Entering Gaussian System, Link 0=/Applications/gaussian09/g09/g09 Initial command: /Applications/gaussian09/g09/l1.exe "/Users/yf1411/Documents/Physical/CopeRNX/Gauche/Gau-1509.inp" -scrdir="/Users/yf1411/Documents/Physical/CopeRNX/Gauche/" Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = /Applications/gaussian09/g09/l1.exe PID= 1534. 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: EM64M-G09RevD.01 24-Apr-2013 4-Feb-2014 ****************************************** %chk=gauche_3.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------- GUACHE 1,5 HEXADIENE- OPT ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.05698 4.32589 -2.79599 H -2.27851 3.88255 -3.74429 H -2.84292 4.50438 -2.09218 C -0.46216 5.29943 -1.12149 C 0.96541 4.91088 -0.69411 H -1.1611 4.94804 -0.39149 H -0.53358 6.36415 -1.20014 H 1.03683 3.84617 -0.61546 H 1.18694 5.35423 0.25419 C 1.97137 5.41663 -1.74476 H 2.40045 6.3921 -1.64856 C 2.31317 4.62622 -2.79118 H 1.88409 3.65075 -2.88738 H 3.01211 4.97762 -3.52118 C -0.78099 4.66135 -2.48633 H 0.00494 4.48286 -3.19014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,15) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.54 estimate D2E/DX2 ! ! R5 R(4,6) 1.07 estimate D2E/DX2 ! ! R6 R(4,7) 1.07 estimate D2E/DX2 ! ! R7 R(4,15) 1.54 estimate D2E/DX2 ! ! R8 R(5,8) 1.07 estimate D2E/DX2 ! ! R9 R(5,9) 1.07 estimate D2E/DX2 ! ! R10 R(5,10) 1.54 estimate D2E/DX2 ! ! R11 R(10,11) 1.07 estimate D2E/DX2 ! ! R12 R(10,12) 1.3552 estimate D2E/DX2 ! ! R13 R(12,13) 1.07 estimate D2E/DX2 ! ! R14 R(12,14) 1.07 estimate D2E/DX2 ! ! R15 R(15,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,15) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,15) 120.0 estimate D2E/DX2 ! ! A4 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A5 A(5,4,7) 109.4712 estimate D2E/DX2 ! ! A6 A(5,4,15) 109.4712 estimate D2E/DX2 ! ! A7 A(6,4,7) 109.4712 estimate D2E/DX2 ! ! A8 A(6,4,15) 109.4712 estimate D2E/DX2 ! ! A9 A(7,4,15) 109.4712 estimate D2E/DX2 ! ! A10 A(4,5,8) 109.4712 estimate D2E/DX2 ! ! A11 A(4,5,9) 109.4712 estimate D2E/DX2 ! ! A12 A(4,5,10) 109.4712 estimate D2E/DX2 ! ! A13 A(8,5,9) 109.4712 estimate D2E/DX2 ! ! A14 A(8,5,10) 109.4712 estimate D2E/DX2 ! ! A15 A(9,5,10) 109.4712 estimate D2E/DX2 ! ! A16 A(5,10,11) 120.0 estimate D2E/DX2 ! ! A17 A(5,10,12) 120.0 estimate D2E/DX2 ! ! A18 A(11,10,12) 120.0 estimate D2E/DX2 ! ! A19 A(10,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(10,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(1,15,4) 120.0 estimate D2E/DX2 ! ! A23 A(1,15,16) 120.0 estimate D2E/DX2 ! ! A24 A(4,15,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,15,4) -180.0 estimate D2E/DX2 ! ! D2 D(2,1,15,16) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,15,4) -0.0001 estimate D2E/DX2 ! ! D4 D(3,1,15,16) 179.9999 estimate D2E/DX2 ! ! D5 D(6,4,5,8) 60.0 estimate D2E/DX2 ! ! D6 D(6,4,5,9) -60.0 estimate D2E/DX2 ! ! D7 D(6,4,5,10) 180.0 estimate D2E/DX2 ! ! D8 D(7,4,5,8) 180.0 estimate D2E/DX2 ! ! D9 D(7,4,5,9) 60.0 estimate D2E/DX2 ! ! D10 D(7,4,5,10) -60.0 estimate D2E/DX2 ! ! D11 D(15,4,5,8) -60.0 estimate D2E/DX2 ! ! D12 D(15,4,5,9) 180.0 estimate D2E/DX2 ! ! D13 D(15,4,5,10) 60.0 estimate D2E/DX2 ! ! D14 D(5,4,15,1) 150.0 estimate D2E/DX2 ! ! D15 D(5,4,15,16) -30.0 estimate D2E/DX2 ! ! D16 D(6,4,15,1) 30.0 estimate D2E/DX2 ! ! D17 D(6,4,15,16) -150.0 estimate D2E/DX2 ! ! D18 D(7,4,15,1) -90.0 estimate D2E/DX2 ! ! D19 D(7,4,15,16) 90.0 estimate D2E/DX2 ! ! D20 D(4,5,10,11) 90.0 estimate D2E/DX2 ! ! D21 D(4,5,10,12) -90.0 estimate D2E/DX2 ! ! D22 D(8,5,10,11) -150.0 estimate D2E/DX2 ! ! D23 D(8,5,10,12) 30.0 estimate D2E/DX2 ! ! D24 D(9,5,10,11) -30.0 estimate D2E/DX2 ! ! D25 D(9,5,10,12) 150.0 estimate D2E/DX2 ! ! D26 D(5,10,12,13) -0.0001 estimate D2E/DX2 ! ! D27 D(5,10,12,14) -180.0 estimate D2E/DX2 ! ! D28 D(11,10,12,13) 179.9999 estimate D2E/DX2 ! ! D29 D(11,10,12,14) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.056981 4.325895 -2.795988 2 1 0 -2.278506 3.882548 -3.744286 3 1 0 -2.842916 4.504383 -2.092178 4 6 0 -0.462161 5.299435 -1.121489 5 6 0 0.965413 4.910881 -0.694105 6 1 0 -1.161104 4.948037 -0.391491 7 1 0 -0.533580 6.364148 -1.200138 8 1 0 1.036832 3.846168 -0.615457 9 1 0 1.186938 5.354228 0.254194 10 6 0 1.971369 5.416631 -1.744758 11 1 0 2.400446 6.392099 -1.648556 12 6 0 2.313165 4.626219 -2.791176 13 1 0 1.884089 3.650750 -2.887377 14 1 0 3.012108 4.977616 -3.521175 15 6 0 -0.780991 4.661347 -2.486331 16 1 0 0.004944 4.482858 -3.190140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 2.509019 3.490808 2.691159 0.000000 5 C 3.727598 4.569911 4.077159 1.540000 0.000000 6 H 2.640315 3.691218 2.432624 1.070000 2.148263 7 H 3.003658 3.959267 3.096368 1.070000 2.148263 8 H 3.815302 4.558768 4.203141 2.148263 1.070000 9 H 4.569911 5.492083 4.739981 2.148263 1.070000 10 C 4.303765 4.940947 4.912254 2.514809 1.540000 11 H 5.045241 5.708110 5.590449 3.109057 2.272510 12 C 4.380456 4.748148 5.204673 3.308098 2.509019 13 H 3.999526 4.256198 4.868841 3.367702 2.691159 14 H 5.162006 5.407361 6.045436 4.234691 3.490808 15 C 1.355200 2.105120 2.105120 1.540000 2.514809 16 H 2.105120 2.425200 3.052261 2.272510 2.708485 6 7 8 9 10 6 H 0.000000 7 H 1.747303 0.000000 8 H 2.468846 3.024610 0.000000 9 H 2.468846 2.468846 1.747303 0.000000 10 C 3.444314 2.732978 2.148263 2.148263 0.000000 11 H 4.043534 2.968226 3.067328 2.483995 1.070000 12 C 4.234691 3.695370 2.640315 3.327561 1.355200 13 H 4.145553 4.006798 2.432624 3.641061 2.105120 14 H 5.216465 4.458877 3.691218 4.210284 2.105120 15 C 2.148263 2.148263 2.732978 3.444314 2.948875 16 H 3.067328 2.790944 2.845902 3.744306 2.613022 11 12 13 14 15 11 H 0.000000 12 C 2.105120 0.000000 13 H 3.052261 1.070000 0.000000 14 H 2.425200 1.070000 1.853294 0.000000 15 C 3.717379 3.109335 2.878333 3.944430 0.000000 16 H 3.429302 2.346829 2.077319 3.065519 1.070000 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.510009 -0.597307 0.023553 2 1 0 -2.904760 -1.587870 0.112191 3 1 0 -3.171476 0.243725 0.018250 4 6 0 -0.604119 1.017752 -0.209565 5 6 0 0.801395 1.068275 0.417792 6 1 0 -1.247009 1.704808 0.299893 7 1 0 -0.543037 1.286156 -1.243552 8 1 0 0.740313 0.799872 1.451779 9 1 0 1.196146 2.058838 0.329154 10 6 0 1.726676 0.079429 -0.315446 11 1 0 2.289863 0.403569 -1.165537 12 6 0 1.827623 -1.201293 0.115979 13 1 0 1.264438 -1.525432 0.966071 14 1 0 2.470513 -1.888348 -0.393479 15 6 0 -1.172265 -0.407918 -0.081993 16 1 0 -0.510798 -1.248949 -0.076688 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3169758 2.2334483 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 219.9050710430 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.676752128 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 5.218814 0.395432 0.400058 -0.084854 0.002572 0.000227 2 H 0.395432 0.467298 -0.019343 0.002626 -0.000077 0.000056 3 H 0.400058 -0.019343 0.469008 -0.001427 0.000010 0.001543 4 C -0.084854 0.002626 -0.001427 5.454203 0.238590 0.391913 5 C 0.002572 -0.000077 0.000010 0.238590 5.452833 -0.039045 6 H 0.000227 0.000056 0.001543 0.391913 -0.039045 0.484523 7 H -0.001183 -0.000061 0.000259 0.383575 -0.045897 -0.021920 8 H 0.000224 -0.000003 0.000006 -0.044586 0.392583 -0.001289 9 H -0.000046 0.000001 -0.000001 -0.042348 0.389766 -0.001685 10 C 0.000353 0.000003 -0.000008 -0.098249 0.282186 0.004044 11 H -0.000001 0.000000 0.000000 0.001051 -0.029946 -0.000031 12 C 0.000239 0.000009 -0.000004 0.001246 -0.090268 -0.000082 13 H 0.000071 0.000000 -0.000001 0.000337 -0.001637 -0.000012 14 H -0.000001 0.000000 0.000000 -0.000066 0.002470 0.000001 15 C 0.533945 -0.051971 -0.054636 0.278474 -0.086644 -0.045841 16 H -0.037175 -0.000871 0.001835 -0.031979 -0.002845 0.001719 7 8 9 10 11 12 1 C -0.001183 0.000224 -0.000046 0.000353 -0.000001 0.000239 2 H -0.000061 -0.000003 0.000001 0.000003 0.000000 0.000009 3 H 0.000259 0.000006 -0.000001 -0.000008 0.000000 -0.000004 4 C 0.383575 -0.044586 -0.042348 -0.098249 0.001051 0.001246 5 C -0.045897 0.392583 0.389766 0.282186 -0.029946 -0.090268 6 H -0.021920 -0.001289 -0.001685 0.004044 -0.000031 -0.000082 7 H 0.498790 0.003191 -0.001221 -0.001067 0.000496 0.000365 8 H 0.003191 0.481330 -0.021227 -0.045882 0.001593 -0.000395 9 H -0.001221 -0.021227 0.491407 -0.041960 -0.001477 0.002704 10 C -0.001067 -0.045882 -0.041960 5.314398 0.400334 0.520198 11 H 0.000496 0.001593 -0.001477 0.400334 0.440352 -0.039669 12 C 0.000365 -0.000395 0.002704 0.520198 -0.039669 5.248869 13 H 0.000022 0.001537 0.000026 -0.054743 0.001916 0.402259 14 H 0.000001 0.000054 -0.000055 -0.049547 -0.001310 0.394429 15 C -0.047190 -0.000737 0.003946 -0.010218 0.000035 -0.008251 16 H 0.001069 0.000623 0.000022 0.001800 0.000092 -0.000667 13 14 15 16 1 C 0.000071 -0.000001 0.533945 -0.037175 2 H 0.000000 0.000000 -0.051971 -0.000871 3 H -0.000001 0.000000 -0.054636 0.001835 4 C 0.000337 -0.000066 0.278474 -0.031979 5 C -0.001637 0.002470 -0.086644 -0.002845 6 H -0.000012 0.000001 -0.045841 0.001719 7 H 0.000022 0.000001 -0.047190 0.001069 8 H 0.001537 0.000054 -0.000737 0.000623 9 H 0.000026 -0.000055 0.003946 0.000022 10 C -0.054743 -0.049547 -0.010218 0.001800 11 H 0.001916 -0.001310 0.000035 0.000092 12 C 0.402259 0.394429 -0.008251 -0.000667 13 H 0.461584 -0.018301 -0.000752 -0.001373 14 H -0.018301 0.458660 0.000148 0.000296 15 C -0.000752 0.000148 5.327861 0.391795 16 H -0.001373 0.000296 0.391795 0.421471 Mulliken charges: 1 1 C -0.428676 2 H 0.206900 3 H 0.202700 4 C -0.448507 5 C -0.464651 6 H 0.225879 7 H 0.230769 8 H 0.232980 9 H 0.222150 10 C -0.221642 11 H 0.226565 12 C -0.430982 13 H 0.209068 14 H 0.213220 15 C -0.229963 16 H 0.254186 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.019075 4 C 0.008142 5 C -0.009521 10 C 0.004923 12 C -0.008693 15 C 0.024224 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= -20.3991 YYYX= 0.1446 YYYZ= -0.5039 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= 2.199050710430D+02 E-N=-9.779556015906D+02 KE= 2.311595870578D+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 0.052156739 0.010548892 0.007393338 2 1 -0.005560597 -0.000880229 -0.000762168 3 1 -0.005433910 -0.001902317 -0.001844010 4 6 0.011701706 -0.015278842 -0.024098795 5 6 0.011052211 0.019639043 -0.016089511 6 1 -0.008110183 -0.001111700 0.005504049 7 1 -0.000970297 0.010930234 0.000221797 8 1 0.001220028 -0.008597282 0.001802561 9 1 0.002656434 0.001737104 0.010496172 10 6 0.005745307 -0.045731158 -0.025244290 11 1 -0.001718437 0.003367799 0.002389361 12 6 -0.003239069 0.036497644 0.039400047 13 1 0.005451570 -0.003391905 -0.002780585 14 1 0.000378776 -0.003465155 -0.004608430 15 6 -0.062292483 -0.007065797 0.005150935 16 1 -0.003037793 0.004703668 0.003069530 ------------------------------------------------------------------- Cartesian Forces: Max 0.062292483 RMS 0.017586737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041772598 RMS 0.011908185 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=-3.59500099D-02 EMin= 2.36824022D-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)= 0.29347131 RMS(Int)= 0.01409447 Iteration 2 RMS(Cart)= 0.02373158 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 0.00219 0.00000 0.00505 0.00505 2.02706 R2 2.02201 0.00246 0.00000 0.00568 0.00568 2.02768 R3 2.56096 -0.04177 0.00000 -0.06837 -0.06837 2.49259 R4 2.91018 0.02145 0.00000 0.06288 0.06288 2.97306 R5 2.02201 0.00942 0.00000 0.02172 0.02172 2.04373 R6 2.02201 0.01092 0.00000 0.02519 0.02519 2.04720 R7 2.91018 -0.00876 0.00000 -0.02569 -0.02569 2.88449 R8 2.02201 0.00877 0.00000 0.02022 0.02022 2.04223 R9 2.02201 0.01057 0.00000 0.02438 0.02438 2.04639 R10 2.91018 -0.00610 0.00000 -0.01789 -0.01789 2.89229 R11 2.02201 0.00260 0.00000 0.00599 0.00599 2.02799 R12 2.56096 -0.04135 0.00000 -0.06768 -0.06768 2.49328 R13 2.02201 0.00116 0.00000 0.00267 0.00267 2.02467 R14 2.02201 0.00225 0.00000 0.00520 0.00520 2.02720 R15 2.02201 -0.00503 0.00000 -0.01161 -0.01161 2.01040 A1 2.09440 -0.00725 0.00000 -0.03481 -0.03481 2.05958 A2 2.09440 0.00334 0.00000 0.01603 0.01603 2.11042 A3 2.09440 0.00391 0.00000 0.01879 0.01879 2.11318 A4 1.91063 -0.00983 0.00000 -0.03710 -0.03557 1.87506 A5 1.91063 -0.00979 0.00000 -0.02105 -0.02386 1.88678 A6 1.91063 0.03918 0.00000 0.15492 0.15423 2.06486 A7 1.91063 0.00415 0.00000 -0.02011 -0.02219 1.88844 A8 1.91063 -0.01453 0.00000 -0.06327 -0.06269 1.84795 A9 1.91063 -0.00918 0.00000 -0.01340 -0.01628 1.89435 A10 1.91063 -0.00361 0.00000 0.01693 0.01315 1.92379 A11 1.91063 -0.01235 0.00000 -0.06484 -0.06262 1.84801 A12 1.91063 0.03171 0.00000 0.12629 0.12478 2.03542 A13 1.91063 0.00290 0.00000 -0.02096 -0.02179 1.88885 A14 1.91063 -0.00793 0.00000 -0.00290 -0.00796 1.90267 A15 1.91063 -0.01072 0.00000 -0.05451 -0.05208 1.85855 A16 2.09440 -0.01499 0.00000 -0.05901 -0.05937 2.03502 A17 2.09440 0.02311 0.00000 0.08500 0.08462 2.17902 A18 2.09440 -0.00812 0.00000 -0.02598 -0.02637 2.06802 A19 2.09440 0.00412 0.00000 0.01980 0.01958 2.11398 A20 2.09440 0.00325 0.00000 0.01561 0.01538 2.10978 A21 2.09440 -0.00737 0.00000 -0.03541 -0.03564 2.05876 A22 2.09440 0.01124 0.00000 0.04133 0.04127 2.13567 A23 2.09440 -0.00384 0.00000 -0.01212 -0.01218 2.08222 A24 2.09440 -0.00740 0.00000 -0.02921 -0.02926 2.06514 D1 -3.14159 -0.00076 0.00000 -0.01377 -0.01382 3.12777 D2 0.00000 0.00024 0.00000 0.00592 0.00597 0.00597 D3 0.00000 -0.00070 0.00000 -0.01280 -0.01285 -0.01286 D4 3.14159 0.00031 0.00000 0.00689 0.00694 -3.13465 D5 1.04720 -0.00064 0.00000 0.01028 0.00911 1.05631 D6 -1.04720 0.00558 0.00000 0.06530 0.06446 -0.98273 D7 3.14159 0.00685 0.00000 0.09443 0.09574 -3.04585 D8 3.14159 -0.00757 0.00000 -0.04995 -0.05098 3.09061 D9 1.04720 -0.00135 0.00000 0.00506 0.00437 1.05156 D10 -1.04720 -0.00008 0.00000 0.03420 0.03564 -1.01155 D11 -1.04720 -0.00082 0.00000 0.01562 0.01501 -1.03218 D12 3.14159 0.00540 0.00000 0.07064 0.07037 -3.07123 D13 1.04720 0.00667 0.00000 0.09977 0.10164 1.14884 D14 2.61799 -0.00197 0.00000 -0.04042 -0.04176 2.57623 D15 -0.52360 -0.00297 0.00000 -0.06010 -0.06137 -0.58497 D16 0.52360 -0.00503 0.00000 -0.05111 -0.04987 0.47372 D17 -2.61799 -0.00603 0.00000 -0.07079 -0.06949 -2.68748 D18 -1.57080 0.00441 0.00000 0.02047 0.02047 -1.55032 D19 1.57080 0.00340 0.00000 0.00079 0.00086 1.57166 D20 1.57080 -0.00718 0.00000 -0.12534 -0.12637 1.44443 D21 -1.57080 -0.00984 0.00000 -0.17756 -0.17822 -1.74902 D22 -2.61799 0.00296 0.00000 -0.02904 -0.02910 -2.64709 D23 0.52360 0.00029 0.00000 -0.08127 -0.08095 0.44265 D24 -0.52360 -0.00491 0.00000 -0.08987 -0.08935 -0.61294 D25 2.61799 -0.00758 0.00000 -0.14210 -0.14120 2.47679 D26 0.00000 -0.00209 0.00000 -0.02528 -0.02501 -0.02502 D27 -3.14159 0.00059 0.00000 0.01490 0.01517 -3.12643 D28 3.14159 -0.00476 0.00000 -0.07751 -0.07777 3.06382 D29 0.00000 -0.00208 0.00000 -0.03732 -0.03759 -0.03759 Item Value Threshold Converged? Maximum Force 0.041773 0.000450 NO RMS Force 0.011908 0.000300 NO Maximum Displacement 1.104149 0.001800 NO RMS Displacement 0.287944 0.001200 NO Predicted change in Energy=-2.205112D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.332599 4.354449 -2.684511 2 1 0 -2.704217 3.945667 -3.603981 3 1 0 -3.030631 4.513293 -1.885226 4 6 0 -0.494757 5.252632 -1.255919 5 6 0 0.978232 4.885971 -0.842329 6 1 0 -1.147679 4.914496 -0.462834 7 1 0 -0.568334 6.331687 -1.317835 8 1 0 1.076876 3.816709 -0.720416 9 1 0 1.140532 5.353053 0.121085 10 6 0 2.093920 5.388050 -1.761943 11 1 0 2.418985 6.400146 -1.614688 12 6 0 2.710261 4.654794 -2.669270 13 1 0 2.468380 3.619544 -2.802204 14 1 0 3.495255 5.069231 -3.271616 15 6 0 -1.055721 4.653315 -2.542795 16 1 0 -0.389438 4.490203 -3.355968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072674 0.000000 3 H 1.073003 1.839257 0.000000 4 C 2.495049 3.478975 2.715384 0.000000 5 C 3.825930 4.698012 4.159027 1.573274 0.000000 6 H 2.579444 3.637066 2.393674 1.081493 2.159705 7 H 2.981594 3.934661 3.113101 1.083332 2.169808 8 H 3.971316 4.756915 4.325925 2.195146 1.080701 9 H 4.575064 5.535246 4.704156 2.140186 1.082901 10 C 4.638268 5.338136 5.200137 2.641145 1.530534 11 H 5.282702 6.019049 5.773363 3.152046 2.228236 12 C 5.051819 5.540137 5.795912 3.553465 2.528059 13 H 4.858326 5.244517 5.646128 3.719967 2.768661 14 H 5.900803 6.309224 6.694649 4.474020 3.502916 15 C 1.319023 2.084328 2.086210 1.526404 2.661330 16 H 2.060378 2.390864 3.023163 2.236648 2.888863 6 7 8 9 10 6 H 0.000000 7 H 1.753596 0.000000 8 H 2.494018 3.064105 0.000000 9 H 2.401916 2.438942 1.752863 0.000000 10 C 3.524188 2.859244 2.142025 2.110917 0.000000 11 H 4.031751 3.002812 3.045510 2.396613 1.073168 12 C 4.451910 3.922694 2.677381 3.276843 1.319387 13 H 4.497269 4.333670 2.511772 3.648815 2.085660 14 H 5.428630 4.682286 3.731754 4.139528 2.084345 15 C 2.098311 2.134246 2.927276 3.522700 3.327131 16 H 3.020790 2.752644 3.090276 3.895538 3.084495 11 12 13 14 15 11 H 0.000000 12 C 2.059912 0.000000 13 H 3.023968 1.071411 0.000000 14 H 2.382247 1.072750 1.837502 0.000000 15 C 3.998297 3.768106 3.681747 4.627693 0.000000 16 H 3.816697 3.179116 3.038392 3.928515 1.063856 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.731284 -0.559726 0.041937 2 1 0 -3.219121 -1.514119 0.084115 3 1 0 -3.339374 0.320843 0.120424 4 6 0 -0.697090 0.867109 -0.184930 5 6 0 0.760260 0.962992 0.399988 6 1 0 -1.311873 1.570443 0.360039 7 1 0 -0.664773 1.178636 -1.222000 8 1 0 0.758858 0.708001 1.450174 9 1 0 1.050311 2.001915 0.304151 10 6 0 1.839813 0.143276 -0.310761 11 1 0 2.278056 0.582508 -1.186380 12 6 0 2.299001 -1.021213 0.106245 13 1 0 1.942045 -1.464301 1.014086 14 1 0 3.068608 -1.535689 -0.435800 15 6 0 -1.423135 -0.473072 -0.103183 16 1 0 -0.848124 -1.364433 -0.184584 --------------------------------------------------------------------- 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 214.3920778481 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: "gauche_3.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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.685713839 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 0.007474956 0.000222067 -0.000326879 2 1 -0.002771841 0.000525485 0.000620217 3 1 -0.003031558 -0.001597839 -0.000673098 4 6 0.004891481 -0.002611393 -0.005363199 5 6 0.001373896 0.004421883 -0.007863191 6 1 0.000559395 0.003783642 0.005215277 7 1 0.000511491 0.002211757 0.000632592 8 1 -0.002412249 -0.002292812 -0.000143607 9 1 -0.000927481 -0.002944938 0.003851073 10 6 -0.007883067 -0.005194965 -0.001457498 11 1 -0.004248541 0.003914996 -0.000653301 12 6 -0.002331052 0.003280582 0.006928505 13 1 -0.000137997 -0.001922328 -0.003724660 14 1 0.000574677 -0.002311629 -0.001252596 15 6 0.000419208 -0.000142218 0.009174467 16 1 0.007938683 0.000657711 -0.004964103 ------------------------------------------------------------------- Cartesian Forces: Max 0.009174467 RMS 0.003787995 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 0.020590600 RMS 0.005095260 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=-4.21388356D-03 EMin= 2.36496649D-03 Quartic linear search produced a step of -0.30547. Iteration 1 RMS(Cart)= 0.16589730 RMS(Int)= 0.00508570 Iteration 2 RMS(Cart)= 0.00880258 RMS(Int)= 0.00032906 Iteration 3 RMS(Cart)= 0.00002684 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 2.02706 0.00023 -0.00154 0.00297 0.00143 2.02849 R2 2.02768 0.00123 -0.00173 0.00516 0.00342 2.03110 R3 2.49259 -0.00138 0.02088 -0.03699 -0.01611 2.47649 R4 2.97306 -0.01540 -0.01921 -0.00626 -0.02547 2.94759 R5 2.04373 0.00230 -0.00663 0.01523 0.00859 2.05232 R6 2.04720 0.00213 -0.00770 0.01666 0.00896 2.05616 R7 2.88449 -0.00678 0.00785 -0.02908 -0.02124 2.86325 R8 2.04223 0.00203 -0.00618 0.01397 0.00779 2.05002 R9 2.04639 0.00202 -0.00745 0.01604 0.00859 2.05498 R10 2.89229 -0.01086 0.00546 -0.03510 -0.02964 2.86265 R11 2.02799 0.00232 -0.00183 0.00732 0.00550 2.03349 R12 2.49328 -0.00170 0.02067 -0.03704 -0.01636 2.47692 R13 2.02467 0.00235 -0.00081 0.00572 0.00490 2.02957 R14 2.02720 0.00023 -0.00159 0.00305 0.00146 2.02866 R15 2.01040 0.00867 0.00355 0.01027 0.01382 2.02421 A1 2.05958 -0.00403 0.01063 -0.03311 -0.02247 2.03711 A2 2.11042 0.00159 -0.00490 0.01412 0.00923 2.11965 A3 2.11318 0.00244 -0.00574 0.01898 0.01324 2.12643 A4 1.87506 0.00284 0.01087 -0.00633 0.00461 1.87967 A5 1.88678 0.00559 0.00729 -0.01281 -0.00515 1.88162 A6 2.06486 -0.02059 -0.04711 0.00533 -0.04174 2.02312 A7 1.88844 -0.00351 0.00678 -0.00670 0.00055 1.88899 A8 1.84795 0.01043 0.01915 0.02570 0.04483 1.89278 A9 1.89435 0.00599 0.00497 -0.00553 -0.00043 1.89392 A10 1.92379 0.00299 -0.00402 -0.01137 -0.01480 1.90899 A11 1.84801 0.00414 0.01913 -0.00429 0.01466 1.86267 A12 2.03542 -0.01735 -0.03812 0.00090 -0.03709 1.99833 A13 1.88885 -0.00287 0.00665 -0.00396 0.00290 1.89175 A14 1.90267 0.00646 0.00243 -0.00242 0.00060 1.90327 A15 1.85855 0.00731 0.01591 0.02201 0.03742 1.89597 A16 2.03502 -0.00189 0.01814 -0.03613 -0.01906 2.01597 A17 2.17902 -0.00192 -0.02585 0.03547 0.00854 2.18756 A18 2.06802 0.00387 0.00806 0.00400 0.01095 2.07898 A19 2.11398 0.00192 -0.00598 0.01757 0.01132 2.12529 A20 2.10978 0.00178 -0.00470 0.01507 0.01010 2.11988 A21 2.05876 -0.00364 0.01089 -0.03139 -0.02078 2.03798 A22 2.13567 0.00446 -0.01261 0.03373 0.02114 2.15681 A23 2.08222 0.00132 0.00372 0.00220 0.00593 2.08815 A24 2.06514 -0.00578 0.00894 -0.03594 -0.02699 2.03815 D1 3.12777 -0.00076 0.00422 -0.01579 -0.01152 3.11625 D2 0.00597 -0.00058 -0.00182 -0.01519 -0.01706 -0.01109 D3 -0.01286 -0.00071 0.00393 -0.01448 -0.01050 -0.02336 D4 -3.13465 -0.00052 -0.00212 -0.01388 -0.01605 3.13249 D5 1.05631 0.00148 -0.00278 -0.05623 -0.05885 0.99746 D6 -0.98273 0.00105 -0.01969 -0.04342 -0.06281 -1.04555 D7 -3.04585 -0.00092 -0.02925 -0.06872 -0.09810 3.13923 D8 3.09061 0.00173 0.01557 -0.07398 -0.05847 3.03214 D9 1.05156 0.00130 -0.00133 -0.06117 -0.06243 0.98913 D10 -1.01155 -0.00066 -0.01089 -0.08646 -0.09772 -1.10928 D11 -1.03218 -0.00078 -0.00459 -0.08860 -0.09312 -1.12530 D12 -3.07123 -0.00121 -0.02149 -0.07579 -0.09708 3.11488 D13 1.14884 -0.00317 -0.03105 -0.10109 -0.13237 1.01647 D14 2.57623 -0.00024 0.01276 -0.02009 -0.00718 2.56905 D15 -0.58497 -0.00034 0.01875 -0.02028 -0.00144 -0.58641 D16 0.47372 0.00110 0.01523 -0.03563 -0.02043 0.45329 D17 -2.68748 0.00100 0.02123 -0.03581 -0.01470 -2.70218 D18 -1.55032 -0.00304 -0.00625 -0.03835 -0.04462 -1.59494 D19 1.57166 -0.00314 -0.00026 -0.03854 -0.03888 1.53278 D20 1.44443 -0.00021 0.03860 0.05087 0.08991 1.53434 D21 -1.74902 0.00132 0.05444 0.12778 0.18196 -1.56706 D22 -2.64709 -0.00412 0.00889 0.03396 0.04311 -2.60398 D23 0.44265 -0.00259 0.02473 0.11088 0.13516 0.57781 D24 -0.61294 -0.00034 0.02729 0.03984 0.06748 -0.54546 D25 2.47679 0.00119 0.04313 0.11675 0.15954 2.63633 D26 -0.02502 0.00121 0.00764 -0.00086 0.00629 -0.01872 D27 -3.12643 -0.00060 -0.00463 -0.03756 -0.04268 3.11408 D28 3.06382 0.00260 0.02376 0.07633 0.10058 -3.11879 D29 -0.03759 0.00079 0.01148 0.03963 0.05160 0.01401 Item Value Threshold Converged? Maximum Force 0.020591 0.000450 NO RMS Force 0.005095 0.000300 NO Maximum Displacement 0.621422 0.001800 NO RMS Displacement 0.167805 0.001200 NO Predicted change in Energy=-1.144056D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.169768 4.323969 -2.751364 2 1 0 -2.460742 3.934559 -3.708414 3 1 0 -2.940896 4.402160 -2.006735 4 6 0 -0.477661 5.271637 -1.186722 5 6 0 0.981148 4.925976 -0.756191 6 1 0 -1.144769 4.918657 -0.405789 7 1 0 -0.560644 6.355171 -1.241258 8 1 0 1.062666 3.857672 -0.586119 9 1 0 1.158797 5.437983 0.186586 10 6 0 2.045770 5.351672 -1.746206 11 1 0 2.418116 6.353838 -1.623895 12 6 0 2.496710 4.620093 -2.735880 13 1 0 2.139538 3.622290 -2.909958 14 1 0 3.236970 4.994405 -3.417317 15 6 0 -0.934333 4.687041 -2.507869 16 1 0 -0.191838 4.586118 -3.273320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073430 0.000000 3 H 1.074814 1.828910 0.000000 4 C 2.491868 3.475532 2.737871 0.000000 5 C 3.777750 4.641674 4.149779 1.559795 0.000000 6 H 2.627927 3.688844 2.460868 1.086041 2.154613 7 H 2.999247 3.944185 3.172665 1.088075 2.157548 8 H 3.918463 4.708402 4.282888 2.175460 1.084824 9 H 4.577327 5.525611 4.763514 2.142811 1.087446 10 C 4.453906 5.115381 5.082941 2.585949 1.514849 11 H 5.142007 5.831071 5.716172 3.122147 2.203765 12 C 4.675890 5.098246 5.490602 3.416326 2.511904 13 H 4.368938 4.679489 5.218698 3.541131 2.771313 14 H 5.488697 5.802752 6.364473 4.341761 3.489271 15 C 1.310500 2.082658 2.087723 1.515167 2.606632 16 H 2.062369 2.400367 3.032391 2.214841 2.797738 6 7 8 9 10 6 H 0.000000 7 H 1.761472 0.000000 8 H 2.455805 3.049893 0.000000 9 H 2.434548 2.415875 1.761732 0.000000 10 C 3.487658 2.838200 2.131744 2.128345 0.000000 11 H 4.029600 3.003236 3.024082 2.387994 1.076076 12 C 4.333455 3.819923 2.694298 3.316588 1.310728 13 H 4.328752 4.188578 2.572019 3.721179 2.086593 14 H 5.317394 4.583535 3.746391 4.183740 2.083077 15 C 2.125245 2.127582 2.892919 3.493593 3.146884 16 H 3.039966 2.719346 3.053762 3.810621 2.815145 11 12 13 14 15 11 H 0.000000 12 C 2.061203 0.000000 13 H 3.031983 1.074005 0.000000 14 H 2.394774 1.073523 1.828789 0.000000 15 C 3.846887 3.439263 3.277812 4.280343 0.000000 16 H 3.557710 2.741950 2.548786 3.456032 1.071167 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.598268 -0.598165 0.051830 2 1 0 -3.029880 -1.580679 0.076870 3 1 0 -3.273499 0.229460 0.171518 4 6 0 -0.655564 0.942976 -0.193512 5 6 0 0.791729 1.036224 0.380602 6 1 0 -1.273007 1.651320 0.351004 7 1 0 -0.620661 1.252827 -1.235952 8 1 0 0.769180 0.839708 1.447240 9 1 0 1.123749 2.060348 0.227397 10 6 0 1.788312 0.101419 -0.273409 11 1 0 2.282391 0.488711 -1.147383 12 6 0 2.047632 -1.123009 0.115870 13 1 0 1.563627 -1.559446 0.969538 14 1 0 2.750169 -1.741227 -0.410153 15 6 0 -1.311044 -0.421018 -0.118716 16 1 0 -0.668853 -1.271585 -0.226070 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8028235 2.0011571 1.6448813 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 217.7265108103 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: "gauche_3.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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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 -0.006561720 -0.002960046 -0.001554551 2 1 -0.001057749 -0.000088145 0.000314599 3 1 -0.000895391 -0.000468081 -0.000635068 4 6 0.002034574 0.003014936 -0.001364591 5 6 0.000473868 -0.004231790 -0.001341587 6 1 0.000150329 0.003570916 0.000222293 7 1 -0.000393859 -0.000672762 0.000824355 8 1 -0.001711398 0.000352588 0.000879415 9 1 0.000456232 -0.003864040 -0.000396209 10 6 -0.008136707 0.010044644 0.004115705 11 1 0.000217110 0.000425596 0.000107214 12 6 0.003021230 -0.004613272 -0.004859985 13 1 0.001685081 -0.001324342 0.000195933 14 1 0.000060738 -0.000983310 -0.000346375 15 6 0.008928907 -0.000495915 0.005014683 16 1 0.001728752 0.002293023 -0.001175832 ------------------------------------------------------------------- Cartesian Forces: Max 0.010044644 RMS 0.003175166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009349693 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=-4.80932663D-03 EMin= 2.32084506D-03 Quartic linear search produced a step of -0.15266. Iteration 1 RMS(Cart)= 0.10059489 RMS(Int)= 0.01152107 Iteration 2 RMS(Cart)= 0.02190832 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 2.02849 0.00004 -0.00022 -0.00015 -0.00037 2.02812 R2 2.03110 0.00017 -0.00052 0.00077 0.00025 2.03135 R3 2.47649 0.00935 0.00246 0.01973 0.02219 2.49868 R4 2.94759 -0.00320 0.00389 -0.02771 -0.02382 2.92377 R5 2.05232 -0.00109 -0.00131 -0.00271 -0.00402 2.04830 R6 2.05616 -0.00068 -0.00137 -0.00213 -0.00349 2.05267 R7 2.86325 -0.00169 0.00324 -0.00896 -0.00571 2.85754 R8 2.05002 -0.00034 -0.00119 -0.00101 -0.00220 2.04782 R9 2.05498 -0.00209 -0.00131 -0.00543 -0.00674 2.04824 R10 2.86265 -0.00070 0.00452 -0.01002 -0.00550 2.85715 R11 2.03349 0.00048 -0.00084 0.00219 0.00135 2.03484 R12 2.47692 0.00929 0.00250 0.01944 0.02193 2.49885 R13 2.02957 0.00064 -0.00075 0.00283 0.00208 2.03166 R14 2.02866 -0.00008 -0.00022 -0.00044 -0.00066 2.02800 R15 2.02421 0.00182 -0.00211 0.01084 0.00873 2.03294 A1 2.03711 -0.00155 0.00343 -0.01159 -0.00816 2.02895 A2 2.11965 0.00070 -0.00141 0.00486 0.00345 2.12310 A3 2.12643 0.00085 -0.00202 0.00673 0.00471 2.13114 A4 1.87967 0.00159 -0.00070 0.00866 0.00815 1.88782 A5 1.88162 0.00252 0.00079 0.01539 0.01636 1.89798 A6 2.02312 -0.00700 0.00637 -0.06102 -0.05444 1.96868 A7 1.88899 -0.00210 -0.00008 -0.01382 -0.01418 1.87481 A8 1.89278 0.00279 -0.00684 0.03543 0.02847 1.92125 A9 1.89392 0.00232 0.00007 0.01668 0.01684 1.91076 A10 1.90899 0.00112 0.00226 0.00235 0.00493 1.91392 A11 1.86267 0.00163 -0.00224 0.01240 0.01019 1.87285 A12 1.99833 -0.00555 0.00566 -0.04932 -0.04348 1.95485 A13 1.89175 -0.00179 -0.00044 -0.01222 -0.01288 1.87887 A14 1.90327 0.00323 -0.00009 0.02757 0.02754 1.93081 A15 1.89597 0.00140 -0.00571 0.01995 0.01412 1.91009 A16 2.01597 0.00066 0.00291 0.00410 0.00678 2.02274 A17 2.18756 -0.00141 -0.00130 -0.01403 -0.01557 2.17199 A18 2.07898 0.00079 -0.00167 0.01129 0.00939 2.08836 A19 2.12529 0.00064 -0.00173 0.00478 0.00290 2.12819 A20 2.11988 0.00072 -0.00154 0.00535 0.00366 2.12354 A21 2.03798 -0.00135 0.00317 -0.00990 -0.00688 2.03110 A22 2.15681 0.00178 -0.00323 0.00862 0.00532 2.16213 A23 2.08815 0.00047 -0.00091 0.00747 0.00649 2.09464 A24 2.03815 -0.00225 0.00412 -0.01634 -0.01229 2.02585 D1 3.11625 -0.00026 0.00176 -0.01686 -0.01517 3.10108 D2 -0.01109 0.00018 0.00260 0.00532 0.00799 -0.00310 D3 -0.02336 -0.00026 0.00160 -0.01666 -0.01513 -0.03849 D4 3.13249 0.00018 0.00245 0.00552 0.00803 3.14052 D5 0.99746 -0.00003 0.00898 0.04668 0.05569 1.05314 D6 -1.04555 0.00061 0.00959 0.05308 0.06271 -0.98283 D7 3.13923 0.00110 0.01498 0.04950 0.06451 -3.07944 D8 3.03214 -0.00036 0.00893 0.04295 0.05191 3.08405 D9 0.98913 0.00028 0.00953 0.04935 0.05894 1.04807 D10 -1.10928 0.00078 0.01492 0.04577 0.06074 -1.04854 D11 -1.12530 -0.00015 0.01422 0.03510 0.04923 -1.07607 D12 3.11488 0.00049 0.01482 0.04151 0.05625 -3.11205 D13 1.01647 0.00098 0.02021 0.03793 0.05805 1.07452 D14 2.56905 -0.00103 0.00110 -0.12607 -0.12509 2.44396 D15 -0.58641 -0.00144 0.00022 -0.14749 -0.14729 -0.73371 D16 0.45329 -0.00045 0.00312 -0.12289 -0.11960 0.33369 D17 -2.70218 -0.00086 0.00224 -0.14431 -0.14180 -2.84397 D18 -1.59494 -0.00076 0.00681 -0.13508 -0.12847 -1.72341 D19 1.53278 -0.00117 0.00594 -0.15650 -0.15066 1.38211 D20 1.53434 -0.00106 -0.01373 -0.18419 -0.19786 1.33647 D21 -1.56706 -0.00234 -0.02778 -0.22470 -0.25229 -1.81935 D22 -2.60398 -0.00105 -0.00658 -0.19482 -0.20169 -2.80567 D23 0.57781 -0.00233 -0.02063 -0.23533 -0.25612 0.32169 D24 -0.54546 -0.00058 -0.01030 -0.18254 -0.19281 -0.73827 D25 2.63633 -0.00186 -0.02435 -0.22306 -0.24724 2.38909 D26 -0.01872 -0.00090 -0.00096 -0.00384 -0.00471 -0.02343 D27 3.11408 0.00083 0.00652 0.02716 0.03378 -3.13533 D28 -3.11879 -0.00222 -0.01535 -0.04552 -0.06097 3.10343 D29 0.01401 -0.00049 -0.00788 -0.01451 -0.02249 -0.00848 Item Value Threshold Converged? Maximum Force 0.009350 0.000450 NO RMS Force 0.002347 0.000300 NO Maximum Displacement 0.362584 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 -2.160867 4.308721 -2.726478 2 1 0 -2.456882 3.946999 -3.692587 3 1 0 -2.913656 4.286782 -1.959450 4 6 0 -0.481787 5.324432 -1.173047 5 6 0 0.951958 4.883437 -0.793971 6 1 0 -1.152601 5.008649 -0.382379 7 1 0 -0.514213 6.409440 -1.212976 8 1 0 0.986992 3.805061 -0.692972 9 1 0 1.175137 5.311836 0.176319 10 6 0 1.975340 5.357625 -1.800846 11 1 0 2.245171 6.398429 -1.742562 12 6 0 2.547558 4.583157 -2.707121 13 1 0 2.331409 3.532212 -2.775289 14 1 0 3.274142 4.966204 -3.397811 15 6 0 -0.938098 4.757226 -2.498428 16 1 0 -0.210538 4.763033 -3.290853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073236 0.000000 3 H 1.074944 1.824242 0.000000 4 C 2.502824 3.485169 2.758466 0.000000 5 C 3.708714 4.571551 4.081337 1.547190 0.000000 6 H 2.645997 3.712914 2.471753 1.083913 2.148082 7 H 3.068415 3.998255 3.289411 1.086226 2.157292 8 H 3.781247 4.569256 4.129295 2.167087 1.083661 9 H 4.534467 5.479304 4.725513 2.136900 1.083881 10 C 4.366372 5.021269 5.007409 2.536278 1.511940 11 H 4.974751 5.649904 5.578494 2.985652 2.206225 12 C 4.716456 5.140065 5.520119 3.475601 2.509233 13 H 4.559155 4.892976 5.361499 3.700446 2.766643 14 H 5.515641 5.828405 6.389002 4.380057 3.489896 15 C 1.322243 2.095039 2.101106 1.512143 2.548218 16 H 2.080553 2.423502 3.050622 2.207679 2.756866 6 7 8 9 10 6 H 0.000000 7 H 1.749185 0.000000 8 H 2.474459 3.050706 0.000000 9 H 2.412971 2.447198 1.749696 0.000000 10 C 3.452224 2.765823 2.148179 2.133449 0.000000 11 H 3.914901 2.809766 3.067607 2.451074 1.076791 12 C 4.390518 3.865517 2.664131 3.275476 1.322335 13 H 4.477076 4.337836 2.493582 3.635385 2.099633 14 H 5.356369 4.605222 3.727662 4.159290 2.095327 15 C 2.141703 2.135854 2.805755 3.453640 3.055360 16 H 3.067088 2.668416 3.016748 3.773932 2.711406 11 12 13 14 15 11 H 0.000000 12 C 2.077745 0.000000 13 H 3.047813 1.075106 0.000000 14 H 2.418657 1.073174 1.825544 0.000000 15 C 3.660339 3.496234 3.502426 4.312253 0.000000 16 H 3.332002 2.824924 2.870927 3.492236 1.075785 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.566930 -0.649845 0.091463 2 1 0 -2.975682 -1.642057 0.074928 3 1 0 -3.252027 0.142635 0.332544 4 6 0 -0.674446 0.959396 -0.213452 5 6 0 0.736495 1.003665 0.419859 6 1 0 -1.304657 1.664815 0.315779 7 1 0 -0.605118 1.295012 -1.244201 8 1 0 0.675464 0.727036 1.465839 9 1 0 1.079792 2.030581 0.370975 10 6 0 1.713754 0.111052 -0.311009 11 1 0 2.086762 0.489683 -1.247483 12 6 0 2.131263 -1.062406 0.133120 13 1 0 1.809700 -1.459693 1.078960 14 1 0 2.831587 -1.657790 -0.420745 15 6 0 -1.291864 -0.420359 -0.172868 16 1 0 -0.635457 -1.239235 -0.409269 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8040265 2.0057481 1.6683088 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 218.0782647283 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: "gauche_3.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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.690790991 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 0.007287912 0.001079079 0.000792352 2 1 0.000109781 -0.000646561 -0.000077862 3 1 0.000196118 0.000292287 -0.000040961 4 6 -0.000445886 -0.001727157 -0.001474623 5 6 0.001783533 0.001142196 -0.000646134 6 1 -0.002241491 0.000795164 -0.000807577 7 1 0.000703943 0.000710103 -0.000844858 8 1 -0.000247508 -0.000181733 -0.001730288 9 1 0.002378355 -0.000491946 0.001385479 10 6 0.004907581 -0.006377639 -0.001515017 11 1 -0.001882719 0.000270122 -0.001402985 12 6 -0.000465234 0.004206773 0.005962240 13 1 -0.000698592 0.000657367 -0.000092497 14 1 -0.000310694 0.000155301 -0.000690465 15 6 -0.009822426 -0.000508890 -0.000138013 16 1 -0.001252675 0.000625535 0.001321208 ------------------------------------------------------------------- Cartesian Forces: Max 0.009822426 RMS 0.002552562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007384536 RMS 0.001791540 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=-2.29079113D-03 EMin= 2.19919459D-03 Quartic linear search produced a step of 0.18761. Iteration 1 RMS(Cart)= 0.09671523 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 2.02812 0.00026 -0.00007 0.00024 0.00017 2.02829 R2 2.03135 -0.00017 0.00005 -0.00081 -0.00076 2.03059 R3 2.49868 -0.00738 0.00416 -0.00884 -0.00468 2.49400 R4 2.92377 0.00555 -0.00447 0.01154 0.00707 2.93084 R5 2.04830 0.00057 -0.00075 0.00013 -0.00062 2.04767 R6 2.05267 0.00072 -0.00066 0.00011 -0.00055 2.05212 R7 2.85754 -0.00089 -0.00107 -0.00123 -0.00230 2.85524 R8 2.04782 0.00001 -0.00041 -0.00135 -0.00176 2.04606 R9 2.04824 0.00154 -0.00126 0.00254 0.00128 2.04952 R10 2.85715 -0.00080 -0.00103 -0.00249 -0.00352 2.85363 R11 2.03484 -0.00029 0.00025 -0.00107 -0.00082 2.03402 R12 2.49885 -0.00713 0.00411 -0.00846 -0.00435 2.49450 R13 2.03166 -0.00050 0.00039 -0.00135 -0.00096 2.03069 R14 2.02800 0.00029 -0.00012 0.00034 0.00021 2.02822 R15 2.03294 -0.00182 0.00164 -0.00305 -0.00141 2.03153 A1 2.02895 0.00015 -0.00153 0.00370 0.00215 2.03110 A2 2.12310 0.00014 0.00065 -0.00055 0.00008 2.12317 A3 2.13114 -0.00029 0.00088 -0.00312 -0.00226 2.12888 A4 1.88782 0.00074 0.00153 0.01272 0.01428 1.90210 A5 1.89798 -0.00116 0.00307 -0.00120 0.00187 1.89985 A6 1.96868 0.00335 -0.01021 0.00042 -0.00975 1.95894 A7 1.87481 0.00032 -0.00266 0.00120 -0.00156 1.87325 A8 1.92125 -0.00276 0.00534 -0.01207 -0.00670 1.91455 A9 1.91076 -0.00060 0.00316 -0.00080 0.00235 1.91311 A10 1.91392 -0.00110 0.00093 -0.00597 -0.00503 1.90889 A11 1.87285 0.00047 0.00191 0.01623 0.01816 1.89102 A12 1.95485 0.00350 -0.00816 0.00298 -0.00517 1.94968 A13 1.87887 0.00051 -0.00242 0.00370 0.00123 1.88011 A14 1.93081 -0.00104 0.00517 -0.00784 -0.00274 1.92807 A15 1.91009 -0.00241 0.00265 -0.00836 -0.00572 1.90438 A16 2.02274 -0.00100 0.00127 0.00006 0.00090 2.02364 A17 2.17199 0.00170 -0.00292 0.00029 -0.00307 2.16893 A18 2.08836 -0.00070 0.00176 0.00038 0.00171 2.09008 A19 2.12819 -0.00064 0.00054 -0.00495 -0.00472 2.12347 A20 2.12354 0.00045 0.00069 0.00167 0.00205 2.12559 A21 2.03110 0.00022 -0.00129 0.00453 0.00292 2.03402 A22 2.16213 0.00183 0.00100 0.00466 0.00538 2.16751 A23 2.09464 -0.00066 0.00122 -0.00063 0.00030 2.09495 A24 2.02585 -0.00115 -0.00231 -0.00256 -0.00514 2.02071 D1 3.10108 0.00087 -0.00285 0.04087 0.03805 3.13912 D2 -0.00310 0.00018 0.00150 -0.00819 -0.00672 -0.00981 D3 -0.03849 0.00054 -0.00284 0.03011 0.02729 -0.01120 D4 3.14052 -0.00015 0.00151 -0.01895 -0.01747 3.12305 D5 1.05314 0.00020 0.01045 0.08108 0.09149 1.14464 D6 -0.98283 -0.00008 0.01177 0.07082 0.08256 -0.90028 D7 -3.07944 0.00049 0.01210 0.06882 0.08092 -2.99852 D8 3.08405 0.00036 0.00974 0.08875 0.09849 -3.10064 D9 1.04807 0.00008 0.01106 0.07848 0.08956 1.13763 D10 -1.04854 0.00066 0.01140 0.07649 0.08792 -0.96062 D11 -1.07607 0.00100 0.00924 0.08716 0.09639 -0.97969 D12 -3.11205 0.00072 0.01055 0.07689 0.08745 -3.02460 D13 1.07452 0.00129 0.01089 0.07490 0.08582 1.16034 D14 2.44396 -0.00071 -0.02347 -0.14636 -0.16982 2.27414 D15 -0.73371 -0.00004 -0.02763 -0.09903 -0.12669 -0.86039 D16 0.33369 -0.00197 -0.02244 -0.15436 -0.17675 0.15694 D17 -2.84397 -0.00130 -0.02660 -0.10703 -0.13362 -2.97759 D18 -1.72341 -0.00037 -0.02410 -0.14818 -0.17229 -1.89570 D19 1.38211 0.00031 -0.02827 -0.10085 -0.12916 1.25295 D20 1.33647 -0.00092 -0.03712 -0.14875 -0.18586 1.15061 D21 -1.81935 -0.00032 -0.04733 -0.08869 -0.13601 -1.95537 D22 -2.80567 -0.00062 -0.03784 -0.15999 -0.19787 -3.00354 D23 0.32169 -0.00002 -0.04805 -0.09993 -0.14802 0.17367 D24 -0.73827 -0.00212 -0.03617 -0.16537 -0.20151 -0.93978 D25 2.38909 -0.00152 -0.04639 -0.10530 -0.15166 2.23742 D26 -0.02343 0.00030 -0.00088 0.00310 0.00221 -0.02122 D27 -3.13533 -0.00092 0.00634 -0.04948 -0.04314 3.10471 D28 3.10343 0.00092 -0.01144 0.06527 0.05383 -3.12593 D29 -0.00848 -0.00030 -0.00422 0.01270 0.00848 0.00000 Item Value Threshold Converged? Maximum Force 0.007385 0.000450 NO RMS Force 0.001792 0.000300 NO Maximum Displacement 0.244676 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 -2.173473 4.281255 -2.682242 2 1 0 -2.488433 3.902696 -3.635932 3 1 0 -2.876064 4.185288 -1.874903 4 6 0 -0.482732 5.378685 -1.198069 5 6 0 0.927298 4.844232 -0.835346 6 1 0 -1.173418 5.117483 -0.405051 7 1 0 -0.444540 6.462719 -1.249725 8 1 0 0.908633 3.761742 -0.822195 9 1 0 1.173556 5.182359 0.165300 10 6 0 1.978304 5.342636 -1.798320 11 1 0 2.164712 6.402643 -1.784733 12 6 0 2.627555 4.574239 -2.653028 13 1 0 2.455088 3.514740 -2.702785 14 1 0 3.344106 4.976441 -3.343487 15 6 0 -0.983328 4.825652 -2.512016 16 1 0 -0.298199 4.890432 -3.337918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073327 0.000000 3 H 1.074541 1.825196 0.000000 4 C 2.503143 3.484903 2.758684 0.000000 5 C 3.652773 4.516303 3.997555 1.550933 0.000000 6 H 2.623926 3.693719 2.434842 1.083583 2.161673 7 H 3.130511 4.052802 3.389668 1.085936 2.161747 8 H 3.637176 4.413280 3.951141 2.166029 1.082730 9 H 4.485876 5.431120 4.642843 2.154207 1.084558 10 C 4.375511 5.040038 4.991012 2.533436 1.510078 11 H 4.911788 5.597181 5.507650 2.898555 2.204806 12 C 4.810048 5.252657 5.571946 3.526744 2.503545 13 H 4.691646 5.045758 5.436561 3.790678 2.754817 14 H 5.600376 5.937757 6.439967 4.405599 3.485571 15 C 1.319769 2.092935 2.097243 1.510926 2.542058 16 H 2.077898 2.421066 3.046806 2.202588 2.786906 6 7 8 9 10 6 H 0.000000 7 H 1.747683 0.000000 8 H 2.519321 3.051087 0.000000 9 H 2.416153 2.501969 1.750281 0.000000 10 C 3.453294 2.725016 2.143884 2.128171 0.000000 11 H 3.833832 2.664214 3.078729 2.504817 1.076358 12 C 4.449260 3.869546 2.639468 3.229071 1.320034 13 H 4.584149 4.382899 2.447274 3.556570 2.094418 14 H 5.390948 4.576757 3.709978 4.131014 2.094530 15 C 2.135557 2.136273 2.750802 3.456502 3.089967 16 H 3.069083 2.618025 3.009858 3.811013 2.785196 11 12 13 14 15 11 H 0.000000 12 C 2.076349 0.000000 13 H 3.044195 1.074596 0.000000 14 H 2.419657 1.073287 1.826861 0.000000 15 C 3.595274 3.622370 3.684777 4.409168 0.000000 16 H 3.281021 3.021438 3.142692 3.643325 1.075040 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.569706 -0.656462 0.136040 2 1 0 -2.984910 -1.646102 0.120256 3 1 0 -3.217239 0.127361 0.483833 4 6 0 -0.686694 0.947762 -0.246658 5 6 0 0.694489 0.950892 0.458833 6 1 0 -1.337738 1.657467 0.249943 7 1 0 -0.558732 1.287442 -1.270132 8 1 0 0.583255 0.574125 1.467783 9 1 0 1.041356 1.976308 0.525705 10 6 0 1.711671 0.133401 -0.301024 11 1 0 1.989575 0.510160 -1.270235 12 6 0 2.227979 -1.001107 0.133496 13 1 0 1.961334 -1.412607 1.089700 14 1 0 2.924396 -1.567382 -0.454961 15 6 0 -1.327696 -0.420448 -0.242774 16 1 0 -0.701563 -1.231006 -0.569370 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0090064 1.9456095 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 217.7451628278 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: "gauche_3.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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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 0.004851652 0.000770680 0.000182867 2 1 -0.000214044 -0.000031402 -0.000066507 3 1 -0.000278102 0.000399026 -0.000077015 4 6 -0.000591181 -0.000890263 -0.000858440 5 6 0.001378499 0.001821593 0.000115069 6 1 -0.001002721 0.000158677 0.000134821 7 1 0.000785223 0.000960794 -0.000400083 8 1 0.000092424 -0.000632561 -0.000755503 9 1 0.000192571 0.000171901 0.001431289 10 6 0.000603745 -0.005177049 -0.004182114 11 1 -0.000026416 0.000232854 0.000710907 12 6 -0.002117446 0.003463996 0.001853235 13 1 0.000558697 0.000071055 0.000273484 14 1 0.000808570 -0.000300038 0.000437615 15 6 -0.004487597 -0.001934739 0.001057082 16 1 -0.000553873 0.000915476 0.000143293 ------------------------------------------------------------------- Cartesian Forces: Max 0.005177049 RMS 0.001645951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004405947 RMS 0.000960522 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=-7.24440908D-04 EMin= 1.99141022D-03 Quartic linear search produced a step of 0.32599. Iteration 1 RMS(Cart)= 0.08221918 RMS(Int)= 0.00328480 Iteration 2 RMS(Cart)= 0.00487252 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 2.02829 0.00013 0.00006 0.00052 0.00058 2.02887 R2 2.03059 0.00009 -0.00025 0.00053 0.00028 2.03087 R3 2.49400 -0.00441 -0.00152 -0.01041 -0.01193 2.48207 R4 2.93084 0.00145 0.00231 0.00316 0.00547 2.93631 R5 2.04767 0.00070 -0.00020 0.00273 0.00252 2.05020 R6 2.05212 0.00101 -0.00018 0.00381 0.00363 2.05575 R7 2.85524 -0.00090 -0.00075 -0.00568 -0.00643 2.84880 R8 2.04606 0.00062 -0.00057 0.00248 0.00191 2.04797 R9 2.04952 0.00142 0.00042 0.00508 0.00549 2.05501 R10 2.85363 -0.00011 -0.00115 -0.00283 -0.00398 2.84966 R11 2.03402 0.00023 -0.00027 0.00123 0.00096 2.03498 R12 2.49450 -0.00391 -0.00142 -0.00927 -0.01068 2.48382 R13 2.03069 -0.00017 -0.00031 -0.00016 -0.00047 2.03022 R14 2.02822 0.00015 0.00007 0.00055 0.00062 2.02884 R15 2.03153 -0.00041 -0.00046 0.00006 -0.00040 2.03113 A1 2.03110 -0.00015 0.00070 -0.00279 -0.00215 2.02895 A2 2.12317 0.00019 0.00003 0.00223 0.00220 2.12537 A3 2.12888 -0.00004 -0.00074 0.00072 -0.00006 2.12882 A4 1.90210 0.00035 0.00465 0.00635 0.01100 1.91310 A5 1.89985 -0.00048 0.00061 -0.00448 -0.00390 1.89595 A6 1.95894 0.00050 -0.00318 -0.00476 -0.00795 1.95099 A7 1.87325 0.00018 -0.00051 0.00304 0.00252 1.87577 A8 1.91455 -0.00062 -0.00219 -0.00001 -0.00216 1.91239 A9 1.91311 0.00006 0.00077 0.00021 0.00095 1.91406 A10 1.90889 -0.00013 -0.00164 -0.00309 -0.00478 1.90411 A11 1.89102 -0.00051 0.00592 0.00090 0.00682 1.89783 A12 1.94968 0.00116 -0.00168 0.00046 -0.00126 1.94842 A13 1.88011 0.00027 0.00040 0.00258 0.00300 1.88311 A14 1.92807 -0.00068 -0.00089 -0.00677 -0.00770 1.92037 A15 1.90438 -0.00014 -0.00186 0.00620 0.00433 1.90871 A16 2.02364 -0.00184 0.00029 -0.01189 -0.01201 2.01162 A17 2.16893 0.00255 -0.00100 0.01434 0.01292 2.18185 A18 2.09008 -0.00069 0.00056 -0.00054 -0.00041 2.08967 A19 2.12347 0.00007 -0.00154 0.00144 -0.00041 2.12306 A20 2.12559 0.00023 0.00067 0.00274 0.00308 2.12867 A21 2.03402 -0.00028 0.00095 -0.00347 -0.00284 2.03119 A22 2.16751 0.00109 0.00175 0.00780 0.00946 2.17697 A23 2.09495 -0.00043 0.00010 -0.00136 -0.00135 2.09360 A24 2.02071 -0.00066 -0.00168 -0.00636 -0.00813 2.01258 D1 3.13912 -0.00013 0.01240 -0.01015 0.00227 3.14139 D2 -0.00981 0.00001 -0.00219 0.00226 0.00005 -0.00976 D3 -0.01120 0.00035 0.00890 0.01199 0.02090 0.00971 D4 3.12305 0.00048 -0.00569 0.02439 0.01869 -3.14144 D5 1.14464 0.00006 0.02983 0.01015 0.03995 1.18459 D6 -0.90028 0.00010 0.02691 0.00827 0.03517 -0.86511 D7 -2.99852 -0.00011 0.02638 -0.00029 0.02608 -2.97244 D8 -3.10064 0.00020 0.03211 0.01482 0.04691 -3.05374 D9 1.13763 0.00023 0.02919 0.01293 0.04213 1.17975 D10 -0.96062 0.00002 0.02866 0.00438 0.03304 -0.92758 D11 -0.97969 0.00027 0.03142 0.00890 0.04033 -0.93936 D12 -3.02460 0.00030 0.02851 0.00701 0.03555 -2.98905 D13 1.16034 0.00009 0.02798 -0.00155 0.02646 1.18680 D14 2.27414 -0.00011 -0.05536 -0.10482 -0.16017 2.11397 D15 -0.86039 -0.00024 -0.04130 -0.11676 -0.15806 -1.01846 D16 0.15694 -0.00046 -0.05762 -0.10970 -0.16732 -0.01038 D17 -2.97759 -0.00059 -0.04356 -0.12164 -0.16522 3.14037 D18 -1.89570 -0.00035 -0.05616 -0.11352 -0.16967 -2.06537 D19 1.25295 -0.00048 -0.04210 -0.12546 -0.16757 1.08539 D20 1.15061 0.00006 -0.06059 0.02130 -0.03936 1.11126 D21 -1.95537 -0.00070 -0.04434 -0.04122 -0.08552 -2.04089 D22 -3.00354 0.00022 -0.06450 0.01290 -0.05164 -3.05518 D23 0.17367 -0.00055 -0.04825 -0.04961 -0.09780 0.07587 D24 -0.93978 0.00006 -0.06569 0.01582 -0.04993 -0.98971 D25 2.23742 -0.00070 -0.04944 -0.04670 -0.09609 2.14133 D26 -0.02122 -0.00011 0.00072 0.01481 0.01561 -0.00561 D27 3.10471 0.00118 -0.01406 0.07078 0.05679 -3.12169 D28 -3.12593 -0.00089 0.01755 -0.04974 -0.03226 3.12500 D29 0.00000 0.00041 0.00276 0.00623 0.00892 0.00892 Item Value Threshold Converged? Maximum Force 0.004406 0.000450 NO RMS Force 0.000961 0.000300 NO Maximum Displacement 0.336805 0.001800 NO RMS Displacement 0.081747 0.001200 NO Predicted change in Energy=-5.027273D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.151807 4.235870 -2.652092 2 1 0 -2.483885 3.875132 -3.607225 3 1 0 -2.800426 4.039336 -1.818051 4 6 0 -0.491759 5.425435 -1.208781 5 6 0 0.903018 4.832818 -0.865583 6 1 0 -1.191087 5.195917 -0.411718 7 1 0 -0.404877 6.508342 -1.265340 8 1 0 0.845590 3.750998 -0.894876 9 1 0 1.167471 5.126070 0.147652 10 6 0 1.964148 5.319719 -1.820001 11 1 0 2.150614 6.380085 -1.797720 12 6 0 2.653976 4.553599 -2.635349 13 1 0 2.503804 3.490433 -2.672009 14 1 0 3.412463 4.950819 -3.283088 15 6 0 -1.021132 4.890006 -2.514806 16 1 0 -0.397047 5.068662 -3.371462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073632 0.000000 3 H 1.074689 1.824364 0.000000 4 C 2.500795 3.482031 2.760874 0.000000 5 C 3.588860 4.461487 3.905419 1.553828 0.000000 6 H 2.619914 3.691485 2.430108 1.084919 2.173272 7 H 3.184175 4.091514 3.484269 1.087858 2.162817 8 H 3.508176 4.296237 3.772111 2.165820 1.083739 9 H 4.432677 5.384825 4.559516 2.163925 1.087464 10 C 4.336841 5.006595 4.933614 2.533030 1.507973 11 H 4.882461 5.570248 5.476523 2.870598 2.195315 12 C 4.816304 5.272805 5.539219 3.562421 2.505173 13 H 4.714953 5.089171 5.400499 3.854694 2.761827 14 H 5.645388 6.002424 6.448033 4.446454 3.486484 15 C 1.313456 2.088778 2.091649 1.507522 2.534868 16 H 2.071285 2.415573 3.041189 2.193957 2.832882 6 7 8 9 10 6 H 0.000000 7 H 1.751929 0.000000 8 H 2.543479 3.050222 0.000000 9 H 2.424988 2.525768 1.755361 0.000000 10 C 3.457469 2.707905 2.137268 2.131632 0.000000 11 H 3.806602 2.613506 3.070881 2.514677 1.076866 12 C 4.487941 3.880016 2.635086 3.206637 1.314380 13 H 4.655084 4.421189 2.444539 3.523008 2.088883 14 H 5.431161 4.590128 3.705667 4.103740 2.091489 15 C 2.132005 2.135403 2.721427 3.454619 3.095045 16 H 3.067047 2.551174 3.068202 3.851646 2.836424 11 12 13 14 15 11 H 0.000000 12 C 2.071484 0.000000 13 H 3.039607 1.074345 0.000000 14 H 2.416895 1.073616 1.825324 0.000000 15 C 3.576942 3.692441 3.795878 4.500080 0.000000 16 H 3.269108 3.180549 3.375644 3.812357 1.074830 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.537913 -0.680114 0.179670 2 1 0 -2.957653 -1.666441 0.119140 3 1 0 -3.146061 0.066843 0.656292 4 6 0 -0.699822 0.956535 -0.263920 5 6 0 0.661918 0.916371 0.483364 6 1 0 -1.363398 1.661322 0.225969 7 1 0 -0.530215 1.317022 -1.276203 8 1 0 0.516260 0.474914 1.462337 9 1 0 1.012659 1.935874 0.625393 10 6 0 1.696059 0.134670 -0.287011 11 1 0 1.967918 0.549802 -1.242730 12 6 0 2.269257 -0.972336 0.129616 13 1 0 2.032367 -1.404999 1.084029 14 1 0 3.014577 -1.480385 -0.452652 15 6 0 -1.352046 -0.401753 -0.311656 16 1 0 -0.771169 -1.174192 -0.781954 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0241865 1.9333991 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 217.8193585900 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: "gauche_3.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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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 -0.003438544 -0.001342015 -0.000406019 2 1 0.000150628 -0.000307073 0.000171310 3 1 -0.000051573 -0.000229429 0.000097999 4 6 -0.000687833 0.000320101 0.001283201 5 6 -0.001464035 -0.000811808 -0.000610423 6 1 0.000676211 -0.000026173 0.000169137 7 1 -0.000028804 -0.000454278 0.000029390 8 1 -0.000223333 -0.000031737 0.000465712 9 1 -0.000080639 0.000237104 -0.000860904 10 6 0.000379045 0.001997042 0.002715540 11 1 -0.000274263 0.000398903 -0.000502705 12 6 0.002444125 -0.001889760 -0.000589425 13 1 -0.000222998 -0.000128475 -0.000588621 14 1 -0.000763328 0.000142504 -0.000552681 15 6 0.003508606 0.002388676 -0.000440222 16 1 0.000076735 -0.000263581 -0.000381290 ------------------------------------------------------------------- Cartesian Forces: Max 0.003508606 RMS 0.001143836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003824604 RMS 0.000693579 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=-5.76908639D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.77046 0.22954 Iteration 1 RMS(Cart)= 0.00928838 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 2.02887 -0.00010 -0.00013 -0.00011 -0.00024 2.02863 R2 2.03087 0.00015 -0.00006 0.00036 0.00029 2.03116 R3 2.48207 0.00382 0.00274 0.00262 0.00536 2.48744 R4 2.93631 -0.00027 -0.00126 0.00020 -0.00106 2.93525 R5 2.05020 -0.00031 -0.00058 -0.00003 -0.00060 2.04959 R6 2.05575 -0.00046 -0.00083 -0.00004 -0.00087 2.05488 R7 2.84880 0.00066 0.00148 0.00058 0.00206 2.85086 R8 2.04797 0.00003 -0.00044 0.00057 0.00013 2.04810 R9 2.05501 -0.00076 -0.00126 -0.00012 -0.00138 2.05363 R10 2.84966 0.00096 0.00091 0.00233 0.00325 2.85290 R11 2.03498 0.00033 -0.00022 0.00093 0.00071 2.03569 R12 2.48382 0.00293 0.00245 0.00174 0.00419 2.48801 R13 2.03022 0.00018 0.00011 0.00017 0.00028 2.03050 R14 2.02884 -0.00015 -0.00014 -0.00021 -0.00035 2.02849 R15 2.03113 0.00030 0.00009 0.00049 0.00058 2.03172 A1 2.02895 -0.00010 0.00049 -0.00054 -0.00005 2.02891 A2 2.12537 0.00003 -0.00050 0.00052 0.00002 2.12539 A3 2.12882 0.00007 0.00001 0.00006 0.00007 2.12889 A4 1.91310 -0.00050 -0.00253 -0.00127 -0.00379 1.90930 A5 1.89595 0.00011 0.00090 -0.00127 -0.00037 1.89558 A6 1.95099 -0.00008 0.00182 -0.00231 -0.00048 1.95051 A7 1.87577 0.00004 -0.00058 0.00156 0.00098 1.87675 A8 1.91239 0.00050 0.00050 0.00316 0.00365 1.91604 A9 1.91406 -0.00007 -0.00022 0.00023 0.00002 1.91407 A10 1.90411 -0.00027 0.00110 0.00105 0.00213 1.90625 A11 1.89783 -0.00041 -0.00156 -0.00422 -0.00579 1.89205 A12 1.94842 0.00095 0.00029 0.00356 0.00385 1.95226 A13 1.88311 0.00015 -0.00069 0.00054 -0.00015 1.88296 A14 1.92037 0.00013 0.00177 0.00263 0.00438 1.92475 A15 1.90871 -0.00058 -0.00099 -0.00372 -0.00471 1.90400 A16 2.01162 0.00010 0.00276 -0.00292 -0.00014 2.01148 A17 2.18185 0.00005 -0.00297 0.00403 0.00109 2.18293 A18 2.08967 -0.00015 0.00009 -0.00104 -0.00093 2.08874 A19 2.12306 0.00042 0.00009 0.00207 0.00212 2.12518 A20 2.12867 -0.00027 -0.00071 -0.00077 -0.00152 2.12715 A21 2.03119 -0.00013 0.00065 -0.00094 -0.00034 2.03085 A22 2.17697 -0.00062 -0.00217 -0.00051 -0.00269 2.17428 A23 2.09360 0.00001 0.00031 -0.00089 -0.00058 2.09301 A24 2.01258 0.00061 0.00187 0.00134 0.00320 2.01578 D1 3.14139 0.00041 -0.00052 0.01141 0.01088 -3.13091 D2 -0.00976 0.00022 -0.00001 0.00405 0.00404 -0.00572 D3 0.00971 -0.00006 -0.00480 0.00552 0.00072 0.01042 D4 -3.14144 -0.00026 -0.00429 -0.00184 -0.00613 3.13561 D5 1.18459 -0.00016 -0.00917 -0.00498 -0.01415 1.17044 D6 -0.86511 0.00004 -0.00807 -0.00382 -0.01189 -0.87700 D7 -2.97244 0.00044 -0.00599 0.00137 -0.00461 -2.97705 D8 -3.05374 -0.00033 -0.01077 -0.00454 -0.01531 -3.06904 D9 1.17975 -0.00013 -0.00967 -0.00338 -0.01305 1.16671 D10 -0.92758 0.00027 -0.00758 0.00181 -0.00576 -0.93334 D11 -0.93936 -0.00039 -0.00926 -0.00657 -0.01584 -0.95520 D12 -2.98905 -0.00019 -0.00816 -0.00541 -0.01358 -3.00263 D13 1.18680 0.00021 -0.00607 -0.00022 -0.00630 1.18050 D14 2.11397 -0.00022 0.03677 -0.04444 -0.00768 2.10629 D15 -1.01846 -0.00002 0.03628 -0.03738 -0.00109 -1.01955 D16 -0.01038 0.00013 0.03841 -0.04348 -0.00507 -0.01545 D17 3.14037 0.00032 0.03793 -0.03642 0.00151 -3.14130 D18 -2.06537 -0.00018 0.03895 -0.04739 -0.00844 -2.07381 D19 1.08539 0.00002 0.03846 -0.04032 -0.00186 1.08353 D20 1.11126 -0.00052 0.00903 -0.03375 -0.02472 1.08654 D21 -2.04089 -0.00001 0.01963 -0.02548 -0.00586 -2.04675 D22 -3.05518 -0.00014 0.01185 -0.02824 -0.01637 -3.07155 D23 0.07587 0.00037 0.02245 -0.01997 0.00248 0.07835 D24 -0.98971 -0.00022 0.01146 -0.02827 -0.01680 -1.00651 D25 2.14133 0.00029 0.02206 -0.01999 0.00205 2.14338 D26 -0.00561 0.00021 -0.00358 0.00346 -0.00014 -0.00575 D27 -3.12169 -0.00108 -0.01304 -0.01420 -0.02725 3.13425 D28 3.12500 0.00075 0.00741 0.01207 0.01949 -3.13870 D29 0.00892 -0.00054 -0.00205 -0.00559 -0.00762 0.00130 Item Value Threshold Converged? Maximum Force 0.003825 0.000450 NO RMS Force 0.000694 0.000300 NO Maximum Displacement 0.029077 0.001800 NO RMS Displacement 0.009314 0.001200 NO Predicted change in Energy=-7.412003D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.150450 4.238198 -2.655345 2 1 0 -2.478920 3.874809 -3.610577 3 1 0 -2.795118 4.030982 -1.820625 4 6 0 -0.493154 5.426705 -1.205076 5 6 0 0.900795 4.831832 -0.864964 6 1 0 -1.189620 5.191011 -0.407744 7 1 0 -0.405747 6.509469 -1.254186 8 1 0 0.841696 3.749837 -0.885812 9 1 0 1.164817 5.132256 0.145494 10 6 0 1.966388 5.316150 -1.818441 11 1 0 2.140013 6.379287 -1.811944 12 6 0 2.660866 4.547205 -2.630756 13 1 0 2.513319 3.483501 -2.666770 14 1 0 3.403788 4.948037 -3.293819 15 6 0 -1.021083 4.899914 -2.516446 16 1 0 -0.398526 5.084049 -3.373440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073504 0.000000 3 H 1.074845 1.824362 0.000000 4 C 2.502491 3.483975 2.761518 0.000000 5 C 3.587194 4.458335 3.900567 1.553269 0.000000 6 H 2.623500 3.694972 2.433007 1.084599 2.169768 7 H 3.188402 4.097811 3.488960 1.087396 2.161715 8 H 3.510368 4.297261 3.765546 2.166943 1.083809 9 H 4.431144 5.382013 4.556261 2.158613 1.086733 10 C 4.337136 5.004996 4.931896 2.537280 1.509692 11 H 4.868641 5.553561 5.465357 2.865182 2.197055 12 C 4.821292 5.275374 5.539906 3.571265 2.509359 13 H 4.724452 5.095719 5.403258 3.866714 2.768526 14 H 5.635697 5.988189 6.437214 4.447261 3.489672 15 C 1.316294 2.091232 2.094375 1.508612 2.534885 16 H 2.073732 2.417961 3.043655 2.197310 2.836247 6 7 8 9 10 6 H 0.000000 7 H 1.751928 0.000000 8 H 2.536094 3.050801 0.000000 9 H 2.419276 2.514457 1.754731 0.000000 10 C 3.459207 2.714668 2.141977 2.129172 0.000000 11 H 3.803976 2.609394 3.075282 2.517470 1.077242 12 C 4.492495 3.892242 2.643863 3.207493 1.316598 13 H 4.661603 4.435406 2.457045 3.527843 2.092223 14 H 5.430273 4.594642 3.714633 4.108016 2.092455 15 C 2.135360 2.136026 2.729760 3.452255 3.096038 16 H 3.071257 2.554038 3.083272 3.850878 2.839844 11 12 13 14 15 11 H 0.000000 12 C 2.073226 0.000000 13 H 3.042312 1.074492 0.000000 14 H 2.416932 1.073429 1.825100 0.000000 15 C 3.560533 3.700571 3.810620 4.492896 0.000000 16 H 3.249629 3.193691 3.397054 3.805579 1.075138 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.536392 -0.685087 0.182158 2 1 0 -2.952002 -1.673258 0.125618 3 1 0 -3.141029 0.057708 0.669971 4 6 0 -0.703111 0.959189 -0.262696 5 6 0 0.659087 0.917000 0.482476 6 1 0 -1.363869 1.661237 0.234175 7 1 0 -0.535037 1.326031 -1.272453 8 1 0 0.514805 0.483755 1.465391 9 1 0 1.009177 1.937160 0.615513 10 6 0 1.696554 0.135286 -0.286781 11 1 0 1.952407 0.537892 -1.252647 12 6 0 2.276242 -0.969714 0.133182 13 1 0 2.044420 -1.401937 1.089203 14 1 0 3.004575 -1.488682 -0.460496 15 6 0 -1.352452 -0.401390 -0.318274 16 1 0 -0.773020 -1.171607 -0.794664 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9973978 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 217.6503322888 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: "gauche_3.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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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 0.000039546 -0.000143729 0.000059491 2 1 -0.000011333 0.000060491 -0.000003936 3 1 0.000017509 0.000061164 -0.000005466 4 6 -0.000112986 0.000163931 -0.000230871 5 6 0.000157558 -0.000138030 0.000062443 6 1 0.000192351 -0.000057138 -0.000116405 7 1 -0.000042980 -0.000131955 0.000082247 8 1 -0.000023835 0.000137012 0.000008760 9 1 0.000105938 -0.000044201 -0.000029044 10 6 -0.000175605 0.000022944 -0.000053834 11 1 0.000094840 0.000012602 0.000022315 12 6 -0.000436786 -0.000015430 -0.000064759 13 1 0.000076703 -0.000006993 0.000073998 14 1 0.000128340 0.000044644 0.000167876 15 6 0.000036053 0.000113477 0.000023576 16 1 -0.000045313 -0.000078789 0.000003608 ------------------------------------------------------------------- Cartesian Forces: Max 0.000436786 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=-1.46282509D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.85131 0.11564 0.03305 Iteration 1 RMS(Cart)= 0.00346741 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 2.02863 -0.00001 0.00002 -0.00007 -0.00005 2.02858 R2 2.03116 -0.00003 -0.00005 -0.00001 -0.00006 2.03110 R3 2.48744 -0.00003 -0.00040 0.00056 0.00016 2.48759 R4 2.93525 -0.00003 -0.00002 -0.00014 -0.00016 2.93509 R5 2.04959 -0.00020 0.00001 -0.00049 -0.00049 2.04911 R6 2.05488 -0.00014 0.00001 -0.00041 -0.00040 2.05448 R7 2.85086 -0.00008 -0.00009 0.00005 -0.00005 2.85082 R8 2.04810 -0.00014 -0.00008 -0.00026 -0.00034 2.04776 R9 2.05363 -0.00001 0.00002 -0.00014 -0.00011 2.05351 R10 2.85290 -0.00029 -0.00035 -0.00040 -0.00076 2.85215 R11 2.03569 0.00003 -0.00014 0.00020 0.00006 2.03575 R12 2.48801 -0.00024 -0.00027 0.00003 -0.00024 2.48777 R13 2.03050 -0.00001 -0.00003 0.00002 -0.00001 2.03049 R14 2.02849 0.00000 0.00003 -0.00005 -0.00002 2.02847 R15 2.03172 -0.00004 -0.00007 -0.00002 -0.00009 2.03163 A1 2.02891 0.00004 0.00008 0.00022 0.00030 2.02920 A2 2.12539 0.00000 -0.00007 0.00002 -0.00005 2.12534 A3 2.12889 -0.00004 -0.00001 -0.00024 -0.00025 2.12864 A4 1.90930 -0.00012 0.00020 -0.00189 -0.00169 1.90762 A5 1.89558 0.00000 0.00018 0.00038 0.00056 1.89614 A6 1.95051 0.00009 0.00033 0.00029 0.00063 1.95113 A7 1.87675 0.00002 -0.00023 0.00032 0.00009 1.87684 A8 1.91604 -0.00002 -0.00047 -0.00006 -0.00053 1.91551 A9 1.91407 0.00003 -0.00003 0.00095 0.00092 1.91499 A10 1.90625 -0.00004 -0.00016 -0.00017 -0.00032 1.90592 A11 1.89205 0.00014 0.00064 0.00023 0.00087 1.89292 A12 1.95226 -0.00006 -0.00053 0.00054 0.00001 1.95227 A13 1.88296 -0.00002 -0.00008 0.00000 -0.00007 1.88288 A14 1.92475 0.00005 -0.00040 0.00054 0.00015 1.92490 A15 1.90400 -0.00006 0.00056 -0.00117 -0.00062 1.90338 A16 2.01148 0.00014 0.00042 0.00040 0.00083 2.01231 A17 2.18293 -0.00019 -0.00059 -0.00033 -0.00091 2.18202 A18 2.08874 0.00004 0.00015 -0.00006 0.00010 2.08884 A19 2.12518 0.00005 -0.00030 0.00060 0.00031 2.12549 A20 2.12715 -0.00010 0.00012 -0.00081 -0.00067 2.12648 A21 2.03085 0.00005 0.00014 0.00021 0.00036 2.03121 A22 2.17428 -0.00014 0.00009 -0.00092 -0.00083 2.17345 A23 2.09301 0.00000 0.00013 -0.00025 -0.00011 2.09290 A24 2.01578 0.00014 -0.00021 0.00113 0.00092 2.01670 D1 -3.13091 -0.00004 -0.00169 0.00134 -0.00035 -3.13126 D2 -0.00572 -0.00006 -0.00060 -0.00166 -0.00226 -0.00798 D3 0.01042 0.00005 -0.00080 0.00248 0.00169 0.01211 D4 3.13561 0.00003 0.00029 -0.00052 -0.00022 3.13539 D5 1.17044 0.00001 0.00078 -0.00028 0.00050 1.17094 D6 -0.87700 -0.00002 0.00061 -0.00033 0.00028 -0.87672 D7 -2.97705 0.00001 -0.00018 0.00064 0.00047 -2.97658 D8 -3.06904 -0.00003 0.00073 -0.00074 -0.00001 -3.06905 D9 1.16671 -0.00006 0.00055 -0.00078 -0.00023 1.16647 D10 -0.93334 -0.00003 -0.00023 0.00019 -0.00004 -0.93338 D11 -0.95520 0.00006 0.00102 0.00089 0.00192 -0.95328 D12 -3.00263 0.00003 0.00084 0.00085 0.00169 -3.00094 D13 1.18050 0.00006 0.00006 0.00182 0.00188 1.18239 D14 2.10629 -0.00006 0.00643 -0.00292 0.00351 2.10981 D15 -1.01955 -0.00005 0.00539 -0.00003 0.00535 -1.01420 D16 -0.01545 0.00005 0.00628 -0.00069 0.00560 -0.00986 D17 -3.14130 0.00007 0.00524 0.00220 0.00744 -3.13386 D18 -2.07381 0.00002 0.00686 -0.00161 0.00525 -2.06856 D19 1.08353 0.00004 0.00581 0.00128 0.00709 1.09062 D20 1.08654 0.00010 0.00498 -0.00186 0.00312 1.08966 D21 -2.04675 0.00002 0.00370 -0.00305 0.00065 -2.04610 D22 -3.07155 0.00004 0.00414 -0.00133 0.00281 -3.06874 D23 0.07835 -0.00004 0.00286 -0.00252 0.00034 0.07869 D24 -1.00651 0.00001 0.00415 -0.00171 0.00244 -1.00408 D25 2.14338 -0.00007 0.00287 -0.00290 -0.00003 2.14335 D26 -0.00575 -0.00005 -0.00050 0.00017 -0.00033 -0.00608 D27 3.13425 0.00022 0.00218 0.00320 0.00537 3.13961 D28 -3.13870 -0.00013 -0.00183 -0.00107 -0.00290 3.14159 D29 0.00130 0.00013 0.00084 0.00196 0.00280 0.00409 Item Value Threshold Converged? Maximum Force 0.000294 0.000450 YES RMS Force 0.000090 0.000300 YES Maximum Displacement 0.014417 0.001800 NO RMS Displacement 0.003466 0.001200 NO Predicted change in Energy=-2.656379D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.153033 4.239161 -2.654436 2 1 0 -2.482824 3.874792 -3.608809 3 1 0 -2.798772 4.037352 -1.819263 4 6 0 -0.492907 5.425669 -1.206623 5 6 0 0.901284 4.831801 -0.866132 6 1 0 -1.188009 5.188431 -0.408910 7 1 0 -0.407027 6.508373 -1.255050 8 1 0 0.842806 3.749970 -0.887837 9 1 0 1.165364 5.131464 0.144473 10 6 0 1.966727 5.317527 -1.818427 11 1 0 2.142172 6.380380 -1.809595 12 6 0 2.661187 4.548909 -2.630861 13 1 0 2.513879 3.485197 -2.667443 14 1 0 3.407613 4.949978 -3.289820 15 6 0 -1.021575 4.897819 -2.517241 16 1 0 -0.397821 5.076420 -3.374476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073478 0.000000 3 H 1.074812 1.824480 0.000000 4 C 2.501995 3.483602 2.760392 0.000000 5 C 3.588608 4.459858 3.902566 1.553185 0.000000 6 H 2.621978 3.693446 2.430768 1.084340 2.168267 7 H 3.186871 4.096934 3.484929 1.087185 2.161904 8 H 3.512155 4.298731 3.769779 2.166500 1.083628 9 H 4.431913 5.382901 4.557161 2.159139 1.086673 10 C 4.339839 5.008538 4.934453 2.536887 1.509292 11 H 4.873126 5.559292 5.468345 2.866825 2.197276 12 C 4.824232 5.279362 5.543603 3.570080 2.508297 13 H 4.727441 5.099509 5.408192 3.865254 2.767404 14 H 5.641786 5.996251 6.443185 4.447476 3.488540 15 C 1.316377 2.091256 2.094279 1.508587 2.535332 16 H 2.073699 2.417862 3.043504 2.197863 2.835366 6 7 8 9 10 6 H 0.000000 7 H 1.751609 0.000000 8 H 2.534315 3.050528 0.000000 9 H 2.418231 2.515345 1.754489 0.000000 10 C 3.457710 2.714814 2.141595 2.128327 0.000000 11 H 3.804309 2.611956 3.075231 2.516412 1.077272 12 C 4.490252 3.891824 2.642526 3.206140 1.316472 13 H 4.658964 4.434652 2.455521 3.526409 2.092280 14 H 5.429202 4.595689 3.713188 4.105482 2.091947 15 C 2.134763 2.136512 2.729182 3.452827 3.097490 16 H 3.071078 2.557839 3.079285 3.850919 2.840864 11 12 13 14 15 11 H 0.000000 12 C 2.073195 0.000000 13 H 3.042393 1.074487 0.000000 14 H 2.416290 1.073421 1.825293 0.000000 15 C 3.564834 3.700998 3.810183 4.496366 0.000000 16 H 3.255876 3.191984 3.392622 3.808475 1.075090 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.538840 -0.682838 0.181127 2 1 0 -2.955982 -1.670409 0.125900 3 1 0 -3.144080 0.062825 0.663714 4 6 0 -0.702563 0.957642 -0.262602 5 6 0 0.659740 0.916076 0.482235 6 1 0 -1.362062 1.659598 0.235508 7 1 0 -0.535581 1.324914 -1.272156 8 1 0 0.515640 0.482348 1.464765 9 1 0 1.010017 1.936031 0.615865 10 6 0 1.697309 0.135573 -0.287329 11 1 0 1.955482 0.539734 -1.251962 12 6 0 2.276630 -0.969419 0.132762 13 1 0 2.044622 -1.401880 1.088624 14 1 0 3.008798 -1.485158 -0.458995 15 6 0 -1.352952 -0.402466 -0.316780 16 1 0 -0.772798 -1.175408 -0.787738 --------------------------------------------------------------------- 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 217.6529841535 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: "gauche_3.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 0.000061799 0.000089364 0.000001268 2 1 -0.000005378 -0.000003473 -0.000001065 3 1 0.000007429 -0.000002690 -0.000005282 4 6 -0.000069021 0.000019647 -0.000022056 5 6 0.000047902 0.000055856 -0.000084360 6 1 -0.000055546 0.000014661 -0.000020132 7 1 0.000001859 -0.000009655 0.000014384 8 1 -0.000004159 0.000005646 -0.000000902 9 1 -0.000007288 -0.000006301 0.000029012 10 6 -0.000036190 -0.000057128 -0.000001452 11 1 0.000011737 -0.000019592 0.000003093 12 6 0.000049734 0.000005588 0.000049912 13 1 -0.000005209 0.000019593 -0.000009989 14 1 -0.000006334 -0.000001127 -0.000047322 15 6 0.000033648 -0.000157040 0.000093627 16 1 -0.000024982 0.000046650 0.000001263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000157040 RMS 0.000042169 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 0.000027947 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=-1.28559632D-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 2.02858 0.00000 0.00002 -0.00001 0.00001 2.02859 R2 2.03110 -0.00001 0.00000 -0.00002 -0.00002 2.03108 R3 2.48759 -0.00010 -0.00016 0.00001 -0.00015 2.48744 R4 2.93509 0.00003 0.00005 0.00009 0.00014 2.93523 R5 2.04911 0.00002 0.00012 -0.00011 0.00001 2.04912 R6 2.05448 -0.00001 0.00011 -0.00014 -0.00003 2.05445 R7 2.85082 -0.00009 -0.00003 -0.00026 -0.00029 2.85053 R8 2.04776 -0.00001 0.00007 -0.00009 -0.00003 2.04773 R9 2.05351 0.00002 0.00005 0.00000 0.00005 2.05356 R10 2.85215 0.00000 0.00009 -0.00016 -0.00007 2.85208 R11 2.03575 -0.00002 -0.00004 0.00001 -0.00003 2.03572 R12 2.48777 0.00001 -0.00004 0.00002 -0.00002 2.48775 R13 2.03049 -0.00002 0.00000 -0.00003 -0.00004 2.03045 R14 2.02847 0.00002 0.00001 0.00004 0.00005 2.02852 R15 2.03163 -0.00001 0.00000 -0.00004 -0.00003 2.03159 A1 2.02920 0.00000 -0.00006 0.00003 -0.00003 2.02918 A2 2.12534 0.00001 0.00000 0.00005 0.00005 2.12539 A3 2.12864 0.00000 0.00006 -0.00008 -0.00002 2.12862 A4 1.90762 0.00008 0.00048 -0.00010 0.00037 1.90799 A5 1.89614 0.00001 -0.00010 0.00014 0.00003 1.89618 A6 1.95113 -0.00009 -0.00010 -0.00015 -0.00025 1.95089 A7 1.87684 -0.00002 -0.00007 0.00000 -0.00007 1.87677 A8 1.91551 -0.00001 0.00001 -0.00021 -0.00020 1.91531 A9 1.91499 0.00004 -0.00022 0.00034 0.00012 1.91511 A10 1.90592 -0.00002 0.00003 -0.00022 -0.00020 1.90573 A11 1.89292 -0.00001 -0.00004 0.00014 0.00010 1.89301 A12 1.95227 0.00004 -0.00013 0.00034 0.00021 1.95249 A13 1.88288 0.00000 0.00001 -0.00011 -0.00010 1.88278 A14 1.92490 -0.00002 -0.00015 0.00002 -0.00013 1.92477 A15 1.90338 0.00001 0.00028 -0.00018 0.00011 1.90349 A16 2.01231 -0.00001 -0.00014 0.00013 0.00000 2.01231 A17 2.18202 0.00004 0.00012 0.00000 0.00013 2.18215 A18 2.08884 -0.00003 0.00001 -0.00013 -0.00012 2.08872 A19 2.12549 -0.00001 -0.00014 0.00012 -0.00002 2.12547 A20 2.12648 0.00002 0.00020 -0.00012 0.00008 2.12656 A21 2.03121 -0.00001 -0.00006 0.00000 -0.00006 2.03115 A22 2.17345 0.00001 0.00025 -0.00019 0.00005 2.17350 A23 2.09290 0.00000 0.00005 -0.00004 0.00001 2.09291 A24 2.01670 -0.00001 -0.00029 0.00025 -0.00004 2.01667 D1 -3.13126 -0.00002 -0.00029 -0.00070 -0.00099 -3.13225 D2 -0.00798 0.00002 0.00040 0.00058 0.00098 -0.00701 D3 0.01211 -0.00002 -0.00052 -0.00054 -0.00105 0.01105 D4 3.13539 0.00001 0.00018 0.00074 0.00091 3.13630 D5 1.17094 -0.00002 0.00018 -0.00130 -0.00112 1.16982 D6 -0.87672 0.00000 0.00018 -0.00111 -0.00094 -0.87766 D7 -2.97658 -0.00003 -0.00007 -0.00120 -0.00127 -2.97785 D8 -3.06905 0.00000 0.00031 -0.00128 -0.00097 -3.07002 D9 1.16647 0.00002 0.00031 -0.00110 -0.00079 1.16568 D10 -0.93338 -0.00001 0.00006 -0.00118 -0.00112 -0.93451 D11 -0.95328 0.00000 -0.00010 -0.00086 -0.00096 -0.95424 D12 -3.00094 0.00001 -0.00010 -0.00068 -0.00078 -3.00172 D13 1.18239 -0.00001 -0.00035 -0.00076 -0.00111 1.18128 D14 2.10981 0.00003 0.00014 -0.00009 0.00005 2.10986 D15 -1.01420 0.00000 -0.00053 -0.00131 -0.00184 -1.01603 D16 -0.00986 0.00000 -0.00041 0.00029 -0.00012 -0.00998 D17 -3.13386 -0.00003 -0.00108 -0.00093 -0.00201 -3.13587 D18 -2.06856 0.00001 -0.00021 0.00022 0.00001 -2.06855 D19 1.09062 -0.00003 -0.00087 -0.00100 -0.00188 1.08875 D20 1.08966 0.00001 0.00027 0.00018 0.00045 1.09010 D21 -2.04610 0.00001 0.00042 -0.00007 0.00036 -2.04575 D22 -3.06874 0.00000 0.00011 0.00014 0.00026 -3.06848 D23 0.07869 0.00000 0.00027 -0.00010 0.00016 0.07885 D24 -1.00408 0.00000 0.00021 -0.00009 0.00012 -1.00396 D25 2.14335 0.00000 0.00036 -0.00034 0.00003 2.14338 D26 -0.00608 0.00001 0.00001 0.00021 0.00022 -0.00586 D27 3.13961 -0.00003 -0.00061 -0.00011 -0.00072 3.13890 D28 3.14159 0.00001 0.00018 -0.00005 0.00013 -3.14147 D29 0.00409 -0.00003 -0.00045 -0.00036 -0.00081 0.00328 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.004186 0.001800 NO RMS Displacement 0.001035 0.001200 YES Predicted change in Energy=-2.338666D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.152141 4.238874 -2.654732 2 1 0 -2.481916 3.875324 -3.609429 3 1 0 -2.797595 4.035768 -1.819665 4 6 0 -0.493118 5.425751 -1.206256 5 6 0 0.901326 4.832265 -0.865808 6 1 0 -1.188548 5.188049 -0.408958 7 1 0 -0.407676 6.508489 -1.254314 8 1 0 0.842815 3.750438 -0.886972 9 1 0 1.165647 5.132311 0.144647 10 6 0 1.966588 5.317302 -1.818597 11 1 0 2.142329 6.380094 -1.810235 12 6 0 2.660728 4.548297 -2.630920 13 1 0 2.513118 3.484636 -2.667200 14 1 0 3.406619 4.949032 -3.290731 15 6 0 -1.021100 4.897978 -2.517007 16 1 0 -0.398012 5.078635 -3.374274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073483 0.000000 3 H 1.074802 1.824459 0.000000 4 C 2.501823 3.483444 2.760242 0.000000 5 C 3.588318 4.459767 3.902085 1.553256 0.000000 6 H 2.621631 3.693110 2.430407 1.084347 2.168610 7 H 3.186767 4.096656 3.485065 1.087167 2.161979 8 H 3.511881 4.298977 3.768808 2.166410 1.083614 9 H 4.431982 5.383105 4.557215 2.159292 1.086698 10 C 4.338901 5.007552 4.933535 2.537100 1.509255 11 H 4.872420 5.558293 5.467980 2.867254 2.197227 12 C 4.822864 5.277989 5.542031 3.570202 2.508337 13 H 4.725851 5.098117 5.406082 3.865196 2.767487 14 H 5.639915 5.994103 6.441301 4.447500 3.488607 15 C 1.316298 2.091217 2.094188 1.508436 2.535054 16 H 2.073622 2.417832 3.043415 2.197689 2.835733 6 7 8 9 10 6 H 0.000000 7 H 1.751556 0.000000 8 H 2.534099 3.050494 0.000000 9 H 2.419053 2.515214 1.754432 0.000000 10 C 3.458131 2.715598 2.141461 2.128392 0.000000 11 H 3.805166 2.613056 3.075101 2.516433 1.077257 12 C 4.490359 3.892621 2.642488 3.206261 1.316461 13 H 4.658712 4.435196 2.455560 3.526612 2.092245 14 H 5.429301 4.596493 3.713190 4.105773 2.092007 15 C 2.134491 2.136452 2.729110 3.452705 3.096755 16 H 3.070833 2.557109 3.080654 3.851066 2.840498 11 12 13 14 15 11 H 0.000000 12 C 2.073100 0.000000 13 H 3.042294 1.074467 0.000000 14 H 2.416245 1.073449 1.825265 0.000000 15 C 3.564194 3.700150 3.809303 4.495104 0.000000 16 H 3.254743 3.192135 3.393444 3.807755 1.075073 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.538034 -0.683393 0.181306 2 1 0 -2.955099 -1.670947 0.125109 3 1 0 -3.143090 0.061577 0.665173 4 6 0 -0.702842 0.958028 -0.262460 5 6 0 0.659780 0.916492 0.481948 6 1 0 -1.362718 1.659381 0.236014 7 1 0 -0.536330 1.325810 -1.271886 8 1 0 0.515741 0.483149 1.464641 9 1 0 1.010301 1.936428 0.615276 10 6 0 1.697061 0.135396 -0.287330 11 1 0 1.955436 0.539191 -1.252044 12 6 0 2.276085 -0.969652 0.132990 13 1 0 2.043858 -1.401904 1.088871 14 1 0 3.007622 -1.486172 -0.458918 15 6 0 -1.352524 -0.402241 -0.316850 16 1 0 -0.772882 -1.174290 -0.789860 --------------------------------------------------------------------- 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 217.6622611315 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: "gauche_3.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 -0.000006948 -0.000002642 -0.000009016 2 1 0.000002266 -0.000009798 0.000003023 3 1 0.000000270 -0.000007261 0.000001633 4 6 0.000009618 -0.000020584 0.000011843 5 6 0.000013357 0.000009300 -0.000003906 6 1 -0.000001433 0.000001160 0.000015884 7 1 0.000002871 0.000000249 -0.000007443 8 1 -0.000004831 -0.000010283 0.000000064 9 1 -0.000009791 0.000001584 0.000010265 10 6 -0.000020716 0.000005588 0.000007363 11 1 0.000002023 -0.000000509 -0.000002680 12 6 0.000005932 -0.000001481 -0.000015474 13 1 0.000001384 0.000000955 -0.000000629 14 1 0.000005157 -0.000003694 0.000001034 15 6 -0.000007964 0.000057184 -0.000009822 16 1 0.000008804 -0.000019766 -0.000002137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057184 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=-1.01406841D-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 2.02859 0.00000 0.00000 0.00000 0.00000 2.02859 R2 2.03108 0.00000 0.00001 0.00000 0.00000 2.03109 R3 2.48744 0.00001 0.00001 -0.00001 0.00000 2.48744 R4 2.93523 -0.00001 -0.00002 0.00001 -0.00001 2.93522 R5 2.04912 0.00001 0.00003 0.00000 0.00003 2.04915 R6 2.05445 0.00000 0.00004 -0.00003 0.00000 2.05445 R7 2.85053 0.00001 0.00007 -0.00009 -0.00002 2.85052 R8 2.04773 0.00001 0.00003 0.00000 0.00002 2.04776 R9 2.05356 0.00001 0.00000 0.00002 0.00002 2.05358 R10 2.85208 0.00000 0.00005 -0.00006 -0.00001 2.85207 R11 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 R12 2.48775 0.00002 0.00000 0.00002 0.00002 2.48777 R13 2.03045 0.00000 0.00001 -0.00001 0.00000 2.03045 R14 2.02852 0.00000 -0.00001 0.00002 0.00001 2.02853 R15 2.03159 0.00000 0.00001 0.00000 0.00001 2.03160 A1 2.02918 0.00000 -0.00001 -0.00002 -0.00003 2.02914 A2 2.12539 0.00000 -0.00001 0.00003 0.00002 2.12541 A3 2.12862 0.00000 0.00002 -0.00001 0.00001 2.12863 A4 1.90799 0.00000 0.00001 0.00004 0.00005 1.90804 A5 1.89618 0.00000 -0.00004 0.00002 -0.00003 1.89615 A6 1.95089 -0.00001 0.00003 -0.00011 -0.00008 1.95081 A7 1.87677 0.00000 0.00001 -0.00001 0.00000 1.87678 A8 1.91531 0.00001 0.00007 0.00002 0.00009 1.91541 A9 1.91511 0.00000 -0.00008 0.00004 -0.00004 1.91507 A10 1.90573 0.00000 0.00006 -0.00010 -0.00004 1.90569 A11 1.89301 -0.00001 -0.00005 0.00002 -0.00003 1.89298 A12 1.95249 -0.00001 -0.00007 0.00004 -0.00003 1.95245 A13 1.88278 0.00000 0.00004 -0.00004 -0.00001 1.88277 A14 1.92477 0.00000 0.00001 0.00002 0.00002 1.92479 A15 1.90349 0.00001 0.00002 0.00007 0.00009 1.90359 A16 2.01231 0.00000 -0.00005 0.00004 -0.00001 2.01229 A17 2.18215 0.00001 0.00002 0.00003 0.00005 2.18220 A18 2.08872 -0.00001 0.00003 -0.00007 -0.00004 2.08868 A19 2.12547 0.00000 -0.00002 0.00002 0.00000 2.12547 A20 2.12656 0.00000 0.00002 0.00001 0.00004 2.12659 A21 2.03115 0.00000 0.00000 -0.00003 -0.00004 2.03111 A22 2.17350 0.00000 0.00005 -0.00001 0.00004 2.17353 A23 2.09291 -0.00001 0.00000 -0.00003 -0.00003 2.09288 A24 2.01667 0.00000 -0.00006 0.00004 -0.00001 2.01665 D1 -3.13225 0.00002 0.00026 0.00038 0.00064 -3.13161 D2 -0.00701 0.00000 -0.00016 0.00000 -0.00016 -0.00717 D3 0.01105 0.00000 0.00021 0.00004 0.00025 0.01130 D4 3.13630 -0.00001 -0.00021 -0.00034 -0.00055 3.13575 D5 1.16982 0.00000 0.00036 -0.00028 0.00008 1.16990 D6 -0.87766 0.00001 0.00031 -0.00018 0.00013 -0.87753 D7 -2.97785 0.00000 0.00036 -0.00031 0.00005 -2.97780 D8 -3.07002 0.00000 0.00036 -0.00026 0.00009 -3.06993 D9 1.16568 0.00001 0.00031 -0.00016 0.00015 1.16583 D10 -0.93451 0.00000 0.00036 -0.00029 0.00007 -0.93444 D11 -0.95424 -0.00001 0.00024 -0.00027 -0.00003 -0.95426 D12 -3.00172 0.00000 0.00019 -0.00017 0.00003 -3.00169 D13 1.18128 -0.00001 0.00024 -0.00029 -0.00005 1.18123 D14 2.10986 -0.00001 -0.00028 -0.00038 -0.00066 2.10920 D15 -1.01603 0.00001 0.00012 -0.00002 0.00011 -1.01593 D16 -0.00998 -0.00001 -0.00036 -0.00037 -0.00073 -0.01071 D17 -3.13587 0.00001 0.00004 -0.00001 0.00003 -3.13584 D18 -2.06855 -0.00001 -0.00037 -0.00040 -0.00077 -2.06932 D19 1.08875 0.00000 0.00004 -0.00004 0.00000 1.08874 D20 1.09010 0.00000 -0.00024 0.00033 0.00009 1.09020 D21 -2.04575 0.00000 -0.00017 0.00016 -0.00001 -2.04576 D22 -3.06848 0.00000 -0.00020 0.00024 0.00003 -3.06845 D23 0.07885 0.00000 -0.00013 0.00006 -0.00007 0.07879 D24 -1.00396 0.00001 -0.00014 0.00024 0.00009 -1.00386 D25 2.14338 0.00000 -0.00007 0.00006 -0.00001 2.14337 D26 -0.00586 0.00000 -0.00003 0.00008 0.00004 -0.00581 D27 3.13890 0.00000 0.00003 0.00008 0.00011 3.13901 D28 -3.14147 0.00000 0.00004 -0.00010 -0.00007 -3.14154 D29 0.00328 0.00000 0.00010 -0.00010 0.00000 0.00328 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001026 0.001800 YES RMS Displacement 0.000326 0.001200 YES Predicted change in Energy=-2.568449D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0735 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0748 -DE/DX = 0.0 ! ! R3 R(1,15) 1.3163 -DE/DX = 0.0 ! ! R4 R(4,5) 1.5533 -DE/DX = 0.0 ! ! R5 R(4,6) 1.0843 -DE/DX = 0.0 ! ! R6 R(4,7) 1.0872 -DE/DX = 0.0 ! ! R7 R(4,15) 1.5084 -DE/DX = 0.0 ! ! R8 R(5,8) 1.0836 -DE/DX = 0.0 ! ! R9 R(5,9) 1.0867 -DE/DX = 0.0 ! ! R10 R(5,10) 1.5093 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0773 -DE/DX = 0.0 ! ! R12 R(10,12) 1.3165 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0745 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0734 -DE/DX = 0.0 ! ! R15 R(15,16) 1.0751 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2632 -DE/DX = 0.0 ! ! A2 A(2,1,15) 121.7757 -DE/DX = 0.0 ! ! A3 A(3,1,15) 121.961 -DE/DX = 0.0 ! ! A4 A(5,4,6) 109.3199 -DE/DX = 0.0 ! ! A5 A(5,4,7) 108.6429 -DE/DX = 0.0 ! ! A6 A(5,4,15) 111.7776 -DE/DX = 0.0 ! ! A7 A(6,4,7) 107.5313 -DE/DX = 0.0 ! ! A8 A(6,4,15) 109.7393 -DE/DX = 0.0 ! ! A9 A(7,4,15) 109.7278 -DE/DX = 0.0 ! ! A10 A(4,5,8) 109.1902 -DE/DX = 0.0 ! ! A11 A(4,5,9) 108.4616 -DE/DX = 0.0 ! ! A12 A(4,5,10) 111.8692 -DE/DX = 0.0 ! ! A13 A(8,5,9) 107.8754 -DE/DX = 0.0 ! ! A14 A(8,5,10) 110.2812 -DE/DX = 0.0 ! ! A15 A(9,5,10) 109.0621 -DE/DX = 0.0 ! ! A16 A(5,10,11) 115.2967 -DE/DX = 0.0 ! ! A17 A(5,10,12) 125.0279 -DE/DX = 0.0 ! ! A18 A(11,10,12) 119.6746 -DE/DX = 0.0 ! ! A19 A(10,12,13) 121.7806 -DE/DX = 0.0 ! ! A20 A(10,12,14) 121.8428 -DE/DX = 0.0 ! ! A21 A(13,12,14) 116.3763 -DE/DX = 0.0 ! ! A22 A(1,15,4) 124.5323 -DE/DX = 0.0 ! ! A23 A(1,15,16) 119.9151 -DE/DX = 0.0 ! ! A24 A(4,15,16) 115.5465 -DE/DX = 0.0 ! ! D1 D(2,1,15,4) -179.4649 -DE/DX = 0.0 ! ! D2 D(2,1,15,16) -0.4014 -DE/DX = 0.0 ! ! D3 D(3,1,15,4) 0.6333 -DE/DX = 0.0 ! ! D4 D(3,1,15,16) 179.6968 -DE/DX = 0.0 ! ! D5 D(6,4,5,8) 67.0258 -DE/DX = 0.0 ! ! D6 D(6,4,5,9) -50.2862 -DE/DX = 0.0 ! ! D7 D(6,4,5,10) -170.6183 -DE/DX = 0.0 ! ! D8 D(7,4,5,8) -175.8993 -DE/DX = 0.0 ! ! D9 D(7,4,5,9) 66.7887 -DE/DX = 0.0 ! ! D10 D(7,4,5,10) -53.5434 -DE/DX = 0.0 ! ! D11 D(15,4,5,8) -54.6738 -DE/DX = 0.0 ! ! D12 D(15,4,5,9) -171.9858 -DE/DX = 0.0 ! ! D13 D(15,4,5,10) 67.6822 -DE/DX = 0.0 ! ! D14 D(5,4,15,1) 120.8859 -DE/DX = 0.0 ! ! D15 D(5,4,15,16) -58.2145 -DE/DX = 0.0 ! ! D16 D(6,4,15,1) -0.5717 -DE/DX = 0.0 ! ! D17 D(6,4,15,16) -179.672 -DE/DX = 0.0 ! ! D18 D(7,4,15,1) -118.5191 -DE/DX = 0.0 ! ! D19 D(7,4,15,16) 62.3806 -DE/DX = 0.0 ! ! D20 D(4,5,10,11) 62.4583 -DE/DX = 0.0 ! ! D21 D(4,5,10,12) -117.2126 -DE/DX = 0.0 ! ! D22 D(8,5,10,11) -175.8111 -DE/DX = 0.0 ! ! D23 D(8,5,10,12) 4.518 -DE/DX = 0.0 ! ! D24 D(9,5,10,11) -57.5227 -DE/DX = 0.0 ! ! D25 D(9,5,10,12) 122.8064 -DE/DX = 0.0 ! ! D26 D(5,10,12,13) -0.3356 -DE/DX = 0.0 ! ! D27 D(5,10,12,14) 179.8457 -DE/DX = 0.0 ! ! D28 D(11,10,12,13) -179.9931 -DE/DX = 0.0 ! ! D29 D(11,10,12,14) 0.1881 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.152141 4.238874 -2.654732 2 1 0 -2.481916 3.875324 -3.609429 3 1 0 -2.797595 4.035768 -1.819665 4 6 0 -0.493118 5.425751 -1.206256 5 6 0 0.901326 4.832265 -0.865808 6 1 0 -1.188548 5.188049 -0.408958 7 1 0 -0.407676 6.508489 -1.254314 8 1 0 0.842815 3.750438 -0.886972 9 1 0 1.165647 5.132311 0.144647 10 6 0 1.966588 5.317302 -1.818597 11 1 0 2.142329 6.380094 -1.810235 12 6 0 2.660728 4.548297 -2.630920 13 1 0 2.513118 3.484636 -2.667200 14 1 0 3.406619 4.949032 -3.290731 15 6 0 -1.021100 4.897978 -2.517007 16 1 0 -0.398012 5.078635 -3.374274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073483 0.000000 3 H 1.074802 1.824459 0.000000 4 C 2.501823 3.483444 2.760242 0.000000 5 C 3.588318 4.459767 3.902085 1.553256 0.000000 6 H 2.621631 3.693110 2.430407 1.084347 2.168610 7 H 3.186767 4.096656 3.485065 1.087167 2.161979 8 H 3.511881 4.298977 3.768808 2.166410 1.083614 9 H 4.431982 5.383105 4.557215 2.159292 1.086698 10 C 4.338901 5.007552 4.933535 2.537100 1.509255 11 H 4.872420 5.558293 5.467980 2.867254 2.197227 12 C 4.822864 5.277989 5.542031 3.570202 2.508337 13 H 4.725851 5.098117 5.406082 3.865196 2.767487 14 H 5.639915 5.994103 6.441301 4.447500 3.488607 15 C 1.316298 2.091217 2.094188 1.508436 2.535054 16 H 2.073622 2.417832 3.043415 2.197689 2.835733 6 7 8 9 10 6 H 0.000000 7 H 1.751556 0.000000 8 H 2.534099 3.050494 0.000000 9 H 2.419053 2.515214 1.754432 0.000000 10 C 3.458131 2.715598 2.141461 2.128392 0.000000 11 H 3.805166 2.613056 3.075101 2.516433 1.077257 12 C 4.490359 3.892621 2.642488 3.206261 1.316461 13 H 4.658712 4.435196 2.455560 3.526612 2.092245 14 H 5.429301 4.596493 3.713190 4.105773 2.092007 15 C 2.134491 2.136452 2.729110 3.452705 3.096755 16 H 3.070833 2.557109 3.080654 3.851066 2.840498 11 12 13 14 15 11 H 0.000000 12 C 2.073100 0.000000 13 H 3.042294 1.074467 0.000000 14 H 2.416245 1.073449 1.825265 0.000000 15 C 3.564194 3.700150 3.809303 4.495104 0.000000 16 H 3.254743 3.192135 3.393444 3.807755 1.075073 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.538034 -0.683393 0.181306 2 1 0 -2.955099 -1.670947 0.125109 3 1 0 -3.143090 0.061577 0.665173 4 6 0 -0.702842 0.958028 -0.262460 5 6 0 0.659780 0.916492 0.481948 6 1 0 -1.362718 1.659381 0.236014 7 1 0 -0.536330 1.325810 -1.271886 8 1 0 0.515741 0.483149 1.464641 9 1 0 1.010301 1.936428 0.615276 10 6 0 1.697061 0.135396 -0.287330 11 1 0 1.955436 0.539191 -1.252044 12 6 0 2.276085 -0.969652 0.132990 13 1 0 2.043858 -1.401904 1.088871 14 1 0 3.007622 -1.486172 -0.458918 15 6 0 -1.352524 -0.402241 -0.316850 16 1 0 -0.772882 -1.174290 -0.789860 --------------------------------------------------------------------- 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 5.195729 0.396779 0.399800 -0.080362 0.000544 0.001974 2 H 0.396779 0.467841 -0.021970 0.002671 -0.000070 0.000058 3 H 0.399800 -0.021970 0.472540 -0.001840 0.000012 0.002397 4 C -0.080362 0.002671 -0.001840 5.462602 0.248865 0.393966 5 C 0.000544 -0.000070 0.000012 0.248865 5.455926 -0.037509 6 H 0.001974 0.000058 0.002397 0.393966 -0.037509 0.491681 7 H 0.000660 -0.000066 0.000083 0.383749 -0.048713 -0.023284 8 H 0.000861 -0.000011 0.000046 -0.041339 0.388733 -0.000745 9 H -0.000026 0.000001 -0.000001 -0.044831 0.386852 -0.002192 10 C 0.000198 0.000001 -0.000001 -0.091464 0.270163 0.003525 11 H 0.000000 0.000000 0.000000 0.000038 -0.040631 -0.000037 12 C 0.000054 0.000000 0.000000 0.000615 -0.078907 -0.000048 13 H 0.000004 0.000000 0.000000 0.000001 -0.001787 0.000000 14 H 0.000000 0.000000 0.000000 -0.000071 0.002579 0.000001 15 C 0.544575 -0.051776 -0.054821 0.265647 -0.090448 -0.050626 16 H -0.038965 -0.001941 0.002189 -0.039532 -0.001728 0.002173 7 8 9 10 11 12 1 C 0.000660 0.000861 -0.000026 0.000198 0.000000 0.000054 2 H -0.000066 -0.000011 0.000001 0.000001 0.000000 0.000000 3 H 0.000083 0.000046 -0.000001 -0.000001 0.000000 0.000000 4 C 0.383749 -0.041339 -0.044831 -0.091464 0.000038 0.000615 5 C -0.048713 0.388733 0.386852 0.270163 -0.040631 -0.078907 6 H -0.023284 -0.000745 -0.002192 0.003525 -0.000037 -0.000048 7 H 0.514247 0.003157 -0.000458 -0.001453 0.001978 0.000180 8 H 0.003157 0.489418 -0.021922 -0.048858 0.002209 0.001850 9 H -0.000458 -0.021922 0.503833 -0.048704 -0.000654 0.001060 10 C -0.001453 -0.048858 -0.048704 5.288898 0.397757 0.541977 11 H 0.001978 0.002209 -0.000654 0.397757 0.460404 -0.041055 12 C 0.000180 0.001850 0.001060 0.541977 -0.041055 5.195652 13 H 0.000006 0.002248 0.000055 -0.054379 0.002299 0.399411 14 H 0.000000 0.000054 -0.000063 -0.051582 -0.002096 0.395995 15 C -0.048369 -0.000313 0.004085 -0.000168 0.000154 0.000110 16 H -0.000046 0.000339 0.000020 0.004259 0.000078 0.001673 13 14 15 16 1 C 0.000004 0.000000 0.544575 -0.038965 2 H 0.000000 0.000000 -0.051776 -0.001941 3 H 0.000000 0.000000 -0.054821 0.002189 4 C 0.000001 -0.000071 0.265647 -0.039532 5 C -0.001787 0.002579 -0.090448 -0.001728 6 H 0.000000 0.000001 -0.050626 0.002173 7 H 0.000006 0.000000 -0.048369 -0.000046 8 H 0.002248 0.000054 -0.000313 0.000339 9 H 0.000055 -0.000063 0.004085 0.000020 10 C -0.054379 -0.051582 -0.000168 0.004259 11 H 0.002299 -0.002096 0.000154 0.000078 12 C 0.399411 0.395995 0.000110 0.001673 13 H 0.464950 -0.021368 0.000066 0.000050 14 H -0.021368 0.466347 0.000002 0.000035 15 C 0.000066 0.000002 5.290708 0.394986 16 H 0.000050 0.000035 0.394986 0.441876 Mulliken charges: 1 1 C -0.421825 2 H 0.208482 3 H 0.201568 4 C -0.458715 5 C -0.453880 6 H 0.218668 7 H 0.218329 8 H 0.224273 9 H 0.222945 10 C -0.210168 11 H 0.219557 12 C -0.418567 13 H 0.208445 14 H 0.210166 15 C -0.203812 16 H 0.234535 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.011775 4 C -0.021718 5 C -0.006662 10 C 0.009388 12 C 0.000044 15 C 0.030723 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= 2.176622611315D+02 E-N=-9.735414223993D+02 KE= 2.312811750562D+02 1\1\GINC-CH-MACTEACH02\FOpt\RHF\3-21G\C6H10\YF1411\04-Feb-2014\0\\# op t hf/3-21g geom=connectivity\\GUACHE 1,5 HEXADIENE- OPT\\0,1\C,-2.1521 410539,4.2388735437,-2.6547322446\H,-2.4819163691,3.8753241172,-3.6094 287447\H,-2.7975945642,4.035767837,-1.8196646954\C,-0.4931179907,5.425 7508453,-1.2062555393\C,0.9013264427,4.8322647081,-0.8658079631\H,-1.1 885476732,5.1880487944,-0.4089578679\H,-0.4076761337,6.5084886901,-1.2 543143324\H,0.8428149548,3.7504382123,-0.8869719527\H,1.1656465543,5.1 32311126,0.1446467431\C,1.96658812,5.3173023172,-1.8185967415\H,2.1423 292237,6.3800944277,-1.8102350934\C,2.6607281914,4.5482971764,-2.63092 00874\H,2.5131175122,3.4846361458,-2.667200085\H,3.406619404,4.9490316 167,-3.2907314682\C,-1.0211001499,4.8979776842,-2.5170069159\H,-0.3980 122486,5.0786347578,-3.3742739015\\Version=EM64M-G09RevD.01\State=1-A\ HF=-231.6926612\RMSD=4.542e-09\RMSF=1.176e-05\Dipole=0.0506487,0.06899 11,0.1030962\Quadrupole=-0.8636073,0.2294191,0.6341882,1.0641506,-1.36 25812,0.5302919\PG=C01 [X(C6H10)]\\@ EXPERIENCE IS A WONDERFUL THING. IT ENABLES YOU TO RECOGNIZE A MISTAKE WHEN YOU MAKE IT AGAIN. - BACK OF A SUGAR PACKET Job cpu time: 0 days 0 hours 0 minutes 53.1 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 4 16:02:56 2014.