10876 -0.00002 -0.00016 -0.00038 -0.00054 -3.10931 D3 3.13854 0.00004 -0.00007 0.00106 0.00099 3.13952 D4 0.03110 0.00003 -0.00004 0.00081 0.00077 0.03187 D5 -0.25891 -0.00001 0.00070 -0.00013 0.00056 -0.25834 D6 1.78129 0.00000 0.00079 -0.00013 0.00065 1.78194 D7 -2.42674 0.00002 0.00058 0.00026 0.00084 -2.42590 D8 2.91552 -0.00002 0.00074 -0.00036 0.00037 2.91589 D9 -1.32747 0.00000 0.00083 -0.00036 0.00046 -1.32700 D10 0.74768 0.00001 0.00062 0.00002 0.00065 0.74833 D11 -0.00158 0.00003 0.00048 -0.00010 0.00038 -0.00120 D12 3.12483 0.00003 0.00041 -0.00014 0.00027 3.12510 D13 3.12170 0.00000 0.00019 -0.00003 0.00016 3.12187 D14 -0.03508 0.00000 0.00013 -0.00007 0.00006 -0.03502 D15 0.00309 0.00005 0.00052 0.00246 0.00298 0.00607 D16 -2.12887 0.00003 0.00031 0.00263 0.00295 -2.12592 D17 2.15457 0.00001 0.00035 0.00222 0.00257 2.15714 D18 3.13013 0.00005 0.00046 0.00242 0.00288 3.13300 D19 0.99817 0.00003 0.00025 0.00259 0.00284 1.00101 D20 -1.00158 0.00001 0.00029 0.00217 0.00247 -0.99911 D21 1.23105 -0.00003 0.00082 -0.00120 -0.00038 1.23068 D22 -2.92617 -0.00002 0.00110 -0.00127 -0.00017 -2.92634 D23 -0.91838 -0.00001 0.00085 -0.00110 -0.00026 -0.91863 D24 -0.93879 0.00000 0.00068 -0.00082 -0.00014 -0.93894 D25 1.18717 0.00001 0.00096 -0.00090 0.00006 1.18723 D26 -3.08823 0.00002 0.00071 -0.00073 -0.00002 -3.08825 D27 -2.96943 -0.00001 0.00086 -0.00089 -0.00004 -2.96946 D28 -0.84347 0.00000 0.00114 -0.00097 0.00017 -0.84330 D29 1.16433 0.00001 0.00088 -0.00080 0.00008 1.16441 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.007658 0.001800 NO RMS Displacement 0.001584 0.001200 NO Predicted change in Energy=-4.125766D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.318663 -0.645142 0.075350 2 1 0 -5.904972 -1.230584 0.757488 3 1 0 -5.476324 -0.833702 -0.971236 4 6 0 -4.455120 0.253895 0.498147 5 1 0 -4.328585 0.413489 1.555601 6 6 0 -1.594759 -1.078721 -0.511404 7 1 0 -0.872015 -1.870773 -0.566191 8 1 0 -2.581737 -1.312213 -0.854591 9 6 0 -1.272280 0.101517 -0.027116 10 1 0 -0.264969 0.264324 0.317951 11 6 0 -3.621653 1.145423 -0.394234 12 1 0 -3.632374 0.776402 -1.413519 13 1 0 -4.077185 2.133132 -0.406388 14 6 0 -2.168130 1.314693 0.095838 15 1 0 -1.708157 2.127321 -0.461612 16 1 0 -2.182462 1.633090 1.136171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073225 0.000000 3 H 1.075060 1.824758 0.000000 4 C 1.316333 2.091174 2.093995 0.000000 5 H 2.071737 2.413495 3.042646 1.076889 0.000000 6 C 3.794699 4.495675 3.916380 3.313115 3.738049 7 H 4.656869 5.243341 4.737007 4.299497 4.654861 8 H 2.966570 3.694503 2.936190 2.791444 3.440720 9 C 4.115971 4.883844 4.409080 3.229488 3.455911 10 H 5.140604 5.851289 5.479588 4.194037 4.250530 11 C 2.511270 3.490762 2.773026 1.511897 2.199394 12 H 2.661032 3.729071 2.487610 2.145785 3.071171 13 H 3.080933 4.001250 3.328476 2.119564 2.621025 14 C 3.710422 4.569486 4.086367 2.552934 2.758739 15 H 4.583736 5.511351 4.819384 3.460733 3.724649 16 H 4.018885 4.711806 4.623392 2.733903 2.503835 6 7 8 9 10 6 C 0.000000 7 H 1.073641 0.000000 8 H 1.070711 1.821623 0.000000 9 C 1.315861 2.083445 2.097147 0.000000 10 H 2.063963 2.389321 3.037719 1.077150 0.000000 11 C 3.011452 4.085035 2.708011 2.596934 3.542720 12 H 2.899512 3.917280 2.403862 2.819154 3.820946 13 H 4.060723 5.131268 3.782546 3.484078 4.306983 14 C 2.534941 3.502198 2.824007 1.513096 2.185093 15 H 3.208434 4.085930 3.570429 2.117229 2.482190 16 H 3.227045 4.110032 3.577340 2.127765 2.493949 11 12 13 14 15 11 C 0.000000 12 H 1.084082 0.000000 13 H 1.087763 1.747251 0.000000 14 C 1.543227 2.170697 2.136952 0.000000 15 H 2.151774 2.536478 2.369679 1.087516 0.000000 16 H 2.156670 3.055663 2.493893 1.088060 1.738430 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 -2.287025 0.705871 -0.020504 2 1 0 -2.963133 1.172006 -0.711451 3 1 0 -2.363547 1.018777 1.005161 4 6 0 -1.413374 -0.198981 -0.408717 5 1 0 -1.370418 -0.486006 -1.445761 6 6 0 1.442758 1.381692 0.157597 7 1 0 2.120852 2.206703 0.046916 8 1 0 0.477629 1.611306 0.560368 9 6 0 1.789088 0.165481 -0.206242 10 1 0 2.770217 0.006596 -0.621447 11 6 0 -0.455578 -0.930212 0.504389 12 1 0 -0.398700 -0.435221 1.467189 13 1 0 -0.850856 -1.928244 0.680217 14 6 0 0.957078 -1.093428 -0.095040 15 1 0 1.509729 -1.806359 0.512410 16 1 0 0.870543 -1.542097 -1.082503 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7039155 2.3968251 1.8670809 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 220.9031919276 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= 8.94D-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\gauche_6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000166 -0.000055 0.000083 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=4723362. 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) = -231.689159140 A.U. after 8 cycles NFock= 8 Conv=0.91D-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 0.000014195 -0.000030711 -0.000034830 2 1 -0.000011053 0.000001745 -0.000004941 3 1 -0.000000765 0.000018257 0.000006752 4 6 -0.000011001 -0.000034233 0.000088755 5 1 0.000026891 0.000022213 -0.000040842 6 6 0.000005585 0.000062728 -0.000051114 7 1 0.000002635 -0.000008943 0.000009986 8 1 -0.000023345 -0.000020974 -0.000000944 9 6 0.000005161 -0.000033759 0.000044466 10 1 -0.000000876 -0.000000137 0.000040072 11 6 -0.000001837 0.000010044 -0.000027225 12 1 -0.000002551 0.000007321 0.000029386 13 1 -0.000009825 -0.000012219 -0.000003234 14 6 -0.000059736 0.000054672 -0.000055608 15 1 0.000014372 -0.000033078 0.000013140 16 1 0.000052150 -0.000002925 -0.000013819 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088755 RMS 0.000030108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000065154 RMS 0.000021256 Search for a local minimum. Step number 18 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 11 12 13 14 15 16 17 18 DE= -5.19D-07 DEPred=-4.13D-07 R= 1.26D+00 Trust test= 1.26D+00 RLast= 7.25D-03 DXMaxT set to 2.40D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00183 0.00416 0.00548 0.01597 0.02289 Eigenvalues --- 0.02720 0.02913 0.03351 0.03905 0.04358 Eigenvalues --- 0.04962 0.05150 0.05471 0.09986 0.11013 Eigenvalues --- 0.12890 0.13686 0.15615 0.15990 0.16020 Eigenvalues --- 0.16138 0.16317 0.17470 0.19498 0.21362 Eigenvalues --- 0.23739 0.24269 0.30010 0.30872 0.37062 Eigenvalues --- 0.37199 0.37212 0.37234 0.37263 0.37287 Eigenvalues --- 0.37350 0.37729 0.38279 0.40688 0.46711 Eigenvalues --- 0.56120 0.62065 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-8.91869022D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.49611 -0.32158 -0.19795 -0.00629 0.02972 Iteration 1 RMS(Cart)= 0.00203348 RMS(Int)= 0.00000304 Iteration 2 RMS(Cart)= 0.00000453 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02810 0.00000 0.00003 0.00000 0.00002 2.02813 R2 2.03157 -0.00001 0.00000 -0.00001 -0.00001 2.03156 R3 2.48751 0.00002 0.00000 -0.00005 -0.00004 2.48746 R4 2.03502 -0.00003 0.00002 -0.00002 0.00000 2.03503 R5 2.85707 0.00001 -0.00021 -0.00001 -0.00022 2.85685 R6 2.02889 0.00001 -0.00003 0.00002 -0.00001 2.02888 R7 2.02335 0.00003 -0.00011 0.00006 -0.00005 2.02330 R8 2.48662 -0.00001 0.00006 0.00000 0.00006 2.48668 R9 2.03552 0.00001 -0.00009 0.00004 -0.00005 2.03546 R10 2.85934 -0.00001 0.00012 -0.00003 0.00010 2.85943 R11 2.04862 -0.00003 0.00014 -0.00004 0.00010 2.04872 R12 2.05557 -0.00001 -0.00008 0.00002 -0.00006 2.05552 R13 2.91628 -0.00001 0.00002 0.00005 0.00007 2.91635 R14 2.05511 -0.00003 -0.00001 -0.00002 -0.00003 2.05508 R15 2.05614 -0.00001 0.00009 -0.00004 0.00005 2.05619 A1 2.02970 0.00000 -0.00006 0.00001 -0.00005 2.02965 A2 2.12564 0.00002 -0.00017 0.00002 -0.00015 2.12548 A3 2.12785 -0.00002 0.00023 -0.00003 0.00020 2.12805 A4 2.08713 0.00007 -0.00037 0.00006 -0.00031 2.08682 A5 2.18316 -0.00005 0.00004 -0.00002 0.00003 2.18319 A6 2.01244 -0.00002 0.00032 -0.00005 0.00028 2.01271 A7 2.03007 -0.00001 -0.00003 -0.00004 -0.00008 2.02999 A8 2.11238 -0.00001 0.00005 -0.00004 0.00001 2.11239 A9 2.14060 0.00002 -0.00001 0.00007 0.00006 2.14066 A10 2.07448 0.00002 -0.00014 0.00003 -0.00011 2.07436 A11 2.21925 -0.00003 0.00001 -0.00007 -0.00006 2.21919 A12 1.98937 0.00000 0.00013 0.00004 0.00017 1.98954 A13 1.92707 0.00001 -0.00003 -0.00007 -0.00010 1.92697 A14 1.88722 0.00001 0.00026 -0.00005 0.00020 1.88742 A15 1.97846 -0.00005 -0.00004 -0.00007 -0.00011 1.97835 A16 1.86967 -0.00001 -0.00001 -0.00005 -0.00005 1.86961 A17 1.92328 0.00002 -0.00008 0.00006 -0.00002 1.92326 A18 1.87380 0.00002 -0.00008 0.00018 0.00009 1.87389 A19 2.03074 -0.00004 -0.00018 -0.00010 -0.00028 2.03046 A20 1.88289 0.00000 0.00025 -0.00009 0.00016 1.88305 A21 1.89665 -0.00002 0.00000 0.00004 0.00004 1.89670 A22 1.89394 0.00005 0.00008 0.00008 0.00017 1.89411 A23 1.90004 0.00003 -0.00024 0.00010 -0.00014 1.89990 A24 1.85148 -0.00001 0.00010 -0.00002 0.00008 1.85156 D1 -0.00165 0.00001 -0.00026 0.00028 0.00002 -0.00163 D2 -3.10931 0.00001 -0.00008 0.00047 0.00040 -3.10891 D3 3.13952 -0.00001 0.00020 -0.00060 -0.00040 3.13912 D4 0.03187 -0.00001 0.00038 -0.00041 -0.00003 0.03184 D5 -0.25834 -0.00001 -0.00050 -0.00008 -0.00058 -0.25892 D6 1.78194 0.00000 -0.00037 -0.00021 -0.00058 1.78137 D7 -2.42590 0.00001 -0.00033 -0.00006 -0.00039 -2.42629 D8 2.91589 -0.00001 -0.00031 0.00010 -0.00021 2.91568 D9 -1.32700 -0.00001 -0.00019 -0.00002 -0.00021 -1.32721 D10 0.74833 0.00000 -0.00015 0.00013 -0.00002 0.74831 D11 -0.00120 0.00001 0.00004 0.00041 0.00045 -0.00075 D12 3.12510 0.00001 -0.00011 0.00032 0.00021 3.12531 D13 3.12187 -0.00001 0.00030 -0.00022 0.00008 3.12194 D14 -0.03502 -0.00001 0.00015 -0.00031 -0.00016 -0.03518 D15 0.00607 0.00003 0.00203 0.00258 0.00461 0.01068 D16 -2.12592 0.00000 0.00184 0.00262 0.00446 -2.12146 D17 2.15714 0.00003 0.00159 0.00267 0.00426 2.16140 D18 3.13300 0.00003 0.00188 0.00250 0.00438 3.13739 D19 1.00101 0.00000 0.00170 0.00253 0.00423 1.00525 D20 -0.99911 0.00003 0.00145 0.00259 0.00403 -0.99508 D21 1.23068 -0.00003 -0.00016 -0.00097 -0.00113 1.22954 D22 -2.92634 -0.00002 0.00011 -0.00110 -0.00099 -2.92733 D23 -0.91863 0.00000 0.00015 -0.00103 -0.00088 -0.91951 D24 -0.93894 -0.00001 -0.00003 -0.00088 -0.00091 -0.93984 D25 1.18723 0.00000 0.00024 -0.00100 -0.00076 1.18647 D26 -3.08825 0.00002 0.00029 -0.00094 -0.00065 -3.08890 D27 -2.96946 -0.00002 0.00007 -0.00095 -0.00088 -2.97035 D28 -0.84330 -0.00002 0.00034 -0.00108 -0.00074 -0.84403 D29 1.16441 0.00001 0.00038 -0.00101 -0.00063 1.16378 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.010193 0.001800 NO RMS Displacement 0.002033 0.001200 NO Predicted change in Energy=-3.496004D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.318414 -0.645239 0.076212 2 1 0 -5.904600 -1.230258 0.758837 3 1 0 -5.476704 -0.834104 -0.970220 4 6 0 -4.454713 0.253868 0.498466 5 1 0 -4.328187 0.413648 1.555892 6 6 0 -1.594518 -1.078138 -0.513031 7 1 0 -0.872322 -1.870794 -0.566164 8 1 0 -2.580442 -1.310391 -0.859985 9 6 0 -1.272776 0.101162 -0.025890 10 1 0 -0.266518 0.262566 0.322800 11 6 0 -3.621709 1.145211 -0.394337 12 1 0 -3.632453 0.775616 -1.413469 13 1 0 -4.077426 2.132795 -0.407047 14 6 0 -2.168129 1.314922 0.095526 15 1 0 -1.707909 2.126755 -0.462852 16 1 0 -2.182565 1.634532 1.135516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073238 0.000000 3 H 1.075056 1.824738 0.000000 4 C 1.316309 2.091076 2.094083 0.000000 5 H 2.071532 2.413049 3.042568 1.076889 0.000000 6 C 3.794997 4.496398 3.916623 3.313318 3.738825 7 H 4.656433 5.243066 4.736911 4.298971 4.654547 8 H 2.969071 3.698247 2.937232 2.793776 3.444327 9 C 4.115182 4.882855 4.409024 3.228465 3.454739 10 H 5.138732 5.848643 5.479108 4.191886 4.247411 11 C 2.511162 3.490595 2.773145 1.511782 2.199475 12 H 2.660909 3.728953 2.487756 2.145652 3.071184 13 H 3.080757 4.000998 3.328308 2.119591 2.621351 14 C 3.710377 4.569370 4.086661 2.552775 2.758771 15 H 4.583698 5.511287 4.819536 3.460747 3.725040 16 H 4.019083 4.711948 4.623812 2.733994 2.504191 6 7 8 9 10 6 C 0.000000 7 H 1.073637 0.000000 8 H 1.070684 1.821554 0.000000 9 C 1.315892 2.083476 2.097185 0.000000 10 H 2.063900 2.389242 3.037666 1.077122 0.000000 11 C 3.011125 4.084721 2.707591 2.596783 3.542691 12 H 2.898339 3.916598 2.400937 2.819280 3.821959 13 H 4.060314 5.130959 3.781752 3.484089 4.307372 14 C 2.534977 3.502248 2.824053 1.513147 2.185230 15 H 3.207291 4.085251 3.568333 2.117382 2.483960 16 H 3.228325 4.110932 3.579511 2.127863 2.492797 11 12 13 14 15 11 C 0.000000 12 H 1.084134 0.000000 13 H 1.087732 1.747232 0.000000 14 C 1.543264 2.170751 2.137033 0.000000 15 H 2.151919 2.536360 2.370182 1.087502 0.000000 16 H 2.156622 3.055689 2.493645 1.088089 1.738494 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 -2.286846 0.706037 -0.021198 2 1 0 -2.962933 1.171523 -0.712623 3 1 0 -2.363834 1.019530 1.004249 4 6 0 -1.413114 -0.198992 -0.408734 5 1 0 -1.370345 -0.486533 -1.445644 6 6 0 1.443260 1.381299 0.158614 7 1 0 2.120670 2.206591 0.045899 8 1 0 0.479662 1.610413 0.565247 9 6 0 1.788410 0.165480 -0.207758 10 1 0 2.768015 0.007273 -0.626726 11 6 0 -0.455654 -0.929782 0.504884 12 1 0 -0.398651 -0.433939 1.467295 13 1 0 -0.851114 -1.927543 0.681647 14 6 0 0.956992 -1.093696 -0.094471 15 1 0 1.509976 -1.805553 0.513912 16 1 0 0.870260 -1.543837 -1.081278 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7030887 2.3969704 1.8674840 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 220.9066498901 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= 8.94D-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\gauche_6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000115 -0.000022 0.000051 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=4723362. 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) = -231.689159599 A.U. after 9 cycles NFock= 9 Conv=0.17D-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 -0.000035027 -0.000045342 -0.000028731 2 1 -0.000001054 -0.000009778 -0.000016053 3 1 0.000019420 0.000016313 0.000002356 4 6 -0.000072475 -0.000040818 0.000128304 5 1 0.000063854 0.000038201 -0.000047074 6 6 0.000019963 0.000097017 0.000008523 7 1 0.000011577 -0.000001895 -0.000010444 8 1 -0.000047799 -0.000027529 -0.000004241 9 6 -0.000013481 -0.000054781 0.000019698 10 1 0.000014129 0.000017785 0.000046489 11 6 0.000074754 0.000010069 -0.000103425 12 1 -0.000008086 0.000032897 0.000056690 13 1 -0.000017083 0.000003026 0.000004573 14 6 -0.000092840 0.000007914 -0.000023973 15 1 0.000020334 -0.000024615 0.000008445 16 1 0.000063813 -0.000018462 -0.000041139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000128304 RMS 0.000044066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000104486 RMS 0.000029820 Search for a local minimum. Step number 19 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 11 12 13 14 15 16 17 18 19 DE= -4.59D-07 DEPred=-3.50D-07 R= 1.31D+00 Trust test= 1.31D+00 RLast= 1.10D-02 DXMaxT set to 2.40D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00178 0.00231 0.00582 0.01659 0.02290 Eigenvalues --- 0.02785 0.03001 0.03455 0.03894 0.04296 Eigenvalues --- 0.04960 0.05261 0.05478 0.10004 0.10748 Eigenvalues --- 0.12877 0.13712 0.15640 0.15939 0.16029 Eigenvalues --- 0.16183 0.16243 0.17976 0.19018 0.21488 Eigenvalues --- 0.24038 0.24784 0.29910 0.31782 0.37064 Eigenvalues --- 0.37159 0.37225 0.37233 0.37270 0.37289 Eigenvalues --- 0.37347 0.37887 0.38176 0.40996 0.47944 Eigenvalues --- 0.57526 0.64578 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-1.12793932D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.60475 -0.41843 -0.29921 0.05405 0.05885 Iteration 1 RMS(Cart)= 0.00217619 RMS(Int)= 0.00000331 Iteration 2 RMS(Cart)= 0.00000582 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02813 0.00000 0.00002 -0.00002 0.00000 2.02813 R2 2.03156 -0.00001 -0.00002 0.00001 -0.00001 2.03155 R3 2.48746 0.00005 -0.00001 -0.00001 -0.00002 2.48744 R4 2.03503 -0.00003 -0.00005 0.00001 -0.00003 2.03499 R5 2.85685 0.00006 -0.00011 0.00016 0.00005 2.85690 R6 2.02888 0.00001 0.00000 0.00001 0.00001 2.02889 R7 2.02330 0.00005 -0.00004 0.00004 0.00001 2.02330 R8 2.48668 -0.00005 0.00006 -0.00009 -0.00004 2.48664 R9 2.03546 0.00003 -0.00003 0.00002 -0.00001 2.03546 R10 2.85943 -0.00004 0.00012 -0.00001 0.00011 2.85955 R11 2.04872 -0.00006 0.00004 -0.00003 0.00001 2.04873 R12 2.05552 0.00001 -0.00006 0.00002 -0.00004 2.05548 R13 2.91635 -0.00002 -0.00006 -0.00006 -0.00012 2.91622 R14 2.05508 -0.00001 -0.00007 0.00005 -0.00002 2.05506 R15 2.05619 -0.00005 0.00004 -0.00003 0.00001 2.05620 A1 2.02965 0.00000 -0.00002 0.00001 -0.00002 2.02964 A2 2.12548 0.00004 -0.00006 0.00007 0.00001 2.12550 A3 2.12805 -0.00004 0.00009 -0.00008 0.00000 2.12805 A4 2.08682 0.00010 -0.00009 0.00015 0.00007 2.08689 A5 2.18319 -0.00005 -0.00005 -0.00009 -0.00014 2.18305 A6 2.01271 -0.00006 0.00013 -0.00005 0.00008 2.01279 A7 2.02999 -0.00001 -0.00006 -0.00004 -0.00010 2.02989 A8 2.11239 -0.00001 -0.00002 0.00001 -0.00001 2.11238 A9 2.14066 0.00002 0.00008 0.00004 0.00012 2.14078 A10 2.07436 0.00004 -0.00009 0.00004 -0.00005 2.07432 A11 2.21919 -0.00003 -0.00005 0.00007 0.00002 2.21921 A12 1.98954 -0.00001 0.00013 -0.00011 0.00002 1.98956 A13 1.92697 0.00001 -0.00013 0.00008 -0.00004 1.92693 A14 1.88742 0.00001 0.00017 0.00001 0.00018 1.88760 A15 1.97835 -0.00005 -0.00014 -0.00005 -0.00020 1.97816 A16 1.86961 -0.00001 0.00003 -0.00012 -0.00009 1.86952 A17 1.92326 0.00002 -0.00009 0.00016 0.00007 1.92333 A18 1.87389 0.00002 0.00019 -0.00010 0.00009 1.87399 A19 2.03046 0.00001 -0.00029 0.00023 -0.00005 2.03041 A20 1.88305 -0.00001 0.00010 0.00004 0.00014 1.88319 A21 1.89670 -0.00005 -0.00004 -0.00023 -0.00027 1.89642 A22 1.89411 0.00002 0.00025 -0.00004 0.00021 1.89432 A23 1.89990 0.00004 -0.00008 0.00007 -0.00001 1.89989 A24 1.85156 -0.00001 0.00010 -0.00011 -0.00001 1.85155 D1 -0.00163 0.00000 -0.00003 0.00005 0.00002 -0.00161 D2 -3.10891 -0.00001 0.00009 -0.00054 -0.00046 -3.10937 D3 3.13912 0.00001 0.00010 0.00046 0.00056 3.13968 D4 0.03184 0.00000 0.00021 -0.00013 0.00008 0.03192 D5 -0.25892 0.00001 -0.00102 0.00085 -0.00017 -0.25910 D6 1.78137 0.00001 -0.00096 0.00076 -0.00020 1.78116 D7 -2.42629 0.00001 -0.00069 0.00061 -0.00009 -2.42638 D8 2.91568 -0.00001 -0.00091 0.00027 -0.00063 2.91505 D9 -1.32721 -0.00001 -0.00084 0.00018 -0.00066 -1.32788 D10 0.74831 -0.00001 -0.00058 0.00003 -0.00055 0.74777 D11 -0.00075 -0.00001 0.00036 -0.00062 -0.00026 -0.00101 D12 3.12531 -0.00001 0.00024 -0.00090 -0.00065 3.12466 D13 3.12194 -0.00001 0.00005 0.00003 0.00008 3.12202 D14 -0.03518 -0.00001 -0.00007 -0.00025 -0.00032 -0.03550 D15 0.01068 0.00001 0.00294 0.00233 0.00527 0.01595 D16 -2.12146 -0.00001 0.00273 0.00219 0.00492 -2.11654 D17 2.16140 0.00003 0.00258 0.00241 0.00500 2.16640 D18 3.13739 0.00001 0.00282 0.00207 0.00489 -3.14091 D19 1.00525 -0.00001 0.00261 0.00192 0.00454 1.00978 D20 -0.99508 0.00003 0.00247 0.00215 0.00462 -0.99046 D21 1.22954 -0.00002 -0.00117 -0.00110 -0.00227 1.22728 D22 -2.92733 -0.00002 -0.00104 -0.00091 -0.00195 -2.92928 D23 -0.91951 0.00001 -0.00083 -0.00103 -0.00186 -0.92137 D24 -0.93984 -0.00001 -0.00082 -0.00129 -0.00212 -0.94196 D25 1.18647 -0.00001 -0.00069 -0.00111 -0.00180 1.18467 D26 -3.08890 0.00001 -0.00049 -0.00122 -0.00171 -3.09061 D27 -2.97035 -0.00002 -0.00091 -0.00119 -0.00210 -2.97245 D28 -0.84403 -0.00002 -0.00078 -0.00100 -0.00178 -0.84581 D29 1.16378 0.00000 -0.00058 -0.00111 -0.00169 1.16209 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.010225 0.001800 NO RMS Displacement 0.002176 0.001200 NO Predicted change in Energy=-2.845627D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.317998 -0.645341 0.076877 2 1 0 -5.903417 -1.230898 0.759703 3 1 0 -5.476776 -0.834078 -0.969500 4 6 0 -4.454231 0.253824 0.498836 5 1 0 -4.326786 0.413151 1.556204 6 6 0 -1.594655 -1.077788 -0.514084 7 1 0 -0.872902 -1.870952 -0.565721 8 1 0 -2.579449 -1.308838 -0.865034 9 6 0 -1.273653 0.100621 -0.024357 10 1 0 -0.268533 0.260652 0.328210 11 6 0 -3.621944 1.145421 -0.394425 12 1 0 -3.633163 0.775790 -1.413545 13 1 0 -4.077813 2.132913 -0.407025 14 6 0 -2.168232 1.315250 0.094801 15 1 0 -1.707544 2.125850 -0.464960 16 1 0 -2.182289 1.636574 1.134272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073240 0.000000 3 H 1.075052 1.824729 0.000000 4 C 1.316299 2.091075 2.094073 0.000000 5 H 2.071549 2.413105 3.042571 1.076872 0.000000 6 C 3.794672 4.495710 3.916333 3.313061 3.738118 7 H 4.655527 5.241422 4.736434 4.298125 4.652849 8 H 2.971040 3.700624 2.937825 2.795866 3.446857 9 C 4.113810 4.880820 4.408310 3.226961 3.452168 10 H 5.136253 5.844898 5.477982 4.189180 4.242716 11 C 2.511086 3.490563 2.773000 1.511808 2.199540 12 H 2.660759 3.728788 2.487521 2.145647 3.071160 13 H 3.080733 4.001164 3.328139 2.119729 2.621801 14 C 3.710157 4.569089 4.086418 2.552579 2.758411 15 H 4.583500 5.511163 4.819009 3.460878 3.725436 16 H 4.019688 4.712695 4.624244 2.734501 2.504727 6 7 8 9 10 6 C 0.000000 7 H 1.073640 0.000000 8 H 1.070686 1.821500 0.000000 9 C 1.315873 2.083453 2.097240 0.000000 10 H 2.063851 2.389166 3.037674 1.077117 0.000000 11 C 3.011126 4.084738 2.707703 2.596734 3.542652 12 H 2.898326 3.917026 2.399343 2.820103 3.823586 13 H 4.060312 5.131040 3.781602 3.484244 4.307731 14 C 2.535026 3.502292 2.824220 1.513206 2.185295 15 H 3.206003 4.084264 3.566141 2.117533 2.485726 16 H 3.229574 4.111838 3.581956 2.127720 2.491056 11 12 13 14 15 11 C 0.000000 12 H 1.084139 0.000000 13 H 1.087711 1.747163 0.000000 14 C 1.543199 2.170748 2.137031 0.000000 15 H 2.152010 2.535840 2.370987 1.087492 0.000000 16 H 2.156561 3.055709 2.492983 1.088093 1.738481 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 -2.286414 0.706205 -0.021691 2 1 0 -2.961795 1.172308 -0.713394 3 1 0 -2.363825 1.019477 1.003787 4 6 0 -1.412642 -0.198853 -0.409035 5 1 0 -1.369037 -0.485828 -1.446048 6 6 0 1.443357 1.381042 0.159807 7 1 0 2.120196 2.206604 0.045619 8 1 0 0.481327 1.609539 0.570487 9 6 0 1.787425 0.165751 -0.209256 10 1 0 2.765457 0.008343 -0.632170 11 6 0 -0.455830 -0.929970 0.505045 12 1 0 -0.399240 -0.434181 1.467515 13 1 0 -0.851492 -1.927656 0.681654 14 6 0 0.956976 -1.093933 -0.093751 15 1 0 1.510471 -1.804436 0.515731 16 1 0 0.870702 -1.545620 -1.079897 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7008444 2.3977610 1.8681270 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 220.9135267083 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= 8.94D-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\gauche_6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000036 0.000015 0.000024 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=4723362. 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) = -231.689159987 A.U. after 9 cycles NFock= 9 Conv=0.18D-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 -0.000019148 -0.000076643 -0.000013462 2 1 -0.000010319 0.000000661 -0.000017173 3 1 0.000005784 0.000029182 0.000000271 4 6 -0.000055266 -0.000045263 0.000091719 5 1 0.000051553 0.000053968 -0.000040475 6 6 0.000024589 0.000076428 -0.000014625 7 1 0.000005247 -0.000006153 0.000007116 8 1 -0.000053393 -0.000021698 0.000002297 9 6 -0.000013014 -0.000006590 -0.000006434 10 1 0.000019580 0.000026969 0.000033649 11 6 0.000069103 -0.000001679 -0.000114219 12 1 -0.000011691 0.000030392 0.000058940 13 1 -0.000018636 0.000015702 0.000008974 14 6 -0.000064407 -0.000042371 0.000057826 15 1 0.000026371 -0.000020883 -0.000003515 16 1 0.000043647 -0.000012025 -0.000050889 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114219 RMS 0.000040604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000093595 RMS 0.000028088 Search for a local minimum. Step number 20 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 11 12 13 14 15 16 17 18 19 20 DE= -3.87D-07 DEPred=-2.85D-07 R= 1.36D+00 Trust test= 1.36D+00 RLast= 1.34D-02 DXMaxT set to 2.40D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00168 0.00188 0.00574 0.01694 0.02291 Eigenvalues --- 0.02784 0.03002 0.03685 0.04041 0.04345 Eigenvalues --- 0.04971 0.05285 0.05509 0.09922 0.10527 Eigenvalues --- 0.12802 0.13771 0.15431 0.15778 0.16028 Eigenvalues --- 0.16083 0.16243 0.17509 0.19117 0.21364 Eigenvalues --- 0.22685 0.24515 0.30096 0.31357 0.37020 Eigenvalues --- 0.37133 0.37230 0.37234 0.37255 0.37284 Eigenvalues --- 0.37368 0.37778 0.38256 0.40536 0.47899 Eigenvalues --- 0.55916 0.62121 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-9.65904874D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.44840 -0.00858 -1.05177 0.42861 0.18334 Iteration 1 RMS(Cart)= 0.00117296 RMS(Int)= 0.00000085 Iteration 2 RMS(Cart)= 0.00000144 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02813 -0.00001 -0.00001 0.00000 -0.00002 2.02811 R2 2.03155 -0.00001 -0.00001 0.00000 -0.00001 2.03154 R3 2.48744 0.00006 -0.00003 0.00008 0.00005 2.48750 R4 2.03499 -0.00003 -0.00006 -0.00002 -0.00009 2.03490 R5 2.85690 0.00005 0.00020 0.00003 0.00023 2.85713 R6 2.02889 0.00001 0.00003 -0.00001 0.00002 2.02891 R7 2.02330 0.00005 0.00007 0.00001 0.00008 2.02338 R8 2.48664 -0.00004 -0.00006 0.00001 -0.00004 2.48660 R9 2.03546 0.00003 0.00005 0.00001 0.00006 2.03551 R10 2.85955 -0.00007 0.00003 -0.00011 -0.00007 2.85947 R11 2.04873 -0.00007 -0.00009 -0.00006 -0.00015 2.04857 R12 2.05548 0.00002 0.00001 0.00003 0.00004 2.05551 R13 2.91622 0.00000 -0.00004 -0.00007 -0.00011 2.91611 R14 2.05506 0.00000 -0.00004 0.00005 0.00001 2.05507 R15 2.05620 -0.00005 -0.00006 -0.00007 -0.00012 2.05607 A1 2.02964 0.00000 0.00004 0.00000 0.00003 2.02967 A2 2.12550 0.00004 0.00014 0.00009 0.00023 2.12572 A3 2.12805 -0.00004 -0.00018 -0.00008 -0.00026 2.12779 A4 2.08689 0.00009 0.00039 0.00015 0.00054 2.08743 A5 2.18305 -0.00002 -0.00021 0.00010 -0.00011 2.18294 A6 2.01279 -0.00007 -0.00018 -0.00026 -0.00044 2.01236 A7 2.02989 0.00000 -0.00006 0.00000 -0.00006 2.02983 A8 2.11238 -0.00001 -0.00006 0.00005 -0.00001 2.11237 A9 2.14078 0.00001 0.00012 -0.00005 0.00006 2.14084 A10 2.07432 0.00005 0.00007 0.00006 0.00013 2.07445 A11 2.21921 -0.00004 -0.00001 -0.00003 -0.00005 2.21916 A12 1.98956 -0.00001 -0.00005 -0.00003 -0.00008 1.98948 A13 1.92693 0.00000 -0.00004 0.00006 0.00002 1.92695 A14 1.88760 0.00000 -0.00002 -0.00004 -0.00006 1.88754 A15 1.97816 -0.00003 -0.00017 0.00000 -0.00017 1.97799 A16 1.86952 -0.00001 -0.00001 0.00003 0.00002 1.86954 A17 1.92333 0.00002 0.00008 0.00008 0.00015 1.92348 A18 1.87399 0.00001 0.00019 -0.00013 0.00005 1.87404 A19 2.03041 0.00002 -0.00002 0.00010 0.00007 2.03048 A20 1.88319 -0.00003 -0.00008 -0.00021 -0.00029 1.88290 A21 1.89642 -0.00003 -0.00030 0.00018 -0.00011 1.89631 A22 1.89432 0.00001 0.00027 -0.00019 0.00008 1.89441 A23 1.89989 0.00003 0.00018 0.00006 0.00024 1.90013 A24 1.85155 0.00000 -0.00006 0.00005 -0.00001 1.85154 D1 -0.00161 0.00001 0.00034 -0.00028 0.00006 -0.00155 D2 -3.10937 0.00001 0.00012 0.00007 0.00019 -3.10918 D3 3.13968 -0.00001 -0.00025 -0.00001 -0.00026 3.13942 D4 0.03192 -0.00001 -0.00047 0.00034 -0.00013 0.03179 D5 -0.25910 0.00001 -0.00071 0.00048 -0.00023 -0.25932 D6 1.78116 0.00000 -0.00076 0.00053 -0.00023 1.78093 D7 -2.42638 0.00000 -0.00065 0.00033 -0.00032 -2.42670 D8 2.91505 0.00000 -0.00093 0.00081 -0.00012 2.91493 D9 -1.32788 0.00000 -0.00098 0.00086 -0.00012 -1.32800 D10 0.74777 0.00000 -0.00087 0.00066 -0.00021 0.74756 D11 -0.00101 0.00000 0.00008 0.00007 0.00015 -0.00085 D12 3.12466 0.00001 -0.00005 0.00010 0.00005 3.12471 D13 3.12202 -0.00002 -0.00026 -0.00026 -0.00052 3.12150 D14 -0.03550 -0.00002 -0.00039 -0.00023 -0.00062 -0.03612 D15 0.01595 -0.00001 0.00205 0.00063 0.00268 0.01863 D16 -2.11654 -0.00001 0.00177 0.00097 0.00274 -2.11380 D17 2.16640 0.00002 0.00203 0.00093 0.00296 2.16936 D18 -3.14091 0.00000 0.00193 0.00066 0.00258 -3.13833 D19 1.00978 -0.00001 0.00165 0.00100 0.00265 1.01243 D20 -0.99046 0.00003 0.00191 0.00096 0.00287 -0.98759 D21 1.22728 0.00000 -0.00158 0.00013 -0.00145 1.22583 D22 -2.92928 -0.00001 -0.00149 -0.00022 -0.00171 -2.93098 D23 -0.92137 0.00000 -0.00132 -0.00023 -0.00155 -0.92292 D24 -0.94196 0.00000 -0.00145 -0.00001 -0.00146 -0.94342 D25 1.18467 -0.00001 -0.00136 -0.00036 -0.00172 1.18295 D26 -3.09061 0.00001 -0.00119 -0.00037 -0.00156 -3.09217 D27 -2.97245 -0.00001 -0.00158 -0.00001 -0.00159 -2.97404 D28 -0.84581 -0.00002 -0.00149 -0.00036 -0.00186 -0.84767 D29 1.16209 0.00000 -0.00132 -0.00038 -0.00170 1.16039 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.005319 0.001800 NO RMS Displacement 0.001173 0.001200 YES Predicted change in Energy=-1.411474D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.317829 -0.645578 0.077104 2 1 0 -5.903068 -1.231491 0.759767 3 1 0 -5.477080 -0.833514 -0.969339 4 6 0 -4.453841 0.253429 0.499040 5 1 0 -4.325503 0.412716 1.556257 6 6 0 -1.594689 -1.077545 -0.514557 7 1 0 -0.873233 -1.871065 -0.565104 8 1 0 -2.579056 -1.308162 -0.867111 9 6 0 -1.274076 0.100429 -0.023594 10 1 0 -0.269560 0.259934 0.331025 11 6 0 -3.622091 1.145511 -0.394444 12 1 0 -3.633743 0.776226 -1.413598 13 1 0 -4.078200 2.132921 -0.406481 14 6 0 -2.168306 1.315383 0.094361 15 1 0 -1.707277 2.125054 -0.466475 16 1 0 -2.181834 1.637903 1.133400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073232 0.000000 3 H 1.075046 1.824736 0.000000 4 C 1.316328 2.091225 2.093943 0.000000 5 H 2.071857 2.413819 3.042672 1.076825 0.000000 6 C 3.794527 4.495524 3.916547 3.312646 3.737178 7 H 4.654964 5.240571 4.736595 4.297282 4.651236 8 H 2.971774 3.701576 2.938416 2.796382 3.447349 9 C 4.113224 4.880085 4.408166 3.226060 3.450313 10 H 5.135119 5.843336 5.477667 4.187657 4.239718 11 C 2.511152 3.490730 2.772729 1.511930 2.199321 12 H 2.660802 3.728844 2.487271 2.145707 3.070946 13 H 3.080681 4.001193 3.327673 2.119803 2.621566 14 C 3.710144 4.569221 4.086221 2.552486 2.757798 15 H 4.583445 5.511327 4.818445 3.461042 3.725407 16 H 4.020511 4.713873 4.624722 2.735177 2.505036 6 7 8 9 10 6 C 0.000000 7 H 1.073651 0.000000 8 H 1.070727 1.821510 0.000000 9 C 1.315850 2.083434 2.097289 0.000000 10 H 2.063934 2.389272 3.037799 1.077148 0.000000 11 C 3.011107 4.084737 2.707739 2.596710 3.542600 12 H 2.898704 3.917717 2.399102 2.820788 3.824656 13 H 4.060370 5.131168 3.781623 3.484357 4.307869 14 C 2.534941 3.502222 2.824205 1.513167 2.185227 15 H 3.204939 4.083420 3.564756 2.117289 2.486304 16 H 3.230195 4.112202 3.583173 2.127554 2.489858 11 12 13 14 15 11 C 0.000000 12 H 1.084058 0.000000 13 H 1.087731 1.747126 0.000000 14 C 1.543139 2.170746 2.137032 0.000000 15 H 2.152024 2.535281 2.371695 1.087498 0.000000 16 H 2.156640 3.055769 2.492485 1.088027 1.738425 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 -2.286333 0.706153 -0.021885 2 1 0 -2.961576 1.172654 -0.713442 3 1 0 -2.364215 1.018483 1.003838 4 6 0 -1.412249 -0.198597 -0.409341 5 1 0 -1.367696 -0.485340 -1.446329 6 6 0 1.443251 1.380954 0.160537 7 1 0 2.119598 2.206798 0.045372 8 1 0 0.481781 1.609097 0.572825 9 6 0 1.786932 0.165999 -0.209907 10 1 0 2.764177 0.008975 -0.634858 11 6 0 -0.455867 -0.930207 0.504996 12 1 0 -0.399753 -0.434890 1.467646 13 1 0 -0.851723 -1.927957 0.680930 14 6 0 0.957080 -1.093938 -0.093379 15 1 0 1.511015 -1.803385 0.516942 16 1 0 0.871502 -1.546617 -1.079057 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6999560 2.3981548 1.8684589 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 220.9177921380 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= 8.93D-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\gauche_6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000068 0.000028 -0.000030 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=4723362. 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) = -231.689160187 A.U. after 8 cycles NFock= 8 Conv=0.64D-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 0.000009304 -0.000011307 0.000003529 2 1 0.000001701 0.000000660 -0.000004285 3 1 0.000001880 0.000007379 -0.000002482 4 6 -0.000036570 -0.000001371 0.000009316 5 1 0.000015373 0.000006328 0.000000946 6 6 0.000005145 0.000011249 0.000021983 7 1 0.000003559 0.000001681 -0.000007406 8 1 -0.000020864 -0.000000609 -0.000009207 9 6 -0.000002589 -0.000002337 0.000002720 10 1 0.000006079 0.000013465 0.000004646 11 6 0.000016967 -0.000012263 -0.000026051 12 1 -0.000003619 0.000008453 0.000008820 13 1 -0.000005511 0.000006079 0.000002267 14 6 -0.000005352 -0.000034972 0.000009783 15 1 0.000005694 0.000008160 0.000000449 16 1 0.000008805 -0.000000595 -0.000015028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036570 RMS 0.000011730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024945 RMS 0.000007945 Search for a local minimum. Step number 21 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 11 12 13 14 15 16 17 18 19 20 21 DE= -2.00D-07 DEPred=-1.41D-07 R= 1.42D+00 Trust test= 1.42D+00 RLast= 8.44D-03 DXMaxT set to 2.40D+00 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 ITU= 0 Eigenvalues --- 0.00164 0.00197 0.00575 0.01749 0.02294 Eigenvalues --- 0.02777 0.02972 0.03699 0.04230 0.04388 Eigenvalues --- 0.04968 0.05362 0.05515 0.09799 0.10463 Eigenvalues --- 0.12649 0.13768 0.14427 0.15708 0.16015 Eigenvalues --- 0.16065 0.16302 0.16670 0.19240 0.20785 Eigenvalues --- 0.21832 0.24439 0.30032 0.30918 0.36954 Eigenvalues --- 0.37096 0.37229 0.37232 0.37240 0.37281 Eigenvalues --- 0.37370 0.37607 0.38465 0.39904 0.44687 Eigenvalues --- 0.54834 0.61017 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-9.60931495D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.97708 0.22042 -0.35155 0.01242 0.14162 Iteration 1 RMS(Cart)= 0.00020556 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02811 0.00000 -0.00001 0.00000 -0.00001 2.02810 R2 2.03154 0.00000 0.00000 0.00000 0.00000 2.03154 R3 2.48750 -0.00001 0.00000 -0.00001 -0.00001 2.48749 R4 2.03490 0.00000 -0.00001 0.00001 0.00000 2.03491 R5 2.85713 0.00001 0.00009 -0.00004 0.00005 2.85719 R6 2.02891 0.00000 0.00001 0.00000 0.00001 2.02891 R7 2.02338 0.00002 0.00002 0.00003 0.00005 2.02343 R8 2.48660 -0.00001 -0.00003 0.00002 -0.00001 2.48658 R9 2.03551 0.00001 0.00002 0.00001 0.00002 2.03554 R10 2.85947 -0.00002 -0.00001 -0.00005 -0.00005 2.85942 R11 2.04857 -0.00001 -0.00003 0.00000 -0.00003 2.04854 R12 2.05551 0.00001 0.00001 0.00001 0.00002 2.05553 R13 2.91611 0.00000 -0.00001 0.00001 0.00000 2.91611 R14 2.05507 0.00001 0.00000 0.00002 0.00002 2.05509 R15 2.05607 -0.00001 -0.00002 -0.00001 -0.00003 2.05605 A1 2.02967 0.00000 0.00001 0.00001 0.00002 2.02970 A2 2.12572 0.00001 0.00005 0.00001 0.00006 2.12578 A3 2.12779 -0.00001 -0.00007 -0.00001 -0.00008 2.12771 A4 2.08743 0.00002 0.00012 0.00001 0.00013 2.08756 A5 2.18294 -0.00001 -0.00004 -0.00001 -0.00006 2.18289 A6 2.01236 -0.00001 -0.00007 0.00001 -0.00006 2.01230 A7 2.02983 0.00000 0.00000 0.00001 0.00001 2.02984 A8 2.11237 0.00000 -0.00001 0.00003 0.00002 2.11238 A9 2.14084 0.00000 0.00001 -0.00004 -0.00003 2.14082 A10 2.07445 0.00002 0.00003 0.00008 0.00011 2.07455 A11 2.21916 -0.00002 0.00001 -0.00007 -0.00005 2.21911 A12 1.98948 0.00000 -0.00004 -0.00001 -0.00005 1.98942 A13 1.92695 0.00000 0.00002 0.00001 0.00003 1.92697 A14 1.88754 0.00000 -0.00003 -0.00001 -0.00004 1.88750 A15 1.97799 -0.00001 -0.00002 0.00000 -0.00002 1.97796 A16 1.86954 0.00000 -0.00001 -0.00001 -0.00002 1.86952 A17 1.92348 0.00000 0.00004 0.00001 0.00005 1.92353 A18 1.87404 0.00000 0.00000 0.00000 0.00000 1.87404 A19 2.03048 0.00001 0.00006 0.00002 0.00008 2.03056 A20 1.88290 0.00000 -0.00003 0.00001 -0.00002 1.88289 A21 1.89631 -0.00001 -0.00009 0.00006 -0.00003 1.89629 A22 1.89441 0.00000 0.00002 -0.00002 0.00000 1.89441 A23 1.90013 0.00001 0.00006 -0.00002 0.00004 1.90017 A24 1.85154 0.00000 -0.00003 -0.00007 -0.00010 1.85144 D1 -0.00155 0.00000 0.00005 0.00016 0.00021 -0.00134 D2 -3.10918 0.00000 -0.00008 -0.00006 -0.00014 -3.10932 D3 3.13942 0.00000 0.00004 0.00002 0.00006 3.13948 D4 0.03179 -0.00001 -0.00009 -0.00020 -0.00029 0.03150 D5 -0.25932 0.00001 -0.00002 0.00034 0.00032 -0.25901 D6 1.78093 0.00000 -0.00004 0.00032 0.00028 1.78121 D7 -2.42670 0.00000 -0.00007 0.00031 0.00024 -2.42645 D8 2.91493 0.00000 -0.00014 0.00012 -0.00002 2.91491 D9 -1.32800 0.00000 -0.00016 0.00011 -0.00006 -1.32805 D10 0.74756 0.00000 -0.00019 0.00010 -0.00009 0.74747 D11 -0.00085 -0.00001 -0.00018 0.00006 -0.00012 -0.00097 D12 3.12471 -0.00001 -0.00020 0.00002 -0.00019 3.12453 D13 3.12150 0.00000 -0.00001 0.00012 0.00011 3.12161 D14 -0.03612 0.00000 -0.00003 0.00007 0.00004 -0.03608 D15 0.01863 0.00000 -0.00015 0.00010 -0.00005 0.01858 D16 -2.11380 0.00000 -0.00020 0.00010 -0.00009 -2.11389 D17 2.16936 0.00000 -0.00010 0.00014 0.00004 2.16940 D18 -3.13833 0.00000 -0.00018 0.00006 -0.00012 -3.13845 D19 1.01243 -0.00001 -0.00022 0.00006 -0.00016 1.01227 D20 -0.98759 0.00000 -0.00012 0.00010 -0.00003 -0.98762 D21 1.22583 0.00000 -0.00019 -0.00001 -0.00019 1.22564 D22 -2.93098 0.00000 -0.00017 0.00001 -0.00016 -2.93114 D23 -0.92292 0.00000 -0.00016 -0.00009 -0.00025 -0.92317 D24 -0.94342 0.00000 -0.00022 -0.00002 -0.00025 -0.94367 D25 1.18295 0.00000 -0.00021 -0.00001 -0.00021 1.18273 D26 -3.09217 0.00000 -0.00020 -0.00011 -0.00031 -3.09248 D27 -2.97404 0.00000 -0.00024 -0.00002 -0.00025 -2.97430 D28 -0.84767 0.00000 -0.00022 0.00000 -0.00022 -0.84789 D29 1.16039 0.00000 -0.00021 -0.00010 -0.00031 1.16008 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000536 0.001800 YES RMS Displacement 0.000206 0.001200 YES Predicted change in Energy=-1.604293D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0732 -DE/DX = 0.0 ! ! R2 R(1,3) 1.075 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3163 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0768 -DE/DX = 0.0 ! ! R5 R(4,11) 1.5119 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0737 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0707 -DE/DX = 0.0 ! ! R8 R(6,9) 1.3158 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0771 -DE/DX = 0.0 ! ! R10 R(9,14) 1.5132 -DE/DX = 0.0 ! ! R11 R(11,12) 1.0841 -DE/DX = 0.0 ! ! R12 R(11,13) 1.0877 -DE/DX = 0.0 ! ! R13 R(11,14) 1.5431 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0875 -DE/DX = 0.0 ! ! R15 R(14,16) 1.088 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2917 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.795 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.9133 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.601 -DE/DX = 0.0 ! ! A5 A(1,4,11) 125.0734 -DE/DX = 0.0 ! ! A6 A(5,4,11) 115.2996 -DE/DX = 0.0 ! ! A7 A(7,6,8) 116.3005 -DE/DX = 0.0 ! ! A8 A(7,6,9) 121.0297 -DE/DX = 0.0 ! ! A9 A(8,6,9) 122.6613 -DE/DX = 0.0 ! ! A10 A(6,9,10) 118.8571 -DE/DX = 0.0 ! ! A11 A(6,9,14) 127.1486 -DE/DX = 0.0 ! ! A12 A(10,9,14) 113.9887 -DE/DX = 0.0 ! ! A13 A(4,11,12) 110.4058 -DE/DX = 0.0 ! ! A14 A(4,11,13) 108.1479 -DE/DX = 0.0 ! ! A15 A(4,11,14) 113.3303 -DE/DX = 0.0 ! ! A16 A(12,11,13) 107.1169 -DE/DX = 0.0 ! ! A17 A(12,11,14) 110.2075 -DE/DX = 0.0 ! ! A18 A(13,11,14) 107.3746 -DE/DX = 0.0 ! ! A19 A(9,14,11) 116.3381 -DE/DX = 0.0 ! ! A20 A(9,14,15) 107.8824 -DE/DX = 0.0 ! ! A21 A(9,14,16) 108.6507 -DE/DX = 0.0 ! ! A22 A(11,14,15) 108.5414 -DE/DX = 0.0 ! ! A23 A(11,14,16) 108.8696 -DE/DX = 0.0 ! ! A24 A(15,14,16) 106.0852 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -0.0888 -DE/DX = 0.0 ! ! D2 D(2,1,4,11) -178.1427 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 179.8753 -DE/DX = 0.0 ! ! D4 D(3,1,4,11) 1.8214 -DE/DX = 0.0 ! ! D5 D(1,4,11,12) -14.8582 -DE/DX = 0.0 ! ! D6 D(1,4,11,13) 102.0398 -DE/DX = 0.0 ! ! D7 D(1,4,11,14) -139.0394 -DE/DX = 0.0 ! ! D8 D(5,4,11,12) 167.0133 -DE/DX = 0.0 ! ! D9 D(5,4,11,13) -76.0887 -DE/DX = 0.0 ! ! D10 D(5,4,11,14) 42.8321 -DE/DX = 0.0 ! ! D11 D(7,6,9,10) -0.049 -DE/DX = 0.0 ! ! D12 D(7,6,9,14) 179.0328 -DE/DX = 0.0 ! ! D13 D(8,6,9,10) 178.8486 -DE/DX = 0.0 ! ! D14 D(8,6,9,14) -2.0696 -DE/DX = 0.0 ! ! D15 D(6,9,14,11) 1.0673 -DE/DX = 0.0 ! ! D16 D(6,9,14,15) -121.1118 -DE/DX = 0.0 ! ! D17 D(6,9,14,16) 124.2953 -DE/DX = 0.0 ! ! D18 D(10,9,14,11) -179.8129 -DE/DX = 0.0 ! ! D19 D(10,9,14,15) 58.008 -DE/DX = 0.0 ! ! D20 D(10,9,14,16) -56.585 -DE/DX = 0.0 ! ! D21 D(4,11,14,9) 70.2349 -DE/DX = 0.0 ! ! D22 D(4,11,14,15) -167.933 -DE/DX = 0.0 ! ! D23 D(4,11,14,16) -52.8793 -DE/DX = 0.0 ! ! D24 D(12,11,14,9) -54.0542 -DE/DX = 0.0 ! ! D25 D(12,11,14,15) 67.7779 -DE/DX = 0.0 ! ! D26 D(12,11,14,16) -177.1684 -DE/DX = 0.0 ! ! D27 D(13,11,14,9) -170.4001 -DE/DX = 0.0 ! ! D28 D(13,11,14,15) -48.5679 -DE/DX = 0.0 ! ! D29 D(13,11,14,16) 66.4857 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.317829 -0.645578 0.077104 2 1 0 -5.903068 -1.231491 0.759767 3 1 0 -5.477080 -0.833514 -0.969339 4 6 0 -4.453841 0.253429 0.499040 5 1 0 -4.325503 0.412716 1.556257 6 6 0 -1.594689 -1.077545 -0.514557 7 1 0 -0.873233 -1.871065 -0.565104 8 1 0 -2.579056 -1.308162 -0.867111 9 6 0 -1.274076 0.100429 -0.023594 10 1 0 -0.269560 0.259934 0.331025 11 6 0 -3.622091 1.145511 -0.394444 12 1 0 -3.633743 0.776226 -1.413598 13 1 0 -4.078200 2.132921 -0.406481 14 6 0 -2.168306 1.315383 0.094361 15 1 0 -1.707277 2.125054 -0.466475 16 1 0 -2.181834 1.637903 1.133400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073232 0.000000 3 H 1.075046 1.824736 0.000000 4 C 1.316328 2.091225 2.093943 0.000000 5 H 2.071857 2.413819 3.042672 1.076825 0.000000 6 C 3.794527 4.495524 3.916547 3.312646 3.737178 7 H 4.654964 5.240571 4.736595 4.297282 4.651236 8 H 2.971774 3.701576 2.938416 2.796382 3.447349 9 C 4.113224 4.880085 4.408166 3.226060 3.450313 10 H 5.135119 5.843336 5.477667 4.187657 4.239718 11 C 2.511152 3.490730 2.772729 1.511930 2.199321 12 H 2.660802 3.728844 2.487271 2.145707 3.070946 13 H 3.080681 4.001193 3.327673 2.119803 2.621566 14 C 3.710144 4.569221 4.086221 2.552486 2.757798 15 H 4.583445 5.511327 4.818445 3.461042 3.725407 16 H 4.020511 4.713873 4.624722 2.735177 2.505036 6 7 8 9 10 6 C 0.000000 7 H 1.073651 0.000000 8 H 1.070727 1.821510 0.000000 9 C 1.315850 2.083434 2.097289 0.000000 10 H 2.063934 2.389272 3.037799 1.077148 0.000000 11 C 3.011107 4.084737 2.707739 2.596710 3.542600 12 H 2.898704 3.917717 2.399102 2.820788 3.824656 13 H 4.060370 5.131168 3.781623 3.484357 4.307869 14 C 2.534941 3.502222 2.824205 1.513167 2.185227 15 H 3.204939 4.083420 3.564756 2.117289 2.486304 16 H 3.230195 4.112202 3.583173 2.127554 2.489858 11 12 13 14 15 11 C 0.000000 12 H 1.084058 0.000000 13 H 1.087731 1.747126 0.000000 14 C 1.543139 2.170746 2.137032 0.000000 15 H 2.152024 2.535281 2.371695 1.087498 0.000000 16 H 2.156640 3.055769 2.492485 1.088027 1.738425 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 -2.286333 0.706153 -0.021885 2 1 0 -2.961576 1.172654 -0.713442 3 1 0 -2.364215 1.018483 1.003838 4 6 0 -1.412249 -0.198597 -0.409341 5 1 0 -1.367696 -0.485340 -1.446329 6 6 0 1.443251 1.380954 0.160537 7 1 0 2.119598 2.206798 0.045372 8 1 0 0.481781 1.609097 0.572825 9 6 0 1.786932 0.165999 -0.209907 10 1 0 2.764177 0.008975 -0.634858 11 6 0 -0.455867 -0.930207 0.504996 12 1 0 -0.399753 -0.434890 1.467646 13 1 0 -0.851723 -1.927957 0.680930 14 6 0 0.957080 -1.093938 -0.093379 15 1 0 1.511015 -1.803385 0.516942 16 1 0 0.871502 -1.546617 -1.079057 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6999560 2.3981548 1.8684589 ********************************************************************** 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 -- -11.17270 -11.17042 -11.16953 -11.16832 -11.15538 Alpha occ. eigenvalues -- -11.15113 -1.09934 -1.04625 -0.97694 -0.87550 Alpha occ. eigenvalues -- -0.76396 -0.73577 -0.65623 -0.63294 -0.61761 Alpha occ. eigenvalues -- -0.57447 -0.55081 -0.54386 -0.48577 -0.47725 Alpha occ. eigenvalues -- -0.46970 -0.36523 -0.35145 Alpha virt. eigenvalues -- 0.18784 0.19985 0.27426 0.29063 0.30542 Alpha virt. eigenvalues -- 0.32661 0.34769 0.35550 0.36305 0.37388 Alpha virt. eigenvalues -- 0.39141 0.39762 0.42511 0.50952 0.52382 Alpha virt. eigenvalues -- 0.59568 0.61772 0.87420 0.88867 0.92700 Alpha virt. eigenvalues -- 0.96034 0.97486 1.02558 1.02893 1.05966 Alpha virt. eigenvalues -- 1.08891 1.09457 1.11624 1.12304 1.14122 Alpha virt. eigenvalues -- 1.20392 1.23740 1.29960 1.34394 1.34919 Alpha virt. eigenvalues -- 1.37244 1.37799 1.39578 1.41211 1.43919 Alpha virt. eigenvalues -- 1.45566 1.48266 1.57858 1.63412 1.67193 Alpha virt. eigenvalues -- 1.73038 1.77553 2.02161 2.05140 2.26910 Alpha virt. eigenvalues -- 2.57193 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.197727 0.396766 0.400333 0.546568 -0.039830 -0.001600 2 H 0.396766 0.465364 -0.021720 -0.050913 -0.002194 0.000009 3 H 0.400333 -0.021720 0.472049 -0.055812 0.002297 -0.000025 4 C 0.546568 -0.050913 -0.055812 5.271379 0.398277 -0.003289 5 H -0.039830 -0.002194 0.002297 0.398277 0.456253 -0.000007 6 C -0.001600 0.000009 -0.000025 -0.003289 -0.000007 5.207944 7 H 0.000015 0.000000 0.000000 0.000030 0.000000 0.396979 8 H 0.002507 0.000011 0.000276 0.001550 0.000087 0.394868 9 C 0.000093 0.000000 -0.000004 0.004361 0.000289 0.547561 10 H 0.000000 0.000000 0.000000 -0.000058 -0.000009 -0.045023 11 C -0.079086 0.002574 -0.001586 0.264591 -0.040457 -0.002013 12 H 0.001948 0.000043 0.002021 -0.049050 0.002112 0.001616 13 H -0.000596 -0.000071 0.000127 -0.050414 0.000518 -0.000061 14 C 0.001827 -0.000067 0.000025 -0.084691 -0.000978 -0.069241 15 H -0.000045 0.000000 0.000000 0.003670 -0.000016 0.000785 16 H 0.000102 0.000000 0.000003 -0.002435 0.002457 0.001095 7 8 9 10 11 12 1 C 0.000015 0.002507 0.000093 0.000000 -0.079086 0.001948 2 H 0.000000 0.000011 0.000000 0.000000 0.002574 0.000043 3 H 0.000000 0.000276 -0.000004 0.000000 -0.001586 0.002021 4 C 0.000030 0.001550 0.004361 -0.000058 0.264591 -0.049050 5 H 0.000000 0.000087 0.000289 -0.000009 -0.040457 0.002112 6 C 0.396979 0.394868 0.547561 -0.045023 -0.002013 0.001616 7 H 0.469745 -0.021079 -0.052785 -0.002800 -0.000002 -0.000025 8 H -0.021079 0.450795 -0.048621 0.002184 -0.001656 0.000412 9 C -0.052785 -0.048621 5.253974 0.404304 -0.071139 -0.001171 10 H -0.002800 0.002184 0.404304 0.466385 0.002197 0.000004 11 C -0.000002 -0.001656 -0.071139 0.002197 5.445824 0.390943 12 H -0.000025 0.000412 -0.001171 0.000004 0.390943 0.491484 13 H 0.000000 0.000124 0.003430 -0.000030 0.388924 -0.023217 14 C 0.002568 -0.003628 0.263895 -0.042541 0.254136 -0.039266 15 H -0.000055 0.000054 -0.050222 -0.000552 -0.040386 -0.001613 16 H -0.000053 0.000062 -0.049245 -0.000602 -0.043159 0.003138 13 14 15 16 1 C -0.000596 0.001827 -0.000045 0.000102 2 H -0.000071 -0.000067 0.000000 0.000000 3 H 0.000127 0.000025 0.000000 0.000003 4 C -0.050414 -0.084691 0.003670 -0.002435 5 H 0.000518 -0.000978 -0.000016 0.002457 6 C -0.000061 -0.069241 0.000785 0.001095 7 H 0.000000 0.002568 -0.000055 -0.000053 8 H 0.000124 -0.003628 0.000054 0.000062 9 C 0.003430 0.263895 -0.050222 -0.049245 10 H -0.000030 -0.042541 -0.000552 -0.000602 11 C 0.388924 0.254136 -0.040386 -0.043159 12 H -0.023217 -0.039266 -0.001613 0.003138 13 H 0.501100 -0.046786 -0.002448 -0.000898 14 C -0.046786 5.439329 0.388651 0.382867 15 H -0.002448 0.388651 0.507654 -0.029118 16 H -0.000898 0.382867 -0.029118 0.519197 Mulliken charges: 1 1 C -0.426728 2 H 0.210196 3 H 0.202017 4 C -0.193763 5 H 0.221201 6 C -0.429599 7 H 0.207462 8 H 0.222055 9 C -0.204721 10 H 0.216541 11 C -0.469705 12 H 0.220621 13 H 0.230297 14 C -0.446101 15 H 0.223640 16 H 0.216586 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014515 4 C 0.027438 6 C -0.000082 9 C 0.011820 11 C -0.018786 14 C -0.005874 Electronic spatial extent (au): = 702.3125 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1280 Y= -0.5197 Z= -0.0291 Tot= 0.5360 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.0989 YY= -37.8968 ZZ= -38.9858 XY= -1.4891 XZ= -0.7028 YZ= 0.9621 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4384 YY= 0.7637 ZZ= -0.3253 XY= -1.4891 XZ= -0.7028 YZ= 0.9621 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.2898 YYY= 0.1511 ZZZ= -0.6333 XYY= 1.6977 XXY= 5.1658 XXZ= -4.5811 XZZ= -4.2997 YZZ= -1.6713 YYZ= 1.5578 XYZ= -0.5777 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -611.5128 YYYY= -260.9074 ZZZZ= -88.6524 XXXY= -16.2437 XXXZ= -5.1110 YYYX= 5.9785 YYYZ= 0.4058 ZZZX= -0.1236 ZZZY= 3.3095 XXYY= -137.9849 XXZZ= -116.5575 YYZZ= -60.3633 XXYZ= -2.5651 YYXZ= 0.1639 ZZXY= -5.1081 N-N= 2.209177921380D+02 E-N=-9.800646189105D+02 KE= 2.312718485612D+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||gauche 6 ||0,1|C,-5.3178292532,-0.6455778914,0.0771039593|H,-5.9030678555,-1.23 14905379,0.7597673899|H,-5.4770799245,-0.8335135035,-0.9693389767|C,-4 .4538409165,0.2534285583,0.4990399445|H,-4.3255029639,0.41271601,1.556 2574466|C,-1.5946886816,-1.0775453806,-0.5145568826|H,-0.8732325917,-1 .8710647227,-0.5651041809|H,-2.5790556955,-1.3081623318,-0.8671107115| C,-1.2740758401,0.1004287475,-0.0235936659|H,-0.2695604882,0.259933597 7,0.3310250436|C,-3.6220909152,1.1455111894,-0.3944435373|H,-3.6337430 083,0.7762263398,-1.4135975573|H,-4.078199965,2.1329213165,-0.40648063 22|C,-2.1683055146,1.315383172,0.0943610473|H,-1.7072768228,2.12505404 19,-0.4664746489|H,-2.1818342033,1.6379025846,1.133400022||Version=EM6 4W-G09RevD.01|State=1-A|HF=-231.6891602|RMSD=6.354e-009|RMSF=1.173e-00 5|Dipole=0.0417364,0.2040678,0.033016|Quadrupole=-0.3333955,0.4971795, -0.163784,1.0557383,0.6325931,0.7394013|PG=C01 [X(C6H10)]||@ THE PROBLEM WITH THE LADDER OF SUCCESS IS YOU CAN'T CLIMB IT WHILE YOU'RE TWIDDLING YOUR THUMBS. Job cpu time: 0 days 0 hours 1 minutes 15.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 17 18:30:13 2015.