Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5008. 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 12-Oct-2015 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\react_gauche3.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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.59611 -1.37974 -0.16433 H -0.33376 -1.2472 -0.67684 C 1.23502 -0.30964 0.36788 H 0.80959 0.66781 0.27558 H 2.16489 -0.44218 0.88039 C 1.2084 -2.78653 -0.03148 H 1.77773 -2.84379 0.87267 H 0.42544 -3.5154 -0.00671 C 2.12815 -3.06187 -1.23557 H 2.55357 -4.03931 -1.14327 H 1.55882 -3.00461 -2.13972 C 3.25503 -2.01283 -1.27122 H 3.08199 -1.02857 -0.88888 C 4.46584 -2.33629 -1.78685 H 4.63888 -3.32055 -2.16919 H 5.2488 -1.60741 -1.81162 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) 1.3552 estimate D2E/DX2 ! ! R3 R(1,6) 1.54 estimate D2E/DX2 ! ! R4 R(3,4) 1.07 estimate D2E/DX2 ! ! R5 R(3,5) 1.07 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) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,6) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,6) 120.0 estimate D2E/DX2 ! ! A4 A(1,3,4) 120.0 estimate D2E/DX2 ! ! A5 A(1,3,5) 120.0 estimate D2E/DX2 ! ! A6 A(4,3,5) 120.0 estimate D2E/DX2 ! ! A7 A(1,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(1,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(1,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 0.0001 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 179.9999 estimate D2E/DX2 ! ! D3 D(6,1,3,4) -179.9999 estimate D2E/DX2 ! ! D4 D(6,1,3,5) -0.0001 estimate D2E/DX2 ! ! D5 D(2,1,6,7) -150.0 estimate D2E/DX2 ! ! D6 D(2,1,6,8) -30.0 estimate D2E/DX2 ! ! D7 D(2,1,6,9) 90.0 estimate D2E/DX2 ! ! D8 D(3,1,6,7) 30.0 estimate D2E/DX2 ! ! D9 D(3,1,6,8) 150.0 estimate D2E/DX2 ! ! D10 D(3,1,6,9) -90.0 estimate D2E/DX2 ! ! D11 D(1,6,9,10) 180.0 estimate D2E/DX2 ! ! D12 D(1,6,9,11) -60.0 estimate D2E/DX2 ! ! D13 D(1,6,9,12) 60.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 60.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 180.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -60.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -60.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 60.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 180.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -30.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 150.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -150.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 30.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 90.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -90.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) -0.0001 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 179.9999 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 179.9999 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -0.0001 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.596110 -1.379739 -0.164330 2 1 0 -0.333763 -1.247195 -0.676843 3 6 0 1.235018 -0.309638 0.367880 4 1 0 0.809595 0.667805 0.275576 5 1 0 2.164890 -0.442183 0.880394 6 6 0 1.208399 -2.786527 -0.031479 7 1 0 1.777732 -2.843788 0.872667 8 1 0 0.425439 -3.515403 -0.006709 9 6 0 2.128151 -3.061866 -1.235574 10 1 0 2.553573 -4.039310 -1.143269 11 1 0 1.558818 -3.004606 -2.139721 12 6 0 3.255028 -2.012830 -1.271224 13 1 0 3.081987 -1.028568 -0.888881 14 6 0 4.465843 -2.336287 -1.786850 15 1 0 4.638884 -3.320549 -2.169191 16 1 0 5.248803 -1.607410 -1.811620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.355200 2.105120 0.000000 4 H 2.105120 2.425200 1.070000 0.000000 5 H 2.105120 3.052261 1.070000 1.853294 0.000000 6 C 1.540000 2.272510 2.509019 3.490808 2.691159 7 H 2.148263 3.067328 2.640315 3.691218 2.432624 8 H 2.148263 2.483995 3.327561 4.210284 3.641061 9 C 2.514809 3.109057 3.308098 4.234692 3.367701 10 H 3.444314 4.043534 4.234691 5.216465 4.145553 11 H 2.732978 2.968226 3.695370 4.458878 4.006797 12 C 2.948875 3.717379 3.109335 3.944431 2.878332 13 H 2.613022 3.429302 2.346829 3.065520 2.077318 14 C 4.303765 5.045241 4.380456 5.162007 3.999525 15 H 4.912254 5.590449 5.204673 6.045437 4.868840 16 H 4.940947 5.708110 4.748148 5.407362 4.256197 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 2.468846 2.468846 1.070000 0.000000 11 H 2.148263 3.024610 2.468846 1.070000 1.747303 12 C 2.514809 2.732978 3.444314 1.540000 2.148263 13 H 2.708485 2.845902 3.744306 2.272510 3.067328 14 C 3.727598 3.815302 4.569911 2.509019 2.640315 15 H 4.077159 4.203141 4.739981 2.691159 2.432624 16 H 4.569911 4.558768 5.492084 3.490808 3.691219 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.790944 1.070000 0.000000 14 C 3.003658 1.355200 2.105120 0.000000 15 H 3.096368 2.105120 3.052261 1.070000 0.000000 16 H 3.959267 2.105120 2.425200 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.726676 0.079429 -0.315447 2 1 0 2.289863 0.403569 -1.165537 3 6 0 1.827623 -1.201293 0.115979 4 1 0 2.470515 -1.888348 -0.393478 5 1 0 1.264437 -1.525433 0.966070 6 6 0 0.801395 1.068275 0.417792 7 1 0 0.740313 0.799872 1.451779 8 1 0 1.196146 2.058838 0.329154 9 6 0 -0.604119 1.017752 -0.209565 10 1 0 -1.247009 1.704808 0.299893 11 1 0 -0.543037 1.286156 -1.243552 12 6 0 -1.172265 -0.407918 -0.081993 13 1 0 -0.510798 -1.248949 -0.076688 14 6 0 -2.510009 -0.597307 0.023553 15 1 0 -3.171476 0.243725 0.018251 16 1 0 -2.904760 -1.587870 0.112190 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3169761 2.2334482 1.7705371 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 219.9050711815 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.01D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723204. 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) = -231.676752117 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0022 ********************************************************************** 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 -- -11.17997 -11.16885 -11.16657 -11.16528 -11.16264 Alpha occ. eigenvalues -- -11.15392 -1.09756 -1.03453 -0.97231 -0.85997 Alpha occ. eigenvalues -- -0.76128 -0.75865 -0.64856 -0.63878 -0.60286 Alpha occ. eigenvalues -- -0.58365 -0.55258 -0.52652 -0.51251 -0.47251 Alpha occ. eigenvalues -- -0.46198 -0.35871 -0.34363 Alpha virt. eigenvalues -- 0.16801 0.18578 0.28937 0.30337 0.31132 Alpha virt. eigenvalues -- 0.31679 0.33853 0.36073 0.36498 0.38008 Alpha virt. eigenvalues -- 0.38647 0.41196 0.44500 0.48490 0.52576 Alpha virt. eigenvalues -- 0.56277 0.57270 0.85692 0.91536 0.94110 Alpha virt. eigenvalues -- 0.96642 0.98981 1.01443 1.02254 1.05358 Alpha virt. eigenvalues -- 1.06843 1.09116 1.10420 1.12192 1.14090 Alpha virt. eigenvalues -- 1.19080 1.21981 1.28625 1.31965 1.34859 Alpha virt. eigenvalues -- 1.35948 1.38327 1.40005 1.41789 1.44050 Alpha virt. eigenvalues -- 1.45901 1.47543 1.63423 1.67467 1.68899 Alpha virt. eigenvalues -- 1.74220 1.81891 2.00629 2.09464 2.27816 Alpha virt. eigenvalues -- 2.54950 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.314398 0.400334 0.520198 -0.049547 -0.054743 0.282186 2 H 0.400334 0.440352 -0.039669 -0.001310 0.001916 -0.029946 3 C 0.520198 -0.039669 5.248869 0.394429 0.402259 -0.090268 4 H -0.049547 -0.001310 0.394429 0.458660 -0.018301 0.002470 5 H -0.054743 0.001916 0.402259 -0.018301 0.461584 -0.001637 6 C 0.282186 -0.029946 -0.090268 0.002470 -0.001637 5.452833 7 H -0.045882 0.001593 -0.000395 0.000054 0.001537 0.392583 8 H -0.041960 -0.001477 0.002704 -0.000055 0.000026 0.389766 9 C -0.098249 0.001051 0.001246 -0.000066 0.000337 0.238590 10 H 0.004044 -0.000031 -0.000082 0.000001 -0.000012 -0.039045 11 H -0.001067 0.000496 0.000365 0.000001 0.000022 -0.045897 12 C -0.010218 0.000035 -0.008251 0.000148 -0.000752 -0.086644 13 H 0.001800 0.000092 -0.000667 0.000296 -0.001373 -0.002845 14 C 0.000353 -0.000001 0.000239 -0.000001 0.000071 0.002572 15 H -0.000008 0.000000 -0.000004 0.000000 -0.000001 0.000010 16 H 0.000003 0.000000 0.000009 0.000000 0.000000 -0.000077 7 8 9 10 11 12 1 C -0.045882 -0.041960 -0.098249 0.004044 -0.001067 -0.010218 2 H 0.001593 -0.001477 0.001051 -0.000031 0.000496 0.000035 3 C -0.000395 0.002704 0.001246 -0.000082 0.000365 -0.008251 4 H 0.000054 -0.000055 -0.000066 0.000001 0.000001 0.000148 5 H 0.001537 0.000026 0.000337 -0.000012 0.000022 -0.000752 6 C 0.392583 0.389766 0.238590 -0.039045 -0.045897 -0.086644 7 H 0.481330 -0.021227 -0.044586 -0.001289 0.003191 -0.000737 8 H -0.021227 0.491407 -0.042348 -0.001685 -0.001221 0.003946 9 C -0.044586 -0.042348 5.454203 0.391913 0.383575 0.278474 10 H -0.001289 -0.001685 0.391913 0.484523 -0.021920 -0.045841 11 H 0.003191 -0.001221 0.383575 -0.021920 0.498790 -0.047190 12 C -0.000737 0.003946 0.278474 -0.045841 -0.047190 5.327861 13 H 0.000623 0.000022 -0.031979 0.001719 0.001069 0.391795 14 C 0.000224 -0.000046 -0.084854 0.000227 -0.001183 0.533945 15 H 0.000006 -0.000001 -0.001427 0.001543 0.000259 -0.054636 16 H -0.000003 0.000001 0.002626 0.000056 -0.000061 -0.051971 13 14 15 16 1 C 0.001800 0.000353 -0.000008 0.000003 2 H 0.000092 -0.000001 0.000000 0.000000 3 C -0.000667 0.000239 -0.000004 0.000009 4 H 0.000296 -0.000001 0.000000 0.000000 5 H -0.001373 0.000071 -0.000001 0.000000 6 C -0.002845 0.002572 0.000010 -0.000077 7 H 0.000623 0.000224 0.000006 -0.000003 8 H 0.000022 -0.000046 -0.000001 0.000001 9 C -0.031979 -0.084854 -0.001427 0.002626 10 H 0.001719 0.000227 0.001543 0.000056 11 H 0.001069 -0.001183 0.000259 -0.000061 12 C 0.391795 0.533945 -0.054636 -0.051971 13 H 0.421471 -0.037175 0.001835 -0.000871 14 C -0.037175 5.218814 0.400058 0.395432 15 H 0.001835 0.400058 0.469008 -0.019343 16 H -0.000871 0.395432 -0.019343 0.467298 Mulliken charges: 1 1 C -0.221642 2 H 0.226565 3 C -0.430982 4 H 0.213220 5 H 0.209068 6 C -0.464651 7 H 0.232980 8 H 0.222150 9 C -0.448507 10 H 0.225879 11 H 0.230769 12 C -0.229963 13 H 0.254186 14 C -0.428676 15 H 0.202700 16 H 0.206900 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.004923 3 C -0.008693 6 C -0.009521 9 C 0.008142 12 C 0.024224 14 C -0.019075 Electronic spatial extent (au): = 724.0783 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3057 Y= 0.4038 Z= -0.0850 Tot= 0.5136 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9502 YY= -36.5379 ZZ= -40.3700 XY= -0.6689 XZ= -1.9126 YZ= -0.7782 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9975 YY= 2.4148 ZZ= -1.4173 XY= -0.6689 XZ= -1.9126 YZ= -0.7782 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.9330 YYY= -1.5795 ZZZ= 0.0892 XYY= 0.4086 XXY= 0.0834 XXZ= -4.8926 XZZ= 4.5896 YZZ= 1.9596 YYZ= 0.6946 XYZ= 0.1930 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -671.6555 YYYY= -243.9575 ZZZZ= -76.1417 XXXY= -4.2377 XXXZ= -20.3990 YYYX= 0.1446 YYYZ= -0.5040 ZZZX= -2.3961 ZZZY= -2.7011 XXYY= -140.2711 XXZZ= -132.6801 YYZZ= -55.9153 XXYZ= 1.0639 YYXZ= -3.4510 ZZXY= -2.0969 N-N= 2.199050711815D+02 E-N=-9.779556018539D+02 KE= 2.311595870713D+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 0.033404423 0.024139194 0.032604718 2 1 -0.001757610 -0.002847743 -0.002967356 3 6 -0.034874173 -0.035698329 -0.020108637 4 1 0.003589325 0.004191041 0.001714782 5 1 -0.000681892 0.004923759 0.004924257 6 6 -0.013590791 0.019757248 -0.013844055 7 1 0.003707583 -0.001198576 0.007966689 8 1 -0.006876857 -0.008034295 0.002898735 9 6 0.010262295 0.026475837 0.012034938 10 1 0.004250164 -0.008656028 -0.002077209 11 1 -0.006068389 -0.000433853 -0.009134933 12 6 0.045777070 -0.033566318 -0.027103007 13 1 -0.001909113 -0.004035757 -0.004565396 14 6 -0.045575824 0.017823680 0.022168119 15 1 0.005643593 -0.000921268 -0.001961538 16 1 0.004700197 -0.001918594 -0.002550106 ------------------------------------------------------------------- Cartesian Forces: Max 0.045777070 RMS 0.017586739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.041772596 RMS 0.011908191 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 --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-3.59500547D-02 EMin= 2.36824158D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.941 Iteration 1 RMS(Cart)= 0.29347134 RMS(Int)= 0.01409447 Iteration 2 RMS(Cart)= 0.02373159 RMS(Int)= 0.00121266 Iteration 3 RMS(Cart)= 0.00015804 RMS(Int)= 0.00120646 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00120646 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00260 0.00000 0.00599 0.00599 2.02799 R2 2.56096 -0.04135 0.00000 -0.06768 -0.06768 2.49328 R3 2.91018 -0.00610 0.00000 -0.01789 -0.01789 2.89229 R4 2.02201 0.00225 0.00000 0.00520 0.00520 2.02720 R5 2.02201 0.00116 0.00000 0.00267 0.00267 2.02467 R6 2.02201 0.00877 0.00000 0.02022 0.02022 2.04223 R7 2.02201 0.01057 0.00000 0.02438 0.02438 2.04639 R8 2.91018 0.02145 0.00000 0.06288 0.06288 2.97306 R9 2.02201 0.00942 0.00000 0.02172 0.02172 2.04373 R10 2.02201 0.01092 0.00000 0.02519 0.02519 2.04720 R11 2.91018 -0.00876 0.00000 -0.02569 -0.02569 2.88449 R12 2.02201 -0.00503 0.00000 -0.01161 -0.01161 2.01040 R13 2.56096 -0.04177 0.00000 -0.06837 -0.06837 2.49259 R14 2.02201 0.00246 0.00000 0.00568 0.00568 2.02768 R15 2.02201 0.00219 0.00000 0.00505 0.00505 2.02706 A1 2.09440 -0.00812 0.00000 -0.02598 -0.02637 2.06802 A2 2.09440 -0.01499 0.00000 -0.05901 -0.05937 2.03502 A3 2.09440 0.02311 0.00000 0.08500 0.08462 2.17902 A4 2.09440 0.00325 0.00000 0.01561 0.01538 2.10978 A5 2.09440 0.00412 0.00000 0.01980 0.01958 2.11398 A6 2.09440 -0.00737 0.00000 -0.03541 -0.03564 2.05876 A7 1.91063 -0.00793 0.00000 -0.00290 -0.00796 1.90267 A8 1.91063 -0.01072 0.00000 -0.05451 -0.05208 1.85855 A9 1.91063 0.03171 0.00000 0.12629 0.12478 2.03542 A10 1.91063 0.00290 0.00000 -0.02096 -0.02179 1.88885 A11 1.91063 -0.00361 0.00000 0.01693 0.01315 1.92379 A12 1.91063 -0.01235 0.00000 -0.06484 -0.06262 1.84801 A13 1.91063 -0.00983 0.00000 -0.03710 -0.03557 1.87506 A14 1.91063 -0.00979 0.00000 -0.02105 -0.02386 1.88678 A15 1.91063 0.03918 0.00000 0.15492 0.15423 2.06486 A16 1.91063 0.00415 0.00000 -0.02011 -0.02219 1.88844 A17 1.91063 -0.01453 0.00000 -0.06327 -0.06269 1.84795 A18 1.91063 -0.00918 0.00000 -0.01340 -0.01628 1.89435 A19 2.09440 -0.00740 0.00000 -0.02921 -0.02926 2.06514 A20 2.09440 0.01124 0.00000 0.04133 0.04127 2.13567 A21 2.09440 -0.00384 0.00000 -0.01212 -0.01218 2.08222 A22 2.09440 0.00391 0.00000 0.01879 0.01879 2.11318 A23 2.09440 0.00334 0.00000 0.01603 0.01603 2.11042 A24 2.09440 -0.00725 0.00000 -0.03481 -0.03481 2.05958 D1 0.00000 -0.00208 0.00000 -0.03732 -0.03759 -0.03759 D2 3.14159 -0.00476 0.00000 -0.07751 -0.07777 3.06382 D3 -3.14159 0.00059 0.00000 0.01490 0.01516 -3.12643 D4 0.00000 -0.00209 0.00000 -0.02528 -0.02502 -0.02502 D5 -2.61799 0.00296 0.00000 -0.02904 -0.02910 -2.64709 D6 -0.52360 -0.00491 0.00000 -0.08987 -0.08935 -0.61294 D7 1.57080 -0.00718 0.00000 -0.12534 -0.12637 1.44443 D8 0.52360 0.00029 0.00000 -0.08127 -0.08095 0.44265 D9 2.61799 -0.00758 0.00000 -0.14210 -0.14120 2.47679 D10 -1.57080 -0.00984 0.00000 -0.17756 -0.17822 -1.74902 D11 3.14159 0.00685 0.00000 0.09443 0.09574 -3.04585 D12 -1.04720 -0.00008 0.00000 0.03420 0.03564 -1.01155 D13 1.04720 0.00667 0.00000 0.09977 0.10164 1.14884 D14 1.04720 -0.00064 0.00000 0.01028 0.00911 1.05631 D15 3.14159 -0.00757 0.00000 -0.04995 -0.05098 3.09061 D16 -1.04720 -0.00082 0.00000 0.01562 0.01501 -1.03218 D17 -1.04720 0.00558 0.00000 0.06530 0.06446 -0.98273 D18 1.04720 -0.00135 0.00000 0.00506 0.00437 1.05156 D19 3.14159 0.00540 0.00000 0.07064 0.07036 -3.07123 D20 -0.52360 -0.00297 0.00000 -0.06010 -0.06137 -0.58497 D21 2.61799 -0.00197 0.00000 -0.04042 -0.04176 2.57623 D22 -2.61799 -0.00603 0.00000 -0.07079 -0.06949 -2.68748 D23 0.52360 -0.00503 0.00000 -0.05111 -0.04987 0.47372 D24 1.57080 0.00340 0.00000 0.00079 0.00086 1.57166 D25 -1.57080 0.00441 0.00000 0.02047 0.02047 -1.55032 D26 0.00000 -0.00070 0.00000 -0.01280 -0.01285 -0.01286 D27 3.14159 -0.00076 0.00000 -0.01377 -0.01382 3.12777 D28 3.14159 0.00031 0.00000 0.00689 0.00694 -3.13465 D29 0.00000 0.00024 0.00000 0.00592 0.00597 0.00597 Item Value Threshold Converged? Maximum Force 0.041773 0.000450 NO RMS Force 0.011908 0.000300 NO Maximum Displacement 0.920101 0.001800 NO RMS Displacement 0.287944 0.001200 NO Predicted change in Energy=-2.205114D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.534603 -1.308280 -0.079233 2 1 0 -0.364388 -1.268452 -0.663971 3 6 0 0.894757 -0.233075 0.595309 4 1 0 0.322699 0.672374 0.534447 5 1 0 1.744468 -0.247494 1.247770 6 6 0 1.270662 -2.649753 -0.044570 7 1 0 1.807440 -2.732816 0.889712 8 1 0 0.508804 -3.419003 -0.066960 9 6 0 2.230196 -2.958783 -1.252456 10 1 0 2.591618 -3.970534 -1.128517 11 1 0 1.647303 -2.917068 -2.164653 12 6 0 3.472749 -2.090269 -1.430380 13 1 0 3.415066 -1.064264 -1.155106 14 6 0 4.598418 -2.562212 -1.930339 15 1 0 4.686080 -3.590708 -2.223338 16 1 0 5.454035 -1.927757 -2.056891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073168 0.000000 3 C 1.319387 2.059912 0.000000 4 H 2.084345 2.382247 1.072750 0.000000 5 H 2.085660 3.023968 1.071411 1.837502 0.000000 6 C 1.530534 2.228236 2.528059 3.502916 2.768661 7 H 2.142025 3.045509 2.677381 3.731754 2.511772 8 H 2.110917 2.396613 3.276843 4.139528 3.648815 9 C 2.641145 3.152046 3.553465 4.474021 3.719966 10 H 3.524188 4.031751 4.451910 5.428630 4.497269 11 H 2.859244 3.002812 3.922694 4.682286 4.333670 12 C 3.327131 3.998297 3.768106 4.627694 3.681747 13 H 3.084495 3.816697 3.179116 3.928515 3.038392 14 C 4.638268 5.282702 5.051819 5.900804 4.858326 15 H 5.200137 5.773363 5.795912 6.694650 5.646127 16 H 5.338136 6.019049 5.540137 6.309225 5.244517 6 7 8 9 10 6 C 0.000000 7 H 1.080701 0.000000 8 H 1.082901 1.752863 0.000000 9 C 1.573274 2.195146 2.140186 0.000000 10 H 2.159705 2.494018 2.401916 1.081493 0.000000 11 H 2.169808 3.064105 2.438942 1.083332 1.753596 12 C 2.661330 2.927276 3.522700 1.526404 2.098311 13 H 2.888863 3.090276 3.895538 2.236648 3.020790 14 C 3.825930 3.971316 4.575064 2.495049 2.579444 15 H 4.159027 4.325925 4.704156 2.715384 2.393674 16 H 4.698012 4.756916 5.535246 3.478975 3.637066 11 12 13 14 15 11 H 0.000000 12 C 2.134246 0.000000 13 H 2.752644 1.063856 0.000000 14 C 2.981594 1.319023 2.060378 0.000000 15 H 3.113101 2.086210 3.023163 1.073003 0.000000 16 H 3.934661 2.084328 2.390864 1.072674 1.839257 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.839813 0.143276 -0.310761 2 1 0 2.278056 0.582508 -1.186380 3 6 0 2.299002 -1.021213 0.106245 4 1 0 3.068609 -1.535688 -0.435800 5 1 0 1.942045 -1.464301 1.014086 6 6 0 0.760260 0.962992 0.399988 7 1 0 0.758858 0.708001 1.450174 8 1 0 1.050311 2.001915 0.304151 9 6 0 -0.697090 0.867109 -0.184930 10 1 0 -1.311873 1.570443 0.360039 11 1 0 -0.664773 1.178636 -1.222000 12 6 0 -1.423135 -0.473072 -0.103183 13 1 0 -0.848124 -1.364433 -0.184584 14 6 0 -2.731284 -0.559726 0.041937 15 1 0 -3.339374 0.320843 0.120425 16 1 0 -3.219121 -1.514119 0.084115 --------------------------------------------------------------------- Rotational constants (GHZ): 7.5132892 1.7685480 1.5204082 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.3920764141 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= 9.60D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\react_gauche3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999703 -0.007462 -0.005022 -0.022636 Ang= -2.79 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=4722643. 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) = -231.685713838 A.U. after 13 cycles NFock= 13 Conv=0.81D-08 -V/T= 2.0021 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 0.009211144 -0.002462528 -0.000588049 2 1 0.000822316 -0.001313921 -0.005603681 3 6 -0.002992898 -0.007154762 -0.002013158 4 1 0.001481559 0.001331147 0.001809948 5 1 0.002675267 0.003198547 0.000446807 6 6 -0.000680620 0.007688871 -0.004867118 7 1 0.003132850 -0.001035115 0.000458680 8 1 0.000985689 -0.003898810 0.002862061 9 6 0.000208892 0.006967447 0.003304724 10 1 -0.004666609 -0.004287737 -0.001290752 11 1 -0.001943428 -0.000280473 -0.001303122 12 6 -0.003672721 -0.007936577 0.002808713 13 1 -0.004058032 0.008089384 0.002488356 14 6 -0.005221859 0.003757738 0.003826627 15 1 0.003341095 -0.000839494 -0.000573443 16 1 0.001377354 -0.001823717 -0.001766591 ------------------------------------------------------------------- Cartesian Forces: Max 0.009211144 RMS 0.003788000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.020590597 RMS 0.005095261 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= -8.96D-03 DEPred=-2.21D-02 R= 4.06D-01 Trust test= 4.06D-01 RLast= 4.75D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00269 0.01227 0.01264 Eigenvalues --- 0.02680 0.02681 0.02684 0.02717 0.03449 Eigenvalues --- 0.03875 0.05268 0.05420 0.09812 0.10101 Eigenvalues --- 0.13180 0.13343 0.15289 0.15990 0.16000 Eigenvalues --- 0.16000 0.16000 0.16010 0.21119 0.22005 Eigenvalues --- 0.22108 0.26535 0.27987 0.28519 0.35182 Eigenvalues --- 0.36412 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.39764 Eigenvalues --- 0.51562 0.53931 RFO step: Lambda=-4.21388069D-03 EMin= 2.36496709D-03 Quartic linear search produced a step of -0.30547. Iteration 1 RMS(Cart)= 0.16589729 RMS(Int)= 0.00508570 Iteration 2 RMS(Cart)= 0.00880256 RMS(Int)= 0.00032906 Iteration 3 RMS(Cart)= 0.00002685 RMS(Int)= 0.00032847 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032847 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02799 0.00232 -0.00183 0.00732 0.00550 2.03349 R2 2.49328 -0.00170 0.02067 -0.03704 -0.01636 2.47692 R3 2.89229 -0.01086 0.00546 -0.03510 -0.02964 2.86265 R4 2.02720 0.00023 -0.00159 0.00305 0.00146 2.02866 R5 2.02467 0.00235 -0.00081 0.00572 0.00490 2.02957 R6 2.04223 0.00203 -0.00618 0.01397 0.00779 2.05002 R7 2.04639 0.00202 -0.00745 0.01604 0.00859 2.05498 R8 2.97306 -0.01540 -0.01921 -0.00626 -0.02547 2.94758 R9 2.04373 0.00230 -0.00663 0.01523 0.00859 2.05232 R10 2.04720 0.00213 -0.00770 0.01666 0.00896 2.05616 R11 2.88449 -0.00678 0.00785 -0.02908 -0.02124 2.86325 R12 2.01040 0.00867 0.00355 0.01027 0.01382 2.02421 R13 2.49259 -0.00138 0.02088 -0.03699 -0.01611 2.47649 R14 2.02768 0.00123 -0.00173 0.00516 0.00342 2.03110 R15 2.02706 0.00023 -0.00154 0.00297 0.00143 2.02849 A1 2.06802 0.00387 0.00806 0.00400 0.01095 2.07898 A2 2.03502 -0.00189 0.01814 -0.03613 -0.01906 2.01597 A3 2.17902 -0.00192 -0.02585 0.03547 0.00854 2.18756 A4 2.10978 0.00178 -0.00470 0.01507 0.01010 2.11988 A5 2.11398 0.00192 -0.00598 0.01757 0.01132 2.12529 A6 2.05876 -0.00364 0.01089 -0.03139 -0.02078 2.03798 A7 1.90267 0.00646 0.00243 -0.00242 0.00060 1.90327 A8 1.85855 0.00731 0.01591 0.02201 0.03742 1.89597 A9 2.03542 -0.01735 -0.03812 0.00090 -0.03709 1.99833 A10 1.88885 -0.00287 0.00665 -0.00396 0.00290 1.89175 A11 1.92379 0.00299 -0.00402 -0.01137 -0.01480 1.90899 A12 1.84801 0.00414 0.01913 -0.00429 0.01466 1.86267 A13 1.87506 0.00284 0.01087 -0.00633 0.00461 1.87967 A14 1.88678 0.00559 0.00729 -0.01281 -0.00515 1.88162 A15 2.06486 -0.02059 -0.04711 0.00533 -0.04174 2.02312 A16 1.88844 -0.00351 0.00678 -0.00670 0.00055 1.88899 A17 1.84795 0.01043 0.01915 0.02570 0.04483 1.89278 A18 1.89435 0.00599 0.00497 -0.00553 -0.00043 1.89392 A19 2.06514 -0.00578 0.00894 -0.03594 -0.02699 2.03815 A20 2.13567 0.00446 -0.01261 0.03373 0.02114 2.15681 A21 2.08222 0.00132 0.00372 0.00220 0.00593 2.08815 A22 2.11318 0.00244 -0.00574 0.01898 0.01324 2.12643 A23 2.11042 0.00159 -0.00490 0.01412 0.00923 2.11965 A24 2.05958 -0.00403 0.01063 -0.03311 -0.02247 2.03711 D1 -0.03759 0.00079 0.01148 0.03962 0.05160 0.01401 D2 3.06382 0.00260 0.02376 0.07633 0.10058 -3.11879 D3 -3.12643 -0.00060 -0.00463 -0.03756 -0.04268 3.11408 D4 -0.02502 0.00121 0.00764 -0.00086 0.00629 -0.01872 D5 -2.64709 -0.00412 0.00889 0.03396 0.04311 -2.60398 D6 -0.61294 -0.00034 0.02729 0.03984 0.06748 -0.54546 D7 1.44443 -0.00021 0.03860 0.05087 0.08991 1.53434 D8 0.44265 -0.00259 0.02473 0.11088 0.13516 0.57781 D9 2.47679 0.00119 0.04313 0.11675 0.15954 2.63633 D10 -1.74902 0.00132 0.05444 0.12778 0.18196 -1.56706 D11 -3.04585 -0.00092 -0.02925 -0.06872 -0.09810 3.13923 D12 -1.01155 -0.00066 -0.01089 -0.08646 -0.09772 -1.10927 D13 1.14884 -0.00317 -0.03105 -0.10109 -0.13237 1.01647 D14 1.05631 0.00148 -0.00278 -0.05623 -0.05885 0.99746 D15 3.09061 0.00173 0.01557 -0.07398 -0.05847 3.03214 D16 -1.03218 -0.00078 -0.00459 -0.08860 -0.09312 -1.12530 D17 -0.98273 0.00105 -0.01969 -0.04342 -0.06281 -1.04554 D18 1.05156 0.00130 -0.00133 -0.06117 -0.06243 0.98914 D19 -3.07123 -0.00121 -0.02149 -0.07579 -0.09708 3.11488 D20 -0.58497 -0.00034 0.01875 -0.02028 -0.00144 -0.58641 D21 2.57623 -0.00024 0.01276 -0.02009 -0.00718 2.56905 D22 -2.68748 0.00100 0.02123 -0.03581 -0.01470 -2.70218 D23 0.47372 0.00110 0.01523 -0.03563 -0.02043 0.45329 D24 1.57166 -0.00314 -0.00026 -0.03854 -0.03888 1.53277 D25 -1.55032 -0.00304 -0.00625 -0.03835 -0.04462 -1.59494 D26 -0.01286 -0.00071 0.00393 -0.01448 -0.01050 -0.02336 D27 3.12777 -0.00076 0.00422 -0.01579 -0.01152 3.11625 D28 -3.13465 -0.00052 -0.00212 -0.01388 -0.01605 3.13249 D29 0.00597 -0.00058 -0.00182 -0.01519 -0.01706 -0.01109 Item Value Threshold Converged? Maximum Force 0.020591 0.000450 NO RMS Force 0.005095 0.000300 NO Maximum Displacement 0.530422 0.001800 NO RMS Displacement 0.167805 0.001200 NO Predicted change in Energy=-1.144055D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.584385 -1.345241 -0.072516 2 1 0 -0.332083 -1.261598 -0.630217 3 6 0 1.089922 -0.273694 0.488044 4 1 0 0.603386 0.680318 0.413242 5 1 0 2.012719 -0.304359 1.036671 6 6 0 1.211697 -2.723939 -0.051525 7 1 0 1.741627 -2.857585 0.885574 8 1 0 0.419563 -3.466920 -0.106672 9 6 0 2.180547 -3.011796 -1.239560 10 1 0 2.565495 -4.019643 -1.114886 11 1 0 1.598692 -2.980892 -2.158471 12 6 0 3.354389 -2.064307 -1.381294 13 1 0 3.187654 -1.044057 -1.100777 14 6 0 4.528765 -2.428122 -1.835047 15 1 0 4.737179 -3.443634 -2.118813 16 1 0 5.330569 -1.722627 -1.942926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076076 0.000000 3 C 1.310728 2.061203 0.000000 4 H 2.083077 2.394774 1.073523 0.000000 5 H 2.086593 3.031983 1.074005 1.828789 0.000000 6 C 1.514849 2.203765 2.511904 3.489271 2.771313 7 H 2.131744 3.024082 2.694298 3.746391 2.572019 8 H 2.128345 2.387994 3.316588 4.183740 3.721179 9 C 2.585949 3.122147 3.416326 4.341762 3.541131 10 H 3.487658 4.029600 4.333455 5.317394 4.328752 11 H 2.838200 3.003236 3.819923 4.583535 4.188577 12 C 3.146884 3.846887 3.439263 4.280343 3.277812 13 H 2.815145 3.557710 2.741950 3.456033 2.548786 14 C 4.453906 5.142007 4.675890 5.488697 4.368938 15 H 5.082941 5.716172 5.490602 6.364474 5.218698 16 H 5.115381 5.831071 5.098246 5.802752 4.679489 6 7 8 9 10 6 C 0.000000 7 H 1.084824 0.000000 8 H 1.087446 1.761732 0.000000 9 C 1.559795 2.175460 2.142811 0.000000 10 H 2.154613 2.455805 2.434548 1.086041 0.000000 11 H 2.157548 3.049893 2.415875 1.088075 1.761472 12 C 2.606632 2.892919 3.493593 1.515167 2.125245 13 H 2.797738 3.053762 3.810621 2.214841 3.039966 14 C 3.777750 3.918463 4.577327 2.491868 2.627927 15 H 4.149779 4.282888 4.763514 2.737871 2.460868 16 H 4.641674 4.708402 5.525611 3.475532 3.688844 11 12 13 14 15 11 H 0.000000 12 C 2.127582 0.000000 13 H 2.719346 1.071167 0.000000 14 C 2.999247 1.310500 2.062369 0.000000 15 H 3.172665 2.087723 3.032391 1.074814 0.000000 16 H 3.944185 2.082658 2.400367 1.073430 1.828910 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.788312 0.101419 -0.273409 2 1 0 2.282391 0.488711 -1.147383 3 6 0 2.047632 -1.123009 0.115870 4 1 0 2.750169 -1.741226 -0.410152 5 1 0 1.563627 -1.559446 0.969538 6 6 0 0.791729 1.036224 0.380602 7 1 0 0.769180 0.839707 1.447240 8 1 0 1.123749 2.060348 0.227397 9 6 0 -0.655564 0.942976 -0.193512 10 1 0 -1.273007 1.651320 0.351004 11 1 0 -0.620661 1.252827 -1.235952 12 6 0 -1.311044 -0.421018 -0.118716 13 1 0 -0.668853 -1.271585 -0.226070 14 6 0 -2.598268 -0.598165 0.051830 15 1 0 -3.273499 0.229460 0.171518 16 1 0 -3.029880 -1.580679 0.076869 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8028238 2.0011570 1.6448812 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 217.7265092792 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= 9.44D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\react_gauche3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999922 0.005333 0.002219 0.011042 Ang= 1.43 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=4722987. 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) = -231.687817232 A.U. after 11 cycles NFock= 11 Conv=0.81D-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 -0.002005315 -0.007221664 -0.011307792 2 1 -0.000451208 0.000013882 -0.000189695 3 6 0.002542211 0.005616072 0.004003292 4 1 0.000687805 0.000315921 0.000719499 5 1 -0.000441499 0.000581542 0.002024523 6 6 0.002755573 0.001325980 0.003252846 7 1 0.000645629 -0.001565310 -0.000979564 8 1 0.002186482 0.000487386 0.003205881 9 6 -0.002739685 0.002210311 -0.001643202 10 1 -0.002364899 -0.000057931 -0.002688372 11 1 0.000372955 -0.000925909 0.000539344 12 6 -0.007816378 -0.000314800 0.006627460 13 1 -0.002157936 0.001887336 -0.001187610 14 6 0.006964846 -0.001720864 -0.001662519 15 1 0.001149343 0.000138627 -0.000289713 16 1 0.000672076 -0.000770580 -0.000424378 ------------------------------------------------------------------- Cartesian Forces: Max 0.011307792 RMS 0.003175164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009349680 RMS 0.002346515 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 1 2 3 DE= -2.10D-03 DEPred=-1.14D-03 R= 1.84D+00 TightC=F SS= 1.41D+00 RLast= 4.40D-01 DXNew= 5.0454D-01 1.3204D+00 Trust test= 1.84D+00 RLast= 4.40D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.00239 0.00273 0.01247 0.01391 Eigenvalues --- 0.02676 0.02681 0.02684 0.02864 0.03694 Eigenvalues --- 0.04155 0.05316 0.05461 0.09417 0.09748 Eigenvalues --- 0.12923 0.13103 0.15117 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16070 0.21018 0.22028 Eigenvalues --- 0.22064 0.22948 0.28137 0.28530 0.29444 Eigenvalues --- 0.37023 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37628 Eigenvalues --- 0.53930 0.58906 RFO step: Lambda=-4.80932884D-03 EMin= 2.32084455D-03 Quartic linear search produced a step of -0.15266. Iteration 1 RMS(Cart)= 0.10059493 RMS(Int)= 0.01152107 Iteration 2 RMS(Cart)= 0.02190838 RMS(Int)= 0.00023712 Iteration 3 RMS(Cart)= 0.00031993 RMS(Int)= 0.00012599 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00012599 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03349 0.00048 -0.00084 0.00219 0.00135 2.03484 R2 2.47692 0.00929 0.00250 0.01944 0.02193 2.49885 R3 2.86265 -0.00070 0.00452 -0.01002 -0.00550 2.85715 R4 2.02866 -0.00008 -0.00022 -0.00044 -0.00066 2.02800 R5 2.02957 0.00064 -0.00075 0.00283 0.00208 2.03166 R6 2.05002 -0.00034 -0.00119 -0.00101 -0.00220 2.04782 R7 2.05498 -0.00209 -0.00131 -0.00543 -0.00674 2.04824 R8 2.94758 -0.00320 0.00389 -0.02771 -0.02382 2.92377 R9 2.05232 -0.00109 -0.00131 -0.00271 -0.00402 2.04830 R10 2.05616 -0.00068 -0.00137 -0.00213 -0.00349 2.05267 R11 2.86325 -0.00169 0.00324 -0.00896 -0.00571 2.85754 R12 2.02421 0.00182 -0.00211 0.01084 0.00873 2.03294 R13 2.47649 0.00935 0.00246 0.01973 0.02219 2.49868 R14 2.03110 0.00017 -0.00052 0.00077 0.00025 2.03135 R15 2.02849 0.00004 -0.00022 -0.00015 -0.00037 2.02812 A1 2.07898 0.00079 -0.00167 0.01129 0.00939 2.08836 A2 2.01597 0.00066 0.00291 0.00410 0.00678 2.02274 A3 2.18756 -0.00141 -0.00130 -0.01403 -0.01557 2.17199 A4 2.11988 0.00072 -0.00154 0.00535 0.00366 2.12354 A5 2.12529 0.00064 -0.00173 0.00478 0.00290 2.12819 A6 2.03798 -0.00135 0.00317 -0.00990 -0.00688 2.03110 A7 1.90327 0.00323 -0.00009 0.02757 0.02754 1.93081 A8 1.89597 0.00140 -0.00571 0.01995 0.01412 1.91009 A9 1.99833 -0.00555 0.00566 -0.04932 -0.04348 1.95485 A10 1.89175 -0.00179 -0.00044 -0.01222 -0.01288 1.87887 A11 1.90899 0.00112 0.00226 0.00235 0.00493 1.91392 A12 1.86267 0.00163 -0.00224 0.01240 0.01019 1.87285 A13 1.87967 0.00159 -0.00070 0.00866 0.00815 1.88782 A14 1.88162 0.00252 0.00079 0.01539 0.01636 1.89798 A15 2.02312 -0.00700 0.00637 -0.06102 -0.05444 1.96868 A16 1.88899 -0.00210 -0.00008 -0.01382 -0.01418 1.87481 A17 1.89278 0.00279 -0.00684 0.03543 0.02847 1.92125 A18 1.89392 0.00232 0.00007 0.01668 0.01684 1.91076 A19 2.03815 -0.00225 0.00412 -0.01634 -0.01229 2.02585 A20 2.15681 0.00178 -0.00323 0.00862 0.00532 2.16213 A21 2.08815 0.00047 -0.00091 0.00747 0.00649 2.09464 A22 2.12643 0.00085 -0.00202 0.00673 0.00471 2.13114 A23 2.11965 0.00070 -0.00141 0.00486 0.00345 2.12310 A24 2.03711 -0.00155 0.00343 -0.01159 -0.00816 2.02895 D1 0.01401 -0.00049 -0.00788 -0.01451 -0.02249 -0.00848 D2 -3.11879 -0.00222 -0.01535 -0.04552 -0.06097 3.10343 D3 3.11408 0.00083 0.00652 0.02716 0.03377 -3.13533 D4 -0.01872 -0.00090 -0.00096 -0.00385 -0.00471 -0.02343 D5 -2.60398 -0.00105 -0.00658 -0.19482 -0.20169 -2.80567 D6 -0.54546 -0.00058 -0.01030 -0.18254 -0.19281 -0.73827 D7 1.53434 -0.00106 -0.01373 -0.18419 -0.19786 1.33647 D8 0.57781 -0.00233 -0.02063 -0.23533 -0.25612 0.32169 D9 2.63633 -0.00186 -0.02435 -0.22306 -0.24724 2.38909 D10 -1.56706 -0.00234 -0.02778 -0.22470 -0.25229 -1.81935 D11 3.13923 0.00110 0.01498 0.04950 0.06451 -3.07944 D12 -1.10927 0.00078 0.01492 0.04577 0.06074 -1.04854 D13 1.01647 0.00098 0.02021 0.03793 0.05805 1.07452 D14 0.99746 -0.00003 0.00898 0.04668 0.05569 1.05314 D15 3.03214 -0.00036 0.00893 0.04295 0.05191 3.08405 D16 -1.12530 -0.00015 0.01422 0.03510 0.04923 -1.07607 D17 -1.04554 0.00061 0.00959 0.05308 0.06271 -0.98283 D18 0.98914 0.00028 0.00953 0.04935 0.05894 1.04807 D19 3.11488 0.00049 0.01482 0.04151 0.05625 -3.11205 D20 -0.58641 -0.00144 0.00022 -0.14749 -0.14729 -0.73371 D21 2.56905 -0.00103 0.00110 -0.12607 -0.12509 2.44396 D22 -2.70218 -0.00086 0.00224 -0.14431 -0.14180 -2.84397 D23 0.45329 -0.00045 0.00312 -0.12289 -0.11960 0.33369 D24 1.53277 -0.00117 0.00594 -0.15650 -0.15066 1.38211 D25 -1.59494 -0.00076 0.00681 -0.13508 -0.12847 -1.72341 D26 -0.02336 -0.00026 0.00160 -0.01666 -0.01513 -0.03849 D27 3.11625 -0.00026 0.00176 -0.01686 -0.01517 3.10108 D28 3.13249 0.00018 0.00245 0.00552 0.00803 3.14052 D29 -0.01109 0.00018 0.00260 0.00532 0.00799 -0.00310 Item Value Threshold Converged? Maximum Force 0.009350 0.000450 NO RMS Force 0.002347 0.000300 NO Maximum Displacement 0.401760 0.001800 NO RMS Displacement 0.111533 0.001200 NO Predicted change in Energy=-3.646308D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.650496 -1.329354 -0.130467 2 1 0 -0.193868 -1.235741 -0.792105 3 6 0 1.066121 -0.276328 0.552878 4 1 0 0.587292 0.679714 0.461181 5 1 0 1.882984 -0.336505 1.249273 6 6 0 1.272243 -2.704820 -0.043939 7 1 0 1.866816 -2.799007 0.857135 8 1 0 0.488928 -3.452703 -0.000503 9 6 0 2.146081 -3.024798 -1.279988 10 1 0 2.507266 -4.042265 -1.184208 11 1 0 1.522571 -2.983378 -2.168474 12 6 0 3.310675 -2.073052 -1.436447 13 1 0 3.099502 -1.033754 -1.255951 14 6 0 4.522448 -2.446341 -1.811399 15 1 0 4.770635 -3.475143 -1.999742 16 1 0 5.314317 -1.734619 -1.946419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076791 0.000000 3 C 1.322335 2.077745 0.000000 4 H 2.095327 2.418657 1.073174 0.000000 5 H 2.099633 3.047813 1.075106 1.825544 0.000000 6 C 1.511940 2.206225 2.509233 3.489896 2.766643 7 H 2.148179 3.067607 2.664131 3.727662 2.493581 8 H 2.133449 2.451074 3.275476 4.159290 3.635385 9 C 2.536278 2.985652 3.475601 4.380057 3.700446 10 H 3.452224 3.914901 4.390518 5.356369 4.477076 11 H 2.765823 2.809766 3.865517 4.605222 4.337836 12 C 3.055359 3.660339 3.496234 4.312253 3.502426 13 H 2.711406 3.332002 2.824924 3.492236 2.870927 14 C 4.366372 4.974751 4.716456 5.515641 4.559154 15 H 5.007409 5.578494 5.520119 6.389001 5.361499 16 H 5.021269 5.649904 5.140065 5.828405 4.892976 6 7 8 9 10 6 C 0.000000 7 H 1.083661 0.000000 8 H 1.083881 1.749696 0.000000 9 C 1.547190 2.167087 2.136900 0.000000 10 H 2.148082 2.474459 2.412971 1.083913 0.000000 11 H 2.157292 3.050706 2.447198 1.086226 1.749185 12 C 2.548218 2.805755 3.453640 1.512143 2.141703 13 H 2.756866 3.016748 3.773932 2.207679 3.067088 14 C 3.708714 3.781247 4.534467 2.502824 2.645997 15 H 4.081337 4.129295 4.725513 2.758466 2.471753 16 H 4.571551 4.569256 5.479304 3.485169 3.712914 11 12 13 14 15 11 H 0.000000 12 C 2.135854 0.000000 13 H 2.668416 1.075785 0.000000 14 C 3.068416 1.322243 2.080553 0.000000 15 H 3.289411 2.101106 3.050622 1.074944 0.000000 16 H 3.998255 2.095039 2.423502 1.073236 1.824242 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.713754 0.111052 -0.311009 2 1 0 2.086762 0.489683 -1.247483 3 6 0 2.131263 -1.062406 0.133120 4 1 0 2.831587 -1.657790 -0.420745 5 1 0 1.809700 -1.459693 1.078960 6 6 0 0.736495 1.003665 0.419859 7 1 0 0.675464 0.727036 1.465839 8 1 0 1.079792 2.030581 0.370975 9 6 0 -0.674446 0.959396 -0.213452 10 1 0 -1.304657 1.664815 0.315779 11 1 0 -0.605118 1.295012 -1.244201 12 6 0 -1.291864 -0.420359 -0.172868 13 1 0 -0.635457 -1.239235 -0.409269 14 6 0 -2.566930 -0.649846 0.091463 15 1 0 -3.252027 0.142635 0.332544 16 1 0 -2.975682 -1.642057 0.074928 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8040261 2.0057482 1.6683089 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 218.0782663519 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= 9.87D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\react_gauche3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999912 -0.005704 -0.002367 -0.011774 Ang= -1.52 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=4723030. 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) = -231.690790990 A.U. after 13 cycles NFock= 13 Conv=0.24D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001038500 0.003492482 0.007333358 2 1 0.001677863 0.000375779 -0.001621589 3 6 -0.004492595 -0.005416087 -0.001986027 4 1 0.000382852 0.000470754 -0.000478748 5 1 0.000121278 -0.000229006 -0.000928208 6 6 -0.001694994 0.001421090 -0.000103039 7 1 0.000937174 0.001414714 -0.000456590 8 1 -0.001881524 -0.000134905 0.002063929 9 6 0.001920604 0.001066272 0.000728526 10 1 0.001382948 -0.000307774 -0.002074001 11 1 -0.000604094 0.001088485 -0.000404768 12 6 0.007208505 -0.004439215 -0.005008889 13 1 -0.000007398 -0.001738845 -0.000826109 14 6 -0.006036708 0.002696115 0.003345900 15 1 -0.000299334 0.000132845 -0.000135366 16 1 0.000346921 0.000107296 0.000551621 ------------------------------------------------------------------- Cartesian Forces: Max 0.007333358 RMS 0.002552564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.007384538 RMS 0.001791542 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 2 3 4 DE= -2.97D-03 DEPred=-3.65D-03 R= 8.16D-01 TightC=F SS= 1.41D+00 RLast= 6.82D-01 DXNew= 8.4853D-01 2.0448D+00 Trust test= 8.16D-01 RLast= 6.82D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00220 0.00246 0.00294 0.01277 0.01469 Eigenvalues --- 0.02680 0.02683 0.02713 0.02955 0.03955 Eigenvalues --- 0.04347 0.05364 0.05483 0.09092 0.09502 Eigenvalues --- 0.12335 0.12931 0.14452 0.15993 0.16000 Eigenvalues --- 0.16000 0.16009 0.16073 0.19844 0.21959 Eigenvalues --- 0.22014 0.24294 0.27951 0.28642 0.32527 Eigenvalues --- 0.37023 0.37223 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37535 0.38023 Eigenvalues --- 0.53932 0.65251 RFO step: Lambda=-2.29079146D-03 EMin= 2.19919442D-03 Quartic linear search produced a step of 0.18761. Iteration 1 RMS(Cart)= 0.09671520 RMS(Int)= 0.00315076 Iteration 2 RMS(Cart)= 0.00497797 RMS(Int)= 0.00012920 Iteration 3 RMS(Cart)= 0.00001154 RMS(Int)= 0.00012896 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012896 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03484 -0.00029 0.00025 -0.00107 -0.00082 2.03402 R2 2.49885 -0.00713 0.00411 -0.00846 -0.00435 2.49450 R3 2.85715 -0.00080 -0.00103 -0.00249 -0.00352 2.85363 R4 2.02800 0.00029 -0.00012 0.00034 0.00021 2.02822 R5 2.03166 -0.00050 0.00039 -0.00135 -0.00096 2.03069 R6 2.04782 0.00001 -0.00041 -0.00135 -0.00176 2.04606 R7 2.04824 0.00154 -0.00126 0.00254 0.00128 2.04952 R8 2.92377 0.00555 -0.00447 0.01154 0.00707 2.93084 R9 2.04830 0.00057 -0.00075 0.00013 -0.00062 2.04767 R10 2.05267 0.00072 -0.00066 0.00011 -0.00055 2.05212 R11 2.85754 -0.00089 -0.00107 -0.00123 -0.00230 2.85524 R12 2.03294 -0.00182 0.00164 -0.00305 -0.00141 2.03153 R13 2.49868 -0.00738 0.00416 -0.00884 -0.00468 2.49400 R14 2.03135 -0.00017 0.00005 -0.00081 -0.00076 2.03059 R15 2.02812 0.00026 -0.00007 0.00024 0.00017 2.02829 A1 2.08836 -0.00070 0.00176 0.00038 0.00171 2.09008 A2 2.02274 -0.00100 0.00127 0.00006 0.00090 2.02364 A3 2.17199 0.00170 -0.00292 0.00029 -0.00307 2.16893 A4 2.12354 0.00045 0.00069 0.00167 0.00205 2.12559 A5 2.12819 -0.00064 0.00054 -0.00495 -0.00472 2.12347 A6 2.03110 0.00022 -0.00129 0.00453 0.00292 2.03402 A7 1.93081 -0.00104 0.00517 -0.00784 -0.00274 1.92807 A8 1.91009 -0.00241 0.00265 -0.00836 -0.00572 1.90438 A9 1.95485 0.00350 -0.00816 0.00298 -0.00517 1.94968 A10 1.87887 0.00051 -0.00242 0.00370 0.00123 1.88011 A11 1.91392 -0.00110 0.00093 -0.00597 -0.00503 1.90889 A12 1.87285 0.00047 0.00191 0.01623 0.01816 1.89102 A13 1.88782 0.00074 0.00153 0.01272 0.01428 1.90210 A14 1.89798 -0.00116 0.00307 -0.00120 0.00187 1.89985 A15 1.96868 0.00335 -0.01021 0.00042 -0.00975 1.95894 A16 1.87481 0.00032 -0.00266 0.00120 -0.00156 1.87325 A17 1.92125 -0.00276 0.00534 -0.01207 -0.00670 1.91455 A18 1.91076 -0.00060 0.00316 -0.00080 0.00235 1.91311 A19 2.02585 -0.00115 -0.00231 -0.00256 -0.00514 2.02071 A20 2.16213 0.00183 0.00100 0.00466 0.00538 2.16751 A21 2.09464 -0.00066 0.00122 -0.00063 0.00030 2.09495 A22 2.13114 -0.00029 0.00088 -0.00312 -0.00226 2.12888 A23 2.12310 0.00014 0.00065 -0.00055 0.00008 2.12317 A24 2.02895 0.00015 -0.00153 0.00370 0.00215 2.03110 D1 -0.00848 -0.00030 -0.00422 0.01270 0.00848 0.00000 D2 3.10343 0.00092 -0.01144 0.06527 0.05383 -3.12593 D3 -3.13533 -0.00092 0.00634 -0.04948 -0.04314 3.10471 D4 -0.02343 0.00030 -0.00088 0.00310 0.00221 -0.02122 D5 -2.80567 -0.00062 -0.03784 -0.15999 -0.19787 -3.00354 D6 -0.73827 -0.00212 -0.03617 -0.16537 -0.20151 -0.93978 D7 1.33647 -0.00092 -0.03712 -0.14875 -0.18586 1.15061 D8 0.32169 -0.00002 -0.04805 -0.09993 -0.14802 0.17367 D9 2.38909 -0.00152 -0.04639 -0.10530 -0.15166 2.23742 D10 -1.81935 -0.00032 -0.04733 -0.08869 -0.13601 -1.95537 D11 -3.07944 0.00049 0.01210 0.06882 0.08092 -2.99852 D12 -1.04854 0.00066 0.01140 0.07649 0.08792 -0.96062 D13 1.07452 0.00129 0.01089 0.07490 0.08582 1.16034 D14 1.05314 0.00020 0.01045 0.08108 0.09149 1.14464 D15 3.08405 0.00036 0.00974 0.08875 0.09849 -3.10064 D16 -1.07607 0.00100 0.00924 0.08716 0.09639 -0.97969 D17 -0.98283 -0.00008 0.01177 0.07082 0.08256 -0.90028 D18 1.04807 0.00008 0.01106 0.07848 0.08956 1.13763 D19 -3.11205 0.00072 0.01055 0.07689 0.08745 -3.02460 D20 -0.73371 -0.00004 -0.02763 -0.09903 -0.12669 -0.86039 D21 2.44396 -0.00071 -0.02347 -0.14636 -0.16982 2.27414 D22 -2.84397 -0.00130 -0.02660 -0.10703 -0.13362 -2.97759 D23 0.33369 -0.00197 -0.02244 -0.15436 -0.17675 0.15694 D24 1.38211 0.00031 -0.02827 -0.10085 -0.12916 1.25295 D25 -1.72341 -0.00037 -0.02410 -0.14818 -0.17229 -1.89570 D26 -0.03849 0.00054 -0.00284 0.03011 0.02729 -0.01120 D27 3.10108 0.00087 -0.00285 0.04087 0.03805 3.13912 D28 3.14052 -0.00015 0.00151 -0.01895 -0.01747 3.12305 D29 -0.00310 0.00018 0.00150 -0.00819 -0.00672 -0.00981 Item Value Threshold Converged? Maximum Force 0.007385 0.000450 NO RMS Force 0.001792 0.000300 NO Maximum Displacement 0.305389 0.001800 NO RMS Displacement 0.096829 0.001200 NO Predicted change in Energy=-1.577868D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656610 -1.330510 -0.116285 2 1 0 -0.124418 -1.235582 -0.850813 3 6 0 0.995356 -0.287354 0.618266 4 1 0 0.511758 0.664205 0.505958 5 1 0 1.780027 -0.343767 1.350295 6 6 0 1.328959 -2.680352 -0.037482 7 1 0 1.996666 -2.721675 0.813849 8 1 0 0.573097 -3.446187 0.098296 9 6 0 2.123135 -3.002014 -1.330235 10 1 0 2.464020 -4.029711 -1.287960 11 1 0 1.455428 -2.917500 -2.182457 12 6 0 3.305637 -2.080644 -1.519087 13 1 0 3.100752 -1.030204 -1.417556 14 6 0 4.531254 -2.491907 -1.784635 15 1 0 4.774331 -3.534599 -1.875993 16 1 0 5.341895 -1.800293 -1.913337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076358 0.000000 3 C 1.320034 2.076349 0.000000 4 H 2.094530 2.419657 1.073287 0.000000 5 H 2.094417 3.044195 1.074596 1.826861 0.000000 6 C 1.510078 2.204806 2.503545 3.485571 2.754817 7 H 2.143884 3.078729 2.639468 3.709978 2.447274 8 H 2.128171 2.504817 3.229071 4.131014 3.556570 9 C 2.533436 2.898555 3.526744 4.405599 3.790678 10 H 3.453294 3.833832 4.449259 5.390948 4.584149 11 H 2.725016 2.664214 3.869546 4.576757 4.382899 12 C 3.089967 3.595274 3.622370 4.409168 3.684777 13 H 2.785196 3.281021 3.021438 3.643325 3.142692 14 C 4.375511 4.911788 4.810048 5.600376 4.691646 15 H 4.991012 5.507650 5.571946 6.439967 5.436561 16 H 5.040038 5.597181 5.252656 5.937757 5.045757 6 7 8 9 10 6 C 0.000000 7 H 1.082730 0.000000 8 H 1.084558 1.750281 0.000000 9 C 1.550933 2.166029 2.154207 0.000000 10 H 2.161673 2.519321 2.416153 1.083583 0.000000 11 H 2.161747 3.051087 2.501969 1.085936 1.747683 12 C 2.542058 2.750802 3.456502 1.510926 2.135557 13 H 2.786906 3.009858 3.811013 2.202588 3.069083 14 C 3.652773 3.637176 4.485876 2.503143 2.623926 15 H 3.997555 3.951141 4.642843 2.758684 2.434842 16 H 4.516303 4.413280 5.431120 3.484903 3.693719 11 12 13 14 15 11 H 0.000000 12 C 2.136273 0.000000 13 H 2.618025 1.075040 0.000000 14 C 3.130511 1.319769 2.077898 0.000000 15 H 3.389668 2.097243 3.046806 1.074541 0.000000 16 H 4.052802 2.092935 2.421066 1.073327 1.825196 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.711671 0.133401 -0.301024 2 1 0 1.989576 0.510160 -1.270235 3 6 0 2.227979 -1.001107 0.133496 4 1 0 2.924396 -1.567382 -0.454961 5 1 0 1.961334 -1.412607 1.089700 6 6 0 0.694489 0.950893 0.458833 7 1 0 0.583255 0.574126 1.467783 8 1 0 1.041356 1.976308 0.525705 9 6 0 -0.686694 0.947762 -0.246658 10 1 0 -1.337738 1.657467 0.249943 11 1 0 -0.558732 1.287442 -1.270132 12 6 0 -1.327696 -0.420448 -0.242774 13 1 0 -0.701563 -1.231006 -0.569370 14 6 0 -2.569706 -0.656462 0.136040 15 1 0 -3.217239 0.127361 0.483833 16 1 0 -2.984910 -1.646102 0.120255 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0090063 1.9456096 1.6547399 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 217.7451625741 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= 9.94D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\react_gauche3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999945 -0.007847 -0.000672 -0.006991 Ang= -1.21 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=4722960. 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) = -231.692274830 A.U. after 13 cycles NFock= 13 Conv=0.15D-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 0.004314594 0.003884340 0.003309485 2 1 -0.000392157 -0.000637542 -0.000007893 3 6 -0.001335481 -0.002555795 -0.003406138 4 1 -0.000546110 -0.000018844 0.000797944 5 1 -0.000536067 0.000017985 0.000322943 6 6 -0.002114377 0.000572217 -0.000658551 7 1 0.000606583 0.000699877 0.000348842 8 1 -0.000779894 -0.001175465 0.000353935 9 6 0.001279006 0.000469292 0.000151343 10 1 0.000551246 -0.000581015 -0.000638246 11 1 -0.000981605 0.000736975 -0.000439415 12 6 0.003907385 -0.003053595 -0.000638033 13 1 -0.000225995 -0.000365828 -0.000990200 14 6 -0.003920366 0.002101162 0.002093271 15 1 -0.000020222 -0.000052889 -0.000489167 16 1 0.000193461 -0.000040875 -0.000110118 ------------------------------------------------------------------- Cartesian Forces: Max 0.004314594 RMS 0.001645953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004405950 RMS 0.000960523 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 DE= -1.48D-03 DEPred=-1.58D-03 R= 9.40D-01 TightC=F SS= 1.41D+00 RLast= 6.31D-01 DXNew= 1.4270D+00 1.8925D+00 Trust test= 9.40D-01 RLast= 6.31D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00199 0.00254 0.00343 0.01272 0.01607 Eigenvalues --- 0.02681 0.02689 0.02761 0.03288 0.04004 Eigenvalues --- 0.04368 0.05352 0.05475 0.09067 0.09433 Eigenvalues --- 0.12288 0.12754 0.14594 0.15988 0.16000 Eigenvalues --- 0.16002 0.16003 0.16100 0.19926 0.21950 Eigenvalues --- 0.22150 0.23690 0.27877 0.28681 0.31058 Eigenvalues --- 0.37064 0.37223 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37233 0.37358 0.37782 Eigenvalues --- 0.53930 0.58784 RFO step: Lambda=-7.24440360D-04 EMin= 1.99141034D-03 Quartic linear search produced a step of 0.32599. Iteration 1 RMS(Cart)= 0.08221924 RMS(Int)= 0.00328480 Iteration 2 RMS(Cart)= 0.00487253 RMS(Int)= 0.00011677 Iteration 3 RMS(Cart)= 0.00001028 RMS(Int)= 0.00011645 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011645 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03402 0.00023 -0.00027 0.00123 0.00096 2.03498 R2 2.49450 -0.00391 -0.00142 -0.00927 -0.01068 2.48382 R3 2.85363 -0.00011 -0.00115 -0.00283 -0.00398 2.84966 R4 2.02822 0.00015 0.00007 0.00055 0.00062 2.02884 R5 2.03069 -0.00017 -0.00031 -0.00016 -0.00047 2.03022 R6 2.04606 0.00062 -0.00057 0.00248 0.00191 2.04797 R7 2.04952 0.00142 0.00042 0.00508 0.00549 2.05501 R8 2.93084 0.00145 0.00231 0.00316 0.00547 2.93631 R9 2.04767 0.00070 -0.00020 0.00273 0.00252 2.05020 R10 2.05212 0.00101 -0.00018 0.00381 0.00363 2.05575 R11 2.85524 -0.00090 -0.00075 -0.00568 -0.00643 2.84880 R12 2.03153 -0.00041 -0.00046 0.00006 -0.00040 2.03113 R13 2.49400 -0.00441 -0.00152 -0.01041 -0.01193 2.48207 R14 2.03059 0.00009 -0.00025 0.00053 0.00028 2.03087 R15 2.02829 0.00013 0.00006 0.00052 0.00058 2.02887 A1 2.09008 -0.00069 0.00056 -0.00054 -0.00041 2.08967 A2 2.02364 -0.00184 0.00029 -0.01189 -0.01201 2.01162 A3 2.16893 0.00255 -0.00100 0.01434 0.01292 2.18185 A4 2.12559 0.00023 0.00067 0.00274 0.00308 2.12867 A5 2.12347 0.00007 -0.00154 0.00144 -0.00041 2.12306 A6 2.03402 -0.00028 0.00095 -0.00347 -0.00284 2.03119 A7 1.92807 -0.00068 -0.00089 -0.00677 -0.00770 1.92037 A8 1.90438 -0.00014 -0.00186 0.00620 0.00433 1.90871 A9 1.94968 0.00116 -0.00168 0.00046 -0.00126 1.94842 A10 1.88011 0.00027 0.00040 0.00258 0.00300 1.88311 A11 1.90889 -0.00013 -0.00164 -0.00309 -0.00478 1.90411 A12 1.89102 -0.00051 0.00592 0.00090 0.00682 1.89783 A13 1.90210 0.00035 0.00465 0.00635 0.01100 1.91310 A14 1.89985 -0.00048 0.00061 -0.00448 -0.00390 1.89595 A15 1.95894 0.00050 -0.00318 -0.00476 -0.00795 1.95099 A16 1.87325 0.00018 -0.00051 0.00304 0.00252 1.87577 A17 1.91455 -0.00062 -0.00219 -0.00001 -0.00216 1.91239 A18 1.91311 0.00006 0.00077 0.00021 0.00095 1.91406 A19 2.02071 -0.00066 -0.00168 -0.00636 -0.00813 2.01258 A20 2.16751 0.00109 0.00175 0.00780 0.00946 2.17697 A21 2.09495 -0.00043 0.00010 -0.00136 -0.00135 2.09360 A22 2.12888 -0.00004 -0.00074 0.00072 -0.00006 2.12882 A23 2.12317 0.00019 0.00003 0.00223 0.00220 2.12537 A24 2.03110 -0.00015 0.00070 -0.00279 -0.00215 2.02895 D1 0.00000 0.00041 0.00276 0.00623 0.00892 0.00892 D2 -3.12593 -0.00089 0.01755 -0.04974 -0.03226 3.12500 D3 3.10471 0.00118 -0.01406 0.07078 0.05679 -3.12169 D4 -0.02122 -0.00011 0.00072 0.01481 0.01561 -0.00561 D5 -3.00354 0.00022 -0.06450 0.01290 -0.05164 -3.05518 D6 -0.93978 0.00006 -0.06569 0.01582 -0.04993 -0.98971 D7 1.15061 0.00006 -0.06059 0.02130 -0.03936 1.11126 D8 0.17367 -0.00055 -0.04825 -0.04961 -0.09780 0.07587 D9 2.23742 -0.00070 -0.04944 -0.04670 -0.09609 2.14133 D10 -1.95537 -0.00070 -0.04434 -0.04122 -0.08552 -2.04089 D11 -2.99852 -0.00011 0.02638 -0.00029 0.02608 -2.97244 D12 -0.96062 0.00002 0.02866 0.00438 0.03304 -0.92758 D13 1.16034 0.00009 0.02798 -0.00155 0.02646 1.18680 D14 1.14464 0.00006 0.02983 0.01015 0.03995 1.18459 D15 -3.10064 0.00020 0.03211 0.01482 0.04691 -3.05374 D16 -0.97969 0.00027 0.03142 0.00890 0.04033 -0.93936 D17 -0.90028 0.00010 0.02691 0.00827 0.03517 -0.86511 D18 1.13763 0.00023 0.02919 0.01293 0.04213 1.17975 D19 -3.02460 0.00030 0.02851 0.00701 0.03555 -2.98905 D20 -0.86039 -0.00024 -0.04130 -0.11676 -0.15806 -1.01846 D21 2.27414 -0.00011 -0.05536 -0.10482 -0.16017 2.11397 D22 -2.97759 -0.00059 -0.04356 -0.12164 -0.16522 3.14037 D23 0.15694 -0.00046 -0.05762 -0.10970 -0.16732 -0.01038 D24 1.25295 -0.00048 -0.04210 -0.12546 -0.16757 1.08539 D25 -1.89570 -0.00035 -0.05616 -0.11352 -0.16967 -2.06537 D26 -0.01120 0.00035 0.00890 0.01199 0.02090 0.00971 D27 3.13912 -0.00013 0.01240 -0.01015 0.00227 3.14139 D28 3.12305 0.00048 -0.00569 0.02439 0.01869 -3.14144 D29 -0.00981 0.00001 -0.00219 0.00226 0.00005 -0.00976 Item Value Threshold Converged? Maximum Force 0.004406 0.000450 NO RMS Force 0.000961 0.000300 NO Maximum Displacement 0.386223 0.001800 NO RMS Displacement 0.081747 0.001200 NO Predicted change in Energy=-5.027275D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.688636 -1.318306 -0.111696 2 1 0 -0.095936 -1.231047 -0.844139 3 6 0 0.982836 -0.291175 0.653838 4 1 0 0.456900 0.641873 0.579912 5 1 0 1.749253 -0.348931 1.404495 6 6 0 1.364266 -2.665037 -0.049851 7 1 0 2.074622 -2.686706 0.768325 8 1 0 0.618311 -3.434466 0.134838 9 6 0 2.104985 -2.995799 -1.375111 10 1 0 2.431058 -4.030469 -1.361590 11 1 0 1.405882 -2.884400 -2.201112 12 6 0 3.293823 -2.094440 -1.591534 13 1 0 3.073712 -1.042829 -1.621936 14 6 0 4.532416 -2.509459 -1.728699 15 1 0 4.789069 -3.552751 -1.703631 16 1 0 5.344673 -1.824154 -1.881282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076866 0.000000 3 C 1.314380 2.071484 0.000000 4 H 2.091489 2.416895 1.073616 0.000000 5 H 2.088883 3.039607 1.074345 1.825324 0.000000 6 C 1.507973 2.195315 2.505173 3.486484 2.761827 7 H 2.137268 3.070881 2.635086 3.705667 2.444539 8 H 2.131632 2.514677 3.206637 4.103740 3.523008 9 C 2.533030 2.870598 3.562421 4.446454 3.854693 10 H 3.457469 3.806602 4.487941 5.431161 4.655084 11 H 2.707905 2.613506 3.880016 4.590127 4.421189 12 C 3.095045 3.576942 3.692441 4.500080 3.795878 13 H 2.836424 3.269108 3.180549 3.812357 3.375644 14 C 4.336841 4.882461 4.816304 5.645388 4.714953 15 H 4.933614 5.476523 5.539219 6.448033 5.400499 16 H 5.006595 5.570248 5.272805 6.002424 5.089170 6 7 8 9 10 6 C 0.000000 7 H 1.083739 0.000000 8 H 1.087464 1.755361 0.000000 9 C 1.553828 2.165820 2.163925 0.000000 10 H 2.173272 2.543479 2.424988 1.084919 0.000000 11 H 2.162817 3.050222 2.525768 1.087858 1.751929 12 C 2.534868 2.721427 3.454619 1.507522 2.132005 13 H 2.832882 3.068202 3.851646 2.193957 3.067047 14 C 3.588860 3.508176 4.432677 2.500795 2.619914 15 H 3.905419 3.772111 4.559516 2.760874 2.430108 16 H 4.461487 4.296236 5.384825 3.482031 3.691485 11 12 13 14 15 11 H 0.000000 12 C 2.135403 0.000000 13 H 2.551174 1.074830 0.000000 14 C 3.184175 1.313456 2.071285 0.000000 15 H 3.484269 2.091649 3.041189 1.074689 0.000000 16 H 4.091514 2.088778 2.415573 1.073632 1.824364 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.696059 0.134670 -0.287011 2 1 0 1.967918 0.549802 -1.242730 3 6 0 2.269257 -0.972336 0.129616 4 1 0 3.014577 -1.480385 -0.452652 5 1 0 2.032367 -1.404999 1.084029 6 6 0 0.661918 0.916371 0.483364 7 1 0 0.516260 0.474914 1.462337 8 1 0 1.012659 1.935874 0.625393 9 6 0 -0.699822 0.956535 -0.263920 10 1 0 -1.363398 1.661322 0.225969 11 1 0 -0.530214 1.317022 -1.276203 12 6 0 -1.352046 -0.401753 -0.311656 13 1 0 -0.771169 -1.174192 -0.781954 14 6 0 -2.537913 -0.680114 0.179670 15 1 0 -3.146061 0.066843 0.656292 16 1 0 -2.957653 -1.666441 0.119140 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0241864 1.9333992 1.6618955 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 217.8193591989 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= 9.69D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\react_gauche3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999934 -0.010428 -0.000365 -0.004882 Ang= -1.32 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=4722969. 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) = -231.692592715 A.U. after 12 cycles NFock= 12 Conv=0.68D-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 -0.002507454 -0.002191385 -0.000645402 2 1 0.000138053 0.000326025 -0.000601420 3 6 -0.000329179 0.001618080 0.002676909 4 1 0.000654068 0.000138693 -0.000679259 5 1 0.000456175 0.000415654 -0.000178452 6 6 0.001745841 -0.000153386 -0.000321820 7 1 -0.000001000 -0.000516701 0.000028148 8 1 0.000237069 0.000729950 -0.000463518 9 6 -0.000200601 -0.001449360 -0.000285133 10 1 -0.000519290 0.000162996 0.000436262 11 1 0.000285806 -0.000048209 0.000352212 12 6 -0.003734784 0.002062251 -0.000091660 13 1 0.000251240 0.000368239 0.000148401 14 6 0.003367933 -0.001259737 -0.000927118 15 1 0.000138723 -0.000115176 0.000179974 16 1 0.000017401 -0.000087935 0.000371877 ------------------------------------------------------------------- Cartesian Forces: Max 0.003734784 RMS 0.001143837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003824607 RMS 0.000693580 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 DE= -3.18D-04 DEPred=-5.03D-04 R= 6.32D-01 TightC=F SS= 1.41D+00 RLast= 4.63D-01 DXNew= 2.4000D+00 1.3892D+00 Trust test= 6.32D-01 RLast= 4.63D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 0 Eigenvalues --- 0.00216 0.00255 0.00333 0.01277 0.01670 Eigenvalues --- 0.02680 0.02682 0.02786 0.03893 0.04091 Eigenvalues --- 0.04411 0.05350 0.05487 0.09050 0.09407 Eigenvalues --- 0.12291 0.12832 0.14688 0.15992 0.16000 Eigenvalues --- 0.16001 0.16033 0.16070 0.20193 0.21578 Eigenvalues --- 0.22095 0.23508 0.27979 0.28661 0.30913 Eigenvalues --- 0.37040 0.37215 0.37225 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37238 0.37518 0.37781 Eigenvalues --- 0.53971 0.64294 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-5.76909496D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.77046 0.22954 Iteration 1 RMS(Cart)= 0.00928839 RMS(Int)= 0.00007965 Iteration 2 RMS(Cart)= 0.00010794 RMS(Int)= 0.00001239 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001239 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03498 0.00033 -0.00022 0.00093 0.00071 2.03569 R2 2.48382 0.00293 0.00245 0.00174 0.00419 2.48801 R3 2.84966 0.00096 0.00091 0.00233 0.00325 2.85290 R4 2.02884 -0.00015 -0.00014 -0.00021 -0.00035 2.02849 R5 2.03022 0.00018 0.00011 0.00017 0.00028 2.03050 R6 2.04797 0.00003 -0.00044 0.00057 0.00013 2.04810 R7 2.05501 -0.00076 -0.00126 -0.00012 -0.00138 2.05363 R8 2.93631 -0.00027 -0.00126 0.00020 -0.00106 2.93525 R9 2.05020 -0.00031 -0.00058 -0.00003 -0.00060 2.04959 R10 2.05575 -0.00046 -0.00083 -0.00004 -0.00087 2.05488 R11 2.84880 0.00066 0.00148 0.00058 0.00206 2.85086 R12 2.03113 0.00030 0.00009 0.00049 0.00058 2.03172 R13 2.48207 0.00382 0.00274 0.00262 0.00536 2.48744 R14 2.03087 0.00015 -0.00006 0.00036 0.00029 2.03116 R15 2.02887 -0.00010 -0.00013 -0.00011 -0.00024 2.02863 A1 2.08967 -0.00015 0.00009 -0.00104 -0.00093 2.08874 A2 2.01162 0.00010 0.00276 -0.00292 -0.00014 2.01148 A3 2.18185 0.00005 -0.00297 0.00403 0.00109 2.18293 A4 2.12867 -0.00027 -0.00071 -0.00077 -0.00152 2.12715 A5 2.12306 0.00042 0.00009 0.00207 0.00212 2.12518 A6 2.03119 -0.00013 0.00065 -0.00094 -0.00034 2.03085 A7 1.92037 0.00013 0.00177 0.00263 0.00438 1.92475 A8 1.90871 -0.00058 -0.00099 -0.00372 -0.00471 1.90400 A9 1.94842 0.00095 0.00029 0.00356 0.00385 1.95226 A10 1.88311 0.00015 -0.00069 0.00054 -0.00015 1.88296 A11 1.90411 -0.00027 0.00110 0.00105 0.00213 1.90625 A12 1.89783 -0.00041 -0.00156 -0.00422 -0.00579 1.89205 A13 1.91310 -0.00050 -0.00253 -0.00127 -0.00379 1.90930 A14 1.89595 0.00011 0.00090 -0.00127 -0.00037 1.89558 A15 1.95099 -0.00008 0.00182 -0.00231 -0.00048 1.95051 A16 1.87577 0.00004 -0.00058 0.00156 0.00098 1.87675 A17 1.91239 0.00050 0.00050 0.00316 0.00365 1.91604 A18 1.91406 -0.00007 -0.00022 0.00023 0.00002 1.91407 A19 2.01258 0.00061 0.00187 0.00134 0.00320 2.01578 A20 2.17697 -0.00062 -0.00217 -0.00051 -0.00269 2.17428 A21 2.09360 0.00001 0.00031 -0.00089 -0.00058 2.09301 A22 2.12882 0.00007 0.00001 0.00006 0.00007 2.12889 A23 2.12537 0.00003 -0.00050 0.00052 0.00002 2.12539 A24 2.02895 -0.00010 0.00049 -0.00054 -0.00005 2.02891 D1 0.00892 -0.00054 -0.00205 -0.00559 -0.00762 0.00130 D2 3.12500 0.00075 0.00741 0.01207 0.01949 -3.13870 D3 -3.12169 -0.00108 -0.01304 -0.01420 -0.02725 3.13425 D4 -0.00561 0.00021 -0.00358 0.00346 -0.00014 -0.00575 D5 -3.05518 -0.00014 0.01185 -0.02824 -0.01637 -3.07155 D6 -0.98971 -0.00022 0.01146 -0.02827 -0.01680 -1.00651 D7 1.11126 -0.00052 0.00903 -0.03375 -0.02472 1.08654 D8 0.07587 0.00037 0.02245 -0.01997 0.00248 0.07835 D9 2.14133 0.00029 0.02206 -0.01999 0.00205 2.14338 D10 -2.04089 -0.00001 0.01963 -0.02548 -0.00586 -2.04675 D11 -2.97244 0.00044 -0.00599 0.00137 -0.00461 -2.97705 D12 -0.92758 0.00027 -0.00758 0.00181 -0.00576 -0.93334 D13 1.18680 0.00021 -0.00607 -0.00022 -0.00630 1.18050 D14 1.18459 -0.00016 -0.00917 -0.00498 -0.01415 1.17044 D15 -3.05374 -0.00033 -0.01077 -0.00454 -0.01531 -3.06904 D16 -0.93936 -0.00039 -0.00926 -0.00657 -0.01584 -0.95520 D17 -0.86511 0.00004 -0.00807 -0.00382 -0.01189 -0.87700 D18 1.17975 -0.00013 -0.00967 -0.00338 -0.01305 1.16671 D19 -2.98905 -0.00019 -0.00816 -0.00541 -0.01358 -3.00263 D20 -1.01846 -0.00002 0.03628 -0.03738 -0.00109 -1.01955 D21 2.11397 -0.00022 0.03677 -0.04444 -0.00768 2.10629 D22 3.14037 0.00032 0.03793 -0.03642 0.00151 -3.14130 D23 -0.01038 0.00013 0.03841 -0.04348 -0.00507 -0.01545 D24 1.08539 0.00002 0.03846 -0.04032 -0.00186 1.08353 D25 -2.06537 -0.00018 0.03895 -0.04739 -0.00844 -2.07381 D26 0.00971 -0.00006 -0.00480 0.00552 0.00072 0.01042 D27 3.14139 0.00041 -0.00052 0.01141 0.01088 -3.13091 D28 -3.14144 -0.00026 -0.00429 -0.00184 -0.00613 3.13561 D29 -0.00976 0.00022 -0.00001 0.00405 0.00404 -0.00572 Item Value Threshold Converged? Maximum Force 0.003825 0.000450 NO RMS Force 0.000694 0.000300 NO Maximum Displacement 0.025582 0.001800 NO RMS Displacement 0.009314 0.001200 NO Predicted change in Energy=-7.412013D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.688660 -1.318720 -0.107221 2 1 0 -0.082686 -1.223373 -0.853133 3 6 0 0.980194 -0.292175 0.663911 4 1 0 0.468698 0.647306 0.574486 5 1 0 1.744865 -0.349298 1.416606 6 6 0 1.366181 -2.666635 -0.050120 7 1 0 2.074619 -2.696564 0.769552 8 1 0 0.617206 -3.433663 0.127902 9 6 0 2.103784 -2.999703 -1.375885 10 1 0 2.431523 -4.033405 -1.355830 11 1 0 1.401586 -2.894664 -2.199483 12 6 0 3.288371 -2.092773 -1.599801 13 1 0 3.066114 -1.041463 -1.635474 14 6 0 4.531281 -2.505903 -1.730676 15 1 0 4.791433 -3.548172 -1.694797 16 1 0 5.342676 -1.818890 -1.879210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077242 0.000000 3 C 1.316598 2.073226 0.000000 4 H 2.092455 2.416932 1.073429 0.000000 5 H 2.092223 3.042312 1.074492 1.825100 0.000000 6 C 1.509692 2.197055 2.509359 3.489672 2.768526 7 H 2.141977 3.075282 2.643863 3.714633 2.457045 8 H 2.129172 2.517470 3.207493 4.108016 3.527843 9 C 2.537280 2.865182 3.571265 4.447261 3.866714 10 H 3.459207 3.803976 4.492495 5.430273 4.661603 11 H 2.714668 2.609394 3.892242 4.594642 4.435406 12 C 3.096038 3.560533 3.700571 4.492896 3.810620 13 H 2.839844 3.249629 3.193691 3.805579 3.397054 14 C 4.337136 4.868641 4.821292 5.635697 4.724452 15 H 4.931896 5.465357 5.539906 6.437214 5.403258 16 H 5.004996 5.553561 5.275374 5.988189 5.095719 6 7 8 9 10 6 C 0.000000 7 H 1.083809 0.000000 8 H 1.086733 1.754731 0.000000 9 C 1.553269 2.166943 2.158613 0.000000 10 H 2.169768 2.536094 2.419276 1.084599 0.000000 11 H 2.161715 3.050801 2.514457 1.087396 1.751928 12 C 2.534885 2.729760 3.452255 1.508612 2.135360 13 H 2.836247 3.083272 3.850878 2.197310 3.071257 14 C 3.587194 3.510368 4.431144 2.502491 2.623500 15 H 3.900567 3.765546 4.556261 2.761518 2.433007 16 H 4.458335 4.297261 5.382013 3.483975 3.694972 11 12 13 14 15 11 H 0.000000 12 C 2.136026 0.000000 13 H 2.554038 1.075138 0.000000 14 C 3.188402 1.316294 2.073732 0.000000 15 H 3.488960 2.094375 3.043655 1.074845 0.000000 16 H 4.097811 2.091232 2.417961 1.073504 1.824362 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.696554 0.135286 -0.286781 2 1 0 1.952407 0.537892 -1.252647 3 6 0 2.276242 -0.969714 0.133182 4 1 0 3.004575 -1.488682 -0.460496 5 1 0 2.044420 -1.401937 1.089203 6 6 0 0.659087 0.917000 0.482476 7 1 0 0.514805 0.483755 1.465391 8 1 0 1.009177 1.937160 0.615513 9 6 0 -0.703111 0.959189 -0.262696 10 1 0 -1.363869 1.661237 0.234175 11 1 0 -0.535037 1.326031 -1.272453 12 6 0 -1.352452 -0.401390 -0.318274 13 1 0 -0.773020 -1.171607 -0.794664 14 6 0 -2.536392 -0.685087 0.182158 15 1 0 -3.141029 0.057708 0.669971 16 1 0 -2.952002 -1.673258 0.125618 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9973977 1.9310184 1.6600094 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 217.6503324264 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= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\react_gauche3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000161 -0.000313 -0.000622 Ang= 0.08 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=4722955. 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) = -231.692658896 A.U. after 10 cycles NFock= 10 Conv=0.38D-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 0.000128760 -0.000033233 -0.000128756 2 1 -0.000082217 0.000024422 0.000047910 3 6 0.000338318 -0.000145329 -0.000244206 4 1 -0.000180104 -0.000088391 0.000079981 5 1 -0.000077166 -0.000030150 0.000067412 6 6 -0.000049302 0.000015009 0.000212415 7 1 -0.000070192 -0.000016146 -0.000119287 8 1 -0.000035926 0.000073963 0.000085199 9 6 0.000066103 0.000155368 -0.000253835 10 1 -0.000055257 0.000191152 0.000119254 11 1 0.000079287 -0.000095346 0.000103183 12 6 -0.000103190 -0.000001977 -0.000063878 13 1 0.000078234 -0.000025724 0.000038624 14 6 0.000037541 -0.000037171 0.000151559 15 1 -0.000047411 0.000014144 -0.000040368 16 1 -0.000027477 -0.000000590 -0.000055207 ------------------------------------------------------------------- Cartesian Forces: Max 0.000338318 RMS 0.000112530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000294002 RMS 0.000089678 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -6.62D-05 DEPred=-7.41D-05 R= 8.93D-01 TightC=F SS= 1.41D+00 RLast= 6.49D-02 DXNew= 2.4000D+00 1.9475D-01 Trust test= 8.93D-01 RLast= 6.49D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 0 Eigenvalues --- 0.00225 0.00255 0.00334 0.01274 0.01666 Eigenvalues --- 0.02677 0.02681 0.02804 0.03948 0.04286 Eigenvalues --- 0.04659 0.05359 0.05481 0.09019 0.09381 Eigenvalues --- 0.12330 0.12742 0.14601 0.15904 0.16000 Eigenvalues --- 0.16002 0.16006 0.16082 0.20023 0.21835 Eigenvalues --- 0.22075 0.23557 0.28141 0.28839 0.30949 Eigenvalues --- 0.37080 0.37185 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37233 0.37257 0.37448 0.37802 Eigenvalues --- 0.53870 0.64185 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-1.46283624D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.85131 0.11564 0.03305 Iteration 1 RMS(Cart)= 0.00346743 RMS(Int)= 0.00000675 Iteration 2 RMS(Cart)= 0.00000778 RMS(Int)= 0.00000261 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000261 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03569 0.00003 -0.00014 0.00020 0.00006 2.03575 R2 2.48801 -0.00024 -0.00027 0.00003 -0.00024 2.48777 R3 2.85290 -0.00029 -0.00035 -0.00040 -0.00076 2.85215 R4 2.02849 0.00000 0.00003 -0.00005 -0.00002 2.02847 R5 2.03050 -0.00001 -0.00003 0.00002 -0.00001 2.03049 R6 2.04810 -0.00014 -0.00008 -0.00026 -0.00034 2.04776 R7 2.05363 -0.00001 0.00002 -0.00014 -0.00011 2.05351 R8 2.93525 -0.00003 -0.00002 -0.00014 -0.00016 2.93509 R9 2.04959 -0.00020 0.00001 -0.00049 -0.00049 2.04911 R10 2.05488 -0.00014 0.00001 -0.00041 -0.00040 2.05448 R11 2.85086 -0.00008 -0.00009 0.00005 -0.00005 2.85082 R12 2.03172 -0.00004 -0.00007 -0.00002 -0.00009 2.03163 R13 2.48744 -0.00003 -0.00040 0.00056 0.00016 2.48759 R14 2.03116 -0.00003 -0.00005 -0.00001 -0.00006 2.03110 R15 2.02863 -0.00001 0.00002 -0.00007 -0.00005 2.02858 A1 2.08874 0.00004 0.00015 -0.00006 0.00010 2.08884 A2 2.01148 0.00014 0.00042 0.00040 0.00083 2.01231 A3 2.18293 -0.00019 -0.00059 -0.00033 -0.00091 2.18202 A4 2.12715 -0.00010 0.00012 -0.00081 -0.00067 2.12648 A5 2.12518 0.00005 -0.00030 0.00060 0.00031 2.12549 A6 2.03085 0.00005 0.00014 0.00021 0.00036 2.03121 A7 1.92475 0.00005 -0.00040 0.00054 0.00015 1.92490 A8 1.90400 -0.00006 0.00056 -0.00117 -0.00062 1.90338 A9 1.95226 -0.00006 -0.00053 0.00054 0.00001 1.95227 A10 1.88296 -0.00002 -0.00008 0.00000 -0.00007 1.88288 A11 1.90625 -0.00004 -0.00016 -0.00017 -0.00032 1.90592 A12 1.89205 0.00014 0.00064 0.00023 0.00087 1.89292 A13 1.90930 -0.00012 0.00020 -0.00189 -0.00169 1.90762 A14 1.89558 0.00000 0.00018 0.00038 0.00056 1.89614 A15 1.95051 0.00009 0.00033 0.00029 0.00063 1.95113 A16 1.87675 0.00002 -0.00023 0.00032 0.00009 1.87684 A17 1.91604 -0.00002 -0.00047 -0.00006 -0.00053 1.91551 A18 1.91407 0.00003 -0.00003 0.00095 0.00092 1.91499 A19 2.01578 0.00014 -0.00021 0.00113 0.00092 2.01670 A20 2.17428 -0.00014 0.00009 -0.00092 -0.00083 2.17345 A21 2.09301 0.00000 0.00013 -0.00025 -0.00011 2.09290 A22 2.12889 -0.00004 -0.00001 -0.00024 -0.00025 2.12864 A23 2.12539 0.00000 -0.00007 0.00002 -0.00005 2.12534 A24 2.02891 0.00004 0.00008 0.00022 0.00030 2.02920 D1 0.00130 0.00013 0.00084 0.00196 0.00280 0.00409 D2 -3.13870 -0.00013 -0.00183 -0.00107 -0.00290 3.14159 D3 3.13425 0.00022 0.00218 0.00320 0.00537 3.13961 D4 -0.00575 -0.00005 -0.00050 0.00017 -0.00033 -0.00608 D5 -3.07155 0.00004 0.00414 -0.00133 0.00281 -3.06874 D6 -1.00651 0.00001 0.00415 -0.00171 0.00244 -1.00408 D7 1.08654 0.00010 0.00498 -0.00186 0.00312 1.08966 D8 0.07835 -0.00004 0.00286 -0.00252 0.00034 0.07869 D9 2.14338 -0.00007 0.00287 -0.00290 -0.00003 2.14335 D10 -2.04675 0.00002 0.00370 -0.00305 0.00065 -2.04610 D11 -2.97705 0.00001 -0.00018 0.00064 0.00047 -2.97658 D12 -0.93334 -0.00003 -0.00023 0.00019 -0.00004 -0.93338 D13 1.18050 0.00006 0.00006 0.00182 0.00188 1.18239 D14 1.17044 0.00001 0.00078 -0.00028 0.00050 1.17094 D15 -3.06904 -0.00003 0.00073 -0.00074 -0.00001 -3.06905 D16 -0.95520 0.00006 0.00102 0.00089 0.00192 -0.95328 D17 -0.87700 -0.00002 0.00061 -0.00033 0.00028 -0.87672 D18 1.16671 -0.00006 0.00055 -0.00078 -0.00023 1.16647 D19 -3.00263 0.00003 0.00084 0.00085 0.00169 -3.00094 D20 -1.01955 -0.00005 0.00539 -0.00003 0.00535 -1.01420 D21 2.10629 -0.00006 0.00643 -0.00292 0.00351 2.10981 D22 -3.14130 0.00007 0.00524 0.00220 0.00744 -3.13386 D23 -0.01545 0.00005 0.00628 -0.00069 0.00560 -0.00986 D24 1.08353 0.00004 0.00581 0.00128 0.00709 1.09062 D25 -2.07381 0.00002 0.00686 -0.00161 0.00525 -2.06856 D26 0.01042 0.00005 -0.00080 0.00248 0.00169 0.01211 D27 -3.13091 -0.00004 -0.00169 0.00134 -0.00035 -3.13126 D28 3.13561 0.00003 0.00029 -0.00052 -0.00022 3.13539 D29 -0.00572 -0.00006 -0.00060 -0.00166 -0.00226 -0.00798 Item Value Threshold Converged? Maximum Force 0.000294 0.000450 YES RMS Force 0.000090 0.000300 YES Maximum Displacement 0.012627 0.001800 NO RMS Displacement 0.003466 0.001200 NO Predicted change in Energy=-2.656407D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.687580 -1.318549 -0.108124 2 1 0 -0.085744 -1.224432 -0.852186 3 6 0 0.978972 -0.291900 0.662707 4 1 0 0.463338 0.645573 0.576115 5 1 0 1.743696 -0.348409 1.415387 6 6 0 1.366301 -2.665374 -0.050142 7 1 0 2.074529 -2.694252 0.769509 8 1 0 0.617693 -3.432520 0.128555 9 6 0 2.104828 -2.998238 -1.375344 10 1 0 2.432413 -4.031675 -1.353217 11 1 0 1.403472 -2.894513 -2.199547 12 6 0 3.290291 -2.092337 -1.598623 13 1 0 3.070664 -1.040367 -1.629319 14 6 0 4.532151 -2.507886 -1.732608 15 1 0 4.789583 -3.550949 -1.701480 16 1 0 5.344740 -1.822265 -1.880858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077272 0.000000 3 C 1.316472 2.073195 0.000000 4 H 2.091947 2.416290 1.073421 0.000000 5 H 2.092280 3.042393 1.074487 1.825293 0.000000 6 C 1.509292 2.197276 2.508297 3.488540 2.767404 7 H 2.141595 3.075231 2.642526 3.713188 2.455521 8 H 2.128327 2.516412 3.206140 4.105482 3.526409 9 C 2.536887 2.866825 3.570080 4.447476 3.865254 10 H 3.457710 3.804309 4.490252 5.429202 4.658964 11 H 2.714814 2.611956 3.891824 4.595689 4.434652 12 C 3.097490 3.564834 3.700998 4.496366 3.810183 13 H 2.840864 3.255876 3.191984 3.808475 3.392622 14 C 4.339839 4.873126 4.824232 5.641786 4.727441 15 H 4.934453 5.468345 5.543603 6.443185 5.408192 16 H 5.008538 5.559292 5.279362 5.996251 5.099509 6 7 8 9 10 6 C 0.000000 7 H 1.083628 0.000000 8 H 1.086673 1.754489 0.000000 9 C 1.553185 2.166500 2.159139 0.000000 10 H 2.168267 2.534315 2.418231 1.084340 0.000000 11 H 2.161904 3.050528 2.515345 1.087185 1.751609 12 C 2.535332 2.729182 3.452827 1.508587 2.134763 13 H 2.835366 3.079285 3.850919 2.197863 3.071078 14 C 3.588608 3.512155 4.431913 2.501995 2.621978 15 H 3.902566 3.769779 4.557161 2.760392 2.430768 16 H 4.459858 4.298731 5.382901 3.483602 3.693446 11 12 13 14 15 11 H 0.000000 12 C 2.136512 0.000000 13 H 2.557839 1.075090 0.000000 14 C 3.186871 1.316377 2.073699 0.000000 15 H 3.484929 2.094279 3.043504 1.074812 0.000000 16 H 4.096934 2.091256 2.417862 1.073478 1.824480 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.697309 0.135573 -0.287329 2 1 0 1.955482 0.539734 -1.251962 3 6 0 2.276630 -0.969419 0.132762 4 1 0 3.008798 -1.485158 -0.458995 5 1 0 2.044622 -1.401880 1.088624 6 6 0 0.659740 0.916076 0.482235 7 1 0 0.515640 0.482348 1.464765 8 1 0 1.010017 1.936031 0.615865 9 6 0 -0.702563 0.957642 -0.262602 10 1 0 -1.362062 1.659598 0.235508 11 1 0 -0.535581 1.324914 -1.272156 12 6 0 -1.352952 -0.402466 -0.316780 13 1 0 -0.772798 -1.175408 -0.787738 14 6 0 -2.538840 -0.682838 0.181127 15 1 0 -3.144080 0.062825 0.663714 16 1 0 -2.955983 -1.670409 0.125900 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0122854 1.9291349 1.6589943 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 217.6529840817 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= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\react_gauche3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000107 0.000046 0.000122 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=4722955. 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) = -231.692661028 A.U. after 9 cycles NFock= 9 Conv=0.60D-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 0.000060587 -0.000016593 0.000025086 2 1 0.000002590 0.000002317 0.000022784 3 6 -0.000056933 -0.000021065 0.000036206 4 1 0.000022985 0.000038968 -0.000015296 5 1 -0.000004535 0.000006816 -0.000021066 6 6 -0.000035545 0.000098021 -0.000040740 7 1 -0.000000201 -0.000001019 -0.000006993 8 1 -0.000002045 -0.000029202 0.000008806 9 6 0.000044470 -0.000012061 -0.000059273 10 1 0.000037390 -0.000007619 -0.000047430 11 1 -0.000000848 -0.000012070 0.000012537 12 6 0.000036864 -0.000070406 0.000168059 13 1 -0.000011494 -0.000011790 -0.000050308 14 6 -0.000098012 0.000029250 -0.000036673 15 1 -0.000001542 0.000008069 0.000004777 16 1 0.000006267 -0.000001617 -0.000000476 ------------------------------------------------------------------- Cartesian Forces: Max 0.000168059 RMS 0.000042170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000095982 RMS 0.000027948 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 DE= -2.13D-06 DEPred=-2.66D-06 R= 8.03D-01 TightC=F SS= 1.41D+00 RLast= 1.75D-02 DXNew= 2.4000D+00 5.2366D-02 Trust test= 8.03D-01 RLast= 1.75D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00227 0.00256 0.00331 0.01365 0.01681 Eigenvalues --- 0.02678 0.02683 0.02850 0.03940 0.04395 Eigenvalues --- 0.04693 0.05391 0.05473 0.09120 0.09406 Eigenvalues --- 0.12265 0.12985 0.14703 0.15856 0.16001 Eigenvalues --- 0.16003 0.16023 0.16064 0.20286 0.21913 Eigenvalues --- 0.22686 0.23514 0.27658 0.29119 0.30981 Eigenvalues --- 0.36845 0.37164 0.37215 0.37229 0.37230 Eigenvalues --- 0.37230 0.37236 0.37312 0.37583 0.37758 Eigenvalues --- 0.54383 0.64274 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-1.28560748D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.76342 0.20304 0.02911 0.00443 Iteration 1 RMS(Cart)= 0.00103501 RMS(Int)= 0.00000094 Iteration 2 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03575 -0.00002 -0.00004 0.00001 -0.00003 2.03572 R2 2.48777 0.00001 -0.00004 0.00002 -0.00002 2.48775 R3 2.85215 0.00000 0.00009 -0.00016 -0.00007 2.85208 R4 2.02847 0.00002 0.00001 0.00004 0.00005 2.02852 R5 2.03049 -0.00002 0.00000 -0.00003 -0.00004 2.03045 R6 2.04776 -0.00001 0.00007 -0.00009 -0.00003 2.04773 R7 2.05351 0.00002 0.00005 0.00000 0.00005 2.05356 R8 2.93509 0.00003 0.00005 0.00009 0.00014 2.93523 R9 2.04911 0.00002 0.00012 -0.00011 0.00001 2.04912 R10 2.05448 -0.00001 0.00011 -0.00014 -0.00003 2.05445 R11 2.85082 -0.00009 -0.00003 -0.00026 -0.00029 2.85053 R12 2.03163 -0.00001 0.00000 -0.00004 -0.00003 2.03159 R13 2.48759 -0.00010 -0.00016 0.00001 -0.00015 2.48744 R14 2.03110 -0.00001 0.00000 -0.00002 -0.00002 2.03108 R15 2.02858 0.00000 0.00002 -0.00001 0.00001 2.02859 A1 2.08884 -0.00003 0.00001 -0.00013 -0.00012 2.08872 A2 2.01231 -0.00001 -0.00014 0.00013 0.00000 2.01231 A3 2.18202 0.00004 0.00012 0.00000 0.00013 2.18215 A4 2.12648 0.00002 0.00020 -0.00012 0.00008 2.12656 A5 2.12549 -0.00001 -0.00014 0.00012 -0.00002 2.12547 A6 2.03121 -0.00001 -0.00006 0.00000 -0.00006 2.03115 A7 1.92490 -0.00002 -0.00015 0.00002 -0.00013 1.92477 A8 1.90338 0.00001 0.00028 -0.00018 0.00011 1.90349 A9 1.95227 0.00004 -0.00013 0.00034 0.00021 1.95249 A10 1.88288 0.00000 0.00001 -0.00011 -0.00010 1.88278 A11 1.90592 -0.00002 0.00003 -0.00022 -0.00020 1.90573 A12 1.89292 -0.00001 -0.00004 0.00014 0.00010 1.89301 A13 1.90762 0.00008 0.00048 -0.00010 0.00037 1.90799 A14 1.89614 0.00001 -0.00010 0.00014 0.00003 1.89618 A15 1.95113 -0.00009 -0.00010 -0.00015 -0.00025 1.95089 A16 1.87684 -0.00002 -0.00007 0.00000 -0.00007 1.87677 A17 1.91551 -0.00001 0.00001 -0.00021 -0.00020 1.91531 A18 1.91499 0.00004 -0.00022 0.00034 0.00012 1.91511 A19 2.01670 -0.00001 -0.00029 0.00025 -0.00004 2.01667 A20 2.17345 0.00001 0.00025 -0.00019 0.00005 2.17350 A21 2.09290 0.00000 0.00005 -0.00004 0.00001 2.09291 A22 2.12864 0.00000 0.00006 -0.00008 -0.00002 2.12862 A23 2.12534 0.00001 0.00000 0.00005 0.00005 2.12539 A24 2.02920 0.00000 -0.00006 0.00003 -0.00003 2.02918 D1 0.00409 -0.00003 -0.00045 -0.00036 -0.00081 0.00328 D2 3.14159 0.00001 0.00018 -0.00005 0.00013 -3.14147 D3 3.13961 -0.00003 -0.00061 -0.00011 -0.00072 3.13890 D4 -0.00608 0.00001 0.00001 0.00021 0.00022 -0.00586 D5 -3.06874 0.00000 0.00011 0.00014 0.00026 -3.06848 D6 -1.00408 0.00000 0.00021 -0.00009 0.00012 -1.00396 D7 1.08966 0.00001 0.00027 0.00018 0.00045 1.09010 D8 0.07869 0.00000 0.00027 -0.00010 0.00016 0.07885 D9 2.14335 0.00000 0.00036 -0.00034 0.00003 2.14338 D10 -2.04610 0.00001 0.00042 -0.00007 0.00036 -2.04575 D11 -2.97658 -0.00003 -0.00007 -0.00120 -0.00127 -2.97785 D12 -0.93338 -0.00001 0.00006 -0.00118 -0.00112 -0.93451 D13 1.18239 -0.00001 -0.00035 -0.00076 -0.00111 1.18128 D14 1.17094 -0.00002 0.00018 -0.00130 -0.00112 1.16982 D15 -3.06905 0.00000 0.00031 -0.00128 -0.00097 -3.07002 D16 -0.95328 0.00000 -0.00010 -0.00086 -0.00096 -0.95424 D17 -0.87672 0.00000 0.00018 -0.00111 -0.00094 -0.87766 D18 1.16647 0.00002 0.00031 -0.00110 -0.00079 1.16568 D19 -3.00094 0.00001 -0.00010 -0.00068 -0.00078 -3.00172 D20 -1.01420 0.00000 -0.00053 -0.00131 -0.00184 -1.01603 D21 2.10981 0.00003 0.00014 -0.00009 0.00005 2.10986 D22 -3.13386 -0.00003 -0.00108 -0.00093 -0.00201 -3.13587 D23 -0.00986 0.00000 -0.00041 0.00029 -0.00012 -0.00998 D24 1.09062 -0.00003 -0.00087 -0.00100 -0.00188 1.08875 D25 -2.06856 0.00001 -0.00021 0.00022 0.00001 -2.06855 D26 0.01211 -0.00002 -0.00052 -0.00054 -0.00105 0.01105 D27 -3.13126 -0.00002 -0.00029 -0.00070 -0.00099 -3.13225 D28 3.13539 0.00001 0.00018 0.00074 0.00091 3.13630 D29 -0.00798 0.00002 0.00040 0.00058 0.00098 -0.00701 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.003413 0.001800 NO RMS Displacement 0.001035 0.001200 YES Predicted change in Energy=-2.338682D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.687877 -1.318467 -0.108068 2 1 0 -0.085438 -1.223798 -0.852045 3 6 0 0.979687 -0.292073 0.662926 4 1 0 0.464952 0.645902 0.576076 5 1 0 1.744477 -0.348988 1.415480 6 6 0 1.365866 -2.665632 -0.050399 7 1 0 2.073911 -2.695005 0.769376 8 1 0 0.616914 -3.432527 0.128084 9 6 0 2.104786 -2.998660 -1.375426 10 1 0 2.433039 -4.031891 -1.353222 11 1 0 1.403576 -2.895463 -2.199796 12 6 0 3.289775 -2.092321 -1.598426 13 1 0 3.069371 -1.040592 -1.631125 14 6 0 4.531817 -2.507216 -1.731972 15 1 0 4.789880 -3.550078 -1.699688 16 1 0 5.344017 -1.821285 -1.880950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077257 0.000000 3 C 1.316461 2.073100 0.000000 4 H 2.092007 2.416245 1.073449 0.000000 5 H 2.092245 3.042294 1.074467 1.825265 0.000000 6 C 1.509255 2.197227 2.508337 3.488607 2.767487 7 H 2.141461 3.075101 2.642488 3.713190 2.455560 8 H 2.128392 2.516433 3.206261 4.105773 3.526612 9 C 2.537100 2.867254 3.570202 4.447500 3.865196 10 H 3.458131 3.805166 4.490359 5.429301 4.658712 11 H 2.715598 2.613056 3.892621 4.596493 4.435196 12 C 3.096755 3.564194 3.700150 4.495104 3.809303 13 H 2.840498 3.254743 3.192135 3.807755 3.393444 14 C 4.338901 4.872420 4.822864 5.639915 4.725851 15 H 4.933535 5.467980 5.542031 6.441301 5.406082 16 H 5.007552 5.558293 5.277989 5.994103 5.098117 6 7 8 9 10 6 C 0.000000 7 H 1.083614 0.000000 8 H 1.086698 1.754432 0.000000 9 C 1.553256 2.166410 2.159292 0.000000 10 H 2.168610 2.534099 2.419053 1.084347 0.000000 11 H 2.161979 3.050494 2.515214 1.087167 1.751556 12 C 2.535054 2.729110 3.452705 1.508436 2.134491 13 H 2.835733 3.080654 3.851066 2.197689 3.070833 14 C 3.588318 3.511881 4.431982 2.501823 2.621631 15 H 3.902085 3.768808 4.557215 2.760242 2.430407 16 H 4.459767 4.298977 5.383105 3.483444 3.693110 11 12 13 14 15 11 H 0.000000 12 C 2.136452 0.000000 13 H 2.557109 1.075073 0.000000 14 C 3.186767 1.316298 2.073622 0.000000 15 H 3.485065 2.094188 3.043415 1.074802 0.000000 16 H 4.096656 2.091217 2.417832 1.073483 1.824459 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.697061 0.135396 -0.287330 2 1 0 1.955436 0.539191 -1.252044 3 6 0 2.276085 -0.969652 0.132990 4 1 0 3.007622 -1.486172 -0.458918 5 1 0 2.043858 -1.401904 1.088871 6 6 0 0.659780 0.916492 0.481948 7 1 0 0.515741 0.483149 1.464641 8 1 0 1.010301 1.936428 0.615276 9 6 0 -0.702842 0.958028 -0.262460 10 1 0 -1.362718 1.659381 0.236014 11 1 0 -0.536330 1.325810 -1.271886 12 6 0 -1.352524 -0.402241 -0.316850 13 1 0 -0.772882 -1.174290 -0.789860 14 6 0 -2.538034 -0.683393 0.181306 15 1 0 -3.143090 0.061577 0.665173 16 1 0 -2.955099 -1.670947 0.125109 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0086490 1.9299747 1.6594346 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 217.6622611304 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= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\react_gauche3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000015 -0.000015 -0.000015 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4722955. 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) = -231.692661204 A.U. after 8 cycles NFock= 8 Conv=0.45D-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 0.000008251 -0.000016015 -0.000013785 2 1 -0.000000087 0.000003302 0.000000790 3 6 0.000002616 0.000016429 0.000000260 4 1 -0.000001734 0.000001402 0.000006028 5 1 -0.000001309 0.000001217 -0.000000169 6 6 -0.000013501 0.000009831 -0.000001113 7 1 0.000009610 -0.000002495 0.000005524 8 1 0.000001980 -0.000013600 -0.000003853 9 6 0.000001364 -0.000006435 0.000024763 10 1 -0.000005711 -0.000014714 0.000002567 11 1 0.000000660 0.000007930 -0.000000627 12 6 -0.000025585 0.000006122 -0.000052324 13 1 0.000006717 0.000005589 0.000019910 14 6 0.000009860 0.000004717 -0.000004132 15 1 0.000003619 -0.000001463 0.000006342 16 1 0.000003249 -0.000001819 0.000009819 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052324 RMS 0.000011763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018339 RMS 0.000006657 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -1.76D-07 DEPred=-2.34D-07 R= 7.53D-01 Trust test= 7.53D-01 RLast= 5.14D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00225 0.00256 0.00334 0.01537 0.01958 Eigenvalues --- 0.02676 0.02777 0.02931 0.03987 0.04328 Eigenvalues --- 0.04714 0.05361 0.05476 0.09055 0.09467 Eigenvalues --- 0.12292 0.13151 0.14604 0.15748 0.15977 Eigenvalues --- 0.16003 0.16011 0.16044 0.20073 0.21990 Eigenvalues --- 0.22282 0.23323 0.27842 0.29073 0.31083 Eigenvalues --- 0.36853 0.37158 0.37221 0.37230 0.37230 Eigenvalues --- 0.37234 0.37248 0.37289 0.37444 0.37877 Eigenvalues --- 0.54139 0.64571 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.01406569D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.71910 0.22483 0.05254 0.00412 -0.00060 Iteration 1 RMS(Cart)= 0.00032593 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 R2 2.48775 0.00002 0.00000 0.00002 0.00002 2.48777 R3 2.85208 0.00000 0.00005 -0.00006 -0.00001 2.85207 R4 2.02852 0.00000 -0.00001 0.00002 0.00001 2.02853 R5 2.03045 0.00000 0.00001 -0.00001 0.00000 2.03045 R6 2.04773 0.00001 0.00003 0.00000 0.00002 2.04776 R7 2.05356 0.00001 0.00000 0.00002 0.00002 2.05358 R8 2.93523 -0.00001 -0.00002 0.00001 -0.00001 2.93522 R9 2.04912 0.00001 0.00003 0.00000 0.00003 2.04915 R10 2.05445 0.00000 0.00004 -0.00003 0.00000 2.05445 R11 2.85053 0.00001 0.00007 -0.00009 -0.00002 2.85052 R12 2.03159 0.00000 0.00001 0.00000 0.00001 2.03160 R13 2.48744 0.00001 0.00001 -0.00001 0.00000 2.48744 R14 2.03108 0.00000 0.00001 0.00000 0.00000 2.03109 R15 2.02859 0.00000 0.00000 0.00000 0.00000 2.02859 A1 2.08872 -0.00001 0.00003 -0.00007 -0.00004 2.08868 A2 2.01231 0.00000 -0.00005 0.00004 -0.00001 2.01229 A3 2.18215 0.00001 0.00002 0.00003 0.00005 2.18220 A4 2.12656 0.00000 0.00002 0.00001 0.00004 2.12659 A5 2.12547 0.00000 -0.00002 0.00002 0.00000 2.12547 A6 2.03115 0.00000 0.00000 -0.00003 -0.00004 2.03111 A7 1.92477 0.00000 0.00001 0.00002 0.00002 1.92479 A8 1.90349 0.00001 0.00002 0.00007 0.00009 1.90359 A9 1.95249 -0.00001 -0.00007 0.00004 -0.00003 1.95245 A10 1.88278 0.00000 0.00004 -0.00004 -0.00001 1.88277 A11 1.90573 0.00000 0.00006 -0.00010 -0.00004 1.90569 A12 1.89301 -0.00001 -0.00005 0.00002 -0.00003 1.89298 A13 1.90799 0.00000 0.00001 0.00004 0.00005 1.90804 A14 1.89618 0.00000 -0.00004 0.00002 -0.00003 1.89615 A15 1.95089 -0.00001 0.00003 -0.00011 -0.00008 1.95081 A16 1.87677 0.00000 0.00001 -0.00001 0.00000 1.87678 A17 1.91531 0.00001 0.00007 0.00002 0.00009 1.91541 A18 1.91511 0.00000 -0.00008 0.00004 -0.00004 1.91507 A19 2.01667 0.00000 -0.00006 0.00004 -0.00001 2.01665 A20 2.17350 0.00000 0.00005 -0.00001 0.00004 2.17353 A21 2.09291 -0.00001 0.00000 -0.00003 -0.00003 2.09288 A22 2.12862 0.00000 0.00002 -0.00001 0.00001 2.12863 A23 2.12539 0.00000 -0.00001 0.00003 0.00002 2.12541 A24 2.02918 0.00000 -0.00001 -0.00002 -0.00003 2.02914 D1 0.00328 0.00000 0.00010 -0.00010 0.00000 0.00328 D2 -3.14147 0.00000 0.00004 -0.00010 -0.00007 -3.14154 D3 3.13890 0.00000 0.00003 0.00008 0.00011 3.13901 D4 -0.00586 0.00000 -0.00003 0.00008 0.00004 -0.00581 D5 -3.06848 0.00000 -0.00020 0.00024 0.00003 -3.06845 D6 -1.00396 0.00001 -0.00014 0.00024 0.00009 -1.00386 D7 1.09010 0.00000 -0.00024 0.00033 0.00009 1.09020 D8 0.07885 0.00000 -0.00013 0.00006 -0.00007 0.07879 D9 2.14338 0.00000 -0.00007 0.00006 -0.00001 2.14337 D10 -2.04575 0.00000 -0.00017 0.00016 -0.00001 -2.04576 D11 -2.97785 0.00000 0.00036 -0.00031 0.00005 -2.97780 D12 -0.93451 0.00000 0.00036 -0.00029 0.00007 -0.93444 D13 1.18128 -0.00001 0.00024 -0.00029 -0.00005 1.18123 D14 1.16982 0.00000 0.00036 -0.00028 0.00008 1.16990 D15 -3.07002 0.00000 0.00036 -0.00026 0.00009 -3.06993 D16 -0.95424 -0.00001 0.00024 -0.00027 -0.00003 -0.95426 D17 -0.87766 0.00001 0.00031 -0.00018 0.00013 -0.87753 D18 1.16568 0.00001 0.00031 -0.00016 0.00015 1.16583 D19 -3.00172 0.00000 0.00019 -0.00017 0.00003 -3.00169 D20 -1.01603 0.00001 0.00012 -0.00002 0.00011 -1.01593 D21 2.10986 -0.00001 -0.00028 -0.00038 -0.00066 2.10920 D22 -3.13587 0.00001 0.00004 -0.00001 0.00003 -3.13584 D23 -0.00998 -0.00001 -0.00036 -0.00037 -0.00073 -0.01071 D24 1.08875 0.00000 0.00004 -0.00004 0.00000 1.08874 D25 -2.06855 -0.00001 -0.00037 -0.00040 -0.00077 -2.06932 D26 0.01105 0.00000 0.00021 0.00004 0.00025 0.01130 D27 -3.13225 0.00002 0.00026 0.00038 0.00064 -3.13161 D28 3.13630 -0.00001 -0.00021 -0.00034 -0.00055 3.13575 D29 -0.00701 0.00000 -0.00016 0.00000 -0.00016 -0.00717 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001248 0.001800 YES RMS Displacement 0.000326 0.001200 YES Predicted change in Energy=-2.568443D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0773 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3165 -DE/DX = 0.0 ! ! R3 R(1,6) 1.5093 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0734 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0745 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0836 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0867 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5533 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0843 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0872 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5084 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0751 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3163 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0748 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0735 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.6746 -DE/DX = 0.0 ! ! A2 A(2,1,6) 115.2967 -DE/DX = 0.0 ! ! A3 A(3,1,6) 125.0279 -DE/DX = 0.0 ! ! A4 A(1,3,4) 121.8428 -DE/DX = 0.0 ! ! A5 A(1,3,5) 121.7806 -DE/DX = 0.0 ! ! A6 A(4,3,5) 116.3763 -DE/DX = 0.0 ! ! A7 A(1,6,7) 110.2812 -DE/DX = 0.0 ! ! A8 A(1,6,8) 109.0621 -DE/DX = 0.0 ! ! A9 A(1,6,9) 111.8692 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.8754 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.1902 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.4616 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.3199 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.6429 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.7776 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.5313 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.7393 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.7278 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.5465 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.5323 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.9151 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.961 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.7757 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2632 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.1881 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -179.9931 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 179.8457 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) -0.3356 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) -175.8111 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) -57.5227 -DE/DX = 0.0 ! ! D7 D(2,1,6,9) 62.4583 -DE/DX = 0.0 ! ! D8 D(3,1,6,7) 4.518 -DE/DX = 0.0 ! ! D9 D(3,1,6,8) 122.8065 -DE/DX = 0.0 ! ! D10 D(3,1,6,9) -117.2126 -DE/DX = 0.0 ! ! D11 D(1,6,9,10) -170.6183 -DE/DX = 0.0 ! ! D12 D(1,6,9,11) -53.5434 -DE/DX = 0.0 ! ! D13 D(1,6,9,12) 67.6822 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 67.0258 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -175.8993 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -54.6738 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -50.2862 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 66.7887 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -171.9858 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -58.2145 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 120.8859 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -179.672 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -0.5717 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 62.3806 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -118.5191 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 0.6333 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -179.4649 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 179.6968 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -0.4014 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.687877 -1.318467 -0.108068 2 1 0 -0.085438 -1.223798 -0.852045 3 6 0 0.979687 -0.292073 0.662926 4 1 0 0.464952 0.645902 0.576076 5 1 0 1.744477 -0.348988 1.415480 6 6 0 1.365866 -2.665632 -0.050399 7 1 0 2.073911 -2.695005 0.769376 8 1 0 0.616914 -3.432527 0.128084 9 6 0 2.104786 -2.998660 -1.375426 10 1 0 2.433039 -4.031891 -1.353222 11 1 0 1.403576 -2.895463 -2.199796 12 6 0 3.289775 -2.092321 -1.598426 13 1 0 3.069371 -1.040592 -1.631125 14 6 0 4.531817 -2.507216 -1.731972 15 1 0 4.789880 -3.550078 -1.699688 16 1 0 5.344017 -1.821285 -1.880950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077257 0.000000 3 C 1.316461 2.073100 0.000000 4 H 2.092007 2.416245 1.073449 0.000000 5 H 2.092245 3.042294 1.074467 1.825265 0.000000 6 C 1.509255 2.197227 2.508337 3.488607 2.767487 7 H 2.141461 3.075101 2.642488 3.713190 2.455560 8 H 2.128392 2.516433 3.206261 4.105773 3.526612 9 C 2.537100 2.867254 3.570202 4.447500 3.865196 10 H 3.458131 3.805166 4.490359 5.429301 4.658712 11 H 2.715598 2.613056 3.892621 4.596493 4.435196 12 C 3.096755 3.564194 3.700150 4.495104 3.809303 13 H 2.840498 3.254743 3.192135 3.807755 3.393444 14 C 4.338901 4.872420 4.822864 5.639915 4.725851 15 H 4.933535 5.467980 5.542031 6.441301 5.406082 16 H 5.007552 5.558293 5.277989 5.994103 5.098117 6 7 8 9 10 6 C 0.000000 7 H 1.083614 0.000000 8 H 1.086698 1.754432 0.000000 9 C 1.553256 2.166410 2.159292 0.000000 10 H 2.168610 2.534099 2.419053 1.084347 0.000000 11 H 2.161979 3.050494 2.515214 1.087167 1.751556 12 C 2.535054 2.729110 3.452705 1.508436 2.134491 13 H 2.835733 3.080654 3.851066 2.197689 3.070833 14 C 3.588318 3.511881 4.431982 2.501823 2.621631 15 H 3.902085 3.768808 4.557215 2.760242 2.430407 16 H 4.459767 4.298977 5.383105 3.483444 3.693110 11 12 13 14 15 11 H 0.000000 12 C 2.136452 0.000000 13 H 2.557109 1.075073 0.000000 14 C 3.186767 1.316298 2.073622 0.000000 15 H 3.485065 2.094188 3.043415 1.074802 0.000000 16 H 4.096656 2.091217 2.417832 1.073483 1.824459 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.697061 0.135396 -0.287330 2 1 0 1.955436 0.539191 -1.252044 3 6 0 2.276085 -0.969652 0.132990 4 1 0 3.007622 -1.486172 -0.458918 5 1 0 2.043858 -1.401904 1.088871 6 6 0 0.659780 0.916492 0.481948 7 1 0 0.515741 0.483149 1.464641 8 1 0 1.010301 1.936428 0.615276 9 6 0 -0.702842 0.958028 -0.262460 10 1 0 -1.362718 1.659381 0.236014 11 1 0 -0.536330 1.325810 -1.271886 12 6 0 -1.352524 -0.402241 -0.316850 13 1 0 -0.772882 -1.174290 -0.789860 14 6 0 -2.538034 -0.683393 0.181306 15 1 0 -3.143090 0.061577 0.665173 16 1 0 -2.955099 -1.670947 0.125109 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0086490 1.9299747 1.6594346 ********************************************************************** 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 -- -11.17352 -11.16857 -11.16830 -11.16781 -11.15877 Alpha occ. eigenvalues -- -11.15412 -1.09976 -1.04994 -0.97708 -0.86554 Alpha occ. eigenvalues -- -0.76630 -0.74784 -0.65286 -0.63719 -0.60048 Alpha occ. eigenvalues -- -0.59747 -0.54805 -0.52246 -0.50761 -0.47399 Alpha occ. eigenvalues -- -0.46477 -0.36990 -0.35246 Alpha virt. eigenvalues -- 0.18423 0.19629 0.29151 0.30099 0.30627 Alpha virt. eigenvalues -- 0.30957 0.33291 0.35808 0.36382 0.37592 Alpha virt. eigenvalues -- 0.38115 0.38941 0.43553 0.50523 0.52541 Alpha virt. eigenvalues -- 0.59832 0.60600 0.86676 0.87430 0.94277 Alpha virt. eigenvalues -- 0.95011 0.96971 1.01303 1.02699 1.04078 Alpha virt. eigenvalues -- 1.08676 1.10367 1.11575 1.11997 1.14074 Alpha virt. eigenvalues -- 1.17226 1.19479 1.29576 1.31553 1.34792 Alpha virt. eigenvalues -- 1.34972 1.38376 1.40006 1.40323 1.43621 Alpha virt. eigenvalues -- 1.44694 1.53728 1.59667 1.63879 1.66023 Alpha virt. eigenvalues -- 1.73926 1.77061 2.01326 2.08155 2.32997 Alpha virt. eigenvalues -- 2.48421 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.288898 0.397757 0.541977 -0.051582 -0.054379 0.270163 2 H 0.397757 0.460404 -0.041055 -0.002096 0.002299 -0.040631 3 C 0.541977 -0.041055 5.195652 0.395995 0.399411 -0.078907 4 H -0.051582 -0.002096 0.395995 0.466347 -0.021368 0.002579 5 H -0.054379 0.002299 0.399411 -0.021368 0.464950 -0.001787 6 C 0.270163 -0.040631 -0.078907 0.002579 -0.001787 5.455926 7 H -0.048858 0.002209 0.001850 0.000054 0.002248 0.388733 8 H -0.048704 -0.000654 0.001060 -0.000063 0.000055 0.386852 9 C -0.091464 0.000038 0.000615 -0.000071 0.000001 0.248865 10 H 0.003525 -0.000037 -0.000048 0.000001 0.000000 -0.037509 11 H -0.001453 0.001978 0.000180 0.000000 0.000006 -0.048713 12 C -0.000168 0.000154 0.000110 0.000002 0.000066 -0.090448 13 H 0.004259 0.000078 0.001673 0.000035 0.000050 -0.001728 14 C 0.000198 0.000000 0.000054 0.000000 0.000004 0.000544 15 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000012 16 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.000070 7 8 9 10 11 12 1 C -0.048858 -0.048704 -0.091464 0.003525 -0.001453 -0.000168 2 H 0.002209 -0.000654 0.000038 -0.000037 0.001978 0.000154 3 C 0.001850 0.001060 0.000615 -0.000048 0.000180 0.000110 4 H 0.000054 -0.000063 -0.000071 0.000001 0.000000 0.000002 5 H 0.002248 0.000055 0.000001 0.000000 0.000006 0.000066 6 C 0.388733 0.386852 0.248865 -0.037509 -0.048713 -0.090448 7 H 0.489418 -0.021922 -0.041339 -0.000745 0.003157 -0.000313 8 H -0.021922 0.503833 -0.044831 -0.002192 -0.000458 0.004085 9 C -0.041339 -0.044831 5.462602 0.393966 0.383749 0.265647 10 H -0.000745 -0.002192 0.393966 0.491681 -0.023284 -0.050626 11 H 0.003157 -0.000458 0.383749 -0.023284 0.514247 -0.048369 12 C -0.000313 0.004085 0.265647 -0.050626 -0.048369 5.290708 13 H 0.000339 0.000020 -0.039532 0.002173 -0.000046 0.394986 14 C 0.000861 -0.000026 -0.080362 0.001974 0.000660 0.544575 15 H 0.000046 -0.000001 -0.001840 0.002397 0.000083 -0.054821 16 H -0.000011 0.000001 0.002671 0.000058 -0.000066 -0.051776 13 14 15 16 1 C 0.004259 0.000198 -0.000001 0.000001 2 H 0.000078 0.000000 0.000000 0.000000 3 C 0.001673 0.000054 0.000000 0.000000 4 H 0.000035 0.000000 0.000000 0.000000 5 H 0.000050 0.000004 0.000000 0.000000 6 C -0.001728 0.000544 0.000012 -0.000070 7 H 0.000339 0.000861 0.000046 -0.000011 8 H 0.000020 -0.000026 -0.000001 0.000001 9 C -0.039532 -0.080362 -0.001840 0.002671 10 H 0.002173 0.001974 0.002397 0.000058 11 H -0.000046 0.000660 0.000083 -0.000066 12 C 0.394986 0.544575 -0.054821 -0.051776 13 H 0.441876 -0.038965 0.002189 -0.001941 14 C -0.038965 5.195729 0.399800 0.396779 15 H 0.002189 0.399800 0.472540 -0.021970 16 H -0.001941 0.396779 -0.021970 0.467841 Mulliken charges: 1 1 C -0.210168 2 H 0.219557 3 C -0.418567 4 H 0.210166 5 H 0.208445 6 C -0.453880 7 H 0.224273 8 H 0.222945 9 C -0.458715 10 H 0.218668 11 H 0.218329 12 C -0.203812 13 H 0.234535 14 C -0.421825 15 H 0.201568 16 H 0.208482 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009388 3 C 0.000044 6 C -0.006662 9 C -0.021718 12 C 0.030723 14 C -0.011775 Electronic spatial extent (au): = 772.0836 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1584 Y= 0.2969 Z= -0.0522 Tot= 0.3406 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0481 YY= -37.4387 ZZ= -39.2183 XY= -0.8906 XZ= -2.0989 YZ= -0.1628 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1464 YY= 1.4630 ZZ= -0.3166 XY= -0.8906 XZ= -2.0989 YZ= -0.1628 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.7619 YYY= -0.4723 ZZZ= -0.0868 XYY= -0.1311 XXY= -4.9273 XXZ= 1.0508 XZZ= 4.0094 YZZ= 0.8153 YYZ= 0.1306 XYZ= -1.8108 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.9149 YYYY= -212.8810 ZZZZ= -89.9879 XXXY= -11.2246 XXXZ= -30.2677 YYYX= 2.8063 YYYZ= 1.4244 ZZZX= -2.5737 ZZZY= -2.9701 XXYY= -148.5413 XXZZ= -145.8889 YYZZ= -50.9554 XXYZ= 1.3043 YYXZ= 0.0240 ZZXY= -3.3567 N-N= 2.176622611304D+02 E-N=-9.735414223962D+02 KE= 2.312811750547D+02 1|1| IMPERIAL COLLEGE-CHWS-288|FOpt|RHF|3-21G|C6H10|PN813|12-Oct-2015| 0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||Title Car d Required||0,1|C,0.6878773967,-1.3184665436,-0.108067605|H,-0.0854383 449,-1.2237981805,-0.8520451502|C,0.9796874746,-0.2920725106,0.6629257 354|H,0.4649515715,0.6459024134,0.5760761947|H,1.7444767908,-0.3489883 764,1.4154799362|C,1.365866111,-2.6656324612,-0.0503989493|H,2.0739106 765,-2.6950054239,0.7693755308|H,0.6169144864,-3.4325267771,0.12808427 02|C,2.1047860014,-2.9986602196,-1.3754255657|H,2.4330394558,-4.031890 5704,-1.3532220299|H,1.4035763943,-2.8954629417,-2.1997959969|C,3.2897 74963,-2.0923210822,-1.5984263962|H,3.069370538,-1.0405916149,-1.63112 52132|C,4.5318165898,-2.5072164392,-1.7319722718|H,4.7898796511,-3.550 07843,-1.6996876274|H,5.3440168838,-1.8212851422,-1.8809497517||Versio n=EM64W-G09RevD.01|State=1-A|HF=-231.6926612|RMSD=4.542e-009|RMSF=1.17 6e-005|Dipole=-0.1163075,-0.0665273,0.0007501|Quadrupole=0.1866456,1.4 32097,-1.6187426,-0.1467226,1.2178984,0.1128669|PG=C01 [X(C6H10)]||@ THE GREAT THING ABOUT BEING IMPERFECT IS THE JOY IT BRINGS OTHERS. -- SIGN OUTSIDE LAKE AGASSIZ JR. HIGH SCHOOL, FARGO, N.D. Job cpu time: 0 days 0 hours 0 minutes 38.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 12 16:03:35 2015.