Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3044. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 26-Feb-2016 ****************************************** %chk=C:\G09W\gauche 1 t.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt hf/3-21g geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.46192 -0.36143 0.27193 C -0.92875 -0.21655 0.27608 C -0.54841 1.22601 -0.10595 C -1.15932 2.20513 0.91372 C -2.32114 1.89509 1.53873 C -3.24411 0.705 0.56768 H 0.51684 1.32668 -0.10306 H -0.55223 -0.4379 1.25288 H -0.50429 -0.89684 -0.43239 H -2.90958 -1.30409 0.03553 H -0.66647 3.13021 1.12872 H -4.30936 0.60433 0.56479 H -0.92494 1.44736 -1.08275 H -2.7456 2.57538 2.2472 H -2.81399 0.97001 1.32373 H -2.79645 1.64766 0.80408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,6) 1.3552 estimate D2E/DX2 ! ! R3 R(1,10) 1.07 estimate D2E/DX2 ! ! R4 R(2,3) 1.54 estimate D2E/DX2 ! ! R5 R(2,8) 1.07 estimate D2E/DX2 ! ! R6 R(2,9) 1.07 estimate D2E/DX2 ! ! R7 R(3,4) 1.54 estimate D2E/DX2 ! ! R8 R(3,7) 1.07 estimate D2E/DX2 ! ! R9 R(3,13) 1.07 estimate D2E/DX2 ! ! R10 R(4,5) 1.3552 estimate D2E/DX2 ! ! R11 R(4,11) 1.07 estimate D2E/DX2 ! ! R12 R(5,14) 1.07 estimate D2E/DX2 ! ! R13 R(5,15) 1.07 estimate D2E/DX2 ! ! R14 R(6,12) 1.07 estimate D2E/DX2 ! ! R15 R(6,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,10) 120.0 estimate D2E/DX2 ! ! A3 A(6,1,10) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A5 A(1,2,8) 109.4712 estimate D2E/DX2 ! ! A6 A(1,2,9) 109.4712 estimate D2E/DX2 ! ! A7 A(3,2,8) 109.4712 estimate D2E/DX2 ! ! A8 A(3,2,9) 109.4712 estimate D2E/DX2 ! ! A9 A(8,2,9) 109.4712 estimate D2E/DX2 ! ! A10 A(2,3,4) 109.4712 estimate D2E/DX2 ! ! A11 A(2,3,7) 109.4712 estimate D2E/DX2 ! ! A12 A(2,3,13) 109.4712 estimate D2E/DX2 ! ! A13 A(4,3,7) 109.4712 estimate D2E/DX2 ! ! A14 A(4,3,13) 109.4712 estimate D2E/DX2 ! ! A15 A(7,3,13) 109.4712 estimate D2E/DX2 ! ! A16 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A17 A(3,4,11) 120.0 estimate D2E/DX2 ! ! A18 A(5,4,11) 120.0 estimate D2E/DX2 ! ! A19 A(4,5,14) 120.0 estimate D2E/DX2 ! ! A20 A(4,5,15) 120.0 estimate D2E/DX2 ! ! A21 A(14,5,15) 120.0 estimate D2E/DX2 ! ! A22 A(1,6,12) 120.0 estimate D2E/DX2 ! ! A23 A(1,6,16) 120.0 estimate D2E/DX2 ! ! A24 A(12,6,16) 120.0 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -30.0 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 90.0 estimate D2E/DX2 ! ! D3 D(6,1,2,9) -150.0 estimate D2E/DX2 ! ! D4 D(10,1,2,3) 150.0 estimate D2E/DX2 ! ! D5 D(10,1,2,8) -90.0 estimate D2E/DX2 ! ! D6 D(10,1,2,9) 30.0 estimate D2E/DX2 ! ! D7 D(2,1,6,12) -179.9999 estimate D2E/DX2 ! ! D8 D(2,1,6,16) 0.0 estimate D2E/DX2 ! ! D9 D(10,1,6,12) 0.0001 estimate D2E/DX2 ! ! D10 D(10,1,6,16) -180.0 estimate D2E/DX2 ! ! D11 D(1,2,3,4) 60.0 estimate D2E/DX2 ! ! D12 D(1,2,3,7) 180.0 estimate D2E/DX2 ! ! D13 D(1,2,3,13) -60.0 estimate D2E/DX2 ! ! D14 D(8,2,3,4) -60.0 estimate D2E/DX2 ! ! D15 D(8,2,3,7) 60.0 estimate D2E/DX2 ! ! D16 D(8,2,3,13) 180.0 estimate D2E/DX2 ! ! D17 D(9,2,3,4) 180.0 estimate D2E/DX2 ! ! D18 D(9,2,3,7) -60.0 estimate D2E/DX2 ! ! D19 D(9,2,3,13) 60.0 estimate D2E/DX2 ! ! D20 D(2,3,4,5) -30.0 estimate D2E/DX2 ! ! D21 D(2,3,4,11) 150.0 estimate D2E/DX2 ! ! D22 D(7,3,4,5) -150.0 estimate D2E/DX2 ! ! D23 D(7,3,4,11) 30.0 estimate D2E/DX2 ! ! D24 D(13,3,4,5) 90.0 estimate D2E/DX2 ! ! D25 D(13,3,4,11) -90.0 estimate D2E/DX2 ! ! D26 D(3,4,5,14) -179.9999 estimate D2E/DX2 ! ! D27 D(3,4,5,15) -0.0001 estimate D2E/DX2 ! ! D28 D(11,4,5,14) 0.0001 estimate D2E/DX2 ! ! D29 D(11,4,5,15) 179.9999 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 -2.461917 -0.361431 0.271926 2 6 0 -0.928752 -0.216551 0.276082 3 6 0 -0.548413 1.226015 -0.105948 4 6 0 -1.159323 2.205125 0.913725 5 6 0 -2.321137 1.895088 1.538731 6 6 0 -3.244114 0.704995 0.567679 7 1 0 0.516837 1.326678 -0.103060 8 1 0 -0.552226 -0.437898 1.252880 9 1 0 -0.504289 -0.896842 -0.432392 10 1 0 -2.909582 -1.304092 0.035526 11 1 0 -0.666474 3.130207 1.128724 12 1 0 -4.309364 0.604331 0.564794 13 1 0 -0.924939 1.447363 -1.082745 14 1 0 -2.745600 2.575380 2.247204 15 1 0 -2.813986 0.970008 1.323731 16 1 0 -2.796448 1.647657 0.804079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.514809 1.540000 0.000000 4 C 2.948875 2.514809 1.540000 0.000000 5 C 2.591620 2.827019 2.509019 1.355200 0.000000 6 C 1.355200 2.509019 2.827019 2.591620 1.791968 7 H 3.444314 2.148263 1.070000 2.148263 3.327561 8 H 2.148263 1.070000 2.148263 2.732978 2.941697 9 H 2.148263 1.070000 2.148263 3.444314 3.870547 10 H 1.070000 2.272510 3.463607 4.018613 3.583385 11 H 4.018613 3.463607 2.272510 1.070000 2.105120 12 H 2.105120 3.490808 3.870547 3.550642 2.562744 13 H 2.732978 2.148263 1.070000 2.148263 3.003658 14 H 3.550642 3.870547 3.490808 2.105120 1.070000 15 H 1.732909 2.461624 2.691159 2.105120 1.070000 16 H 2.105120 2.691159 2.461624 1.732909 0.909317 6 7 8 9 10 6 C 0.000000 7 H 3.870547 0.000000 8 H 3.003658 2.468846 0.000000 9 H 3.327561 2.468846 1.747303 0.000000 10 H 2.105120 4.322095 2.790944 2.483995 0.000000 11 H 3.583385 2.483995 3.572092 4.322095 5.088185 12 H 1.070000 4.925448 3.959266 4.210285 2.425200 13 H 2.941697 1.747303 3.024610 2.468846 3.572092 14 H 2.562744 4.210284 3.857384 4.925447 4.468637 15 H 0.909316 3.641061 2.665103 3.450187 2.615366 16 H 1.070000 3.450187 3.096368 3.641061 3.052261 11 12 13 14 15 11 H 0.000000 12 H 4.468637 0.000000 13 H 2.790944 3.857385 0.000000 14 H 2.425200 3.026697 3.959267 0.000000 15 H 3.052261 1.716351 3.096367 1.853294 0.000000 16 H 2.615366 1.853294 2.665102 1.716352 0.854139 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.474430 -0.040809 0.004698 2 6 0 0.668987 1.216595 0.381255 3 6 0 -0.668988 1.216595 -0.381255 4 6 0 -1.474430 -0.040810 -0.004698 5 6 0 -0.828512 -1.180887 0.341108 6 6 0 0.828513 -1.180886 -0.341108 7 1 0 -1.228614 2.090246 -0.119621 8 1 0 0.479368 1.216595 1.434320 9 1 0 1.228613 2.090247 0.119621 10 1 0 2.544041 -0.014311 0.016095 11 1 0 -2.544041 -0.014312 -0.016095 12 1 0 1.388139 -2.054538 -0.602740 13 1 0 -0.479369 1.216595 -1.434320 14 1 0 -1.388137 -2.054539 0.602741 15 1 0 0.241099 -1.207385 0.352504 16 1 0 -0.241098 -1.207384 -0.352506 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8731382 4.5373043 2.6292969 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 243.2857655497 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= 4.57D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724934. 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) = -231.009838373 A.U. after 16 cycles NFock= 16 Conv=0.57D-08 -V/T= 1.9921 ********************************************************************** 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 -- -11.18653 -11.18526 -11.15849 -11.15833 -11.15564 Alpha occ. eigenvalues -- -11.15549 -1.34979 -1.05997 -1.02743 -0.87233 Alpha occ. eigenvalues -- -0.85747 -0.71851 -0.69770 -0.64903 -0.63376 Alpha occ. eigenvalues -- -0.59606 -0.56357 -0.54261 -0.50728 -0.47484 Alpha occ. eigenvalues -- -0.46132 -0.34354 -0.17398 Alpha virt. eigenvalues -- 0.13213 0.13346 0.26653 0.31142 0.31955 Alpha virt. eigenvalues -- 0.34569 0.34881 0.36352 0.38634 0.40039 Alpha virt. eigenvalues -- 0.40565 0.45173 0.45474 0.50355 0.53253 Alpha virt. eigenvalues -- 0.54805 0.65605 0.85052 0.86573 0.89097 Alpha virt. eigenvalues -- 0.93940 0.98232 1.02345 1.02797 1.05461 Alpha virt. eigenvalues -- 1.05635 1.07861 1.15385 1.15972 1.18150 Alpha virt. eigenvalues -- 1.21545 1.29059 1.30634 1.31128 1.34095 Alpha virt. eigenvalues -- 1.38706 1.39279 1.43418 1.43899 1.45529 Alpha virt. eigenvalues -- 1.53896 1.57538 1.66713 1.69130 1.74944 Alpha virt. eigenvalues -- 1.93982 1.98864 1.99296 2.35162 2.37751 Alpha virt. eigenvalues -- 2.63400 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.484744 0.309623 -0.103940 0.023437 -0.108051 0.526017 2 C 0.309623 5.473727 0.210389 -0.103940 0.030684 -0.131918 3 C -0.103940 0.210389 5.473727 0.309623 -0.131918 0.030684 4 C 0.023437 -0.103940 0.309623 5.484744 0.526017 -0.108051 5 C -0.108051 0.030684 -0.131918 0.526017 6.670529 -0.797758 6 C 0.526017 -0.131918 0.030684 -0.108051 -0.797758 6.670531 7 H 0.004551 -0.033481 0.377189 -0.040888 0.004917 -0.001362 8 H -0.057976 0.391505 -0.054040 -0.007446 0.011675 -0.004262 9 H -0.040888 0.377190 -0.033481 0.004551 -0.001362 0.004917 10 H 0.412172 -0.025382 0.002461 -0.000165 -0.000621 -0.041535 11 H -0.000165 0.002461 -0.025382 0.412172 -0.041535 -0.000621 12 H -0.028927 0.002787 -0.000568 0.002212 0.025018 0.337460 13 H -0.007446 -0.054040 0.391505 -0.057976 -0.004262 0.011675 14 H 0.002212 -0.000568 0.002787 -0.028927 0.337460 0.025018 15 H -0.146138 0.020809 -0.013654 -0.005553 0.656749 -0.481886 16 H -0.005553 -0.013654 0.020809 -0.146138 -0.481884 0.656749 7 8 9 10 11 12 1 C 0.004551 -0.057976 -0.040888 0.412172 -0.000165 -0.028927 2 C -0.033481 0.391505 0.377190 -0.025382 0.002461 0.002787 3 C 0.377189 -0.054040 -0.033481 0.002461 -0.025382 -0.000568 4 C -0.040888 -0.007446 0.004551 -0.000165 0.412172 0.002212 5 C 0.004917 0.011675 -0.001362 -0.000621 -0.041535 0.025018 6 C -0.001362 -0.004262 0.004917 -0.041535 -0.000621 0.337460 7 H 0.502183 0.000467 -0.003746 -0.000044 -0.000976 0.000008 8 H 0.000467 0.503203 -0.025563 0.000319 0.000196 0.000050 9 H -0.003746 -0.025563 0.502183 -0.000976 -0.000044 -0.000079 10 H -0.000044 0.000319 -0.000976 0.422575 0.000000 -0.003487 11 H -0.000976 0.000196 -0.000044 0.000000 0.422575 0.000002 12 H 0.000008 0.000050 -0.000079 -0.003487 0.000002 0.400725 13 H -0.025563 0.002980 0.000467 0.000196 0.000319 -0.000124 14 H -0.000079 -0.000124 0.000008 0.000002 -0.003487 -0.001514 15 H 0.000388 0.004336 -0.000690 -0.002575 0.002209 0.021145 16 H -0.000690 -0.000915 0.000388 0.002209 -0.002575 -0.033573 13 14 15 16 1 C -0.007446 0.002212 -0.146138 -0.005553 2 C -0.054040 -0.000568 0.020809 -0.013654 3 C 0.391505 0.002787 -0.013654 0.020809 4 C -0.057976 -0.028927 -0.005553 -0.146138 5 C -0.004262 0.337460 0.656749 -0.481884 6 C 0.011675 0.025018 -0.481886 0.656749 7 H -0.025563 -0.000079 0.000388 -0.000690 8 H 0.002980 -0.000124 0.004336 -0.000915 9 H 0.000467 0.000008 -0.000690 0.000388 10 H 0.000196 0.000002 -0.002575 0.002209 11 H 0.000319 -0.003487 0.002209 -0.002575 12 H -0.000124 -0.001514 0.021145 -0.033573 13 H 0.503203 0.000050 -0.000915 0.004336 14 H 0.000050 0.400725 -0.033573 0.021145 15 H -0.000915 -0.033573 0.989375 -0.459111 16 H 0.004336 0.021145 -0.459111 0.989373 Mulliken charges: 1 1 C -0.263672 2 C -0.456191 3 C -0.456191 4 C -0.263672 5 C -0.695658 6 C -0.695659 7 H 0.217125 8 H 0.235596 9 H 0.217125 10 H 0.234849 11 H 0.234850 12 H 0.278866 13 H 0.235596 14 H 0.278866 15 H 0.449084 16 H 0.449083 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028822 2 C -0.003469 3 C -0.003469 4 C -0.028822 5 C 0.032291 6 C 0.032291 Electronic spatial extent (au): = 535.4756 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.9279 Z= 0.0000 Tot= 0.9279 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.8401 YY= -34.6378 ZZ= -42.9382 XY= 0.0000 XZ= 0.0321 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6320 YY= 3.8342 ZZ= -4.4662 XY= 0.0000 XZ= 0.0321 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -7.1372 ZZZ= 0.0000 XYY= 0.0000 XXY= -2.3098 XXZ= 0.0000 XZZ= 0.0000 YZZ= 2.3443 YYZ= 0.0000 XYZ= 1.9979 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -306.2872 YYYY= -294.5710 ZZZZ= -82.1808 XXXY= 0.0000 XXXZ= -3.0039 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 1.9643 ZZZY= 0.0000 XXYY= -99.2796 XXZZ= -77.8033 YYZZ= -68.8507 XXYZ= 0.0000 YYXZ= -5.9512 ZZXY= 0.0000 N-N= 2.432857655497D+02 E-N=-1.024390560420D+03 KE= 2.328571936083D+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 0.023771982 -0.010846318 -0.032275776 2 6 -0.034744736 -0.002852895 -0.014712743 3 6 -0.004022057 0.017936530 0.033074186 4 6 0.039146438 -0.013634541 0.002475140 5 6 0.265660202 0.191351082 0.357373383 6 6 -0.233761754 -0.203763241 -0.372483223 7 1 0.011331877 0.005383692 -0.003816394 8 1 0.005707396 -0.000938335 0.011364063 9 1 0.004724782 -0.011631117 -0.003788659 10 1 -0.000953785 -0.002648775 0.010741019 11 1 -0.006330468 0.005482980 -0.007290916 12 1 -0.003510106 0.007673579 0.011628266 13 1 -0.004704243 0.000548029 -0.011839193 14 1 -0.013940265 -0.000883848 -0.003363169 15 1 0.150577147 -0.027823283 0.411028398 16 1 -0.198952409 0.046646461 -0.388114382 ------------------------------------------------------------------- Cartesian Forces: Max 0.411028398 RMS 0.134027194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 1.127894051 RMS 0.434912481 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=-3.52775136D+00 EMin= 2.36824057D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.411 Iteration 1 RMS(Cart)= 0.29431939 RMS(Int)= 0.01496902 Iteration 2 RMS(Cart)= 0.03331833 RMS(Int)= 0.00078907 Iteration 3 RMS(Cart)= 0.00049220 RMS(Int)= 0.00077606 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00077606 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.42898 0.00000 0.04627 0.04627 2.95645 R2 2.56096 -0.02927 0.00000 -0.00296 -0.00296 2.55800 R3 2.02201 0.00036 0.00000 0.00004 0.00004 2.02204 R4 2.91018 0.08227 0.00000 0.00887 0.00887 2.91905 R5 2.02201 0.01258 0.00000 0.00133 0.00133 2.02333 R6 2.02201 0.01178 0.00000 0.00124 0.00124 2.02325 R7 2.91018 0.42898 0.00000 0.04627 0.04627 2.95645 R8 2.02201 0.01178 0.00000 0.00124 0.00124 2.02325 R9 2.02201 0.01258 0.00000 0.00133 0.00133 2.02333 R10 2.56096 -0.02927 0.00000 -0.00296 -0.00296 2.55800 R11 2.02201 0.00036 0.00000 0.00004 0.00004 2.02204 R12 2.02201 0.00274 0.00000 0.00029 0.00029 2.02230 R13 2.02201 -0.12789 0.00000 -0.01349 -0.01349 2.00852 R14 2.02201 0.00274 0.00000 0.00029 0.00029 2.02230 R15 2.02201 -0.12789 0.00000 -0.01349 -0.01349 2.00852 A1 2.09440 1.10515 0.00000 0.12128 0.12112 2.21551 A2 2.09440 -0.55142 0.00000 -0.06051 -0.06068 2.03372 A3 2.09440 -0.55373 0.00000 -0.06077 -0.06093 2.03346 A4 1.91063 0.67213 0.00000 0.07388 0.07378 1.98441 A5 1.91063 0.39322 0.00000 0.04535 0.04623 1.95686 A6 1.91063 -0.79359 0.00000 -0.08917 -0.08897 1.82166 A7 1.91063 -0.53486 0.00000 -0.05929 -0.06081 1.84982 A8 1.91063 0.17545 0.00000 0.02000 0.02138 1.93202 A9 1.91063 0.08765 0.00000 0.00923 0.00979 1.92042 A10 1.91063 0.67213 0.00000 0.07388 0.07378 1.98441 A11 1.91063 0.17545 0.00000 0.02000 0.02138 1.93202 A12 1.91063 -0.53486 0.00000 -0.05929 -0.06081 1.84982 A13 1.91063 -0.79359 0.00000 -0.08917 -0.08897 1.82166 A14 1.91063 0.39322 0.00000 0.04535 0.04623 1.95686 A15 1.91063 0.08765 0.00000 0.00923 0.00979 1.92042 A16 2.09440 1.10515 0.00000 0.12128 0.12112 2.21551 A17 2.09440 -0.55142 0.00000 -0.06051 -0.06068 2.03372 A18 2.09440 -0.55373 0.00000 -0.06077 -0.06093 2.03346 A19 2.09440 -0.08742 0.00000 -0.00975 -0.00996 2.08443 A20 2.09440 0.19639 0.00000 0.02190 0.02169 2.11608 A21 2.09440 -0.10897 0.00000 -0.01215 -0.01237 2.08203 A22 2.09440 -0.08742 0.00000 -0.00975 -0.00996 2.08443 A23 2.09440 0.19638 0.00000 0.02190 0.02169 2.11608 A24 2.09440 -0.10897 0.00000 -0.01215 -0.01237 2.08203 D1 -0.52360 0.57328 0.00000 0.06609 0.06421 -0.45939 D2 1.57080 0.57060 0.00000 0.06649 0.06779 1.63858 D3 -2.61799 0.43277 0.00000 0.05096 0.05155 -2.56644 D4 2.61799 0.27165 0.00000 0.03105 0.02916 2.64716 D5 -1.57080 0.26898 0.00000 0.03145 0.03274 -1.53805 D6 0.52360 0.13115 0.00000 0.01592 0.01651 0.54011 D7 -3.14159 -0.14273 0.00000 -0.01659 -0.01658 3.12501 D8 0.00000 0.19192 0.00000 0.02213 0.02213 0.02213 D9 0.00000 0.15890 0.00000 0.01846 0.01846 0.01846 D10 -3.14159 0.49354 0.00000 0.05718 0.05717 -3.08442 D11 1.04720 1.12789 0.00000 0.12976 0.12796 1.17516 D12 3.14159 0.67499 0.00000 0.07804 0.07746 -3.06414 D13 -1.04720 0.56224 0.00000 0.06528 0.06497 -0.98223 D14 -1.04720 0.56224 0.00000 0.06528 0.06497 -0.98223 D15 1.04720 0.10933 0.00000 0.01357 0.01446 1.06166 D16 3.14159 -0.00341 0.00000 0.00080 0.00197 -3.13962 D17 3.14159 0.67499 0.00000 0.07804 0.07746 -3.06414 D18 -1.04720 0.22208 0.00000 0.02633 0.02695 -1.02025 D19 1.04720 0.10933 0.00000 0.01357 0.01446 1.06166 D20 -0.52360 0.57328 0.00000 0.06609 0.06421 -0.45939 D21 2.61799 0.27165 0.00000 0.03105 0.02916 2.64716 D22 -2.61799 0.43277 0.00000 0.05096 0.05155 -2.56644 D23 0.52360 0.13115 0.00000 0.01592 0.01651 0.54011 D24 1.57080 0.57060 0.00000 0.06649 0.06779 1.63858 D25 -1.57080 0.26898 0.00000 0.03145 0.03274 -1.53805 D26 -3.14159 -0.14273 0.00000 -0.01659 -0.01658 3.12501 D27 0.00000 0.19192 0.00000 0.02213 0.02213 0.02213 D28 0.00000 0.15890 0.00000 0.01846 0.01846 0.01846 D29 3.14159 0.49355 0.00000 0.05718 0.05717 -3.08442 Item Value Threshold Converged? Maximum Force 1.127894 0.000450 NO RMS Force 0.434912 0.000300 NO Maximum Displacement 0.895857 0.001800 NO RMS Displacement 0.318617 0.001200 NO Predicted change in Energy=-1.440699D+00 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.507890 -0.464628 0.160401 2 6 0 -0.966617 -0.213616 0.255729 3 6 0 -0.553241 1.239691 -0.065373 4 6 0 -1.045020 2.281736 0.992886 5 6 0 -2.123901 2.171298 1.802912 6 6 0 -3.492755 0.448787 0.327846 7 1 0 0.512739 1.339571 -0.061284 8 1 0 -0.584371 -0.419535 1.234446 9 1 0 -0.542207 -0.893387 -0.454268 10 1 0 -2.815515 -1.457542 -0.093434 11 1 0 -0.448193 3.162125 1.109743 12 1 0 -4.513770 0.146899 0.220055 13 1 0 -0.937220 1.446285 -1.043270 14 1 0 -2.342235 2.955400 2.497708 15 1 0 -2.739016 1.304667 1.786705 16 1 0 -3.270516 1.468281 0.530133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.564487 0.000000 3 C 2.603138 1.544696 0.000000 4 C 3.221108 2.603138 1.564487 0.000000 5 C 3.129440 3.069348 2.612538 1.353634 0.000000 6 C 1.353634 2.612538 3.069347 3.129439 2.648891 7 H 3.525405 2.168267 1.070657 2.103702 3.334497 8 H 2.203527 1.070702 2.107968 2.750894 3.066875 9 H 2.103702 1.070657 2.168267 3.525405 4.121760 10 H 1.070020 2.255591 3.520473 4.277493 4.152461 11 H 4.277493 3.520473 2.255591 1.070020 2.066451 12 H 2.097875 3.565605 4.118429 4.145725 3.509288 13 H 2.750894 2.107968 1.070702 2.203527 3.167745 14 H 4.145725 4.118429 3.565605 2.097875 1.070153 15 H 2.414267 2.791141 2.865663 2.110553 1.062863 16 H 2.110553 2.865663 2.791140 2.414267 1.851736 6 7 8 9 10 6 C 0.000000 7 H 4.121760 0.000000 8 H 3.167745 2.444795 0.000000 9 H 3.334496 2.500690 1.754442 0.000000 10 H 2.066452 4.347660 2.796198 2.369894 0.000000 11 H 4.152461 2.369894 3.586417 4.347660 5.328524 12 H 1.070153 5.173724 4.097562 4.160555 2.357239 13 H 3.066875 1.754442 2.965430 2.444795 3.586417 14 H 3.509289 4.160555 4.009502 5.173724 5.139267 15 H 1.851735 3.740346 2.814313 3.831366 3.342240 16 H 1.062863 3.831365 3.357868 3.740346 3.025938 11 12 13 14 15 11 H 0.000000 12 H 5.139266 0.000000 13 H 2.796198 4.009502 0.000000 14 H 2.357239 4.217932 4.097563 0.000000 15 H 3.025938 2.635256 3.357868 1.840620 0.000000 16 H 3.342239 1.840620 2.814311 2.635257 1.374131 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.606456 0.002548 0.114821 2 6 0 0.643069 1.194843 0.427767 3 6 0 -0.643068 1.194843 -0.427766 4 6 0 -1.606456 0.002548 -0.114821 5 6 0 -1.266591 -1.207748 0.387174 6 6 0 1.266591 -1.207749 -0.387174 7 1 0 -1.228981 2.068891 -0.230147 8 1 0 0.318527 1.193827 1.448097 9 1 0 1.228982 2.068891 0.230147 10 1 0 2.648635 0.172152 0.288140 11 1 0 -2.648635 0.172153 -0.288140 12 1 0 2.030508 -1.934573 -0.569886 13 1 0 -0.318527 1.193827 -1.448097 14 1 0 -2.030510 -1.934572 0.569887 15 1 0 -0.259339 -1.438153 0.636240 16 1 0 0.259338 -1.438152 -0.636241 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7311212 3.3585303 2.2093628 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 226.8094253914 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= 9.27D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\gauche 1 t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998910 0.000000 0.046686 0.000000 Ang= 5.35 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724208. 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) = -231.627572173 A.U. after 13 cycles NFock= 13 Conv=0.37D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014307937 0.035107060 0.008466731 2 6 -0.029990818 0.009631041 -0.002066475 3 6 -0.017634177 0.008899222 0.024623471 4 6 -0.032180808 -0.017018908 0.013552155 5 6 0.059079119 0.013673510 0.001965619 6 6 0.017721240 -0.043555429 -0.038341267 7 1 0.010467947 -0.004586627 -0.006100356 8 1 -0.001836424 -0.010992873 0.009842074 9 1 0.011545093 -0.003978347 -0.004325872 10 1 0.004219573 -0.006618621 0.003078837 11 1 0.003538618 0.003599989 -0.006753355 12 1 -0.003631815 -0.000417777 -0.000955760 13 1 -0.001392173 0.012249076 -0.008312897 14 1 -0.000753652 0.002124125 0.003032838 15 1 0.019046369 0.013922637 0.035810215 16 1 -0.023890155 -0.012038078 -0.033515960 ------------------------------------------------------------------- Cartesian Forces: Max 0.059079119 RMS 0.018819106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.130216606 RMS 0.047380305 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= -6.18D-01 DEPred=-1.44D+00 R= 4.29D-01 Trust test= 4.29D-01 RLast= 4.05D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Linear search step of 0.368 exceeds DXMaxT= 0.300 but not scaled. Quartic linear search produced a step of 1.22344. Iteration 1 RMS(Cart)= 0.34560057 RMS(Int)= 0.02039786 Iteration 2 RMS(Cart)= 0.04638839 RMS(Int)= 0.00208874 Iteration 3 RMS(Cart)= 0.00113287 RMS(Int)= 0.00205892 Iteration 4 RMS(Cart)= 0.00000076 RMS(Int)= 0.00205892 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95645 0.02774 0.05661 0.00000 0.05661 3.01306 R2 2.55800 -0.03967 -0.00362 0.00000 -0.00362 2.55438 R3 2.02204 0.00420 0.00005 0.00000 0.00005 2.02209 R4 2.91905 0.02965 0.01086 0.00000 0.01086 2.92991 R5 2.02333 0.01046 0.00162 0.00000 0.00162 2.02496 R6 2.02325 0.00997 0.00152 0.00000 0.00152 2.02477 R7 2.95645 0.02774 0.05661 0.00000 0.05661 3.01306 R8 2.02325 0.00997 0.00152 0.00000 0.00152 2.02477 R9 2.02333 0.01046 0.00162 0.00000 0.00162 2.02496 R10 2.55800 -0.03967 -0.00362 0.00000 -0.00362 2.55438 R11 2.02204 0.00420 0.00005 0.00000 0.00005 2.02209 R12 2.02230 0.00368 0.00035 0.00000 0.00035 2.02265 R13 2.00852 -0.02292 -0.01650 0.00000 -0.01650 1.99202 R14 2.02230 0.00368 0.00035 0.00000 0.00035 2.02265 R15 2.00852 -0.02292 -0.01650 0.00000 -0.01650 1.99202 A1 2.21551 0.13022 0.14818 0.00000 0.14784 2.36335 A2 2.03372 -0.07037 -0.07423 0.00000 -0.07458 1.95914 A3 2.03346 -0.06044 -0.07455 0.00000 -0.07490 1.95857 A4 1.98441 0.11518 0.09027 0.00000 0.08925 2.07366 A5 1.95686 0.01422 0.05656 0.00000 0.05851 2.01537 A6 1.82166 -0.08347 -0.10885 0.00000 -0.10783 1.71383 A7 1.84982 -0.05080 -0.07440 0.00000 -0.07821 1.77162 A8 1.93202 -0.00820 0.02616 0.00000 0.02984 1.96185 A9 1.92042 0.01399 0.01197 0.00000 0.01392 1.93434 A10 1.98441 0.11518 0.09027 0.00000 0.08925 2.07366 A11 1.93202 -0.00820 0.02616 0.00000 0.02984 1.96185 A12 1.84982 -0.05080 -0.07440 0.00000 -0.07821 1.77162 A13 1.82166 -0.08347 -0.10885 0.00000 -0.10783 1.71383 A14 1.95686 0.01422 0.05656 0.00000 0.05851 2.01537 A15 1.92042 0.01399 0.01197 0.00000 0.01392 1.93434 A16 2.21551 0.13022 0.14818 0.00000 0.14784 2.36335 A17 2.03372 -0.07037 -0.07423 0.00000 -0.07458 1.95914 A18 2.03346 -0.06044 -0.07455 0.00000 -0.07490 1.95857 A19 2.08443 -0.01292 -0.01219 0.00000 -0.01275 2.07168 A20 2.11608 0.02601 0.02654 0.00000 0.02598 2.14206 A21 2.08203 -0.01394 -0.01513 0.00000 -0.01569 2.06634 A22 2.08443 -0.01292 -0.01219 0.00000 -0.01275 2.07168 A23 2.11608 0.02601 0.02654 0.00000 0.02598 2.14206 A24 2.08203 -0.01394 -0.01513 0.00000 -0.01569 2.06634 D1 -0.45939 0.03272 0.07856 0.00000 0.07359 -0.38580 D2 1.63858 0.06029 0.08293 0.00000 0.08647 1.72506 D3 -2.56644 0.03372 0.06307 0.00000 0.06449 -2.50195 D4 2.64716 0.00988 0.03568 0.00000 0.03072 2.67788 D5 -1.53805 0.03745 0.04006 0.00000 0.04360 -1.49445 D6 0.54011 0.01088 0.02019 0.00000 0.02162 0.56172 D7 3.12501 -0.01189 -0.02029 0.00000 -0.02026 3.10475 D8 0.02213 0.01428 0.02708 0.00000 0.02706 0.04920 D9 0.01846 0.01112 0.02258 0.00000 0.02260 0.04106 D10 -3.08442 0.03729 0.06995 0.00000 0.06992 -3.01450 D11 1.17516 0.10558 0.15656 0.00000 0.15176 1.32692 D12 -3.06414 0.06866 0.09476 0.00000 0.09318 -2.97095 D13 -0.98223 0.05083 0.07949 0.00000 0.07867 -0.90356 D14 -0.98223 0.05083 0.07949 0.00000 0.07867 -0.90356 D15 1.06166 0.01392 0.01769 0.00000 0.02009 1.08175 D16 -3.13962 -0.00392 0.00242 0.00000 0.00558 -3.13404 D17 -3.06414 0.06866 0.09476 0.00000 0.09318 -2.97095 D18 -1.02025 0.03175 0.03297 0.00000 0.03460 -0.98565 D19 1.06166 0.01392 0.01769 0.00000 0.02009 1.08175 D20 -0.45939 0.03272 0.07856 0.00000 0.07359 -0.38580 D21 2.64716 0.00988 0.03568 0.00000 0.03072 2.67788 D22 -2.56644 0.03372 0.06307 0.00000 0.06449 -2.50195 D23 0.54011 0.01088 0.02019 0.00000 0.02162 0.56172 D24 1.63858 0.06029 0.08293 0.00000 0.08647 1.72506 D25 -1.53805 0.03745 0.04006 0.00000 0.04360 -1.49445 D26 3.12501 -0.01189 -0.02029 0.00000 -0.02026 3.10475 D27 0.02213 0.01428 0.02708 0.00000 0.02706 0.04920 D28 0.01846 0.01112 0.02258 0.00000 0.02260 0.04106 D29 -3.08442 0.03729 0.06995 0.00000 0.06992 -3.01450 Item Value Threshold Converged? Maximum Force 0.130217 0.000450 NO RMS Force 0.047380 0.000300 NO Maximum Displacement 1.036235 0.001800 NO RMS Displacement 0.379032 0.001200 NO Predicted change in Energy=-7.867601D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.588598 -0.562543 0.029234 2 6 0 -1.052374 -0.193371 0.243668 3 6 0 -0.595304 1.269179 0.007228 4 6 0 -0.935941 2.368612 1.110615 5 6 0 -1.849607 2.489165 2.099464 6 6 0 -3.752282 0.125174 0.024299 7 1 0 0.471366 1.370078 0.015285 8 1 0 -0.665674 -0.382165 1.225025 9 1 0 -0.630960 -0.873263 -0.469204 10 1 0 -2.725601 -1.591495 -0.230540 11 1 0 -0.237214 3.179006 1.104336 12 1 0 -4.659643 -0.401453 -0.187800 13 1 0 -0.988765 1.460603 -0.970927 14 1 0 -1.817420 3.356311 2.726081 15 1 0 -2.545123 1.730850 2.328394 16 1 0 -3.796589 1.171345 0.145777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.594444 0.000000 3 C 2.707196 1.550441 0.000000 4 C 3.534450 2.707196 1.594444 0.000000 5 C 3.760968 3.357909 2.727470 1.351717 0.000000 6 C 1.351717 2.727470 3.357908 3.760967 3.676266 7 H 3.619198 2.195066 1.071461 2.043852 3.314072 8 H 2.271583 1.071561 2.053026 2.766389 3.226588 9 H 2.043852 1.071461 2.195066 3.619198 4.403302 10 H 1.070045 2.231437 3.574655 4.547971 4.779966 11 H 4.547970 3.574655 2.231437 1.070045 2.016425 12 H 2.088608 3.638936 4.398625 4.819244 4.635036 13 H 2.766389 2.053026 1.071561 2.271583 3.350565 14 H 4.819244 4.398626 3.638936 2.088608 1.070340 15 H 3.247719 3.205777 3.066390 2.116410 1.054131 16 H 2.116410 3.066390 3.205776 3.247718 3.056842 6 7 8 9 10 6 C 0.000000 7 H 4.403302 0.000000 8 H 3.350565 2.413852 0.000000 9 H 3.314072 2.546062 1.764311 0.000000 10 H 2.016425 4.364853 2.797222 2.227182 0.000000 11 H 4.779965 2.227181 3.588882 4.364853 5.543613 12 H 1.070340 5.432018 4.236537 4.065966 2.271243 13 H 3.226588 1.764311 2.884855 2.413852 3.588882 14 H 4.635036 4.065966 4.189975 5.432019 5.834997 15 H 3.056842 3.818355 3.035554 4.274574 4.197464 16 H 1.054131 4.274572 3.657978 3.818355 2.986958 11 12 13 14 15 11 H 0.000000 12 H 5.834996 0.000000 13 H 2.797222 4.189974 0.000000 14 H 2.271243 5.539832 4.236537 0.000000 15 H 2.986958 3.917800 3.657978 1.824782 0.000000 16 H 4.197462 1.824782 3.035552 3.917800 2.577408 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.754769 0.029982 0.209447 2 6 0 0.627641 1.130678 0.455011 3 6 0 -0.627640 1.130678 -0.455011 4 6 0 -1.754769 0.029983 -0.209447 5 6 0 -1.799589 -1.188292 0.374453 6 6 0 1.799588 -1.188292 -0.374453 7 1 0 -1.233370 2.003374 -0.315285 8 1 0 0.184396 1.126713 1.430593 9 1 0 1.233371 2.003374 0.315285 10 1 0 2.720101 0.359408 0.532879 11 1 0 -2.720101 0.359409 -0.532879 12 1 0 2.737667 -1.701544 -0.421435 13 1 0 -0.184395 1.126713 -1.430592 14 1 0 -2.737669 -1.701542 0.421436 15 1 0 -0.966338 -1.622166 0.852614 16 1 0 0.966336 -1.622165 -0.852615 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9186203 2.3813287 1.7873177 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3047416701 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= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\gauche 1 t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999174 0.000000 0.040642 0.000000 Ang= 4.66 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723195. 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) = -231.652175995 A.U. after 12 cycles NFock= 12 Conv=0.59D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.016982340 0.023418702 0.008812223 2 6 -0.031270843 0.011856184 0.007221157 3 6 -0.025868826 0.010376113 0.019842366 4 6 -0.027020810 -0.006297651 0.012029408 5 6 0.036705823 -0.014064493 -0.036951828 6 6 0.050055787 -0.019693127 -0.004141840 7 1 0.010391837 -0.014114142 -0.011416195 8 1 -0.009976813 -0.022079610 0.010436216 9 1 0.020560080 0.002071172 -0.003243833 10 1 0.007807868 -0.008928897 0.004966216 11 1 0.005174137 0.003877744 -0.011114941 12 1 -0.002606737 0.001245227 -0.000597649 13 1 0.000775938 0.025659552 -0.006078338 14 1 -0.001475759 0.000343235 0.002531225 15 1 -0.013719666 -0.007863466 0.001120977 16 1 -0.002549675 0.014193457 0.006584837 ------------------------------------------------------------------- Cartesian Forces: Max 0.050055787 RMS 0.016525853 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 0.040824876 RMS 0.014947947 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00319 0.01221 0.01273 Eigenvalues --- 0.02681 0.02692 0.02705 0.02778 0.03436 Eigenvalues --- 0.03848 0.05218 0.05238 0.09948 0.09951 Eigenvalues --- 0.13223 0.14311 0.15973 0.15983 0.15997 Eigenvalues --- 0.16000 0.16000 0.16126 0.21607 0.22009 Eigenvalues --- 0.22052 0.28015 0.28462 0.28519 0.36929 Eigenvalues --- 0.37226 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.53885 Eigenvalues --- 0.53930 1.00333 RFO step: Lambda=-3.28538763D-02 EMin= 2.36434007D-03 Quartic linear search produced a step of -0.49824. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.884 Iteration 1 RMS(Cart)= 0.15333898 RMS(Int)= 0.00905965 Iteration 2 RMS(Cart)= 0.01103092 RMS(Int)= 0.00165282 Iteration 3 RMS(Cart)= 0.00008842 RMS(Int)= 0.00165215 Iteration 4 RMS(Cart)= 0.00000043 RMS(Int)= 0.00165215 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.01306 -0.03889 -0.02821 -0.07365 -0.10186 2.91120 R2 2.55438 -0.04082 0.00180 -0.05985 -0.05805 2.49633 R3 2.02209 0.00638 -0.00002 0.01153 0.01150 2.03359 R4 2.92991 -0.00182 -0.00541 0.02733 0.02192 2.95183 R5 2.02496 0.00985 -0.00081 0.02079 0.01998 2.04494 R6 2.02477 0.00893 -0.00076 0.01934 0.01859 2.04336 R7 3.01306 -0.03889 -0.02821 -0.07365 -0.10186 2.91120 R8 2.02477 0.00893 -0.00076 0.01934 0.01859 2.04336 R9 2.02496 0.00985 -0.00081 0.02079 0.01998 2.04494 R10 2.55438 -0.04082 0.00180 -0.05985 -0.05805 2.49633 R11 2.02209 0.00638 -0.00002 0.01153 0.01150 2.03359 R12 2.02265 0.00172 -0.00018 0.00557 0.00540 2.02805 R13 1.99202 0.01495 0.00822 0.00549 0.01371 2.00573 R14 2.02265 0.00172 -0.00018 0.00557 0.00540 2.02805 R15 1.99202 0.01495 0.00822 0.00549 0.01371 2.00573 A1 2.36335 -0.02772 -0.07366 -0.00355 -0.07759 2.28576 A2 1.95914 0.00434 0.03716 -0.03069 0.00607 1.96521 A3 1.95857 0.02340 0.03732 0.03666 0.07359 2.03216 A4 2.07366 -0.02440 -0.04447 0.05641 0.01138 2.08504 A5 2.01537 -0.01324 -0.02915 -0.07334 -0.10492 1.91045 A6 1.71383 0.02356 0.05373 0.02814 0.08195 1.79578 A7 1.77162 0.02929 0.03897 0.10305 0.14525 1.91687 A8 1.96185 -0.01022 -0.01487 -0.09910 -0.11319 1.84866 A9 1.93434 -0.00816 -0.00693 -0.03639 -0.03940 1.89494 A10 2.07366 -0.02440 -0.04447 0.05641 0.01138 2.08504 A11 1.96185 -0.01022 -0.01487 -0.09910 -0.11319 1.84866 A12 1.77162 0.02929 0.03897 0.10305 0.14525 1.91687 A13 1.71383 0.02356 0.05373 0.02814 0.08195 1.79578 A14 2.01537 -0.01324 -0.02915 -0.07334 -0.10492 1.91045 A15 1.93434 -0.00816 -0.00693 -0.03639 -0.03940 1.89494 A16 2.36335 -0.02772 -0.07366 -0.00355 -0.07759 2.28576 A17 1.95914 0.00434 0.03716 -0.03069 0.00607 1.96521 A18 1.95857 0.02340 0.03732 0.03666 0.07359 2.03216 A19 2.07168 0.00223 0.00635 -0.00418 0.00153 2.07321 A20 2.14206 0.00059 -0.01294 0.02088 0.00730 2.14936 A21 2.06634 -0.00252 0.00782 -0.01294 -0.00577 2.06057 A22 2.07168 0.00223 0.00635 -0.00418 0.00153 2.07321 A23 2.14206 0.00059 -0.01294 0.02088 0.00730 2.14936 A24 2.06634 -0.00252 0.00782 -0.01294 -0.00577 2.06057 D1 -0.38580 -0.00539 -0.03667 -0.09931 -0.13287 -0.51867 D2 1.72506 0.00305 -0.04309 0.03148 -0.01331 1.71175 D3 -2.50195 0.00240 -0.03213 -0.02463 -0.05707 -2.55903 D4 2.67788 -0.00379 -0.01530 -0.05393 -0.06686 2.61102 D5 -1.49445 0.00464 -0.02172 0.07686 0.05271 -1.44174 D6 0.56172 0.00399 -0.01077 0.02075 0.00894 0.57067 D7 3.10475 0.00013 0.01009 0.01067 0.02130 3.12605 D8 0.04920 -0.00382 -0.01348 -0.04058 -0.05354 -0.00434 D9 0.04106 -0.00086 -0.01126 -0.03255 -0.04433 -0.00327 D10 -3.01450 -0.00480 -0.03484 -0.08380 -0.11916 -3.13366 D11 1.32692 -0.01023 -0.07561 0.09604 0.02399 1.35091 D12 -2.97095 -0.00368 -0.04643 0.09513 0.05132 -2.91964 D13 -0.90356 -0.00094 -0.03920 0.06703 0.02701 -0.87655 D14 -0.90356 -0.00094 -0.03920 0.06703 0.02701 -0.87655 D15 1.08175 0.00562 -0.01001 0.06613 0.05434 1.13609 D16 -3.13404 0.00836 -0.00278 0.03803 0.03003 -3.10401 D17 -2.97095 -0.00368 -0.04643 0.09513 0.05132 -2.91964 D18 -0.98565 0.00288 -0.01724 0.09423 0.07864 -0.90700 D19 1.08175 0.00562 -0.01001 0.06613 0.05434 1.13609 D20 -0.38580 -0.00539 -0.03667 -0.09931 -0.13287 -0.51867 D21 2.67788 -0.00379 -0.01530 -0.05393 -0.06686 2.61102 D22 -2.50195 0.00240 -0.03213 -0.02463 -0.05707 -2.55903 D23 0.56172 0.00399 -0.01077 0.02075 0.00894 0.57067 D24 1.72506 0.00305 -0.04309 0.03148 -0.01331 1.71175 D25 -1.49445 0.00464 -0.02172 0.07686 0.05271 -1.44174 D26 3.10475 0.00013 0.01009 0.01068 0.02130 3.12605 D27 0.04920 -0.00382 -0.01348 -0.04058 -0.05354 -0.00434 D28 0.04106 -0.00086 -0.01126 -0.03254 -0.04433 -0.00327 D29 -3.01450 -0.00480 -0.03484 -0.08380 -0.11916 -3.13366 Item Value Threshold Converged? Maximum Force 0.040825 0.000450 NO RMS Force 0.014948 0.000300 NO Maximum Displacement 0.609764 0.001800 NO RMS Displacement 0.154977 0.001200 NO Predicted change in Energy=-7.164420D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.558947 -0.562423 0.031888 2 6 0 -1.080878 -0.189003 0.253569 3 6 0 -0.617526 1.284548 0.021352 4 6 0 -0.924380 2.352458 1.088442 5 6 0 -1.919162 2.453302 1.951739 6 6 0 -3.661841 0.152911 0.162133 7 1 0 0.463382 1.257451 0.011035 8 1 0 -0.768159 -0.521845 1.234608 9 1 0 -0.567950 -0.782047 -0.491016 10 1 0 -2.683984 -1.580775 -0.292743 11 1 0 -0.181562 3.130439 1.120469 12 1 0 -4.605508 -0.307121 -0.060607 13 1 0 -0.962860 1.630080 -0.944239 14 1 0 -1.933794 3.286195 2.628367 15 1 0 -2.704849 1.742727 2.017489 16 1 0 -3.661710 1.169136 0.468451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540543 0.000000 3 C 2.679651 1.562040 0.000000 4 C 3.504946 2.679651 1.540543 0.000000 5 C 3.631769 3.250888 2.605117 1.321000 0.000000 6 C 1.321000 2.605117 3.250888 3.631769 3.395794 7 H 3.528009 2.129740 1.081297 2.070201 3.297409 8 H 2.157568 1.082134 2.181223 2.882253 3.269645 9 H 2.070201 1.081297 2.129740 3.528009 4.273208 10 H 1.076132 2.192131 3.546686 4.524842 4.679362 11 H 4.524842 3.546686 2.192131 1.076132 2.041759 12 H 2.064497 3.540575 4.294663 4.684483 4.345794 13 H 2.882254 2.181223 1.082134 2.157568 3.158938 14 H 4.684483 4.294662 3.540575 2.064497 1.073196 15 H 3.045917 3.079005 2.924279 2.098802 1.061388 16 H 2.098802 2.924279 3.079005 3.045918 2.624061 6 7 8 9 10 6 C 0.000000 7 H 4.273208 0.000000 8 H 3.158938 2.485904 0.000000 9 H 3.297409 2.339926 1.756579 0.000000 10 H 2.041759 4.248968 2.669180 2.270436 0.000000 11 H 4.679362 2.270436 3.700851 4.248967 5.518589 12 H 1.073196 5.305343 4.055728 4.088114 2.316966 13 H 3.269646 1.756579 3.068560 2.485905 3.700852 14 H 4.345794 4.088114 4.219292 5.305343 5.725649 15 H 2.624061 3.781407 3.080901 4.151315 4.047625 16 H 1.061388 4.151315 3.437884 3.781407 3.016185 11 12 13 14 15 11 H 0.000000 12 H 5.725649 0.000000 13 H 2.669180 4.219293 0.000000 14 H 2.316966 5.223079 4.055729 0.000000 15 H 3.016185 3.483226 3.437884 1.830298 0.000000 16 H 4.047625 1.830298 3.080900 3.483227 1.908954 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.746810 0.052701 0.140767 2 6 0 0.653543 1.099480 0.427637 3 6 0 -0.653544 1.099480 -0.427637 4 6 0 -1.746810 0.052701 -0.140767 5 6 0 -1.664820 -1.177493 0.333512 6 6 0 1.664820 -1.177493 -0.333512 7 1 0 -1.151174 2.034195 -0.208833 8 1 0 0.403418 1.080352 1.480294 9 1 0 1.151174 2.034195 0.208833 10 1 0 2.735115 0.415002 0.364490 11 1 0 -2.735115 0.415003 -0.364489 12 1 0 2.568636 -1.739493 -0.471432 13 1 0 -0.403418 1.080352 -1.480294 14 1 0 -2.568636 -1.739493 0.471433 15 1 0 -0.745404 -1.638187 0.596153 16 1 0 0.745404 -1.638186 -0.596155 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1373868 2.5788587 1.8899564 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 219.7611253962 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= 9.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\gauche 1 t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999894 0.000000 -0.014592 0.000000 Ang= -1.67 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723759. 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. DSYEVD-2 returned Info= 2924 IAlg= 4 N= 74 NDim= 74 NE2= 3574888 trying DSYEV. SCF Done: E(RHF) = -231.675000998 A.U. after 12 cycles NFock= 12 Conv=0.64D-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 0.001782322 0.006333536 0.002576263 2 6 -0.016598978 0.007339597 -0.007585417 3 6 -0.006460893 0.001632691 0.018507448 4 6 -0.004547686 -0.005257561 -0.001266469 5 6 0.012593048 0.000748790 -0.005751939 6 6 0.009251536 -0.009248264 -0.004594579 7 1 0.003269102 -0.002619240 -0.007711738 8 1 0.001020549 -0.000620884 0.001406280 9 1 0.008275074 -0.001872442 0.002243964 10 1 0.001894288 -0.001868559 0.001353485 11 1 0.000984595 0.000748412 -0.002716992 12 1 -0.002293206 0.003085117 0.001162281 13 1 -0.000154014 0.000283720 -0.001816704 14 1 -0.003586028 -0.000797581 0.001622325 15 1 -0.003010660 -0.003590729 0.004478789 16 1 -0.002419048 0.005703397 -0.001906997 ------------------------------------------------------------------- Cartesian Forces: Max 0.018507448 RMS 0.005688336 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 0.009415303 RMS 0.003683962 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= -2.28D-02 DEPred=-7.16D-03 R= 3.19D+00 TightC=F SS= 1.41D+00 RLast= 5.25D-01 DXNew= 5.0454D-01 1.5761D+00 Trust test= 3.19D+00 RLast= 5.25D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00237 0.00363 0.01248 0.01251 Eigenvalues --- 0.02681 0.02682 0.02682 0.02772 0.03245 Eigenvalues --- 0.04373 0.05147 0.05258 0.10259 0.10279 Eigenvalues --- 0.13483 0.14515 0.15911 0.15999 0.16000 Eigenvalues --- 0.16000 0.16106 0.16902 0.20641 0.22000 Eigenvalues --- 0.22165 0.27781 0.28519 0.29096 0.36596 Eigenvalues --- 0.37187 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37525 0.50111 Eigenvalues --- 0.53930 0.62495 RFO step: Lambda=-1.71260443D-02 EMin= 2.34646580D-03 Quartic linear search produced a step of -0.00121. Iteration 1 RMS(Cart)= 0.31253956 RMS(Int)= 0.03569089 Iteration 2 RMS(Cart)= 0.06953013 RMS(Int)= 0.00167559 Iteration 3 RMS(Cart)= 0.00273760 RMS(Int)= 0.00107478 Iteration 4 RMS(Cart)= 0.00000583 RMS(Int)= 0.00107477 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00107477 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91120 -0.00865 0.00012 -0.03353 -0.03341 2.87780 R2 2.49633 -0.00457 0.00007 0.02182 0.02189 2.51821 R3 2.03359 0.00114 -0.00001 -0.00233 -0.00235 2.03125 R4 2.95183 -0.00942 -0.00003 -0.05108 -0.05110 2.90073 R5 2.04494 0.00176 -0.00002 -0.00599 -0.00601 2.03892 R6 2.04336 0.00341 -0.00002 -0.00095 -0.00097 2.04239 R7 2.91120 -0.00865 0.00012 -0.03353 -0.03341 2.87780 R8 2.04336 0.00341 -0.00002 -0.00095 -0.00097 2.04239 R9 2.04494 0.00176 -0.00002 -0.00599 -0.00601 2.03892 R10 2.49633 -0.00457 0.00007 0.02182 0.02189 2.51821 R11 2.03359 0.00114 -0.00001 -0.00233 -0.00235 2.03125 R12 2.02805 0.00045 -0.00001 -0.00159 -0.00159 2.02646 R13 2.00573 0.00491 -0.00002 0.02127 0.02125 2.02698 R14 2.02805 0.00045 -0.00001 -0.00159 -0.00159 2.02646 R15 2.00573 0.00491 -0.00002 0.02127 0.02125 2.02698 A1 2.28576 -0.00141 0.00009 -0.10163 -0.10175 2.18400 A2 1.96521 -0.00148 -0.00001 0.05273 0.05251 2.01773 A3 2.03216 0.00287 -0.00009 0.04854 0.04823 2.08039 A4 2.08504 -0.00552 -0.00001 -0.10156 -0.10158 1.98346 A5 1.91045 0.00505 0.00013 0.03325 0.02969 1.94015 A6 1.79578 0.00237 -0.00010 0.07637 0.07752 1.87331 A7 1.91687 -0.00155 -0.00018 -0.01328 -0.01458 1.90229 A8 1.84866 0.00227 0.00014 0.03740 0.04032 1.88898 A9 1.89494 -0.00247 0.00005 -0.02226 -0.02340 1.87154 A10 2.08504 -0.00552 -0.00001 -0.10156 -0.10158 1.98346 A11 1.84866 0.00227 0.00014 0.03740 0.04032 1.88898 A12 1.91687 -0.00155 -0.00018 -0.01328 -0.01458 1.90229 A13 1.79578 0.00237 -0.00010 0.07637 0.07752 1.87331 A14 1.91045 0.00505 0.00013 0.03325 0.02969 1.94015 A15 1.89494 -0.00247 0.00005 -0.02226 -0.02340 1.87154 A16 2.28576 -0.00141 0.00009 -0.10163 -0.10175 2.18400 A17 1.96521 -0.00148 -0.00001 0.05273 0.05251 2.01773 A18 2.03216 0.00287 -0.00009 0.04854 0.04823 2.08039 A19 2.07321 0.00358 0.00000 0.03047 0.03016 2.10337 A20 2.14936 0.00088 -0.00001 -0.02083 -0.02114 2.12821 A21 2.06057 -0.00448 0.00001 -0.01007 -0.01037 2.05020 A22 2.07321 0.00358 0.00000 0.03047 0.03016 2.10337 A23 2.14936 0.00088 -0.00001 -0.02083 -0.02114 2.12821 A24 2.06057 -0.00448 0.00001 -0.01007 -0.01037 2.05020 D1 -0.51867 0.00520 0.00016 0.21818 0.21772 -0.30095 D2 1.71175 0.00306 0.00002 0.14190 0.14100 1.85275 D3 -2.55903 0.00355 0.00007 0.16859 0.17016 -2.38887 D4 2.61102 0.00387 0.00008 0.17994 0.17944 2.79046 D5 -1.44174 0.00173 -0.00006 0.10366 0.10271 -1.33903 D6 0.57067 0.00221 -0.00001 0.13035 0.13187 0.70254 D7 3.12605 -0.00034 -0.00003 -0.00882 -0.00886 3.11719 D8 -0.00434 0.00204 0.00006 0.03825 0.03828 0.03395 D9 -0.00327 0.00105 0.00005 0.03063 0.03072 0.02745 D10 -3.13366 0.00343 0.00014 0.07770 0.07786 -3.05580 D11 1.35091 0.00325 -0.00003 0.08841 0.09055 1.44146 D12 -2.91964 0.00481 -0.00006 0.15600 0.15690 -2.76274 D13 -0.87655 0.00237 -0.00003 0.14370 0.14379 -0.73276 D14 -0.87655 0.00237 -0.00003 0.14370 0.14378 -0.73276 D15 1.13609 0.00393 -0.00007 0.21129 0.21014 1.34623 D16 -3.10401 0.00149 -0.00004 0.19899 0.19702 -2.90699 D17 -2.91964 0.00481 -0.00006 0.15600 0.15690 -2.76274 D18 -0.90700 0.00636 -0.00009 0.22359 0.22326 -0.68374 D19 1.13609 0.00393 -0.00007 0.21129 0.21014 1.34623 D20 -0.51867 0.00520 0.00016 0.21818 0.21772 -0.30095 D21 2.61102 0.00387 0.00008 0.17994 0.17944 2.79046 D22 -2.55903 0.00355 0.00007 0.16859 0.17016 -2.38887 D23 0.57067 0.00221 -0.00001 0.13035 0.13187 0.70254 D24 1.71175 0.00306 0.00002 0.14190 0.14100 1.85275 D25 -1.44174 0.00173 -0.00006 0.10366 0.10271 -1.33903 D26 3.12605 -0.00034 -0.00003 -0.00882 -0.00886 3.11719 D27 -0.00434 0.00204 0.00006 0.03825 0.03828 0.03395 D28 -0.00327 0.00105 0.00005 0.03064 0.03072 0.02745 D29 -3.13366 0.00343 0.00014 0.07770 0.07786 -3.05580 Item Value Threshold Converged? Maximum Force 0.009415 0.000450 NO RMS Force 0.003684 0.000300 NO Maximum Displacement 1.027672 0.001800 NO RMS Displacement 0.338648 0.001200 NO Predicted change in Energy=-1.443649D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.542642 -0.498117 0.150557 2 6 0 -1.075753 -0.150839 0.366784 3 6 0 -0.714744 1.282216 -0.048244 4 6 0 -1.035068 2.324875 1.014476 5 6 0 -1.854468 2.139013 2.048794 6 6 0 -3.521536 0.387437 -0.032018 7 1 0 0.349938 1.323699 -0.229426 8 1 0 -0.787288 -0.301723 1.395453 9 1 0 -0.491328 -0.833967 -0.233114 10 1 0 -2.769296 -1.547718 0.102033 11 1 0 -0.510803 3.258679 0.922041 12 1 0 -4.528437 0.059085 -0.200180 13 1 0 -1.206804 1.512317 -0.980482 14 1 0 -2.009859 2.919597 2.767463 15 1 0 -2.339281 1.198906 2.226831 16 1 0 -3.332357 1.442572 -0.070032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522865 0.000000 3 C 2.559359 1.534999 0.000000 4 C 3.314878 2.559359 1.522865 0.000000 5 C 3.321346 2.946010 2.535871 1.332581 0.000000 6 C 1.332581 2.535871 2.946010 3.321346 3.190128 7 H 3.439537 2.135959 1.080784 2.113738 3.273290 8 H 2.160926 1.078952 2.144385 2.665624 2.742795 9 H 2.113738 1.080784 2.135959 3.439537 3.987965 10 H 1.074890 2.211210 3.500327 4.340169 4.268346 11 H 4.340169 3.500327 2.211210 1.074890 2.080543 12 H 2.092098 3.505217 4.007916 4.337375 4.066214 13 H 2.665624 2.144385 1.078952 2.160926 3.160495 14 H 4.337375 4.007916 3.505217 2.092098 1.072354 15 H 2.689266 2.622611 2.796789 2.106794 1.072634 16 H 2.106794 2.796789 2.622611 2.689266 2.675558 6 7 8 9 10 6 C 0.000000 7 H 3.987965 0.000000 8 H 3.160495 2.564276 0.000000 9 H 3.273290 2.315873 1.738708 0.000000 10 H 2.080543 4.252589 2.674657 2.410580 0.000000 11 H 4.268346 2.410580 3.602364 4.252589 5.373514 12 H 1.072354 5.039707 4.083188 4.134837 2.401609 13 H 2.742794 1.738708 3.018576 2.564276 3.602364 14 H 4.066214 4.134837 3.708638 5.039707 5.257201 15 H 2.675557 3.644265 2.313387 3.687660 3.499089 16 H 1.072634 3.687659 3.415785 3.644265 3.047700 11 12 13 14 15 11 H 0.000000 12 H 5.257201 0.000000 13 H 2.674658 3.708638 0.000000 14 H 2.401609 4.830390 4.083188 0.000000 15 H 3.047700 3.461499 3.415785 1.833461 0.000000 16 H 3.499089 1.833461 2.313387 3.461500 2.514190 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.635452 -0.005012 0.269071 2 6 0 0.560539 1.043110 0.524262 3 6 0 -0.560539 1.043110 -0.524262 4 6 0 -1.635452 -0.005012 -0.269071 5 6 0 -1.502794 -1.059632 0.534639 6 6 0 1.502794 -1.059632 -0.534639 7 1 0 -1.042558 2.010238 -0.503874 8 1 0 0.124904 0.923710 1.504111 9 1 0 1.042558 2.010238 0.503874 10 1 0 2.578866 0.169524 0.753733 11 1 0 -2.578866 0.169525 -0.753732 12 1 0 2.318199 -1.741265 -0.677583 13 1 0 -0.124904 0.923710 -1.504111 14 1 0 -2.318200 -1.741265 0.677583 15 1 0 -0.608052 -1.233008 1.100254 16 1 0 0.608052 -1.233008 -1.100255 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2137684 2.8405374 2.2430806 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 225.8665464135 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.82D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\gauche 1 t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.000000 0.004735 0.000000 Ang= 0.54 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724083. 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) = -231.682781684 A.U. after 13 cycles NFock= 13 Conv=0.30D-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 -0.010850396 0.015053032 -0.002264601 2 6 -0.008394973 -0.001215395 -0.010248475 3 6 0.003934763 0.002950807 0.012361001 4 6 -0.011879081 -0.006209291 0.013030154 5 6 0.019752411 0.003817897 -0.011183757 6 6 0.014504491 -0.017146779 -0.005041621 7 1 0.003866739 0.000856218 -0.001733646 8 1 -0.000435277 -0.002969219 0.004150094 9 1 0.002464071 -0.003319452 -0.001264872 10 1 -0.000680380 -0.000849754 0.004318889 11 1 -0.002801922 0.002204669 -0.002669530 12 1 -0.001285743 0.000909342 -0.000136229 13 1 -0.001375612 0.003673814 -0.003292392 14 1 -0.001004027 -0.000018420 0.001220735 15 1 -0.002634880 0.004186026 -0.000556664 16 1 -0.003180183 -0.001923494 0.003310913 ------------------------------------------------------------------- Cartesian Forces: Max 0.019752411 RMS 0.006917003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019187056 RMS 0.006138567 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -7.78D-03 DEPred=-1.44D-02 R= 5.39D-01 TightC=F SS= 1.41D+00 RLast= 8.28D-01 DXNew= 8.4853D-01 2.4837D+00 Trust test= 5.39D-01 RLast= 8.28D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00239 0.01017 0.01257 0.01637 Eigenvalues --- 0.02681 0.02685 0.02692 0.03615 0.03818 Eigenvalues --- 0.04545 0.05323 0.05755 0.09348 0.09492 Eigenvalues --- 0.12886 0.13173 0.14743 0.15988 0.16000 Eigenvalues --- 0.16000 0.16066 0.16798 0.20518 0.21988 Eigenvalues --- 0.22003 0.25495 0.28519 0.29092 0.36567 Eigenvalues --- 0.36633 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37240 0.37373 0.50566 Eigenvalues --- 0.53930 0.71486 RFO step: Lambda=-5.60337036D-03 EMin= 2.36824062D-03 Quartic linear search produced a step of -0.17692. Iteration 1 RMS(Cart)= 0.05039392 RMS(Int)= 0.00144389 Iteration 2 RMS(Cart)= 0.00169938 RMS(Int)= 0.00061308 Iteration 3 RMS(Cart)= 0.00000132 RMS(Int)= 0.00061308 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061308 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87780 0.00231 0.00591 -0.00760 -0.00169 2.87611 R2 2.51821 -0.01919 -0.00387 -0.02129 -0.02516 2.49305 R3 2.03125 0.00078 0.00042 0.00125 0.00166 2.03291 R4 2.90073 0.01061 0.00904 0.00403 0.01307 2.91380 R5 2.03892 0.00426 0.00106 0.00735 0.00842 2.04734 R6 2.04239 0.00413 0.00017 0.00953 0.00971 2.05209 R7 2.87780 0.00231 0.00591 -0.00760 -0.00169 2.87611 R8 2.04239 0.00413 0.00017 0.00953 0.00971 2.05209 R9 2.03892 0.00426 0.00106 0.00735 0.00842 2.04734 R10 2.51821 -0.01919 -0.00387 -0.02129 -0.02516 2.49305 R11 2.03125 0.00078 0.00042 0.00125 0.00166 2.03291 R12 2.02646 0.00095 0.00028 0.00149 0.00177 2.02823 R13 2.02698 -0.00257 -0.00376 0.00374 -0.00002 2.02697 R14 2.02646 0.00095 0.00028 0.00149 0.00177 2.02823 R15 2.02698 -0.00257 -0.00376 0.00374 -0.00002 2.02697 A1 2.18400 0.01328 0.01800 0.00701 0.02447 2.20848 A2 2.01773 -0.00683 -0.00929 -0.00436 -0.01420 2.00353 A3 2.08039 -0.00644 -0.00853 -0.00022 -0.00929 2.07110 A4 1.98346 0.01795 0.01797 0.02076 0.03830 2.02176 A5 1.94015 -0.00527 -0.00525 -0.02164 -0.02591 1.91424 A6 1.87331 -0.00747 -0.01371 0.02547 0.01053 1.88383 A7 1.90229 -0.00454 0.00258 -0.02599 -0.02284 1.87945 A8 1.88898 -0.00303 -0.00713 0.02216 0.01369 1.90266 A9 1.87154 0.00159 0.00414 -0.02096 -0.01652 1.85502 A10 1.98346 0.01795 0.01797 0.02076 0.03830 2.02176 A11 1.88898 -0.00303 -0.00713 0.02216 0.01369 1.90266 A12 1.90229 -0.00454 0.00258 -0.02599 -0.02284 1.87945 A13 1.87331 -0.00747 -0.01371 0.02547 0.01053 1.88383 A14 1.94015 -0.00527 -0.00525 -0.02164 -0.02591 1.91424 A15 1.87154 0.00159 0.00414 -0.02096 -0.01652 1.85502 A16 2.18400 0.01328 0.01800 0.00701 0.02447 2.20848 A17 2.01773 -0.00683 -0.00929 -0.00436 -0.01420 2.00353 A18 2.08039 -0.00644 -0.00853 -0.00022 -0.00929 2.07110 A19 2.10337 0.00019 -0.00534 0.01824 0.01155 2.11492 A20 2.12821 0.00233 0.00374 0.00267 0.00505 2.13327 A21 2.05020 -0.00236 0.00183 -0.01642 -0.01595 2.03425 A22 2.10337 0.00019 -0.00534 0.01824 0.01155 2.11492 A23 2.12821 0.00233 0.00374 0.00267 0.00505 2.13327 A24 2.05020 -0.00236 0.00183 -0.01642 -0.01595 2.03425 D1 -0.30095 0.00103 -0.03852 0.08393 0.04578 -0.25517 D2 1.85275 0.00440 -0.02494 0.04823 0.02340 1.87614 D3 -2.38887 -0.00100 -0.03010 0.02627 -0.00424 -2.39311 D4 2.79046 0.00122 -0.03175 0.14130 0.10988 2.90034 D5 -1.33903 0.00459 -0.01817 0.10560 0.08750 -1.25153 D6 0.70254 -0.00081 -0.02333 0.08365 0.05986 0.76239 D7 3.11719 0.00025 0.00157 0.04015 0.04173 -3.12426 D8 0.03395 -0.00303 -0.00677 -0.05280 -0.05951 -0.02557 D9 0.02745 0.00004 -0.00543 -0.01902 -0.02451 0.00293 D10 -3.05580 -0.00324 -0.01377 -0.11197 -0.12576 3.10163 D11 1.44146 0.00393 -0.01602 -0.03227 -0.04915 1.39231 D12 -2.76274 0.00361 -0.02776 0.02778 -0.00018 -2.76292 D13 -0.73276 0.00140 -0.02544 0.00106 -0.02460 -0.75737 D14 -0.73276 0.00140 -0.02544 0.00106 -0.02460 -0.75737 D15 1.34623 0.00108 -0.03718 0.06111 0.02436 1.37059 D16 -2.90699 -0.00114 -0.03486 0.03439 -0.00006 -2.90705 D17 -2.76274 0.00361 -0.02776 0.02778 -0.00018 -2.76292 D18 -0.68374 0.00329 -0.03950 0.08782 0.04878 -0.63497 D19 1.34623 0.00108 -0.03718 0.06111 0.02436 1.37059 D20 -0.30095 0.00103 -0.03852 0.08393 0.04578 -0.25517 D21 2.79046 0.00122 -0.03175 0.14130 0.10988 2.90034 D22 -2.38887 -0.00100 -0.03010 0.02627 -0.00424 -2.39311 D23 0.70254 -0.00081 -0.02333 0.08365 0.05986 0.76239 D24 1.85275 0.00440 -0.02494 0.04823 0.02340 1.87614 D25 -1.33903 0.00459 -0.01817 0.10560 0.08750 -1.25153 D26 3.11719 0.00025 0.00157 0.04015 0.04173 -3.12426 D27 0.03395 -0.00303 -0.00677 -0.05280 -0.05951 -0.02557 D28 0.02745 0.00004 -0.00543 -0.01902 -0.02451 0.00293 D29 -3.05580 -0.00324 -0.01377 -0.11197 -0.12576 3.10163 Item Value Threshold Converged? Maximum Force 0.019187 0.000450 NO RMS Force 0.006139 0.000300 NO Maximum Displacement 0.126464 0.001800 NO RMS Displacement 0.050179 0.001200 NO Predicted change in Energy=-3.424618D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.553540 -0.508263 0.110187 2 6 0 -1.086324 -0.163441 0.321795 3 6 0 -0.681434 1.285971 -0.014025 4 6 0 -1.006477 2.328136 1.046466 5 6 0 -1.818578 2.175360 2.074868 6 6 0 -3.543763 0.345775 -0.064563 7 1 0 0.387856 1.320522 -0.200167 8 1 0 -0.812528 -0.351098 1.353098 9 1 0 -0.492472 -0.845099 -0.279792 10 1 0 -2.775747 -1.560776 0.121284 11 1 0 -0.519600 3.277670 0.910012 12 1 0 -4.554156 0.006623 -0.191197 13 1 0 -1.161165 1.553754 -0.947790 14 1 0 -1.998041 2.977468 2.765063 15 1 0 -2.361049 1.265828 2.245165 16 1 0 -3.392713 1.407603 -0.049468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521973 0.000000 3 C 2.596051 1.541916 0.000000 4 C 3.363805 2.596051 1.521973 0.000000 5 C 3.406166 3.013213 2.539209 1.319265 0.000000 6 C 1.319265 2.539209 3.013213 3.406166 3.301637 7 H 3.477439 2.155875 1.085921 2.124510 3.282512 8 H 2.144913 1.083405 2.136868 2.703690 2.813553 9 H 2.124510 1.085921 2.155875 3.477439 4.052919 10 H 1.075771 2.201568 3.536725 4.371489 4.323352 11 H 4.371489 3.536725 2.201568 1.075771 2.063813 12 H 2.087679 3.509693 4.082413 4.416702 4.161953 13 H 2.703690 2.136868 1.083405 2.144913 3.155162 14 H 4.416702 4.082413 3.509693 2.087679 1.073291 15 H 2.782549 2.714238 2.815217 2.097676 1.072624 16 H 2.097676 2.815217 2.714238 2.782549 2.753208 6 7 8 9 10 6 C 0.000000 7 H 4.052919 0.000000 8 H 3.155162 2.578346 0.000000 9 H 3.282512 2.339067 1.735743 0.000000 10 H 2.063813 4.291106 2.614367 2.426191 0.000000 11 H 4.323352 2.426191 3.667437 4.291106 5.396559 12 H 1.073291 5.113696 4.063569 4.150971 2.391051 13 H 2.813553 1.735743 3.007341 2.578346 3.667437 14 H 4.161953 4.150971 3.805054 5.113697 5.309430 15 H 2.753208 3.679554 2.410011 3.784574 3.559850 16 H 1.072625 3.784574 3.423095 3.679554 3.036623 11 12 13 14 15 11 H 0.000000 12 H 5.309430 0.000000 13 H 2.614367 3.805054 0.000000 14 H 2.391050 4.909084 4.063569 0.000000 15 H 3.036623 3.511577 3.423095 1.825316 0.000000 16 H 3.559850 1.825316 2.410011 3.511576 2.519875 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.662394 -0.001532 0.255426 2 6 0 0.588675 1.049549 0.497833 3 6 0 -0.588675 1.049549 -0.497833 4 6 0 -1.662394 -0.001532 -0.255426 5 6 0 -1.564139 -1.058516 0.527894 6 6 0 1.564139 -1.058516 -0.527894 7 1 0 -1.065785 2.024909 -0.481572 8 1 0 0.178024 0.928778 1.493095 9 1 0 1.065785 2.024909 0.481571 10 1 0 2.576837 0.153685 0.800389 11 1 0 -2.576837 0.153685 -0.800388 12 1 0 2.373992 -1.756313 -0.623649 13 1 0 -0.178024 0.928777 -1.493095 14 1 0 -2.373992 -1.756313 0.623649 15 1 0 -0.666887 -1.288067 1.068974 16 1 0 0.666886 -1.288067 -1.068974 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2386923 2.7333392 2.1569218 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 224.4339893522 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.90D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\gauche 1 t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.001424 0.000000 Ang= 0.16 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723881. 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) = -231.685999134 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000115782 0.003846896 0.001309109 2 6 -0.001580374 0.000544375 0.001378708 3 6 -0.001974390 0.000838741 0.000304980 4 6 -0.003129941 -0.002584029 0.000228178 5 6 0.001740752 0.000378860 -0.002826569 6 6 0.002521909 -0.002037366 0.000807646 7 1 0.000263954 -0.000862091 0.001216101 8 1 -0.000927144 -0.003629982 0.002498320 9 1 -0.000229953 0.000848859 -0.001232205 10 1 0.000995790 -0.000886938 -0.000025034 11 1 0.000970794 0.000121765 -0.000906430 12 1 -0.000083300 -0.000174536 -0.001079346 13 1 -0.000087696 0.004024849 -0.002017653 14 1 0.000804129 -0.000105927 0.000737934 15 1 0.001515825 0.000665912 0.001446121 16 1 -0.000684573 -0.000989387 -0.001839861 ------------------------------------------------------------------- Cartesian Forces: Max 0.004024849 RMS 0.001617190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004388422 RMS 0.002009105 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -3.22D-03 DEPred=-3.42D-03 R= 9.40D-01 TightC=F SS= 1.41D+00 RLast= 3.37D-01 DXNew= 1.4270D+00 1.0102D+00 Trust test= 9.40D-01 RLast= 3.37D-01 DXMaxT set to 1.01D+00 ITU= 1 1 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00237 0.01073 0.01255 0.01585 Eigenvalues --- 0.02681 0.02687 0.02696 0.03543 0.03594 Eigenvalues --- 0.04718 0.05236 0.07648 0.09725 0.09848 Eigenvalues --- 0.13119 0.13282 0.14217 0.15999 0.16000 Eigenvalues --- 0.16000 0.16057 0.17106 0.20708 0.21996 Eigenvalues --- 0.22000 0.25588 0.28519 0.28986 0.36258 Eigenvalues --- 0.36624 0.37192 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37384 0.47986 Eigenvalues --- 0.53930 0.56170 RFO step: Lambda=-1.54218198D-03 EMin= 2.33597744D-03 Quartic linear search produced a step of 0.03201. Iteration 1 RMS(Cart)= 0.04559817 RMS(Int)= 0.00097352 Iteration 2 RMS(Cart)= 0.00208530 RMS(Int)= 0.00009237 Iteration 3 RMS(Cart)= 0.00000253 RMS(Int)= 0.00009237 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009237 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87611 -0.00237 -0.00005 -0.00930 -0.00936 2.86676 R2 2.49305 -0.00311 -0.00081 -0.00660 -0.00741 2.48564 R3 2.03291 0.00066 0.00005 0.00125 0.00130 2.03421 R4 2.91380 0.00275 0.00042 0.00609 0.00651 2.92031 R5 2.04734 0.00277 0.00027 0.00781 0.00808 2.05542 R6 2.05209 0.00002 0.00031 0.00120 0.00151 2.05360 R7 2.87611 -0.00237 -0.00005 -0.00930 -0.00936 2.86676 R8 2.05209 0.00002 0.00031 0.00120 0.00151 2.05360 R9 2.04734 0.00277 0.00027 0.00781 0.00808 2.05542 R10 2.49305 -0.00311 -0.00081 -0.00660 -0.00741 2.48564 R11 2.03291 0.00066 0.00005 0.00125 0.00130 2.03421 R12 2.02823 0.00026 0.00006 0.00063 0.00069 2.02892 R13 2.02697 -0.00110 0.00000 -0.00089 -0.00089 2.02607 R14 2.02823 0.00026 0.00006 0.00063 0.00069 2.02892 R15 2.02697 -0.00110 0.00000 -0.00089 -0.00089 2.02607 A1 2.20848 0.00439 0.00078 0.00749 0.00810 2.21657 A2 2.00353 -0.00336 -0.00045 -0.00887 -0.00951 1.99402 A3 2.07110 -0.00101 -0.00030 0.00180 0.00132 2.07242 A4 2.02176 0.00402 0.00123 0.00865 0.00984 2.03160 A5 1.91424 -0.00178 -0.00083 -0.01104 -0.01200 1.90224 A6 1.88383 -0.00258 0.00034 -0.00784 -0.00755 1.87628 A7 1.87945 0.00132 -0.00073 0.01688 0.01617 1.89563 A8 1.90266 -0.00166 0.00044 -0.00505 -0.00460 1.89807 A9 1.85502 0.00044 -0.00053 -0.00253 -0.00311 1.85191 A10 2.02176 0.00402 0.00123 0.00865 0.00984 2.03160 A11 1.90266 -0.00166 0.00044 -0.00505 -0.00460 1.89807 A12 1.87945 0.00132 -0.00073 0.01688 0.01617 1.89563 A13 1.88383 -0.00258 0.00034 -0.00784 -0.00755 1.87628 A14 1.91424 -0.00178 -0.00083 -0.01104 -0.01200 1.90224 A15 1.85502 0.00044 -0.00053 -0.00253 -0.00311 1.85191 A16 2.20848 0.00439 0.00078 0.00749 0.00810 2.21657 A17 2.00353 -0.00336 -0.00045 -0.00887 -0.00951 1.99402 A18 2.07110 -0.00101 -0.00030 0.00180 0.00132 2.07242 A19 2.11492 -0.00060 0.00037 0.00404 0.00420 2.11912 A20 2.13327 0.00119 0.00016 0.00276 0.00272 2.13598 A21 2.03425 -0.00050 -0.00051 -0.00549 -0.00621 2.02805 A22 2.11492 -0.00060 0.00037 0.00404 0.00420 2.11912 A23 2.13327 0.00119 0.00016 0.00276 0.00272 2.13598 A24 2.03425 -0.00050 -0.00051 -0.00549 -0.00621 2.02805 D1 -0.25517 0.00041 0.00147 0.08132 0.08278 -0.17239 D2 1.87614 0.00366 0.00075 0.10121 0.10184 1.97799 D3 -2.39311 0.00182 -0.00014 0.08807 0.08793 -2.30518 D4 2.90034 -0.00100 0.00352 0.04501 0.04860 2.94893 D5 -1.25153 0.00225 0.00280 0.06490 0.06766 -1.18388 D6 0.76239 0.00041 0.00192 0.05176 0.05375 0.81614 D7 -3.12426 -0.00166 0.00134 -0.04821 -0.04693 3.11199 D8 -0.02557 0.00075 -0.00191 -0.01100 -0.01295 -0.03852 D9 0.00293 -0.00021 -0.00078 -0.01072 -0.01145 -0.00852 D10 3.10163 0.00220 -0.00403 0.02650 0.02252 3.12415 D11 1.39231 0.00351 -0.00157 -0.04684 -0.04835 1.34396 D12 -2.76292 0.00165 -0.00001 -0.05502 -0.05498 -2.81790 D13 -0.75737 0.00201 -0.00079 -0.05167 -0.05247 -0.80984 D14 -0.75737 0.00201 -0.00079 -0.05167 -0.05247 -0.80984 D15 1.37059 0.00015 0.00078 -0.05985 -0.05911 1.31148 D16 -2.90705 0.00051 0.00000 -0.05650 -0.05660 -2.96365 D17 -2.76292 0.00165 -0.00001 -0.05502 -0.05498 -2.81790 D18 -0.63497 -0.00021 0.00156 -0.06320 -0.06162 -0.69658 D19 1.37059 0.00015 0.00078 -0.05985 -0.05911 1.31148 D20 -0.25517 0.00041 0.00147 0.08132 0.08278 -0.17239 D21 2.90034 -0.00100 0.00352 0.04501 0.04860 2.94893 D22 -2.39311 0.00182 -0.00014 0.08807 0.08793 -2.30518 D23 0.76239 0.00041 0.00192 0.05176 0.05375 0.81614 D24 1.87614 0.00366 0.00075 0.10121 0.10184 1.97799 D25 -1.25153 0.00225 0.00280 0.06490 0.06766 -1.18388 D26 -3.12426 -0.00166 0.00134 -0.04821 -0.04693 3.11199 D27 -0.02557 0.00075 -0.00191 -0.01100 -0.01295 -0.03852 D28 0.00293 -0.00021 -0.00078 -0.01072 -0.01145 -0.00852 D29 3.10163 0.00220 -0.00403 0.02650 0.02252 3.12415 Item Value Threshold Converged? Maximum Force 0.004388 0.000450 NO RMS Force 0.002009 0.000300 NO Maximum Displacement 0.169260 0.001800 NO RMS Displacement 0.045744 0.001200 NO Predicted change in Energy=-8.513108D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.564906 -0.503358 0.134403 2 6 0 -1.098083 -0.162768 0.318216 3 6 0 -0.684686 1.291139 -0.003335 4 6 0 -1.031083 2.337228 1.039288 5 6 0 -1.797190 2.177757 2.096541 6 6 0 -3.550337 0.337613 -0.093253 7 1 0 0.391092 1.323302 -0.153740 8 1 0 -0.808094 -0.387742 1.342103 9 1 0 -0.524543 -0.836659 -0.312561 10 1 0 -2.783953 -1.556113 0.184308 11 1 0 -0.569357 3.295560 0.874441 12 1 0 -4.557451 -0.005885 -0.236320 13 1 0 -1.130854 1.576880 -0.953251 14 1 0 -1.961391 2.976998 2.794388 15 1 0 -2.297890 1.253755 2.308745 16 1 0 -3.401003 1.398327 -0.139037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517023 0.000000 3 C 2.602771 1.545360 0.000000 4 C 3.352665 2.602771 1.517023 0.000000 5 C 3.409949 3.021465 2.536382 1.315345 0.000000 6 C 1.315345 2.536382 3.021465 3.409949 3.354825 7 H 3.486781 2.156105 1.086718 2.115171 3.253066 8 H 2.135017 1.087682 2.155012 2.750797 2.851188 9 H 2.115171 1.086718 2.156105 3.486781 4.063263 10 H 1.076459 2.191232 3.542453 4.354498 4.309538 11 H 4.354498 3.542453 2.191232 1.076459 2.061694 12 H 2.086900 3.507043 4.090826 4.421835 4.222508 13 H 2.750797 2.155012 1.087682 2.135017 3.179038 14 H 4.421835 4.090827 3.507043 2.086900 1.073657 15 H 2.808292 2.721815 2.819492 2.095288 1.072153 16 H 2.095288 2.819492 2.721815 2.808292 2.859638 6 7 8 9 10 6 C 0.000000 7 H 4.063263 0.000000 8 H 3.179038 2.569682 0.000000 9 H 3.253066 2.351391 1.737769 0.000000 10 H 2.061694 4.299560 2.570914 2.422689 0.000000 11 H 4.309538 2.422689 3.720540 4.299560 5.377680 12 H 1.073657 5.124611 4.085941 4.118294 2.392788 13 H 2.851188 1.737769 3.038513 2.569682 3.720540 14 H 4.222508 4.118294 3.841966 5.124611 5.295113 15 H 2.859638 3.646819 2.418346 3.792865 3.555959 16 H 1.072153 3.792865 3.479511 3.646819 3.035460 11 12 13 14 15 11 H 0.000000 12 H 5.295113 0.000000 13 H 2.570914 3.841966 0.000000 14 H 2.392788 4.982199 4.085941 0.000000 15 H 3.035460 3.629003 3.479511 1.821716 0.000000 16 H 3.555959 1.821716 2.418346 3.629003 2.688753 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.652989 -0.018017 0.278777 2 6 0 0.592959 1.045357 0.495413 3 6 0 -0.592959 1.045357 -0.495413 4 6 0 -1.652989 -0.018017 -0.278777 5 6 0 -1.588037 -1.045216 0.540231 6 6 0 1.588037 -1.045216 -0.540231 7 1 0 -1.086218 2.012609 -0.449878 8 1 0 0.201053 0.953765 1.505895 9 1 0 1.086218 2.012609 0.449878 10 1 0 2.547380 0.124304 0.860649 11 1 0 -2.547380 0.124304 -0.860649 12 1 0 2.406833 -1.732141 -0.642445 13 1 0 -0.201053 0.953765 -1.505895 14 1 0 -2.406833 -1.732141 0.642444 15 1 0 -0.720228 -1.251277 1.135174 16 1 0 0.720227 -1.251277 -1.135174 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2459892 2.6958899 2.1551488 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 224.1858625755 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.81D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\gauche 1 t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.002488 0.000000 Ang= 0.29 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723851. 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) = -231.686991166 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001234541 -0.000103087 -0.001363872 2 6 0.000098072 0.001675542 0.003869082 3 6 -0.003567385 -0.000325678 -0.002225882 4 6 0.001557631 -0.000983314 0.000041390 5 6 -0.000020557 -0.001014695 0.002218775 6 6 -0.000963143 0.001397458 -0.001752864 7 1 -0.000030865 -0.001216125 0.000775844 8 1 -0.000032039 -0.000840478 -0.000299239 9 1 0.000139672 0.001173788 -0.000827378 10 1 0.000432089 -0.000495856 0.000568076 11 1 0.000085398 0.000294509 -0.000813174 12 1 0.000063645 -0.000487025 0.000651019 13 1 0.000666925 0.000593454 -0.000001470 14 1 -0.000143898 0.000518252 -0.000613001 15 1 0.000592294 0.000188630 0.000398582 16 1 -0.000112379 -0.000375376 -0.000625886 ------------------------------------------------------------------- Cartesian Forces: Max 0.003869082 RMS 0.001154325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002700239 RMS 0.000952431 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 Update second derivatives using D2CorX and points 5 6 7 DE= -9.92D-04 DEPred=-8.51D-04 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 3.25D-01 DXNew= 1.6989D+00 9.7469D-01 Trust test= 1.17D+00 RLast= 3.25D-01 DXMaxT set to 1.01D+00 ITU= 1 1 1 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00195 0.00237 0.01086 0.01261 0.01556 Eigenvalues --- 0.02681 0.02682 0.03012 0.03530 0.03803 Eigenvalues --- 0.04603 0.05200 0.06722 0.09846 0.10237 Eigenvalues --- 0.13183 0.13257 0.14368 0.15998 0.16000 Eigenvalues --- 0.16000 0.16028 0.16484 0.20282 0.22000 Eigenvalues --- 0.22001 0.23884 0.28519 0.30238 0.36164 Eigenvalues --- 0.36804 0.37138 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37662 0.43262 Eigenvalues --- 0.53930 0.61321 RFO step: Lambda=-9.74328594D-04 EMin= 1.94877411D-03 Quartic linear search produced a step of 0.42600. Iteration 1 RMS(Cart)= 0.07413358 RMS(Int)= 0.00271952 Iteration 2 RMS(Cart)= 0.00344552 RMS(Int)= 0.00008809 Iteration 3 RMS(Cart)= 0.00000492 RMS(Int)= 0.00008800 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008800 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86676 -0.00031 -0.00399 -0.00005 -0.00403 2.86273 R2 2.48564 0.00140 -0.00316 0.00354 0.00038 2.48602 R3 2.03421 0.00042 0.00055 0.00056 0.00111 2.03532 R4 2.92031 -0.00201 0.00277 -0.00786 -0.00509 2.91522 R5 2.05542 -0.00012 0.00344 0.00009 0.00354 2.05896 R6 2.05360 -0.00017 0.00064 -0.00091 -0.00027 2.05333 R7 2.86676 -0.00031 -0.00399 -0.00005 -0.00403 2.86273 R8 2.05360 -0.00017 0.00064 -0.00091 -0.00027 2.05333 R9 2.05542 -0.00012 0.00344 0.00009 0.00354 2.05896 R10 2.48564 0.00140 -0.00316 0.00354 0.00038 2.48602 R11 2.03421 0.00042 0.00055 0.00056 0.00111 2.03532 R12 2.02892 0.00001 0.00029 -0.00025 0.00004 2.02896 R13 2.02607 -0.00036 -0.00038 -0.00029 -0.00067 2.02541 R14 2.02892 0.00001 0.00029 -0.00025 0.00004 2.02896 R15 2.02607 -0.00036 -0.00038 -0.00029 -0.00067 2.02541 A1 2.21657 0.00186 0.00345 -0.00330 0.00004 2.21662 A2 1.99402 -0.00153 -0.00405 0.00039 -0.00377 1.99026 A3 2.07242 -0.00033 0.00056 0.00343 0.00389 2.07631 A4 2.03160 0.00133 0.00419 -0.00243 0.00169 2.03329 A5 1.90224 0.00041 -0.00511 0.00488 -0.00038 1.90187 A6 1.87628 -0.00105 -0.00322 -0.00433 -0.00761 1.86867 A7 1.89563 -0.00005 0.00689 0.00898 0.01586 1.91149 A8 1.89807 -0.00104 -0.00196 -0.00990 -0.01185 1.88622 A9 1.85191 0.00031 -0.00133 0.00309 0.00179 1.85370 A10 2.03160 0.00133 0.00419 -0.00243 0.00169 2.03329 A11 1.89807 -0.00104 -0.00196 -0.00990 -0.01185 1.88622 A12 1.89563 -0.00005 0.00689 0.00898 0.01586 1.91149 A13 1.87628 -0.00105 -0.00322 -0.00433 -0.00761 1.86867 A14 1.90224 0.00041 -0.00511 0.00488 -0.00038 1.90187 A15 1.85191 0.00031 -0.00133 0.00309 0.00179 1.85370 A16 2.21657 0.00186 0.00345 -0.00330 0.00004 2.21662 A17 1.99402 -0.00153 -0.00405 0.00039 -0.00377 1.99026 A18 2.07242 -0.00033 0.00056 0.00343 0.00389 2.07631 A19 2.11912 -0.00087 0.00179 -0.00210 -0.00055 2.11857 A20 2.13598 0.00061 0.00116 -0.00108 -0.00016 2.13582 A21 2.02805 0.00026 -0.00264 0.00282 -0.00007 2.02798 A22 2.11912 -0.00087 0.00179 -0.00210 -0.00055 2.11857 A23 2.13598 0.00061 0.00116 -0.00108 -0.00016 2.13582 A24 2.02805 0.00026 -0.00264 0.00282 -0.00007 2.02798 D1 -0.17239 0.00014 0.03527 0.06620 0.10149 -0.07090 D2 1.97799 0.00139 0.04339 0.08042 0.12376 2.10175 D3 -2.30518 0.00142 0.03746 0.08423 0.12171 -2.18347 D4 2.94893 -0.00010 0.02070 0.09759 0.11832 3.06725 D5 -1.18388 0.00115 0.02882 0.11180 0.14059 -1.04329 D6 0.81614 0.00117 0.02290 0.11562 0.13853 0.95468 D7 3.11199 0.00038 -0.01999 0.03985 0.01985 3.13185 D8 -0.03852 0.00040 -0.00552 -0.01058 -0.01609 -0.05461 D9 -0.00852 0.00065 -0.00488 0.00725 0.00237 -0.00615 D10 3.12415 0.00066 0.00960 -0.04318 -0.03358 3.09057 D11 1.34396 0.00270 -0.02060 -0.00141 -0.02195 1.32202 D12 -2.81790 0.00143 -0.02342 -0.01666 -0.04002 -2.85793 D13 -0.80984 0.00122 -0.02235 -0.01349 -0.03587 -0.84571 D14 -0.80984 0.00122 -0.02235 -0.01348 -0.03587 -0.84571 D15 1.31148 -0.00004 -0.02518 -0.02873 -0.05395 1.25753 D16 -2.96365 -0.00025 -0.02411 -0.02556 -0.04979 -3.01344 D17 -2.81790 0.00143 -0.02342 -0.01666 -0.04002 -2.85793 D18 -0.69658 0.00017 -0.02625 -0.03191 -0.05810 -0.75468 D19 1.31148 -0.00004 -0.02518 -0.02873 -0.05395 1.25753 D20 -0.17239 0.00014 0.03527 0.06620 0.10149 -0.07090 D21 2.94893 -0.00010 0.02070 0.09759 0.11832 3.06725 D22 -2.30518 0.00142 0.03746 0.08423 0.12171 -2.18347 D23 0.81614 0.00117 0.02290 0.11562 0.13853 0.95468 D24 1.97799 0.00139 0.04339 0.08042 0.12376 2.10175 D25 -1.18388 0.00115 0.02882 0.11180 0.14059 -1.04329 D26 3.11199 0.00038 -0.01999 0.03985 0.01985 3.13185 D27 -0.03852 0.00040 -0.00552 -0.01058 -0.01609 -0.05461 D28 -0.00852 0.00065 -0.00488 0.00725 0.00237 -0.00615 D29 3.12415 0.00066 0.00959 -0.04318 -0.03358 3.09057 Item Value Threshold Converged? Maximum Force 0.002700 0.000450 NO RMS Force 0.000952 0.000300 NO Maximum Displacement 0.296136 0.001800 NO RMS Displacement 0.074000 0.001200 NO Predicted change in Energy=-6.234152D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.578369 -0.492074 0.147093 2 6 0 -1.111068 -0.157282 0.319810 3 6 0 -0.694779 1.294632 0.006001 4 6 0 -1.052313 2.339443 1.043030 5 6 0 -1.743727 2.155138 2.146950 6 6 0 -3.547992 0.338519 -0.170095 7 1 0 0.385241 1.317851 -0.110878 8 1 0 -0.806727 -0.412053 1.334500 9 1 0 -0.553629 -0.817615 -0.338875 10 1 0 -2.812892 -1.531158 0.306259 11 1 0 -0.680577 3.325139 0.818875 12 1 0 -4.561239 0.000140 -0.277885 13 1 0 -1.111247 1.593030 -0.955582 14 1 0 -1.937897 2.963306 2.826619 15 1 0 -2.177976 1.208716 2.400860 16 1 0 -3.384539 1.390303 -0.295745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514889 0.000000 3 C 2.600026 1.542669 0.000000 4 C 3.339017 2.600026 1.514889 0.000000 5 C 3.421079 3.014297 2.534645 1.315546 0.000000 6 C 1.315546 2.534645 3.014297 3.421079 3.453140 7 H 3.482149 2.144866 1.086574 2.107538 3.214241 8 H 2.134257 1.089554 2.165691 2.777768 2.851055 9 H 2.107538 1.086574 2.144866 3.482149 4.053754 10 H 1.077047 2.187218 3.544241 4.315555 4.256763 11 H 4.315555 3.544241 2.187218 1.077047 2.064698 12 H 2.086781 3.505096 4.087274 4.419243 4.296768 13 H 2.777768 2.165691 1.089554 2.134257 3.215852 14 H 4.419243 4.087274 3.505096 2.086781 1.073679 15 H 2.851748 2.708323 2.818262 2.095080 1.071800 16 H 2.095080 2.818262 2.708323 2.851748 3.040395 6 7 8 9 10 6 C 0.000000 7 H 4.053754 0.000000 8 H 3.215852 2.549995 0.000000 9 H 3.214241 2.343859 1.740323 0.000000 10 H 2.064698 4.303360 2.516818 2.455527 0.000000 11 H 4.256763 2.455527 3.774704 4.303360 5.328523 12 H 1.073679 5.121710 4.106830 4.090646 2.396417 13 H 2.851055 1.740323 3.059014 2.549995 3.774703 14 H 4.296768 4.090646 3.859924 5.121710 5.226666 15 H 3.040395 3.590378 2.375782 3.775006 3.506762 16 H 1.071800 3.775006 3.542782 3.590379 3.037124 11 12 13 14 15 11 H 0.000000 12 H 5.226666 0.000000 13 H 2.516818 3.859924 0.000000 14 H 2.396417 5.029933 4.106830 0.000000 15 H 3.037124 3.783685 3.542782 1.821399 0.000000 16 H 3.506762 1.821399 2.375782 3.783685 2.959806 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.639374 -0.038112 0.315772 2 6 0 0.583847 1.032073 0.504064 3 6 0 -0.583847 1.032073 -0.504064 4 6 0 -1.639374 -0.038112 -0.315772 5 6 0 -1.630346 -1.012238 0.568344 6 6 0 1.630346 -1.012238 -0.568344 7 1 0 -1.087705 1.992370 -0.436253 8 1 0 0.189700 0.966316 1.517697 9 1 0 1.087705 1.992370 0.436253 10 1 0 2.471616 0.042357 0.994689 11 1 0 -2.471616 0.042357 -0.994689 12 1 0 2.435195 -1.720334 -0.628397 13 1 0 -0.189700 0.966316 -1.517697 14 1 0 -2.435195 -1.720334 0.628397 15 1 0 -0.809449 -1.171047 1.238913 16 1 0 0.809449 -1.171047 -1.238913 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2673072 2.6366697 2.1658584 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 223.9451804112 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.74D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\gauche 1 t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.000000 0.007089 0.000000 Ang= 0.81 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723767. 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) = -231.687546295 A.U. after 12 cycles NFock= 12 Conv=0.28D-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 -0.000279893 0.000380085 0.000938634 2 6 -0.000177394 0.000685587 0.001361513 3 6 -0.001405807 -0.000069590 -0.000611670 4 6 -0.000988310 0.000113356 -0.000337944 5 6 -0.001783106 0.000249543 -0.000143463 6 6 -0.000851514 0.000775543 0.001391318 7 1 0.000555994 -0.000571807 -0.000587024 8 1 -0.000067334 0.000812733 -0.001912461 9 1 0.000979952 -0.000025805 -0.000140456 10 1 0.000193011 -0.000242652 -0.000929953 11 1 0.000865177 -0.000169073 0.000428758 12 1 0.000247008 -0.000404298 -0.000346315 13 1 0.000826586 -0.001108153 0.001552850 14 1 0.000579234 0.000082817 -0.000045031 15 1 0.001136915 -0.000402647 0.000833890 16 1 0.000169481 -0.000105639 -0.001452646 ------------------------------------------------------------------- Cartesian Forces: Max 0.001912461 RMS 0.000803121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002044580 RMS 0.000670007 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 7 8 DE= -5.55D-04 DEPred=-6.23D-04 R= 8.90D-01 TightC=F SS= 1.41D+00 RLast= 4.58D-01 DXNew= 1.6989D+00 1.3726D+00 Trust test= 8.90D-01 RLast= 4.58D-01 DXMaxT set to 1.37D+00 ITU= 1 1 1 1 1 0 0 0 Eigenvalues --- 0.00210 0.00237 0.01162 0.01265 0.01536 Eigenvalues --- 0.02681 0.02687 0.03015 0.03514 0.04435 Eigenvalues --- 0.04910 0.05200 0.05633 0.09868 0.10186 Eigenvalues --- 0.13197 0.13207 0.14567 0.15944 0.16000 Eigenvalues --- 0.16000 0.16000 0.16113 0.19907 0.22000 Eigenvalues --- 0.22007 0.23618 0.28519 0.30092 0.36171 Eigenvalues --- 0.36760 0.37176 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37234 0.38408 0.42423 Eigenvalues --- 0.53930 0.61023 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-8.08786589D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.01342 -0.01342 Iteration 1 RMS(Cart)= 0.02625559 RMS(Int)= 0.00035128 Iteration 2 RMS(Cart)= 0.00050202 RMS(Int)= 0.00003005 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00003005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86273 0.00046 -0.00005 -0.00010 -0.00016 2.86257 R2 2.48602 0.00059 0.00001 -0.00121 -0.00121 2.48482 R3 2.03532 0.00005 0.00001 0.00065 0.00067 2.03599 R4 2.91522 -0.00204 -0.00007 -0.00861 -0.00867 2.90655 R5 2.05896 -0.00199 0.00005 -0.00430 -0.00425 2.05471 R6 2.05333 0.00060 0.00000 0.00259 0.00259 2.05592 R7 2.86273 0.00046 -0.00005 -0.00010 -0.00016 2.86257 R8 2.05333 0.00060 0.00000 0.00259 0.00259 2.05592 R9 2.05896 -0.00199 0.00005 -0.00430 -0.00425 2.05471 R10 2.48602 0.00059 0.00001 -0.00121 -0.00121 2.48482 R11 2.03532 0.00005 0.00001 0.00065 0.00067 2.03599 R12 2.02896 -0.00007 0.00000 -0.00009 -0.00009 2.02887 R13 2.02541 0.00009 -0.00001 0.00106 0.00105 2.02645 R14 2.02896 -0.00007 0.00000 -0.00009 -0.00009 2.02887 R15 2.02541 0.00009 -0.00001 0.00106 0.00105 2.02645 A1 2.21662 0.00077 0.00000 0.00223 0.00218 2.21879 A2 1.99026 -0.00044 -0.00005 -0.00284 -0.00295 1.98731 A3 2.07631 -0.00033 0.00005 0.00055 0.00054 2.07685 A4 2.03329 0.00010 0.00002 0.00086 0.00089 2.03418 A5 1.90187 0.00069 -0.00001 0.00390 0.00389 1.90576 A6 1.86867 0.00015 -0.00010 0.00516 0.00505 1.87372 A7 1.91149 -0.00067 0.00021 -0.00218 -0.00198 1.90951 A8 1.88622 -0.00024 -0.00016 -0.00442 -0.00459 1.88163 A9 1.85370 -0.00004 0.00002 -0.00374 -0.00373 1.84997 A10 2.03329 0.00010 0.00002 0.00086 0.00089 2.03418 A11 1.88622 -0.00024 -0.00016 -0.00442 -0.00459 1.88163 A12 1.91149 -0.00067 0.00021 -0.00218 -0.00198 1.90951 A13 1.86867 0.00015 -0.00010 0.00515 0.00505 1.87372 A14 1.90187 0.00069 -0.00001 0.00390 0.00389 1.90576 A15 1.85370 -0.00004 0.00002 -0.00374 -0.00373 1.84997 A16 2.21662 0.00077 0.00000 0.00223 0.00218 2.21879 A17 1.99026 -0.00044 -0.00005 -0.00284 -0.00295 1.98731 A18 2.07631 -0.00033 0.00005 0.00055 0.00054 2.07685 A19 2.11857 -0.00057 -0.00001 -0.00252 -0.00261 2.11596 A20 2.13582 0.00044 0.00000 0.00290 0.00281 2.13864 A21 2.02798 0.00018 0.00000 0.00051 0.00043 2.02841 A22 2.11857 -0.00057 -0.00001 -0.00252 -0.00261 2.11596 A23 2.13582 0.00044 0.00000 0.00290 0.00281 2.13864 A24 2.02798 0.00018 0.00000 0.00051 0.00043 2.02841 D1 -0.07090 0.00059 0.00136 0.03686 0.03821 -0.03269 D2 2.10175 0.00035 0.00166 0.03784 0.03949 2.14124 D3 -2.18347 0.00072 0.00163 0.03807 0.03970 -2.14378 D4 3.06725 -0.00004 0.00159 0.01636 0.01796 3.08521 D5 -1.04329 -0.00028 0.00189 0.01735 0.01924 -1.02405 D6 0.95468 0.00009 0.00186 0.01758 0.01944 0.97412 D7 3.13185 -0.00071 0.00027 -0.01756 -0.01731 3.11454 D8 -0.05461 0.00091 -0.00022 0.00708 0.00686 -0.04776 D9 -0.00615 -0.00006 0.00003 0.00383 0.00387 -0.00228 D10 3.09057 0.00157 -0.00045 0.02848 0.02804 3.11861 D11 1.32202 0.00055 -0.00029 -0.01264 -0.01294 1.30908 D12 -2.85793 0.00063 -0.00054 -0.00875 -0.00929 -2.86722 D13 -0.84571 0.00010 -0.00048 -0.01675 -0.01722 -0.86294 D14 -0.84571 0.00010 -0.00048 -0.01675 -0.01722 -0.86294 D15 1.25753 0.00018 -0.00072 -0.01285 -0.01358 1.24395 D16 -3.01344 -0.00035 -0.00067 -0.02085 -0.02151 -3.03495 D17 -2.85793 0.00063 -0.00054 -0.00875 -0.00929 -2.86722 D18 -0.75468 0.00072 -0.00078 -0.00485 -0.00564 -0.76033 D19 1.25753 0.00018 -0.00072 -0.01285 -0.01358 1.24395 D20 -0.07090 0.00059 0.00136 0.03686 0.03821 -0.03269 D21 3.06725 -0.00004 0.00159 0.01636 0.01796 3.08521 D22 -2.18347 0.00072 0.00163 0.03807 0.03970 -2.14378 D23 0.95468 0.00009 0.00186 0.01758 0.01944 0.97412 D24 2.10175 0.00035 0.00166 0.03784 0.03949 2.14124 D25 -1.04329 -0.00028 0.00189 0.01735 0.01924 -1.02405 D26 3.13185 -0.00071 0.00027 -0.01756 -0.01731 3.11454 D27 -0.05461 0.00091 -0.00022 0.00708 0.00686 -0.04776 D28 -0.00615 -0.00006 0.00003 0.00383 0.00387 -0.00228 D29 3.09057 0.00157 -0.00045 0.02848 0.02804 3.11861 Item Value Threshold Converged? Maximum Force 0.002045 0.000450 NO RMS Force 0.000670 0.000300 NO Maximum Displacement 0.120291 0.001800 NO RMS Displacement 0.026223 0.001200 NO Predicted change in Energy=-1.410499D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.586342 -0.485260 0.156419 2 6 0 -1.117783 -0.152542 0.321547 3 6 0 -0.701704 1.295199 0.010724 4 6 0 -1.066207 2.341137 1.044061 5 6 0 -1.729972 2.153320 2.163492 6 6 0 -3.552112 0.336587 -0.191201 7 1 0 0.380229 1.313565 -0.101989 8 1 0 -0.804219 -0.409904 1.330346 9 1 0 -0.559599 -0.809056 -0.342563 10 1 0 -2.820759 -1.522127 0.331761 11 1 0 -0.706815 3.329378 0.809526 12 1 0 -4.562676 -0.007942 -0.304089 13 1 0 -1.108465 1.588823 -0.953933 14 1 0 -1.915934 2.963402 2.843101 15 1 0 -2.130759 1.198798 2.443133 16 1 0 -3.386612 1.382656 -0.359401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514805 0.000000 3 C 2.596753 1.538079 0.000000 4 C 3.329751 2.596753 1.514805 0.000000 5 C 3.424006 3.014057 2.535372 1.314908 0.000000 6 C 1.314908 2.535372 3.014057 3.424006 3.487878 7 H 3.478950 2.138433 1.087944 2.112230 3.207887 8 H 2.135356 1.087306 2.158538 2.778277 2.849784 9 H 2.112230 1.087944 2.138433 3.478950 4.052870 10 H 1.077399 2.185405 3.539885 4.302399 4.248996 11 H 4.302399 3.539885 2.185405 1.077399 2.064748 12 H 2.084657 3.504228 4.087100 4.422780 4.334077 13 H 2.778277 2.158538 1.087306 2.135356 3.228509 14 H 4.422780 4.087100 3.504228 2.084657 1.073631 15 H 2.876225 2.711710 2.822783 2.096572 1.072354 16 H 2.096572 2.822783 2.711710 2.876225 3.115023 6 7 8 9 10 6 C 0.000000 7 H 4.052870 0.000000 8 H 3.228509 2.534728 0.000000 9 H 3.207887 2.333810 1.737177 0.000000 10 H 2.064748 4.298327 2.510109 2.464960 0.000000 11 H 4.248996 2.464960 3.776635 4.298327 5.313579 12 H 1.073631 5.120501 4.118124 4.082632 2.394021 13 H 2.849784 1.737177 3.050476 2.534728 3.776635 14 H 4.334077 4.082632 3.860509 5.120501 5.219723 15 H 3.115023 3.577134 2.363457 3.776258 3.512468 16 H 1.072354 3.776258 3.568931 3.577134 3.039023 11 12 13 14 15 11 H 0.000000 12 H 5.219723 0.000000 13 H 2.510109 3.860509 0.000000 14 H 2.394021 5.073356 4.118124 0.000000 15 H 3.039023 3.862340 3.568931 1.822073 0.000000 16 H 3.512467 1.822073 2.363457 3.862340 3.076551 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.631399 -0.047638 0.332189 2 6 0 0.578527 1.027372 0.506684 3 6 0 -0.578527 1.027372 -0.506684 4 6 0 -1.631399 -0.047638 -0.332189 5 6 0 -1.647870 -1.003288 0.570831 6 6 0 1.647870 -1.003288 -0.570831 7 1 0 -1.082080 1.989228 -0.436773 8 1 0 0.175599 0.972716 1.515096 9 1 0 1.082080 1.989228 0.436773 10 1 0 2.449009 0.025655 1.029992 11 1 0 -2.449009 0.025655 -1.029992 12 1 0 2.458701 -1.704998 -0.624119 13 1 0 -0.175599 0.972716 -1.515096 14 1 0 -2.458701 -1.704998 0.624119 15 1 0 -0.854576 -1.141274 1.279059 16 1 0 0.854575 -1.141274 -1.279059 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2773298 2.6170471 2.1674094 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 223.8893389135 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.74D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\gauche 1 t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000000 0.003633 0.000000 Ang= 0.42 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723737. 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) = -231.687692113 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001186724 -0.001147018 -0.000038242 2 6 0.000129200 -0.000546436 0.000643700 3 6 -0.000075503 0.000525546 -0.000669127 4 6 0.001213648 0.000213064 -0.001098676 5 6 -0.000917880 -0.000388840 0.001120551 6 6 -0.000968149 0.001122662 -0.000227249 7 1 -0.000168695 0.000307246 0.000051903 8 1 -0.000228807 0.000206731 -0.000345144 9 1 -0.000286086 -0.000130297 0.000163498 10 1 -0.000207568 0.000203190 -0.000107520 11 1 -0.000135092 -0.000069866 0.000269814 12 1 0.000043432 -0.000066400 0.000111877 13 1 0.000016887 -0.000124275 0.000445522 14 1 -0.000019764 0.000057191 -0.000123084 15 1 0.000374794 0.000194639 0.000024865 16 1 0.000042860 -0.000357138 -0.000222688 ------------------------------------------------------------------- Cartesian Forces: Max 0.001213648 RMS 0.000513885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001174047 RMS 0.000294775 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 7 8 9 DE= -1.46D-04 DEPred=-1.41D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.26D-01 DXNew= 2.3084D+00 3.7678D-01 Trust test= 1.03D+00 RLast= 1.26D-01 DXMaxT set to 1.37D+00 ITU= 1 1 1 1 1 1 0 0 0 Eigenvalues --- 0.00216 0.00237 0.01074 0.01268 0.01547 Eigenvalues --- 0.02681 0.02683 0.02949 0.03501 0.04556 Eigenvalues --- 0.04796 0.05043 0.05208 0.09870 0.10838 Eigenvalues --- 0.13207 0.13220 0.14566 0.15982 0.15997 Eigenvalues --- 0.16000 0.16000 0.16309 0.19963 0.22001 Eigenvalues --- 0.22001 0.23945 0.28519 0.31315 0.36130 Eigenvalues --- 0.36510 0.37184 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.38057 0.42036 Eigenvalues --- 0.53930 0.60790 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-1.35272033D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.03725 0.03293 -0.07018 Iteration 1 RMS(Cart)= 0.01472462 RMS(Int)= 0.00007664 Iteration 2 RMS(Cart)= 0.00011015 RMS(Int)= 0.00000258 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000258 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86257 0.00001 -0.00029 0.00119 0.00090 2.86347 R2 2.48482 0.00117 -0.00002 0.00232 0.00230 2.48712 R3 2.03599 -0.00017 0.00010 -0.00067 -0.00056 2.03542 R4 2.90655 0.00075 -0.00068 0.00319 0.00251 2.90906 R5 2.05471 -0.00044 0.00009 -0.00204 -0.00195 2.05276 R6 2.05592 -0.00017 0.00008 -0.00051 -0.00043 2.05549 R7 2.86257 0.00001 -0.00029 0.00119 0.00090 2.86347 R8 2.05592 -0.00017 0.00008 -0.00051 -0.00043 2.05549 R9 2.05471 -0.00044 0.00009 -0.00204 -0.00195 2.05276 R10 2.48482 0.00117 -0.00002 0.00232 0.00230 2.48712 R11 2.03599 -0.00017 0.00010 -0.00067 -0.00056 2.03542 R12 2.02887 -0.00003 0.00000 -0.00021 -0.00021 2.02866 R13 2.02645 -0.00031 -0.00001 -0.00077 -0.00078 2.02567 R14 2.02887 -0.00003 0.00000 -0.00021 -0.00021 2.02866 R15 2.02645 -0.00031 -0.00001 -0.00077 -0.00078 2.02567 A1 2.21879 -0.00003 0.00008 -0.00237 -0.00229 2.21651 A2 1.98731 0.00028 -0.00037 0.00372 0.00335 1.99066 A3 2.07685 -0.00025 0.00029 -0.00132 -0.00103 2.07582 A4 2.03418 -0.00010 0.00015 -0.00248 -0.00233 2.03185 A5 1.90576 0.00021 0.00012 -0.00104 -0.00093 1.90483 A6 1.87372 -0.00036 -0.00035 -0.00097 -0.00131 1.87241 A7 1.90951 -0.00015 0.00104 -0.00071 0.00032 1.90984 A8 1.88163 0.00041 -0.00100 0.00452 0.00352 1.88514 A9 1.84997 0.00000 -0.00001 0.00109 0.00108 1.85104 A10 2.03418 -0.00010 0.00015 -0.00248 -0.00233 2.03185 A11 1.88163 0.00041 -0.00100 0.00452 0.00352 1.88514 A12 1.90951 -0.00015 0.00104 -0.00071 0.00032 1.90984 A13 1.87372 -0.00036 -0.00035 -0.00097 -0.00131 1.87241 A14 1.90576 0.00021 0.00012 -0.00104 -0.00093 1.90483 A15 1.84997 0.00000 -0.00001 0.00109 0.00108 1.85104 A16 2.21879 -0.00003 0.00008 -0.00237 -0.00229 2.21651 A17 1.98731 0.00028 -0.00037 0.00372 0.00335 1.99066 A18 2.07685 -0.00025 0.00029 -0.00132 -0.00103 2.07582 A19 2.11596 -0.00011 -0.00014 -0.00111 -0.00124 2.11472 A20 2.13864 0.00002 0.00009 -0.00058 -0.00049 2.13815 A21 2.02841 0.00009 0.00001 0.00177 0.00178 2.03020 A22 2.11596 -0.00011 -0.00014 -0.00111 -0.00124 2.11472 A23 2.13864 0.00002 0.00009 -0.00058 -0.00049 2.13815 A24 2.02841 0.00009 0.00001 0.00177 0.00178 2.03020 D1 -0.03269 0.00019 0.00855 0.00115 0.00969 -0.02300 D2 2.14124 0.00009 0.01016 -0.00259 0.00757 2.14881 D3 -2.14378 0.00001 0.01002 -0.00234 0.00768 -2.13610 D4 3.08521 0.00019 0.00897 0.00247 0.01144 3.09665 D5 -1.02405 0.00009 0.01058 -0.00126 0.00932 -1.01473 D6 0.97412 0.00000 0.01045 -0.00102 0.00943 0.98355 D7 3.11454 0.00008 0.00075 0.00016 0.00090 3.11544 D8 -0.04776 0.00025 -0.00087 0.00520 0.00432 -0.04344 D9 -0.00228 0.00007 0.00031 -0.00129 -0.00097 -0.00325 D10 3.11861 0.00024 -0.00131 0.00375 0.00244 3.12105 D11 1.30908 0.00037 -0.00202 0.00966 0.00764 1.31672 D12 -2.86722 0.00014 -0.00316 0.01023 0.00708 -2.86014 D13 -0.86294 0.00028 -0.00316 0.01357 0.01041 -0.85252 D14 -0.86294 0.00028 -0.00316 0.01357 0.01041 -0.85252 D15 1.24395 0.00006 -0.00429 0.01414 0.00985 1.25380 D16 -3.03495 0.00020 -0.00430 0.01749 0.01318 -3.02177 D17 -2.86722 0.00014 -0.00316 0.01023 0.00708 -2.86014 D18 -0.76033 -0.00009 -0.00429 0.01080 0.00651 -0.75381 D19 1.24395 0.00006 -0.00429 0.01414 0.00985 1.25380 D20 -0.03269 0.00019 0.00855 0.00115 0.00969 -0.02300 D21 3.08521 0.00019 0.00897 0.00247 0.01144 3.09665 D22 -2.14378 0.00001 0.01002 -0.00234 0.00768 -2.13610 D23 0.97412 0.00000 0.01045 -0.00102 0.00943 0.98355 D24 2.14124 0.00009 0.01016 -0.00259 0.00757 2.14881 D25 -1.02405 0.00009 0.01058 -0.00126 0.00932 -1.01473 D26 3.11454 0.00008 0.00075 0.00016 0.00090 3.11544 D27 -0.04776 0.00025 -0.00087 0.00519 0.00432 -0.04344 D28 -0.00228 0.00007 0.00031 -0.00129 -0.00097 -0.00325 D29 3.11861 0.00024 -0.00131 0.00375 0.00244 3.12105 Item Value Threshold Converged? Maximum Force 0.001174 0.000450 NO RMS Force 0.000295 0.000300 YES Maximum Displacement 0.058909 0.001800 NO RMS Displacement 0.014730 0.001200 NO Predicted change in Energy=-2.399360D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.588635 -0.485120 0.157404 2 6 0 -1.120117 -0.151668 0.325751 3 6 0 -0.706152 1.296964 0.009732 4 6 0 -1.068005 2.342589 1.045014 5 6 0 -1.718514 2.148769 2.172606 6 6 0 -3.550614 0.336097 -0.206451 7 1 0 0.374904 1.319685 -0.108292 8 1 0 -0.811335 -0.403357 1.336346 9 1 0 -0.561138 -0.812505 -0.333009 10 1 0 -2.828759 -1.518038 0.345996 11 1 0 -0.722560 3.334527 0.806538 12 1 0 -4.561322 -0.007607 -0.319521 13 1 0 -1.119528 1.589349 -0.951323 14 1 0 -1.904884 2.958240 2.852658 15 1 0 -2.103537 1.189952 2.458060 16 1 0 -3.379533 1.378156 -0.390574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515281 0.000000 3 C 2.596415 1.539406 0.000000 4 C 3.331082 2.596415 1.515281 0.000000 5 C 3.428633 3.010144 2.535444 1.316128 0.000000 6 C 1.316128 2.535444 3.010144 3.428633 3.507462 7 H 3.480011 2.142045 1.087717 2.111500 3.205039 8 H 2.134335 1.086275 2.159180 2.773260 2.834723 9 H 2.111500 1.087717 2.142045 3.480011 4.048058 10 H 1.077100 2.187883 3.541577 4.300386 4.244364 11 H 4.300386 3.541577 2.187883 1.077100 2.064967 12 H 2.084939 3.504144 4.083215 4.425906 4.352266 13 H 2.773260 2.159180 1.086275 2.134335 3.229654 14 H 4.425906 4.083215 3.504144 2.084939 1.073521 15 H 2.886903 2.704404 2.821072 2.097045 1.071941 16 H 2.097045 2.821072 2.704404 2.886903 3.150035 6 7 8 9 10 6 C 0.000000 7 H 4.048058 0.000000 8 H 3.229654 2.542246 0.000000 9 H 3.205039 2.339424 1.736879 0.000000 10 H 2.064967 4.303777 2.508646 2.470006 0.000000 11 H 4.244364 2.470006 3.776289 4.303777 5.309949 12 H 1.073521 5.115921 4.118363 4.080382 2.392925 13 H 2.834723 1.736879 3.049473 2.542246 3.776289 14 H 4.352266 4.080382 3.846477 5.115921 5.212865 15 H 3.150035 3.570107 2.338090 3.765488 3.509982 16 H 1.071941 3.765488 3.570950 3.570107 3.038721 11 12 13 14 15 11 H 0.000000 12 H 5.212865 0.000000 13 H 2.508646 3.846477 0.000000 14 H 2.392925 5.090740 4.118363 0.000000 15 H 3.038721 3.897411 3.570950 1.822639 0.000000 16 H 3.509982 1.822639 2.338090 3.897411 3.127028 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.630423 -0.050303 0.340219 2 6 0 0.574797 1.023129 0.511909 3 6 0 -0.574797 1.023129 -0.511909 4 6 0 -1.630423 -0.050303 -0.340219 5 6 0 -1.656863 -0.995956 0.574785 6 6 0 1.656863 -0.995956 -0.574785 7 1 0 -1.079155 1.984937 -0.451276 8 1 0 0.164485 0.961789 1.515839 9 1 0 1.079155 1.984937 0.451276 10 1 0 2.438810 0.011464 1.049331 11 1 0 -2.438810 0.011464 -1.049331 12 1 0 2.467471 -1.697989 -0.624897 13 1 0 -0.164485 0.961789 -1.515839 14 1 0 -2.467471 -1.697989 0.624897 15 1 0 -0.874123 -1.121424 1.296335 16 1 0 0.874123 -1.121424 -1.296335 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2884444 2.6017258 2.1693021 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 223.8080803625 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.77D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\gauche 1 t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.001783 0.000000 Ang= -0.20 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723737. 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) = -231.687712155 A.U. after 10 cycles NFock= 10 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 -0.000056644 0.000624943 -0.000303482 2 6 -0.000294897 -0.000145000 -0.000022354 3 6 -0.000036410 0.000273908 0.000179273 4 6 -0.000170233 -0.000536668 0.000410941 5 6 0.000309253 0.000210263 -0.000392972 6 6 0.000291987 -0.000444201 0.000108195 7 1 -0.000046252 -0.000094178 -0.000080727 8 1 0.000151975 -0.000000129 0.000123586 9 1 0.000087871 0.000077984 0.000061014 10 1 0.000036669 -0.000002259 -0.000048711 11 1 0.000051462 -0.000032031 0.000006972 12 1 -0.000065166 0.000089851 0.000080846 13 1 -0.000016059 -0.000052753 -0.000187962 14 1 -0.000136063 -0.000011555 0.000014464 15 1 0.000020082 0.000086904 0.000127120 16 1 -0.000127576 -0.000045077 -0.000076202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000624943 RMS 0.000203226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000488708 RMS 0.000139795 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 DE= -2.00D-05 DEPred=-2.40D-05 R= 8.35D-01 TightC=F SS= 1.41D+00 RLast= 4.46D-02 DXNew= 2.3084D+00 1.3380D-01 Trust test= 8.35D-01 RLast= 4.46D-02 DXMaxT set to 1.37D+00 ITU= 1 1 1 1 1 1 1 0 0 0 Eigenvalues --- 0.00216 0.00237 0.01070 0.01266 0.01568 Eigenvalues --- 0.02658 0.02681 0.02682 0.03516 0.04366 Eigenvalues --- 0.04932 0.05107 0.05205 0.09853 0.11156 Eigenvalues --- 0.13162 0.13192 0.14895 0.15914 0.15998 Eigenvalues --- 0.16000 0.16000 0.16296 0.20483 0.22000 Eigenvalues --- 0.22001 0.24394 0.28519 0.31777 0.35967 Eigenvalues --- 0.36450 0.37180 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.38640 0.41387 Eigenvalues --- 0.53930 0.64224 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-2.81583513D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.86112 0.18753 -0.02956 -0.01909 Iteration 1 RMS(Cart)= 0.00217704 RMS(Int)= 0.00000282 Iteration 2 RMS(Cart)= 0.00000605 RMS(Int)= 0.00000116 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86347 -0.00010 -0.00021 -0.00072 -0.00093 2.86254 R2 2.48712 -0.00035 -0.00037 -0.00018 -0.00055 2.48657 R3 2.03542 -0.00001 0.00013 -0.00012 0.00001 2.03543 R4 2.90906 -0.00017 -0.00087 0.00013 -0.00074 2.90832 R5 2.05276 0.00016 0.00013 0.00019 0.00032 2.05308 R6 2.05549 -0.00004 0.00018 -0.00013 0.00005 2.05554 R7 2.86347 -0.00010 -0.00021 -0.00072 -0.00093 2.86254 R8 2.05549 -0.00004 0.00018 -0.00013 0.00005 2.05554 R9 2.05276 0.00016 0.00013 0.00019 0.00032 2.05308 R10 2.48712 -0.00035 -0.00037 -0.00018 -0.00055 2.48657 R11 2.03542 -0.00001 0.00013 -0.00012 0.00001 2.03543 R12 2.02866 0.00002 0.00003 0.00004 0.00006 2.02872 R13 2.02567 -0.00005 0.00015 -0.00015 0.00000 2.02567 R14 2.02866 0.00002 0.00003 0.00004 0.00006 2.02872 R15 2.02567 -0.00005 0.00015 -0.00015 0.00000 2.02567 A1 2.21651 0.00049 0.00042 0.00132 0.00174 2.21825 A2 1.99066 -0.00027 -0.00068 -0.00049 -0.00117 1.98949 A3 2.07582 -0.00022 0.00024 -0.00079 -0.00055 2.07527 A4 2.03185 0.00008 0.00040 -0.00052 -0.00012 2.03173 A5 1.90483 0.00009 0.00031 0.00078 0.00109 1.90592 A6 1.87241 0.00001 0.00028 0.00011 0.00039 1.87280 A7 1.90984 -0.00009 0.00016 -0.00035 -0.00018 1.90965 A8 1.88514 -0.00009 -0.00094 0.00043 -0.00050 1.88464 A9 1.85104 -0.00001 -0.00030 -0.00046 -0.00076 1.85029 A10 2.03185 0.00008 0.00040 -0.00052 -0.00012 2.03173 A11 1.88514 -0.00009 -0.00094 0.00043 -0.00050 1.88464 A12 1.90984 -0.00009 0.00016 -0.00035 -0.00018 1.90965 A13 1.87241 0.00001 0.00028 0.00011 0.00039 1.87280 A14 1.90483 0.00009 0.00031 0.00078 0.00109 1.90592 A15 1.85104 -0.00001 -0.00030 -0.00046 -0.00076 1.85029 A16 2.21651 0.00049 0.00042 0.00132 0.00174 2.21825 A17 1.99066 -0.00027 -0.00068 -0.00049 -0.00117 1.98949 A18 2.07582 -0.00022 0.00024 -0.00079 -0.00055 2.07527 A19 2.11472 0.00002 0.00004 0.00022 0.00026 2.11498 A20 2.13815 0.00013 0.00020 0.00061 0.00081 2.13896 A21 2.03020 -0.00015 -0.00023 -0.00083 -0.00106 2.02913 A22 2.11472 0.00002 0.00004 0.00022 0.00026 2.11498 A23 2.13815 0.00013 0.00020 0.00061 0.00081 2.13896 A24 2.03020 -0.00015 -0.00023 -0.00083 -0.00106 2.02913 D1 -0.02300 -0.00002 0.00245 -0.00546 -0.00301 -0.02601 D2 2.14881 -0.00001 0.00323 -0.00567 -0.00244 2.14637 D3 -2.13610 0.00003 0.00319 -0.00577 -0.00258 -2.13868 D4 3.09665 -0.00001 0.00154 -0.00319 -0.00165 3.09500 D5 -1.01473 0.00000 0.00233 -0.00340 -0.00108 -1.01580 D6 0.98355 0.00004 0.00228 -0.00350 -0.00122 0.98233 D7 3.11544 0.00010 -0.00059 0.00413 0.00354 3.11898 D8 -0.04344 0.00006 -0.00057 0.00404 0.00347 -0.03997 D9 -0.00325 0.00009 0.00037 0.00175 0.00212 -0.00113 D10 3.12105 0.00004 0.00038 0.00167 0.00205 3.12310 D11 1.31672 0.00011 -0.00211 0.00511 0.00300 1.31972 D12 -2.86014 0.00011 -0.00220 0.00524 0.00304 -2.85710 D13 -0.85252 0.00000 -0.00297 0.00474 0.00177 -0.85075 D14 -0.85252 0.00000 -0.00297 0.00474 0.00177 -0.85075 D15 1.25380 0.00000 -0.00306 0.00487 0.00181 1.25562 D16 -3.02177 -0.00011 -0.00383 0.00438 0.00055 -3.02122 D17 -2.86014 0.00011 -0.00220 0.00524 0.00304 -2.85710 D18 -0.75381 0.00011 -0.00229 0.00536 0.00308 -0.75074 D19 1.25380 0.00000 -0.00306 0.00487 0.00181 1.25562 D20 -0.02300 -0.00002 0.00245 -0.00546 -0.00301 -0.02601 D21 3.09665 -0.00001 0.00154 -0.00319 -0.00165 3.09500 D22 -2.13610 0.00003 0.00319 -0.00577 -0.00258 -2.13868 D23 0.98355 0.00004 0.00228 -0.00350 -0.00122 0.98233 D24 2.14881 -0.00001 0.00323 -0.00567 -0.00244 2.14637 D25 -1.01473 0.00000 0.00233 -0.00340 -0.00108 -1.01580 D26 3.11544 0.00010 -0.00059 0.00413 0.00354 3.11898 D27 -0.04344 0.00006 -0.00057 0.00404 0.00347 -0.03997 D28 -0.00325 0.00009 0.00037 0.00175 0.00212 -0.00113 D29 3.12105 0.00004 0.00038 0.00167 0.00205 3.12310 Item Value Threshold Converged? Maximum Force 0.000489 0.000450 NO RMS Force 0.000140 0.000300 YES Maximum Displacement 0.006882 0.001800 NO RMS Displacement 0.002181 0.001200 NO Predicted change in Energy=-3.819351D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.588291 -0.484861 0.155259 2 6 0 -1.120538 -0.151346 0.325728 3 6 0 -0.706509 1.296944 0.010124 4 6 0 -1.066519 2.341618 1.046292 5 6 0 -1.718040 2.150033 2.173339 6 6 0 -3.551619 0.335040 -0.206932 7 1 0 0.374444 1.318754 -0.109269 8 1 0 -0.811985 -0.403040 1.336574 9 1 0 -0.560147 -0.811781 -0.332284 10 1 0 -2.827133 -1.518353 0.342354 11 1 0 -0.719136 3.332878 0.807788 12 1 0 -4.562245 -0.009575 -0.318261 13 1 0 -1.120159 1.589530 -0.950944 14 1 0 -1.905057 2.960635 2.851917 15 1 0 -2.103907 1.192174 2.460863 16 1 0 -3.382887 1.377384 -0.391612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514791 0.000000 3 C 2.595573 1.539016 0.000000 4 C 3.331473 2.595573 1.514791 0.000000 5 C 3.431129 3.011149 2.535834 1.315834 0.000000 6 C 1.315834 2.535834 3.011149 3.431129 3.510256 7 H 3.478621 2.141352 1.087746 2.111385 3.206215 8 H 2.134822 1.086446 2.158829 2.771678 2.835365 9 H 2.111385 1.087746 2.141352 3.478621 4.048605 10 H 1.077105 2.186653 3.540243 4.300543 4.247310 11 H 4.300543 3.540243 2.186653 1.077105 2.064379 12 H 2.084853 3.504307 4.084302 4.428342 4.354477 13 H 2.771678 2.158829 1.086446 2.134822 3.229980 14 H 4.428342 4.084302 3.504307 2.084853 1.073554 15 H 2.891864 2.707556 2.823087 2.097238 1.071941 16 H 2.097238 2.823087 2.707556 2.891864 3.153994 6 7 8 9 10 6 C 0.000000 7 H 4.048605 0.000000 8 H 3.229980 2.542174 0.000000 9 H 3.206215 2.337172 1.736542 0.000000 10 H 2.064379 4.301539 2.508629 2.468524 0.000000 11 H 4.247310 2.468524 3.774297 4.301539 5.309870 12 H 1.073554 5.116545 4.117978 4.081730 2.392371 13 H 2.835365 1.736542 3.049270 2.542174 3.774297 14 H 4.354477 4.081730 3.847776 5.116545 5.216269 15 H 3.153994 3.572650 2.340469 3.768381 3.515407 16 H 1.071941 3.768381 3.572965 3.572650 3.038563 11 12 13 14 15 11 H 0.000000 12 H 5.216269 0.000000 13 H 2.508629 3.847776 0.000000 14 H 2.392371 5.092428 4.117978 0.000000 15 H 3.038563 3.900147 3.572965 1.822065 0.000000 16 H 3.515407 1.822065 2.340469 3.900147 3.131566 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.630757 -0.049296 0.339572 2 6 0 0.574410 1.022606 0.512051 3 6 0 -0.574410 1.022606 -0.512051 4 6 0 -1.630757 -0.049296 -0.339572 5 6 0 -1.658776 -0.996334 0.573530 6 6 0 1.658776 -0.996334 -0.573530 7 1 0 -1.077477 1.985183 -0.452368 8 1 0 0.163385 0.960972 1.515855 9 1 0 1.077477 1.985183 0.452368 10 1 0 2.439085 0.014358 1.048593 11 1 0 -2.439085 0.014358 -1.048593 12 1 0 2.469293 -1.698699 -0.621126 13 1 0 -0.163385 0.960972 -1.515855 14 1 0 -2.469293 -1.698699 0.621126 15 1 0 -0.877759 -1.123674 1.296617 16 1 0 0.877759 -1.123674 -1.296617 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2910305 2.5998157 2.1674656 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 223.7991384192 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.77D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\gauche 1 t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000259 0.000000 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=4723737. 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) = -231.687715566 A.U. after 8 cycles NFock= 8 Conv=0.72D-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 -0.000001028 0.000056756 0.000047509 2 6 0.000005238 -0.000167321 -0.000181455 3 6 0.000221964 0.000078919 0.000073842 4 6 -0.000065280 -0.000030955 -0.000016100 5 6 0.000073222 0.000018385 -0.000005488 6 6 0.000026606 -0.000057226 -0.000041791 7 1 -0.000035962 -0.000021669 -0.000030111 8 1 -0.000047092 0.000011914 0.000061310 9 1 0.000016672 0.000029174 0.000039248 10 1 -0.000046587 -0.000012433 0.000018252 11 1 -0.000026676 0.000040939 0.000016447 12 1 0.000000718 -0.000008524 -0.000023172 13 1 -0.000070325 0.000033771 -0.000005698 14 1 0.000021102 0.000000034 0.000012836 15 1 -0.000043689 0.000025930 -0.000008149 16 1 -0.000028881 0.000002305 0.000042519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000221964 RMS 0.000060160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000149083 RMS 0.000040205 Search for a local minimum. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 DE= -3.41D-06 DEPred=-3.82D-06 R= 8.93D-01 TightC=F SS= 1.41D+00 RLast= 1.38D-02 DXNew= 2.3084D+00 4.1498D-02 Trust test= 8.93D-01 RLast= 1.38D-02 DXMaxT set to 1.37D+00 ITU= 1 1 1 1 1 1 1 1 0 0 0 Eigenvalues --- 0.00200 0.00237 0.00967 0.01266 0.01604 Eigenvalues --- 0.02681 0.02682 0.03175 0.03515 0.04788 Eigenvalues --- 0.04963 0.05129 0.05207 0.09851 0.11059 Eigenvalues --- 0.13192 0.13965 0.14899 0.15578 0.15998 Eigenvalues --- 0.16000 0.16000 0.16240 0.19877 0.21998 Eigenvalues --- 0.22001 0.24421 0.28519 0.31887 0.35766 Eigenvalues --- 0.36655 0.37226 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37282 0.38524 0.40581 Eigenvalues --- 0.53930 0.63156 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-2.50289359D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.99495 0.03219 -0.03087 0.00156 0.00218 Iteration 1 RMS(Cart)= 0.00202244 RMS(Int)= 0.00000153 Iteration 2 RMS(Cart)= 0.00000199 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86254 0.00005 0.00004 0.00001 0.00005 2.86259 R2 2.48657 -0.00003 0.00007 -0.00001 0.00006 2.48663 R3 2.03543 0.00003 -0.00002 0.00006 0.00004 2.03547 R4 2.90832 0.00015 0.00012 0.00013 0.00025 2.90857 R5 2.05308 0.00004 -0.00005 0.00013 0.00008 2.05317 R6 2.05554 -0.00003 -0.00002 -0.00014 -0.00016 2.05538 R7 2.86254 0.00005 0.00004 0.00001 0.00005 2.86259 R8 2.05554 -0.00003 -0.00002 -0.00014 -0.00016 2.05538 R9 2.05308 0.00004 -0.00005 0.00013 0.00008 2.05317 R10 2.48657 -0.00003 0.00007 -0.00001 0.00006 2.48663 R11 2.03543 0.00003 -0.00002 0.00006 0.00004 2.03547 R12 2.02872 0.00000 -0.00001 0.00001 0.00000 2.02873 R13 2.02567 -0.00001 -0.00002 0.00000 -0.00002 2.02565 R14 2.02872 0.00000 -0.00001 0.00001 0.00000 2.02873 R15 2.02567 -0.00001 -0.00002 0.00000 -0.00002 2.02565 A1 2.21825 0.00008 -0.00008 0.00030 0.00022 2.21847 A2 1.98949 0.00000 0.00012 0.00004 0.00016 1.98965 A3 2.07527 -0.00008 -0.00004 -0.00035 -0.00038 2.07489 A4 2.03173 0.00010 -0.00007 -0.00002 -0.00009 2.03164 A5 1.90592 -0.00005 -0.00004 -0.00033 -0.00038 1.90554 A6 1.87280 -0.00001 -0.00004 0.00063 0.00059 1.87339 A7 1.90965 -0.00003 -0.00002 -0.00025 -0.00027 1.90938 A8 1.88464 -0.00003 0.00014 -0.00012 0.00003 1.88467 A9 1.85029 0.00002 0.00004 0.00013 0.00017 1.85046 A10 2.03173 0.00010 -0.00007 -0.00002 -0.00009 2.03164 A11 1.88464 -0.00003 0.00014 -0.00012 0.00003 1.88467 A12 1.90965 -0.00003 -0.00002 -0.00025 -0.00027 1.90938 A13 1.87280 -0.00001 -0.00004 0.00063 0.00059 1.87339 A14 1.90592 -0.00005 -0.00004 -0.00033 -0.00038 1.90554 A15 1.85029 0.00002 0.00004 0.00013 0.00017 1.85046 A16 2.21825 0.00008 -0.00008 0.00030 0.00022 2.21847 A17 1.98949 0.00000 0.00012 0.00004 0.00016 1.98965 A18 2.07527 -0.00008 -0.00004 -0.00035 -0.00038 2.07489 A19 2.11498 -0.00002 -0.00002 -0.00005 -0.00007 2.11490 A20 2.13896 0.00003 -0.00003 0.00019 0.00016 2.13912 A21 2.02913 -0.00001 0.00005 -0.00015 -0.00010 2.02903 A22 2.11498 -0.00002 -0.00002 -0.00005 -0.00007 2.11490 A23 2.13896 0.00003 -0.00003 0.00019 0.00016 2.13912 A24 2.02913 -0.00001 0.00005 -0.00015 -0.00010 2.02903 D1 -0.02601 0.00002 -0.00009 -0.00121 -0.00129 -0.02730 D2 2.14637 0.00001 -0.00020 -0.00184 -0.00204 2.14433 D3 -2.13868 0.00000 -0.00019 -0.00153 -0.00172 -2.14039 D4 3.09500 0.00000 -0.00001 -0.00169 -0.00169 3.09331 D5 -1.01580 0.00000 -0.00012 -0.00232 -0.00244 -1.01824 D6 0.98233 -0.00001 -0.00011 -0.00200 -0.00212 0.98022 D7 3.11898 -0.00003 0.00003 -0.00050 -0.00047 3.11851 D8 -0.03997 -0.00005 0.00011 -0.00126 -0.00115 -0.04112 D9 -0.00113 -0.00002 -0.00006 -0.00001 -0.00006 -0.00120 D10 3.12310 -0.00003 0.00002 -0.00077 -0.00074 3.12236 D11 1.31972 0.00000 0.00029 0.00250 0.00278 1.32251 D12 -2.85710 0.00002 0.00030 0.00321 0.00351 -2.85359 D13 -0.85075 0.00001 0.00042 0.00317 0.00359 -0.84716 D14 -0.85075 0.00001 0.00042 0.00317 0.00359 -0.84716 D15 1.25562 0.00004 0.00043 0.00389 0.00431 1.25993 D16 -3.02122 0.00003 0.00054 0.00385 0.00439 -3.01683 D17 -2.85710 0.00002 0.00030 0.00321 0.00351 -2.85359 D18 -0.75074 0.00004 0.00031 0.00392 0.00423 -0.74650 D19 1.25562 0.00004 0.00043 0.00389 0.00431 1.25993 D20 -0.02601 0.00002 -0.00009 -0.00121 -0.00129 -0.02730 D21 3.09500 0.00000 -0.00001 -0.00169 -0.00169 3.09331 D22 -2.13868 0.00000 -0.00019 -0.00153 -0.00172 -2.14039 D23 0.98233 -0.00001 -0.00011 -0.00200 -0.00212 0.98022 D24 2.14637 0.00001 -0.00020 -0.00184 -0.00204 2.14433 D25 -1.01580 0.00000 -0.00012 -0.00232 -0.00244 -1.01824 D26 3.11898 -0.00003 0.00003 -0.00050 -0.00047 3.11851 D27 -0.03997 -0.00005 0.00011 -0.00126 -0.00115 -0.04112 D28 -0.00113 -0.00002 -0.00006 -0.00001 -0.00006 -0.00120 D29 3.12310 -0.00003 0.00002 -0.00077 -0.00074 3.12236 Item Value Threshold Converged? Maximum Force 0.000149 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.005753 0.001800 NO RMS Displacement 0.002023 0.001200 NO Predicted change in Energy=-5.697922D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.588329 -0.485415 0.154342 2 6 0 -1.120879 -0.151196 0.326291 3 6 0 -0.707137 1.297172 0.010020 4 6 0 -1.065591 2.341825 1.046787 5 6 0 -1.716657 2.150719 2.174217 6 6 0 -3.551984 0.333958 -0.208293 7 1 0 0.373479 1.318761 -0.111684 8 1 0 -0.813975 -0.401439 1.338046 9 1 0 -0.558926 -0.811887 -0.329990 10 1 0 -2.826892 -1.519197 0.340302 11 1 0 -0.717136 3.332850 0.808779 12 1 0 -4.562160 -0.011520 -0.321028 13 1 0 -1.122982 1.589802 -0.950137 14 1 0 -1.902013 2.961362 2.853203 15 1 0 -2.104308 1.193510 2.461467 16 1 0 -3.384241 1.376730 -0.391386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514819 0.000000 3 C 2.595636 1.539149 0.000000 4 C 3.332938 2.595636 1.514819 0.000000 5 C 3.433498 3.011410 2.536025 1.315867 0.000000 6 C 1.315867 2.536025 3.011410 3.433498 3.513601 7 H 3.478236 2.141425 1.087662 2.111785 3.207205 8 H 2.134605 1.086490 2.158784 2.770134 2.833289 9 H 2.111785 1.087662 2.141425 3.478236 4.048262 10 H 1.077126 2.186802 3.540392 4.302185 4.250194 11 H 4.302185 3.540392 2.186802 1.077126 2.064194 12 H 2.084842 3.504418 4.084540 4.431157 4.358717 13 H 2.770134 2.158784 1.086490 2.134605 3.229344 14 H 4.431157 4.084540 3.504418 2.084842 1.073555 15 H 2.894113 2.708199 2.823548 2.097350 1.071930 16 H 2.097350 2.823548 2.708199 2.894113 3.156297 6 7 8 9 10 6 C 0.000000 7 H 4.048262 0.000000 8 H 3.229344 2.543787 0.000000 9 H 3.207205 2.335958 1.736624 0.000000 10 H 2.064194 4.301241 2.509325 2.468450 0.000000 11 H 4.250194 2.468450 3.772853 4.301241 5.311582 12 H 1.073555 5.116054 4.117458 4.082469 2.391988 13 H 2.833289 1.736624 3.048985 2.543787 3.772853 14 H 4.358717 4.082469 3.845512 5.116054 5.219721 15 H 3.156297 3.574384 2.338995 3.768562 3.518558 16 H 1.071930 3.768562 3.571987 3.574384 3.038486 11 12 13 14 15 11 H 0.000000 12 H 5.219721 0.000000 13 H 2.509325 3.845512 0.000000 14 H 2.391988 5.098054 4.117458 0.000000 15 H 3.038486 3.903257 3.571987 1.821999 0.000000 16 H 3.518558 1.821999 2.338995 3.903257 3.132183 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.631426 -0.048893 0.339953 2 6 0 0.573968 1.021918 0.512645 3 6 0 -0.573968 1.021918 -0.512645 4 6 0 -1.631426 -0.048893 -0.339953 5 6 0 -1.660647 -0.995856 0.573236 6 6 0 1.660647 -0.995856 -0.573236 7 1 0 -1.075714 1.985213 -0.454988 8 1 0 0.161789 0.958030 1.515883 9 1 0 1.075714 1.985213 0.454988 10 1 0 2.439982 0.015553 1.048672 11 1 0 -2.439982 0.015553 -1.048672 12 1 0 2.472227 -1.696983 -0.620994 13 1 0 -0.161789 0.958030 -1.515883 14 1 0 -2.472227 -1.696983 0.620994 15 1 0 -0.879461 -1.124823 1.295836 16 1 0 0.879461 -1.124823 -1.295836 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2944347 2.5966332 2.1660777 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 223.7730930422 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\gauche 1 t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000218 0.000000 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=4723737. 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) = -231.687716103 A.U. after 7 cycles NFock= 7 Conv=0.72D-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 -0.000022543 0.000022414 -0.000061702 2 6 -0.000021988 -0.000049739 -0.000010262 3 6 0.000025225 0.000048480 0.000008730 4 6 0.000019575 -0.000021260 0.000063104 5 6 0.000007927 0.000018736 -0.000075869 6 6 0.000045240 -0.000039423 0.000050686 7 1 -0.000004106 0.000029041 0.000010803 8 1 -0.000006395 -0.000014755 0.000016346 9 1 -0.000025729 -0.000017432 0.000003328 10 1 -0.000006645 -0.000010083 0.000018001 11 1 -0.000009705 0.000016445 -0.000010256 12 1 -0.000000786 -0.000007273 -0.000005330 13 1 -0.000005812 0.000019504 -0.000010565 14 1 0.000007428 0.000004689 0.000002185 15 1 -0.000001545 -0.000009320 0.000006845 16 1 -0.000000143 0.000009977 -0.000006045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075869 RMS 0.000026014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000111560 RMS 0.000022002 Search for a local minimum. Step number 12 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 DE= -5.36D-07 DEPred=-5.70D-07 R= 9.41D-01 Trust test= 9.41D-01 RLast= 1.35D-02 DXMaxT set to 1.37D+00 ITU= 0 1 1 1 1 1 1 1 1 0 0 0 Eigenvalues --- 0.00201 0.00237 0.00937 0.01265 0.01904 Eigenvalues --- 0.02681 0.02682 0.03244 0.03516 0.04702 Eigenvalues --- 0.04930 0.05121 0.05207 0.09850 0.11480 Eigenvalues --- 0.13191 0.14020 0.14876 0.15313 0.15998 Eigenvalues --- 0.16000 0.16000 0.16339 0.19946 0.21999 Eigenvalues --- 0.22001 0.24195 0.28519 0.32659 0.34111 Eigenvalues --- 0.36675 0.37161 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.38227 0.39559 Eigenvalues --- 0.53930 0.62012 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-5.94094582D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.92843 0.09971 -0.02259 -0.01611 0.01056 Iteration 1 RMS(Cart)= 0.00037428 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86259 -0.00001 -0.00002 -0.00002 -0.00004 2.86255 R2 2.48663 -0.00007 0.00001 -0.00010 -0.00009 2.48654 R3 2.03547 0.00001 -0.00001 0.00006 0.00005 2.03552 R4 2.90857 0.00011 0.00007 0.00024 0.00031 2.90888 R5 2.05317 0.00002 0.00004 0.00001 0.00005 2.05322 R6 2.05538 0.00000 -0.00002 -0.00001 -0.00003 2.05535 R7 2.86259 -0.00001 -0.00002 -0.00002 -0.00004 2.86255 R8 2.05538 0.00000 -0.00002 -0.00001 -0.00003 2.05535 R9 2.05317 0.00002 0.00004 0.00001 0.00005 2.05322 R10 2.48663 -0.00007 0.00001 -0.00010 -0.00009 2.48654 R11 2.03547 0.00001 -0.00001 0.00006 0.00005 2.03552 R12 2.02873 0.00000 0.00000 0.00001 0.00001 2.02874 R13 2.02565 0.00001 -0.00001 0.00005 0.00003 2.02569 R14 2.02873 0.00000 0.00000 0.00001 0.00001 2.02874 R15 2.02565 0.00001 -0.00001 0.00005 0.00003 2.02569 A1 2.21847 0.00001 0.00000 0.00010 0.00010 2.21857 A2 1.98965 0.00000 0.00001 -0.00005 -0.00004 1.98961 A3 2.07489 -0.00001 0.00000 -0.00005 -0.00005 2.07484 A4 2.03164 0.00004 -0.00002 0.00016 0.00014 2.03178 A5 1.90554 -0.00002 0.00001 -0.00017 -0.00016 1.90538 A6 1.87339 -0.00003 -0.00009 -0.00003 -0.00012 1.87327 A7 1.90938 0.00000 0.00004 -0.00003 0.00001 1.90939 A8 1.88467 0.00001 0.00005 0.00005 0.00010 1.88477 A9 1.85046 0.00000 0.00001 0.00001 0.00002 1.85048 A10 2.03164 0.00004 -0.00002 0.00016 0.00014 2.03178 A11 1.88467 0.00001 0.00005 0.00005 0.00010 1.88477 A12 1.90938 0.00000 0.00004 -0.00003 0.00001 1.90939 A13 1.87339 -0.00003 -0.00009 -0.00003 -0.00012 1.87327 A14 1.90554 -0.00002 0.00001 -0.00017 -0.00016 1.90538 A15 1.85046 0.00000 0.00001 0.00001 0.00002 1.85048 A16 2.21847 0.00001 0.00000 0.00010 0.00010 2.21857 A17 1.98965 0.00000 0.00001 -0.00005 -0.00004 1.98961 A18 2.07489 -0.00001 0.00000 -0.00005 -0.00005 2.07484 A19 2.11490 -0.00001 0.00003 -0.00010 -0.00006 2.11484 A20 2.13912 0.00001 -0.00002 0.00009 0.00007 2.13919 A21 2.02903 0.00000 -0.00002 0.00001 0.00000 2.02903 A22 2.11490 -0.00001 0.00003 -0.00010 -0.00006 2.11484 A23 2.13912 0.00001 -0.00002 0.00009 0.00007 2.13919 A24 2.02903 0.00000 -0.00002 0.00001 0.00000 2.02903 D1 -0.02730 0.00000 -0.00034 -0.00020 -0.00055 -0.02785 D2 2.14433 0.00000 -0.00030 -0.00027 -0.00057 2.14376 D3 -2.14039 -0.00002 -0.00033 -0.00036 -0.00069 -2.14108 D4 3.09331 0.00001 -0.00005 0.00021 0.00016 3.09347 D5 -1.01824 0.00002 -0.00001 0.00015 0.00014 -1.01810 D6 0.98022 -0.00001 -0.00004 0.00005 0.00002 0.98024 D7 3.11851 0.00000 0.00032 -0.00014 0.00018 3.11869 D8 -0.04112 0.00001 0.00013 0.00051 0.00064 -0.04048 D9 -0.00120 -0.00001 0.00002 -0.00057 -0.00056 -0.00175 D10 3.12236 0.00000 -0.00017 0.00007 -0.00010 3.12226 D11 1.32251 0.00000 0.00006 -0.00006 0.00000 1.32251 D12 -2.85359 -0.00001 -0.00003 0.00005 0.00003 -2.85357 D13 -0.84716 0.00000 0.00003 0.00007 0.00011 -0.84705 D14 -0.84716 0.00000 0.00003 0.00007 0.00011 -0.84705 D15 1.25993 0.00000 -0.00006 0.00019 0.00013 1.26006 D16 -3.01683 0.00001 0.00000 0.00021 0.00021 -3.01662 D17 -2.85359 -0.00001 -0.00003 0.00005 0.00003 -2.85357 D18 -0.74650 -0.00001 -0.00012 0.00017 0.00005 -0.74646 D19 1.25993 0.00000 -0.00006 0.00019 0.00013 1.26006 D20 -0.02730 0.00000 -0.00034 -0.00020 -0.00055 -0.02785 D21 3.09331 0.00001 -0.00005 0.00021 0.00016 3.09347 D22 -2.14039 -0.00002 -0.00033 -0.00036 -0.00069 -2.14108 D23 0.98022 -0.00001 -0.00004 0.00005 0.00002 0.98024 D24 2.14433 0.00000 -0.00030 -0.00027 -0.00057 2.14376 D25 -1.01824 0.00002 -0.00001 0.00015 0.00014 -1.01810 D26 3.11851 0.00000 0.00032 -0.00014 0.00018 3.11869 D27 -0.04112 0.00001 0.00013 0.00051 0.00064 -0.04048 D28 -0.00120 -0.00001 0.00002 -0.00057 -0.00056 -0.00175 D29 3.12236 0.00000 -0.00017 0.00007 -0.00010 3.12226 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.000917 0.001800 YES RMS Displacement 0.000374 0.001200 YES Predicted change in Energy=-7.536209D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5148 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3159 -DE/DX = -0.0001 ! ! R3 R(1,10) 1.0771 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5391 -DE/DX = 0.0001 ! ! R5 R(2,8) 1.0865 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0877 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5148 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0877 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0865 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3159 -DE/DX = -0.0001 ! ! R11 R(4,11) 1.0771 -DE/DX = 0.0 ! ! R12 R(5,14) 1.0736 -DE/DX = 0.0 ! ! R13 R(5,15) 1.0719 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0736 -DE/DX = 0.0 ! ! R15 R(6,16) 1.0719 -DE/DX = 0.0 ! ! A1 A(2,1,6) 127.1088 -DE/DX = 0.0 ! ! A2 A(2,1,10) 113.9985 -DE/DX = 0.0 ! ! A3 A(6,1,10) 118.8822 -DE/DX = 0.0 ! ! A4 A(1,2,3) 116.4042 -DE/DX = 0.0 ! ! A5 A(1,2,8) 109.1794 -DE/DX = 0.0 ! ! A6 A(1,2,9) 107.3371 -DE/DX = 0.0 ! ! A7 A(3,2,8) 109.3997 -DE/DX = 0.0 ! ! A8 A(3,2,9) 107.9834 -DE/DX = 0.0 ! ! A9 A(8,2,9) 106.0235 -DE/DX = 0.0 ! ! A10 A(2,3,4) 116.4042 -DE/DX = 0.0 ! ! A11 A(2,3,7) 107.9834 -DE/DX = 0.0 ! ! A12 A(2,3,13) 109.3997 -DE/DX = 0.0 ! ! A13 A(4,3,7) 107.3371 -DE/DX = 0.0 ! ! A14 A(4,3,13) 109.1794 -DE/DX = 0.0 ! ! A15 A(7,3,13) 106.0235 -DE/DX = 0.0 ! ! A16 A(3,4,5) 127.1088 -DE/DX = 0.0 ! ! A17 A(3,4,11) 113.9985 -DE/DX = 0.0 ! ! A18 A(5,4,11) 118.8822 -DE/DX = 0.0 ! ! A19 A(4,5,14) 121.1751 -DE/DX = 0.0 ! ! A20 A(4,5,15) 122.5626 -DE/DX = 0.0 ! ! A21 A(14,5,15) 116.2548 -DE/DX = 0.0 ! ! A22 A(1,6,12) 121.1751 -DE/DX = 0.0 ! ! A23 A(1,6,16) 122.5626 -DE/DX = 0.0 ! ! A24 A(12,6,16) 116.2548 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.5644 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 122.8611 -DE/DX = 0.0 ! ! D3 D(6,1,2,9) -122.6355 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 177.2335 -DE/DX = 0.0 ! ! D5 D(10,1,2,8) -58.341 -DE/DX = 0.0 ! ! D6 D(10,1,2,9) 56.1624 -DE/DX = 0.0 ! ! D7 D(2,1,6,12) 178.6773 -DE/DX = 0.0 ! ! D8 D(2,1,6,16) -2.3561 -DE/DX = 0.0 ! ! D9 D(10,1,6,12) -0.0685 -DE/DX = 0.0 ! ! D10 D(10,1,6,16) 178.898 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 75.774 -DE/DX = 0.0 ! ! D12 D(1,2,3,7) -163.4988 -DE/DX = 0.0 ! ! D13 D(1,2,3,13) -48.5387 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -48.5387 -DE/DX = 0.0 ! ! D15 D(8,2,3,7) 72.1885 -DE/DX = 0.0 ! ! D16 D(8,2,3,13) -172.8515 -DE/DX = 0.0 ! ! D17 D(9,2,3,4) -163.4988 -DE/DX = 0.0 ! ! D18 D(9,2,3,7) -42.7715 -DE/DX = 0.0 ! ! D19 D(9,2,3,13) 72.1885 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -1.5644 -DE/DX = 0.0 ! ! D21 D(2,3,4,11) 177.2335 -DE/DX = 0.0 ! ! D22 D(7,3,4,5) -122.6355 -DE/DX = 0.0 ! ! D23 D(7,3,4,11) 56.1624 -DE/DX = 0.0 ! ! D24 D(13,3,4,5) 122.8611 -DE/DX = 0.0 ! ! D25 D(13,3,4,11) -58.341 -DE/DX = 0.0 ! ! D26 D(3,4,5,14) 178.6773 -DE/DX = 0.0 ! ! D27 D(3,4,5,15) -2.3561 -DE/DX = 0.0 ! ! D28 D(11,4,5,14) -0.0685 -DE/DX = 0.0 ! ! D29 D(11,4,5,15) 178.898 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.588329 -0.485415 0.154342 2 6 0 -1.120879 -0.151196 0.326291 3 6 0 -0.707137 1.297172 0.010020 4 6 0 -1.065591 2.341825 1.046787 5 6 0 -1.716657 2.150719 2.174217 6 6 0 -3.551984 0.333958 -0.208293 7 1 0 0.373479 1.318761 -0.111684 8 1 0 -0.813975 -0.401439 1.338046 9 1 0 -0.558926 -0.811887 -0.329990 10 1 0 -2.826892 -1.519197 0.340302 11 1 0 -0.717136 3.332850 0.808779 12 1 0 -4.562160 -0.011520 -0.321028 13 1 0 -1.122982 1.589802 -0.950137 14 1 0 -1.902013 2.961362 2.853203 15 1 0 -2.104308 1.193510 2.461467 16 1 0 -3.384241 1.376730 -0.391386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514819 0.000000 3 C 2.595636 1.539149 0.000000 4 C 3.332938 2.595636 1.514819 0.000000 5 C 3.433498 3.011410 2.536025 1.315867 0.000000 6 C 1.315867 2.536025 3.011410 3.433498 3.513601 7 H 3.478236 2.141425 1.087662 2.111785 3.207205 8 H 2.134605 1.086490 2.158784 2.770134 2.833289 9 H 2.111785 1.087662 2.141425 3.478236 4.048262 10 H 1.077126 2.186802 3.540392 4.302185 4.250194 11 H 4.302185 3.540392 2.186802 1.077126 2.064194 12 H 2.084842 3.504418 4.084540 4.431157 4.358717 13 H 2.770134 2.158784 1.086490 2.134605 3.229344 14 H 4.431157 4.084540 3.504418 2.084842 1.073555 15 H 2.894113 2.708199 2.823548 2.097350 1.071930 16 H 2.097350 2.823548 2.708199 2.894113 3.156297 6 7 8 9 10 6 C 0.000000 7 H 4.048262 0.000000 8 H 3.229344 2.543787 0.000000 9 H 3.207205 2.335958 1.736624 0.000000 10 H 2.064194 4.301241 2.509325 2.468450 0.000000 11 H 4.250194 2.468450 3.772853 4.301241 5.311582 12 H 1.073555 5.116054 4.117458 4.082469 2.391988 13 H 2.833289 1.736624 3.048985 2.543787 3.772853 14 H 4.358717 4.082469 3.845512 5.116054 5.219721 15 H 3.156297 3.574384 2.338995 3.768562 3.518558 16 H 1.071930 3.768562 3.571987 3.574384 3.038486 11 12 13 14 15 11 H 0.000000 12 H 5.219721 0.000000 13 H 2.509325 3.845512 0.000000 14 H 2.391988 5.098054 4.117458 0.000000 15 H 3.038486 3.903257 3.571987 1.821999 0.000000 16 H 3.518558 1.821999 2.338995 3.903257 3.132183 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.631426 -0.048893 0.339953 2 6 0 0.573968 1.021918 0.512645 3 6 0 -0.573968 1.021918 -0.512645 4 6 0 -1.631426 -0.048893 -0.339953 5 6 0 -1.660647 -0.995856 0.573236 6 6 0 1.660647 -0.995856 -0.573236 7 1 0 -1.075714 1.985213 -0.454988 8 1 0 0.161789 0.958030 1.515883 9 1 0 1.075714 1.985213 0.454988 10 1 0 2.439982 0.015553 1.048672 11 1 0 -2.439982 0.015553 -1.048672 12 1 0 2.472227 -1.696983 -0.620994 13 1 0 -0.161789 0.958030 -1.515883 14 1 0 -2.472227 -1.696983 0.620994 15 1 0 -0.879461 -1.124823 1.295836 16 1 0 0.879461 -1.124823 -1.295836 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2944347 2.5966332 2.1660777 ********************************************************************** 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 -- -11.17060 -11.17048 -11.16868 -11.16843 -11.15250 Alpha occ. eigenvalues -- -11.15248 -1.09942 -1.04286 -0.97396 -0.88531 Alpha occ. eigenvalues -- -0.76333 -0.72001 -0.65810 -0.64877 -0.59783 Alpha occ. eigenvalues -- -0.58970 -0.54559 -0.53764 -0.49748 -0.47443 Alpha occ. eigenvalues -- -0.45867 -0.36994 -0.34765 Alpha virt. eigenvalues -- 0.19445 0.19968 0.26776 0.29716 0.31370 Alpha virt. eigenvalues -- 0.32282 0.34369 0.36166 0.36920 0.38838 Alpha virt. eigenvalues -- 0.39062 0.39237 0.40771 0.51502 0.52367 Alpha virt. eigenvalues -- 0.58871 0.64708 0.85311 0.90948 0.91951 Alpha virt. eigenvalues -- 0.94942 0.99228 1.03980 1.05956 1.07815 Alpha virt. eigenvalues -- 1.09178 1.09408 1.11294 1.11755 1.15045 Alpha virt. eigenvalues -- 1.19443 1.21594 1.33702 1.33740 1.36438 Alpha virt. eigenvalues -- 1.37472 1.38142 1.40896 1.42921 1.43971 Alpha virt. eigenvalues -- 1.44873 1.48467 1.51479 1.63185 1.65935 Alpha virt. eigenvalues -- 1.70902 1.78136 1.99484 2.04425 2.26764 Alpha virt. eigenvalues -- 2.65533 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.255862 0.268280 -0.072174 0.003953 -0.001534 0.548284 2 C 0.268280 5.429769 0.257304 -0.072174 -0.003172 -0.069816 3 C -0.072174 0.257304 5.429769 0.268280 -0.069816 -0.003172 4 C 0.003953 -0.072174 0.268280 5.255862 0.548284 -0.001534 5 C -0.001534 -0.003172 -0.069816 0.548284 5.202859 -0.002597 6 C 0.548284 -0.069816 -0.003172 -0.001534 -0.002597 5.202859 7 H 0.003276 -0.041988 0.390280 -0.050645 0.001054 -0.000034 8 H -0.048593 0.382916 -0.042191 -0.002282 0.002151 0.000876 9 H -0.050645 0.390280 -0.041988 0.003276 -0.000034 0.001054 10 H 0.403811 -0.042417 0.002274 -0.000068 0.000024 -0.044973 11 H -0.000068 0.002274 -0.042417 0.403811 -0.044973 0.000024 12 H -0.052350 0.002537 0.000014 0.000007 0.000034 0.397001 13 H -0.002282 -0.042191 0.382916 -0.048593 0.000876 0.002151 14 H 0.000007 0.000014 0.002537 -0.052350 0.397001 0.000034 15 H 0.001306 -0.001321 -0.002900 -0.049626 0.396640 0.001269 16 H -0.049626 -0.002900 -0.001321 0.001306 0.001269 0.396640 7 8 9 10 11 12 1 C 0.003276 -0.048593 -0.050645 0.403811 -0.000068 -0.052350 2 C -0.041988 0.382916 0.390280 -0.042417 0.002274 0.002537 3 C 0.390280 -0.042191 -0.041988 0.002274 -0.042417 0.000014 4 C -0.050645 -0.002282 0.003276 -0.000068 0.403811 0.000007 5 C 0.001054 0.002151 -0.000034 0.000024 -0.044973 0.000034 6 C -0.000034 0.000876 0.001054 -0.044973 0.000024 0.397001 7 H 0.506690 -0.001064 -0.003295 -0.000028 -0.000821 0.000000 8 H -0.001064 0.509656 -0.028477 -0.000361 0.000023 -0.000053 9 H -0.003295 -0.028477 0.506690 -0.000821 -0.000028 -0.000058 10 H -0.000028 -0.000361 -0.000821 0.465880 0.000000 -0.002727 11 H -0.000821 0.000023 -0.000028 0.000000 0.465880 0.000000 12 H 0.000000 -0.000053 -0.000058 -0.002727 0.000000 0.468710 13 H -0.028477 0.003381 -0.001064 0.000023 -0.000361 -0.000044 14 H -0.000058 -0.000044 0.000000 0.000000 -0.002727 0.000000 15 H 0.000025 0.000036 0.000093 0.000027 0.002265 0.000010 16 H 0.000093 0.000042 0.000025 0.002265 0.000027 -0.021470 13 14 15 16 1 C -0.002282 0.000007 0.001306 -0.049626 2 C -0.042191 0.000014 -0.001321 -0.002900 3 C 0.382916 0.002537 -0.002900 -0.001321 4 C -0.048593 -0.052350 -0.049626 0.001306 5 C 0.000876 0.397001 0.396640 0.001269 6 C 0.002151 0.000034 0.001269 0.396640 7 H -0.028477 -0.000058 0.000025 0.000093 8 H 0.003381 -0.000044 0.000036 0.000042 9 H -0.001064 0.000000 0.000093 0.000025 10 H 0.000023 0.000000 0.000027 0.002265 11 H -0.000361 -0.002727 0.002265 0.000027 12 H -0.000044 0.000000 0.000010 -0.021470 13 H 0.509656 -0.000053 0.000042 0.000036 14 H -0.000053 0.468710 -0.021470 0.000010 15 H 0.000042 -0.021470 0.455065 0.000022 16 H 0.000036 0.000010 0.000022 0.455065 Mulliken charges: 1 1 C -0.207508 2 C -0.457396 3 C -0.457396 4 C -0.207508 5 C -0.428067 6 C -0.428067 7 H 0.224993 8 H 0.223983 9 H 0.224993 10 H 0.217092 11 H 0.217092 12 H 0.208387 13 H 0.223983 14 H 0.208387 15 H 0.218517 16 H 0.218517 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009583 2 C -0.008420 3 C -0.008420 4 C 0.009583 5 C -0.001163 6 C -0.001163 Electronic spatial extent (au): = 654.9246 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.4557 Z= 0.0000 Tot= 0.4557 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.6965 YY= -38.4502 ZZ= -38.4964 XY= 0.0000 XZ= 2.1547 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1488 YY= 0.0975 ZZ= 0.0513 XY= 0.0000 XZ= 2.1547 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 2.3652 ZZZ= 0.0000 XYY= 0.0000 XXY= -5.0041 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.5500 YYZ= 0.0000 XYZ= 3.3112 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -515.6348 YYYY= -243.1680 ZZZZ= -130.6031 XXXY= 0.0000 XXXZ= 19.6714 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 5.0524 ZZZY= 0.0000 XXYY= -117.4352 XXZZ= -111.0328 YYZZ= -63.4222 XXYZ= 0.0000 YYXZ= -4.3252 ZZXY= 0.0000 N-N= 2.237730930422D+02 E-N=-9.858041605367D+02 KE= 2.312702644021D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP89|FOpt|RHF|3-21G|C6H10|YW10612|26-Feb-2 016|0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-2.588328638,-0.4854148568,0.1543421981|C,-1.120 8792646,-0.1511959982,0.3262911041|C,-0.7071370658,1.2971715217,0.0100 198715|C,-1.065590703,2.3418249319,1.0467872415|C,-1.7166572165,2.1507 189488,2.1742166219|C,-3.5519835251,0.3339577238,-0.2082925243|H,0.373 4792758,1.3187609482,-0.1116837413|H,-0.8139746205,-0.4014391795,1.338 0461448|H,-0.558925927,-0.8118874183,-0.3299899678|H,-2.8268915389,-1. 5191973184,0.3403018369|H,-0.7171358722,3.332849903,0.8087785014|H,-4. 5621602836,-0.0115197454,-0.3210281362|H,-1.1229815568,1.5898017478,-0 .9501370341|H,-1.902012774,2.9613621207,2.8532026663|H,-2.1043075361,1 .1935102856,2.4614669527|H,-3.3842410834,1.3767296152,-0.3913859556||V ersion=EM64W-G09RevD.01|State=1-A|HF=-231.6877161|RMSD=7.236e-009|RMSF =2.601e-005|Dipole=0.1528524,-0.0594728,-0.0723968|Quadrupole=-0.22205 17,1.3389397,-1.116888,0.2107697,-0.7949827,-0.5953792|PG=C01 [X(C6H10 )]||@ HIGGLEDY-PIGGLEDY NIC'LAUS COPERNICUS LOOKED AT THE UNIVERSE, SPOKE TO THE THRONG; GIVE UP YOUR PTOLOMY, RISE UP AND FOLLOW ME, HELIOCENTRICALLY PTOLEMY'S WRONG. -- NANCY L. STARK Job cpu time: 0 days 0 hours 4 minutes 14.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 26 01:56:59 2016.