Entering Link 1 = C:\G09W\l1.exe PID= 4336. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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. 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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 C.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, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 04-Mar-2013 ****************************************** %chk=H:\Third year computational\Bearpark\15_anti2_opt.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 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 ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -2.83203 -1.68566 0.32265 H -2.48399 -2.61836 -0.06957 H -3.85382 -1.57896 0.62174 C -0.50807 -0.79306 0.01015 H -0.44164 -1.50676 -0.78428 H -0.13454 0.15136 -0.32668 C 0.32935 -1.2787 1.20785 H -0.04417 -2.22312 1.54468 H 0.26292 -0.565 2.00228 C 1.79997 -1.43227 0.77739 C 2.65331 -0.3861 0.89535 H 2.14801 -2.36497 0.38516 H 3.6751 -0.4928 0.59626 H 2.30528 0.5466 1.28758 C -1.97868 -0.63949 0.44061 H -2.32672 0.29321 0.83283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,15) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.07 estimate D2E/DX2 ! ! R6 R(4,7) 1.54 estimate D2E/DX2 ! ! R7 R(4,15) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,9) 1.07 estimate D2E/DX2 ! ! R10 R(7,10) 1.54 estimate D2E/DX2 ! ! R11 R(10,11) 1.3552 estimate D2E/DX2 ! ! R12 R(10,12) 1.07 estimate D2E/DX2 ! ! R13 R(11,13) 1.07 estimate D2E/DX2 ! ! R14 R(11,14) 1.07 estimate D2E/DX2 ! ! R15 R(15,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,15) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,15) 120.0 estimate D2E/DX2 ! ! A4 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A5 A(5,4,7) 109.4712 estimate D2E/DX2 ! ! A6 A(5,4,15) 109.4712 estimate D2E/DX2 ! ! A7 A(6,4,7) 109.4712 estimate D2E/DX2 ! ! A8 A(6,4,15) 109.4712 estimate D2E/DX2 ! ! A9 A(7,4,15) 109.4712 estimate D2E/DX2 ! ! A10 A(4,7,8) 109.4712 estimate D2E/DX2 ! ! A11 A(4,7,9) 109.4712 estimate D2E/DX2 ! ! A12 A(4,7,10) 109.4712 estimate D2E/DX2 ! ! A13 A(8,7,9) 109.4712 estimate D2E/DX2 ! ! A14 A(8,7,10) 109.4712 estimate D2E/DX2 ! ! A15 A(9,7,10) 109.4712 estimate D2E/DX2 ! ! A16 A(7,10,11) 120.0 estimate D2E/DX2 ! ! A17 A(7,10,12) 120.0 estimate D2E/DX2 ! ! A18 A(11,10,12) 120.0 estimate D2E/DX2 ! ! A19 A(10,11,13) 120.0 estimate D2E/DX2 ! ! A20 A(10,11,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,11,14) 120.0 estimate D2E/DX2 ! ! A22 A(1,15,4) 120.0 estimate D2E/DX2 ! ! A23 A(1,15,16) 120.0 estimate D2E/DX2 ! ! A24 A(4,15,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,15,4) 0.0002 estimate D2E/DX2 ! ! D2 D(2,1,15,16) -179.9998 estimate D2E/DX2 ! ! D3 D(3,1,15,4) 179.9999 estimate D2E/DX2 ! ! D4 D(3,1,15,16) -0.0001 estimate D2E/DX2 ! ! D5 D(5,4,7,8) -60.0 estimate D2E/DX2 ! ! D6 D(5,4,7,9) 180.0 estimate D2E/DX2 ! ! D7 D(5,4,7,10) 60.0 estimate D2E/DX2 ! ! D8 D(6,4,7,8) 180.0 estimate D2E/DX2 ! ! D9 D(6,4,7,9) 60.0 estimate D2E/DX2 ! ! D10 D(6,4,7,10) -60.0 estimate D2E/DX2 ! ! D11 D(15,4,7,8) 60.0 estimate D2E/DX2 ! ! D12 D(15,4,7,9) -60.0 estimate D2E/DX2 ! ! D13 D(15,4,7,10) 180.0 estimate D2E/DX2 ! ! D14 D(5,4,15,1) 30.0 estimate D2E/DX2 ! ! D15 D(5,4,15,16) -150.0 estimate D2E/DX2 ! ! D16 D(6,4,15,1) 150.0 estimate D2E/DX2 ! ! D17 D(6,4,15,16) -30.0 estimate D2E/DX2 ! ! D18 D(7,4,15,1) -90.0 estimate D2E/DX2 ! ! D19 D(7,4,15,16) 90.0 estimate D2E/DX2 ! ! D20 D(4,7,10,11) 90.0 estimate D2E/DX2 ! ! D21 D(4,7,10,12) -90.0 estimate D2E/DX2 ! ! D22 D(8,7,10,11) -150.0 estimate D2E/DX2 ! ! D23 D(8,7,10,12) 30.0 estimate D2E/DX2 ! ! D24 D(9,7,10,11) -30.0 estimate D2E/DX2 ! ! D25 D(9,7,10,12) 150.0 estimate D2E/DX2 ! ! D26 D(7,10,11,13) -179.9999 estimate D2E/DX2 ! ! D27 D(7,10,11,14) 0.0002 estimate D2E/DX2 ! ! D28 D(12,10,11,13) 0.0001 estimate D2E/DX2 ! ! D29 D(12,10,11,14) -179.9998 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 -2.832027 -1.685658 0.322648 2 1 0 -2.483990 -2.618360 -0.069573 3 1 0 -3.853820 -1.578958 0.621737 4 6 0 -0.508066 -0.793064 0.010147 5 1 0 -0.441637 -1.506764 -0.784283 6 1 0 -0.134544 0.151356 -0.326681 7 6 0 0.329351 -1.278697 1.207850 8 1 0 -0.044171 -2.223116 1.544678 9 1 0 0.262922 -0.564997 2.002280 10 6 0 1.799970 -1.432266 0.777388 11 6 0 2.653312 -0.386102 0.895349 12 1 0 2.148005 -2.364967 0.385163 13 1 0 3.675105 -0.492802 0.596260 14 1 0 2.305277 0.546598 1.287575 15 6 0 -1.978685 -0.639494 0.440609 16 1 0 -2.326720 0.293207 0.832834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 2.509019 2.691159 3.490808 0.000000 5 H 2.640315 2.432625 3.691219 1.070000 0.000000 6 H 3.327561 3.641062 4.210284 1.070000 1.747303 7 C 3.308098 3.367699 4.234691 1.540000 2.148263 8 H 3.091012 2.952074 3.972428 2.148263 2.468846 9 H 3.695370 4.006795 4.458877 2.148263 3.024610 10 C 4.661157 4.525094 5.657833 2.514809 2.732978 11 C 5.666196 5.683830 6.621218 3.308098 3.695370 12 H 5.026538 4.661156 6.057696 3.109057 2.968226 13 H 6.621218 6.549487 7.606910 4.234690 4.458877 14 H 5.683832 5.898804 6.549488 3.367702 4.006798 15 C 1.355200 2.105120 2.105120 1.540000 2.148263 16 H 2.105120 3.052261 2.425200 2.272510 3.067328 6 7 8 9 10 6 H 0.000000 7 C 2.148263 0.000000 8 H 3.024610 1.070000 0.000000 9 H 2.468846 1.070000 1.747303 0.000000 10 C 2.732978 1.540000 2.148263 2.148263 0.000000 11 C 3.091012 2.509019 3.327561 2.640315 1.355200 12 H 3.471114 2.272510 2.483995 3.067328 1.070000 13 H 3.972427 3.490808 4.210285 3.691219 2.105120 14 H 2.952078 2.691159 3.641061 2.432624 2.105120 15 C 2.148263 2.514809 2.732978 2.732978 3.875582 16 H 2.483995 3.109057 3.471114 2.968226 4.473243 11 12 13 14 15 11 C 0.000000 12 H 2.105120 0.000000 13 H 1.070000 2.425200 0.000000 14 H 1.070000 3.052261 1.853294 0.000000 15 C 4.661157 4.473243 5.657833 4.525096 0.000000 16 H 5.026538 5.223932 6.057696 4.661158 1.070000 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.809078 0.368136 0.000167 2 1 0 2.602238 1.305081 -0.473383 3 1 0 3.775849 0.182495 0.419442 4 6 0 0.455164 -0.316238 -0.534527 5 1 0 0.548759 0.352706 -1.364378 6 1 0 0.027299 -1.238989 -0.866733 7 6 0 -0.455164 0.316238 0.534527 8 1 0 -0.027299 1.238989 0.866733 9 1 0 -0.548759 -0.352706 1.364378 10 6 0 -1.846592 0.583422 -0.068914 11 6 0 -2.809078 -0.368136 -0.000167 12 1 0 -2.053432 1.520366 -0.542467 13 1 0 -3.775849 -0.182496 -0.419443 14 1 0 -2.602239 -1.305079 0.473388 15 6 0 1.846592 -0.583422 0.068914 16 1 0 2.053432 -1.520367 0.542467 --------------------------------------------------------------------- Rotational constants (GHZ): 12.9781204 1.4814250 1.4308006 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.8816349943 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess 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 of the initial guess is 1-A. 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.682792778 A.U. after 11 cycles Convg = 0.5848D-08 -V/T = 2.0024 ********************************************************************** 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 -- -11.17707 -11.17680 -11.16486 -11.16464 -11.16028 Alpha occ. eigenvalues -- -11.16027 -1.09430 -1.04077 -0.96654 -0.86334 Alpha occ. eigenvalues -- -0.75795 -0.75725 -0.66595 -0.62825 -0.61003 Alpha occ. eigenvalues -- -0.56484 -0.54674 -0.52998 -0.51348 -0.48625 Alpha occ. eigenvalues -- -0.45901 -0.36317 -0.34195 Alpha virt. eigenvalues -- 0.17009 0.18826 0.27441 0.29485 0.31030 Alpha virt. eigenvalues -- 0.31812 0.34611 0.34875 0.37056 0.37865 Alpha virt. eigenvalues -- 0.38376 0.39446 0.44134 0.50076 0.51900 Alpha virt. eigenvalues -- 0.55772 0.57806 0.85271 0.91033 0.93309 Alpha virt. eigenvalues -- 0.94372 0.98482 0.99411 1.01540 1.03419 Alpha virt. eigenvalues -- 1.08391 1.08581 1.09899 1.10491 1.12680 Alpha virt. eigenvalues -- 1.18400 1.23633 1.26748 1.31466 1.32725 Alpha virt. eigenvalues -- 1.35396 1.37294 1.39440 1.39515 1.40717 Alpha virt. eigenvalues -- 1.44405 1.46502 1.62618 1.64572 1.73278 Alpha virt. eigenvalues -- 1.78491 1.82295 1.98904 2.16305 2.25961 Alpha virt. eigenvalues -- 2.52071 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.224010 0.400323 0.394136 -0.089784 -0.000156 0.002573 2 H 0.400323 0.464663 -0.018968 -0.001955 0.001547 0.000056 3 H 0.394136 -0.018968 0.463025 0.002482 0.000046 -0.000052 4 C -0.089784 -0.001955 0.002482 5.464798 0.393246 0.385362 5 H -0.000156 0.001547 0.000046 0.393246 0.484753 -0.021018 6 H 0.002573 0.000056 -0.000052 0.385362 -0.021018 0.490856 7 C 0.000046 0.000287 -0.000052 0.228475 -0.045782 -0.045927 8 H 0.002371 0.000379 -0.000016 -0.045927 -0.000956 0.003177 9 H 0.000362 0.000008 -0.000002 -0.045782 0.002953 -0.000956 10 C -0.000057 -0.000009 0.000001 -0.089979 0.000097 -0.000584 11 C -0.000001 0.000000 0.000000 0.000046 0.000362 0.002371 12 H 0.000002 0.000000 0.000000 0.001006 0.000419 0.000094 13 H 0.000000 0.000000 0.000000 -0.000052 -0.000002 -0.000016 14 H 0.000000 0.000000 0.000000 0.000287 0.000008 0.000379 15 C 0.525242 -0.054357 -0.050236 0.272702 -0.044343 -0.041896 16 H -0.039499 0.001980 -0.001311 -0.030732 0.001585 -0.001198 7 8 9 10 11 12 1 C 0.000046 0.002371 0.000362 -0.000057 -0.000001 0.000002 2 H 0.000287 0.000379 0.000008 -0.000009 0.000000 0.000000 3 H -0.000052 -0.000016 -0.000002 0.000001 0.000000 0.000000 4 C 0.228475 -0.045927 -0.045782 -0.089979 0.000046 0.001006 5 H -0.045782 -0.000956 0.002953 0.000097 0.000362 0.000419 6 H -0.045927 0.003177 -0.000956 -0.000584 0.002371 0.000094 7 C 5.464798 0.385362 0.393245 0.272702 -0.089784 -0.030732 8 H 0.385362 0.490856 -0.021018 -0.041896 0.002573 -0.001198 9 H 0.393245 -0.021018 0.484753 -0.044343 -0.000156 0.001585 10 C 0.272702 -0.041896 -0.044343 5.308908 0.525242 0.399712 11 C -0.089784 0.002573 -0.000156 0.525242 5.224010 -0.039499 12 H -0.030732 -0.001198 0.001585 0.399712 -0.039499 0.444470 13 H 0.002482 -0.000052 0.000046 -0.050236 0.394136 -0.001311 14 H -0.001955 0.000056 0.001547 -0.054357 0.400323 0.001980 15 C -0.089979 -0.000584 0.000097 0.005603 -0.000057 -0.000038 16 H 0.001006 0.000094 0.000419 -0.000038 0.000002 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.525242 -0.039499 2 H 0.000000 0.000000 -0.054357 0.001980 3 H 0.000000 0.000000 -0.050236 -0.001311 4 C -0.000052 0.000287 0.272702 -0.030732 5 H -0.000002 0.000008 -0.044343 0.001585 6 H -0.000016 0.000379 -0.041896 -0.001198 7 C 0.002482 -0.001955 -0.089979 0.001006 8 H -0.000052 0.000056 -0.000584 0.000094 9 H 0.000046 0.001547 0.000097 0.000419 10 C -0.050236 -0.054357 0.005603 -0.000038 11 C 0.394136 0.400323 -0.000057 0.000002 12 H -0.001311 0.001980 -0.000038 0.000000 13 H 0.463025 -0.018968 0.000001 0.000000 14 H -0.018968 0.464663 -0.000009 0.000000 15 C 0.000001 -0.000009 5.308908 0.399712 16 H 0.000000 0.000000 0.399712 0.444470 Mulliken atomic charges: 1 1 C -0.419567 2 H 0.206047 3 H 0.210947 4 C -0.444192 5 H 0.227241 6 H 0.226779 7 C -0.444192 8 H 0.226779 9 H 0.227241 10 C -0.230766 11 C -0.419567 12 H 0.223511 13 H 0.210947 14 H 0.206047 15 C -0.230766 16 H 0.223511 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.002573 4 C 0.009828 7 C 0.009828 10 C -0.007255 11 C -0.002573 15 C -0.007255 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 864.3496 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.4486 YY= -36.6509 ZZ= -41.2261 XY= 0.3837 XZ= 1.7437 YZ= -2.3734 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3401 YY= 2.4576 ZZ= -2.1176 XY= 0.3837 XZ= 1.7437 YZ= -2.3734 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -948.8606 YYYY= -114.0808 ZZZZ= -90.1148 XXXY= 7.9265 XXXZ= 37.6926 YYYX= -0.9678 YYYZ= -5.5100 ZZZX= 0.2325 ZZZY= -3.7699 XXYY= -180.0852 XXZZ= -196.0054 YYZZ= -33.8660 XXYZ= -13.8335 YYXZ= 1.2656 ZZXY= 0.3483 N-N= 2.138816349943D+02 E-N=-9.658678917799D+02 KE= 2.311264549747D+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 0.028345049 0.046073860 0.007874018 2 1 -0.003775491 -0.003552925 -0.001456305 3 1 -0.002677884 -0.005345230 0.000170454 4 6 -0.024533188 0.004990748 0.018412836 5 1 0.000583430 -0.004582488 -0.008087642 6 1 0.005844566 0.006609110 -0.004424899 7 6 0.024533234 -0.004990785 -0.018412746 8 1 -0.005844573 -0.006609110 0.004424904 9 1 -0.000583439 0.004582494 0.008087643 10 6 0.017679446 0.048746260 0.017753298 11 6 -0.028344952 -0.046073973 -0.007873648 12 1 -0.002473106 -0.003392806 -0.001689243 13 1 0.002677877 0.005345232 -0.000170454 14 1 0.003775425 0.003553002 0.001456042 15 6 -0.017679466 -0.048746240 -0.017753359 16 1 0.002473069 0.003392851 0.001689100 ------------------------------------------------------------------- Cartesian Forces: Max 0.048746260 RMS 0.017353457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043056469 RMS 0.008787302 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=-1.36722742D-02 EMin= 2.36824071D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04634181 RMS(Int)= 0.00113160 Iteration 2 RMS(Cart)= 0.00180982 RMS(Int)= 0.00015771 Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.00015771 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00240 0.00000 0.00623 0.00623 2.02823 R2 2.02201 0.00207 0.00000 0.00537 0.00537 2.02737 R3 2.56096 -0.04306 0.00000 -0.07786 -0.07786 2.48309 R4 2.02201 0.00910 0.00000 0.02357 0.02357 2.04558 R5 2.02201 0.00927 0.00000 0.02401 0.02401 2.04602 R6 2.91018 0.00862 0.00000 0.02886 0.02886 2.93904 R7 2.91018 -0.00985 0.00000 -0.03295 -0.03295 2.87723 R8 2.02201 0.00927 0.00000 0.02401 0.02401 2.04602 R9 2.02201 0.00910 0.00000 0.02357 0.02357 2.04558 R10 2.91018 -0.00985 0.00000 -0.03295 -0.03295 2.87723 R11 2.56096 -0.04306 0.00000 -0.07786 -0.07786 2.48309 R12 2.02201 0.00277 0.00000 0.00718 0.00718 2.02919 R13 2.02201 0.00207 0.00000 0.00537 0.00537 2.02737 R14 2.02201 0.00240 0.00000 0.00623 0.00623 2.02823 R15 2.02201 0.00277 0.00000 0.00718 0.00718 2.02919 A1 2.09440 -0.00685 0.00000 -0.03947 -0.03947 2.05493 A2 2.09440 0.00259 0.00000 0.01492 0.01492 2.10931 A3 2.09440 0.00426 0.00000 0.02455 0.02455 2.11894 A4 1.91063 -0.00038 0.00000 -0.02152 -0.02158 1.88905 A5 1.91063 0.00010 0.00000 0.00712 0.00694 1.91758 A6 1.91063 -0.00270 0.00000 -0.00845 -0.00872 1.90191 A7 1.91063 -0.00370 0.00000 -0.02206 -0.02229 1.88835 A8 1.91063 0.00026 0.00000 0.01134 0.01150 1.92214 A9 1.91063 0.00642 0.00000 0.03357 0.03342 1.94405 A10 1.91063 -0.00370 0.00000 -0.02206 -0.02229 1.88835 A11 1.91063 0.00010 0.00000 0.00712 0.00694 1.91758 A12 1.91063 0.00642 0.00000 0.03357 0.03342 1.94405 A13 1.91063 -0.00038 0.00000 -0.02152 -0.02158 1.88905 A14 1.91063 0.00026 0.00000 0.01134 0.01150 1.92214 A15 1.91063 -0.00270 0.00000 -0.00845 -0.00872 1.90191 A16 2.09440 0.01334 0.00000 0.05708 0.05692 2.15131 A17 2.09440 -0.01010 0.00000 -0.04828 -0.04844 2.04596 A18 2.09440 -0.00324 0.00000 -0.00880 -0.00896 2.08543 A19 2.09440 0.00426 0.00000 0.02455 0.02455 2.11894 A20 2.09440 0.00259 0.00000 0.01492 0.01492 2.10931 A21 2.09440 -0.00685 0.00000 -0.03947 -0.03947 2.05493 A22 2.09440 0.01334 0.00000 0.05708 0.05692 2.15131 A23 2.09440 -0.00324 0.00000 -0.00880 -0.00896 2.08543 A24 2.09440 -0.01010 0.00000 -0.04828 -0.04844 2.04596 D1 0.00000 -0.00148 0.00000 -0.04260 -0.04282 -0.04281 D2 -3.14159 -0.00060 0.00000 -0.00865 -0.00844 3.13316 D3 3.14159 -0.00142 0.00000 -0.04112 -0.04133 3.10026 D4 0.00000 -0.00054 0.00000 -0.00717 -0.00696 -0.00696 D5 -1.04720 -0.00267 0.00000 -0.03550 -0.03544 -1.08263 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.04720 -0.00068 0.00000 -0.01457 -0.01479 1.03240 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 1.04720 0.00267 0.00000 0.03550 0.03544 1.08263 D10 -1.04720 0.00199 0.00000 0.02093 0.02064 -1.02655 D11 1.04720 -0.00199 0.00000 -0.02093 -0.02064 1.02655 D12 -1.04720 0.00068 0.00000 0.01457 0.01479 -1.03240 D13 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D14 0.52360 0.00129 0.00000 -0.00449 -0.00464 0.51896 D15 -2.61799 0.00041 0.00000 -0.03844 -0.03829 -2.65628 D16 2.61799 -0.00068 0.00000 -0.02908 -0.02938 2.58861 D17 -0.52360 -0.00155 0.00000 -0.06303 -0.06303 -0.58663 D18 -1.57080 -0.00111 0.00000 -0.02859 -0.02859 -1.59938 D19 1.57080 -0.00199 0.00000 -0.06254 -0.06224 1.50856 D20 1.57080 0.00111 0.00000 0.02859 0.02858 1.59938 D21 -1.57080 0.00199 0.00000 0.06254 0.06224 -1.50856 D22 -2.61799 0.00068 0.00000 0.02908 0.02938 -2.58861 D23 0.52360 0.00155 0.00000 0.06303 0.06304 0.58663 D24 -0.52360 -0.00129 0.00000 0.00449 0.00464 -0.51896 D25 2.61799 -0.00041 0.00000 0.03844 0.03829 2.65628 D26 -3.14159 0.00142 0.00000 0.04112 0.04133 -3.10026 D27 0.00000 0.00148 0.00000 0.04259 0.04281 0.04281 D28 0.00000 0.00054 0.00000 0.00717 0.00696 0.00696 D29 -3.14159 0.00060 0.00000 0.00865 0.00843 -3.13316 Item Value Threshold Converged? Maximum Force 0.043056 0.000450 NO RMS Force 0.008787 0.000300 NO Maximum Displacement 0.158341 0.001800 NO RMS Displacement 0.045769 0.001200 NO Predicted change in Energy=-7.325624D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.857662 -1.674709 0.308863 2 1 0 -2.567781 -2.616867 -0.115717 3 1 0 -3.872699 -1.567010 0.639148 4 6 0 -0.532302 -0.812916 0.009996 5 1 0 -0.450192 -1.531161 -0.795690 6 1 0 -0.163247 0.140299 -0.346977 7 6 0 0.353587 -1.258845 1.208002 8 1 0 -0.015467 -2.212060 1.564975 9 1 0 0.271477 -0.540600 2.013688 10 6 0 1.815770 -1.381923 0.801715 11 6 0 2.678947 -0.397052 0.909135 12 1 0 2.131506 -2.317886 0.380607 13 1 0 3.693983 -0.504750 0.578848 14 1 0 2.389066 0.545106 1.333714 15 6 0 -1.994484 -0.689838 0.416283 16 1 0 -2.310220 0.246126 0.837391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073294 0.000000 3 H 1.072841 1.837071 0.000000 4 C 2.497861 2.722722 3.481773 0.000000 5 H 2.652651 2.474935 3.711280 1.082473 0.000000 6 H 3.314250 3.665682 4.200878 1.082705 1.754269 7 C 3.360582 3.482936 4.275518 1.555272 2.176005 8 H 3.153511 3.082677 4.018890 2.154688 2.495065 9 H 3.739538 4.111768 4.485206 2.176005 3.065064 10 C 4.708459 4.645673 5.693800 2.542445 2.776428 11 C 5.713736 5.788441 6.660763 3.360582 3.739537 12 H 5.030966 4.734873 6.056495 3.081908 2.944108 13 H 6.660762 6.644784 7.641120 4.275517 4.485205 14 H 5.788441 6.055514 6.644784 3.482936 4.111767 15 C 1.313996 2.079696 2.084896 1.522562 2.135777 16 H 2.066069 3.028445 2.401687 2.228709 3.047196 6 7 8 9 10 6 H 0.000000 7 C 2.154688 0.000000 8 H 3.034962 1.082705 0.000000 9 H 2.495064 1.082473 1.754269 0.000000 10 C 2.748301 1.522562 2.150610 2.135777 0.000000 11 C 3.153511 2.497861 3.314250 2.652651 1.313996 12 H 3.440631 2.228709 2.454266 3.047196 1.073801 13 H 4.018889 3.481773 4.200879 3.711280 2.084896 14 H 3.082676 2.722722 3.665682 2.474935 2.079696 15 C 2.150610 2.542445 2.748302 2.776429 3.891732 16 H 2.454266 3.081908 3.440632 2.944108 4.435720 11 12 13 14 15 11 C 0.000000 12 H 2.066069 0.000000 13 H 1.072841 2.401687 0.000000 14 H 1.073294 3.028445 1.837071 0.000000 15 C 4.708459 4.435720 5.693799 4.645673 0.000000 16 H 5.030966 5.148955 6.056494 4.734872 1.073801 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.836398 0.341197 0.011165 2 1 0 2.699253 1.283070 -0.484848 3 1 0 3.788994 0.150617 0.466386 4 6 0 0.483477 -0.298522 -0.530897 5 1 0 0.572125 0.379311 -1.370201 6 1 0 0.059595 -1.228055 -0.889425 7 6 0 -0.483477 0.298523 0.530897 8 1 0 -0.059595 1.228055 0.889425 9 1 0 -0.572125 -0.379311 1.370201 10 6 0 -1.867189 0.544994 -0.054584 11 6 0 -2.836398 -0.341197 -0.011165 12 1 0 -2.030927 1.483489 -0.550028 13 1 0 -3.788994 -0.150618 -0.466387 14 1 0 -2.699253 -1.283070 0.484847 15 6 0 1.867189 -0.544994 0.054584 16 1 0 2.030927 -1.483489 0.550028 --------------------------------------------------------------------- Rotational constants (GHZ): 13.6933542 1.4502582 1.4100082 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.1884160868 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.690191658 A.U. after 11 cycles Convg = 0.3115D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000907380 0.001010058 -0.000141982 2 1 -0.002370388 -0.002085918 -0.000050620 3 1 -0.000735942 -0.002091826 -0.000946208 4 6 -0.005923328 0.002776614 0.003055643 5 1 0.002438440 -0.000918927 -0.000403215 6 1 0.000303071 -0.000001419 -0.001579262 7 6 0.005923310 -0.002776615 -0.003055620 8 1 -0.000303068 0.000001424 0.001579258 9 1 -0.002438432 0.000918917 0.000403211 10 6 -0.006847860 0.000746104 0.000490575 11 6 0.000907348 -0.001010017 0.000141866 12 1 -0.001647234 -0.001703564 -0.001388645 13 1 0.000735959 0.002091804 0.000946265 14 1 0.002370398 0.002085910 0.000050654 15 6 0.006847871 -0.000746108 -0.000490573 16 1 0.001647236 0.001703562 0.001388653 ------------------------------------------------------------------- Cartesian Forces: Max 0.006847871 RMS 0.002367789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005104005 RMS 0.001802283 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= -7.40D-03 DEPred=-7.33D-03 R= 1.01D+00 SS= 1.41D+00 RLast= 2.67D-01 DXNew= 5.0454D-01 8.0250D-01 Trust test= 1.01D+00 RLast= 2.67D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00237 0.00237 0.01242 0.01260 Eigenvalues --- 0.02680 0.02681 0.02681 0.02722 0.04106 Eigenvalues --- 0.04108 0.05333 0.05364 0.08933 0.08970 Eigenvalues --- 0.12613 0.12815 0.14437 0.15994 0.15996 Eigenvalues --- 0.16000 0.16000 0.16028 0.20810 0.21975 Eigenvalues --- 0.22001 0.22482 0.27640 0.28519 0.28753 Eigenvalues --- 0.36760 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37357 Eigenvalues --- 0.53930 0.62943 RFO step: Lambda=-2.10041735D-03 EMin= 2.34382131D-03 Quartic linear search produced a step of 0.05845. Iteration 1 RMS(Cart)= 0.08375061 RMS(Int)= 0.00261963 Iteration 2 RMS(Cart)= 0.00337789 RMS(Int)= 0.00002789 Iteration 3 RMS(Cart)= 0.00000433 RMS(Int)= 0.00002768 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002768 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02823 0.00121 0.00036 0.00359 0.00395 2.03218 R2 2.02737 0.00019 0.00031 0.00072 0.00103 2.02841 R3 2.48309 0.00510 -0.00455 0.00725 0.00270 2.48580 R4 2.04558 0.00109 0.00138 0.00383 0.00520 2.05078 R5 2.04602 0.00062 0.00140 0.00252 0.00392 2.04994 R6 2.93904 -0.00148 0.00169 -0.00451 -0.00282 2.93622 R7 2.87723 -0.00455 -0.00193 -0.01760 -0.01953 2.85770 R8 2.04602 0.00062 0.00140 0.00252 0.00392 2.04994 R9 2.04558 0.00109 0.00138 0.00383 0.00520 2.05078 R10 2.87723 -0.00455 -0.00193 -0.01760 -0.01953 2.85770 R11 2.48309 0.00510 -0.00455 0.00725 0.00270 2.48580 R12 2.02919 0.00155 0.00042 0.00455 0.00497 2.03416 R13 2.02737 0.00019 0.00031 0.00072 0.00103 2.02841 R14 2.02823 0.00121 0.00036 0.00359 0.00395 2.03218 R15 2.02919 0.00155 0.00042 0.00455 0.00497 2.03416 A1 2.05493 -0.00358 -0.00231 -0.02418 -0.02650 2.02843 A2 2.10931 0.00234 0.00087 0.01551 0.01636 2.12568 A3 2.11894 0.00124 0.00143 0.00866 0.01008 2.12902 A4 1.88905 -0.00072 -0.00126 -0.00886 -0.01021 1.87885 A5 1.91758 -0.00090 0.00041 -0.00983 -0.00945 1.90813 A6 1.90191 0.00214 -0.00051 0.01946 0.01894 1.92084 A7 1.88835 0.00079 -0.00130 0.00101 -0.00032 1.88803 A8 1.92214 0.00038 0.00067 0.00334 0.00401 1.92615 A9 1.94405 -0.00169 0.00195 -0.00553 -0.00357 1.94048 A10 1.88835 0.00079 -0.00130 0.00101 -0.00032 1.88803 A11 1.91758 -0.00090 0.00041 -0.00983 -0.00945 1.90813 A12 1.94405 -0.00169 0.00195 -0.00553 -0.00357 1.94048 A13 1.88905 -0.00072 -0.00126 -0.00886 -0.01021 1.87885 A14 1.92214 0.00038 0.00067 0.00334 0.00401 1.92615 A15 1.90191 0.00214 -0.00051 0.01946 0.01894 1.92084 A16 2.15131 0.00308 0.00333 0.01628 0.01958 2.17090 A17 2.04596 -0.00356 -0.00283 -0.02162 -0.02448 2.02148 A18 2.08543 0.00049 -0.00052 0.00570 0.00515 2.09058 A19 2.11894 0.00124 0.00143 0.00866 0.01008 2.12902 A20 2.10931 0.00234 0.00087 0.01551 0.01636 2.12568 A21 2.05493 -0.00358 -0.00231 -0.02418 -0.02650 2.02843 A22 2.15131 0.00308 0.00333 0.01628 0.01958 2.17090 A23 2.08543 0.00049 -0.00052 0.00570 0.00515 2.09058 A24 2.04596 -0.00356 -0.00283 -0.02162 -0.02448 2.02148 D1 -0.04281 0.00007 -0.00250 0.00742 0.00496 -0.03785 D2 3.13316 -0.00003 -0.00049 -0.00521 -0.00575 3.12741 D3 3.10026 0.00037 -0.00242 0.01812 0.01574 3.11600 D4 -0.00696 0.00026 -0.00041 0.00548 0.00504 -0.00192 D5 -1.08263 -0.00092 -0.00207 -0.01562 -0.01766 -1.10029 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.03240 -0.00098 -0.00086 -0.01425 -0.01511 1.01730 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 1.08263 0.00092 0.00207 0.01562 0.01766 1.10029 D10 -1.02655 -0.00006 0.00121 0.00137 0.00255 -1.02401 D11 1.02655 0.00006 -0.00121 -0.00137 -0.00255 1.02401 D12 -1.03240 0.00098 0.00086 0.01425 0.01511 -1.01730 D13 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.51896 -0.00122 -0.00027 -0.15078 -0.15104 0.36792 D15 -2.65628 -0.00104 -0.00224 -0.13793 -0.14021 -2.79649 D16 2.58861 -0.00058 -0.00172 -0.14782 -0.14950 2.43911 D17 -0.58663 -0.00041 -0.00368 -0.13497 -0.13867 -0.72530 D18 -1.59938 -0.00044 -0.00167 -0.14793 -0.14957 -1.74895 D19 1.50856 -0.00026 -0.00364 -0.13508 -0.13874 1.36982 D20 1.59938 0.00044 0.00167 0.14793 0.14957 1.74895 D21 -1.50856 0.00026 0.00364 0.13508 0.13874 -1.36982 D22 -2.58861 0.00058 0.00172 0.14782 0.14950 -2.43911 D23 0.58663 0.00041 0.00368 0.13497 0.13867 0.72530 D24 -0.51896 0.00122 0.00027 0.15078 0.15104 -0.36792 D25 2.65628 0.00104 0.00224 0.13792 0.14021 2.79649 D26 -3.10026 -0.00037 0.00242 -0.01812 -0.01575 -3.11600 D27 0.04281 -0.00007 0.00250 -0.00742 -0.00496 0.03785 D28 0.00696 -0.00026 0.00041 -0.00549 -0.00504 0.00192 D29 -3.13316 0.00003 0.00049 0.00521 0.00575 -3.12741 Item Value Threshold Converged? Maximum Force 0.005104 0.000450 NO RMS Force 0.001802 0.000300 NO Maximum Displacement 0.194826 0.001800 NO RMS Displacement 0.083794 0.001200 NO Predicted change in Energy=-1.396271D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.898608 -1.676776 0.277976 2 1 0 -2.670878 -2.604133 -0.216597 3 1 0 -3.908737 -1.557806 0.620973 4 6 0 -0.548560 -0.859374 0.007720 5 1 0 -0.452086 -1.625403 -0.754912 6 1 0 -0.202165 0.075604 -0.419569 7 6 0 0.369845 -1.212387 1.210277 8 1 0 0.023450 -2.147364 1.637567 9 1 0 0.273372 -0.446357 1.972909 10 6 0 1.813718 -1.334580 0.777684 11 6 0 2.719894 -0.394984 0.940021 12 1 0 2.080494 -2.256010 0.289313 13 1 0 3.730022 -0.513955 0.597025 14 1 0 2.492163 0.532372 1.434594 15 6 0 -1.992433 -0.737181 0.440313 16 1 0 -2.259209 0.184249 0.928684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075386 0.000000 3 H 1.073387 1.824450 0.000000 4 C 2.502782 2.756581 3.486356 0.000000 5 H 2.656119 2.484096 3.721029 1.085226 0.000000 6 H 3.290625 3.649210 4.182037 1.084780 1.751668 7 C 3.430398 3.635783 4.332765 1.553779 2.169820 8 H 3.257048 3.302417 4.104039 2.154649 2.494500 9 H 3.801077 4.256587 4.533550 2.169820 3.058994 10 C 4.751087 4.765707 5.728951 2.529629 2.750872 11 C 5.800764 5.939572 6.737410 3.430398 3.801077 12 H 5.012694 4.790894 6.038905 2.990286 2.811056 13 H 6.737410 6.782503 7.709788 4.332765 4.533551 14 H 5.939573 6.262674 6.782503 3.635783 4.256587 15 C 1.315426 2.092207 2.092435 1.512230 2.142468 16 H 2.072599 3.042403 2.418757 2.205367 3.061867 6 7 8 9 10 6 H 0.000000 7 C 2.154649 0.000000 8 H 3.037153 1.084780 0.000000 9 H 2.494500 1.085226 1.751668 0.000000 10 C 2.736022 1.512230 2.145945 2.142468 0.000000 11 C 3.257049 2.502782 3.290625 2.656119 1.315426 12 H 3.339082 2.205367 2.461914 3.061867 1.076433 13 H 4.104039 3.486356 4.182037 3.721029 2.092435 14 H 3.302418 2.756581 3.649210 2.484095 2.092207 15 C 2.145945 2.529629 2.736022 2.750872 3.867492 16 H 2.461914 2.990286 3.339082 2.811056 4.349526 11 12 13 14 15 11 C 0.000000 12 H 2.072599 0.000000 13 H 1.073387 2.418757 0.000000 14 H 1.075386 3.042403 1.824450 0.000000 15 C 4.751087 4.349526 5.728951 4.765707 0.000000 16 H 5.012694 5.019629 6.038905 4.790894 1.076433 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.883889 0.302463 0.062566 2 1 0 2.826922 1.312311 -0.302698 3 1 0 3.824294 0.003186 0.484740 4 6 0 0.505149 -0.149226 -0.571064 5 1 0 0.591380 0.722779 -1.211289 6 1 0 0.107060 -0.960136 -1.171645 7 6 0 -0.505149 0.149226 0.571064 8 1 0 -0.107060 0.960136 1.171645 9 1 0 -0.591380 -0.722779 1.211289 10 6 0 -1.861907 0.521911 0.016852 11 6 0 -2.883889 -0.302463 -0.062565 12 1 0 -1.958805 1.530252 -0.347245 13 1 0 -3.824294 -0.003186 -0.484740 14 1 0 -2.826922 -1.312311 0.302699 15 6 0 1.861907 -0.521911 -0.016852 16 1 0 1.958805 -1.530252 0.347245 --------------------------------------------------------------------- Rotational constants (GHZ): 14.4802806 1.4146248 1.3897488 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.8222180692 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.691742974 A.U. after 12 cycles Convg = 0.5816D-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 -0.001149956 -0.000634520 -0.001178852 2 1 0.000043592 0.000200965 0.000362727 3 1 0.000062309 0.000016982 0.000208587 4 6 -0.000675460 -0.000436614 -0.000652201 5 1 0.000037650 -0.000033628 0.000624182 6 1 -0.000559428 -0.000259429 -0.000254046 7 6 0.000675437 0.000436635 0.000652166 8 1 0.000559437 0.000259426 0.000254044 9 1 -0.000037647 0.000033628 -0.000624184 10 6 -0.001743158 -0.000913297 0.000853577 11 6 0.001149977 0.000634478 0.001178942 12 1 -0.000238499 0.000452481 -0.001035527 13 1 -0.000062322 -0.000016961 -0.000208636 14 1 -0.000043599 -0.000200952 -0.000362759 15 6 0.001743173 0.000913278 -0.000853532 16 1 0.000238494 -0.000452473 0.001035509 ------------------------------------------------------------------- Cartesian Forces: Max 0.001743173 RMS 0.000682542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001091762 RMS 0.000381386 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -1.55D-03 DEPred=-1.40D-03 R= 1.11D+00 SS= 1.41D+00 RLast= 5.09D-01 DXNew= 8.4853D-01 1.5278D+00 Trust test= 1.11D+00 RLast= 5.09D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00168 0.00237 0.00237 0.01259 0.01306 Eigenvalues --- 0.02681 0.02682 0.02699 0.02742 0.04087 Eigenvalues --- 0.04106 0.05382 0.05453 0.08923 0.09102 Eigenvalues --- 0.12602 0.12793 0.15609 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16025 0.20606 0.21949 Eigenvalues --- 0.22001 0.22554 0.27235 0.28519 0.28992 Eigenvalues --- 0.37106 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37301 0.37369 Eigenvalues --- 0.53930 0.62014 RFO step: Lambda=-8.48759175D-04 EMin= 1.67936719D-03 Quartic linear search produced a step of 0.61290. Iteration 1 RMS(Cart)= 0.10832649 RMS(Int)= 0.00796055 Iteration 2 RMS(Cart)= 0.00865469 RMS(Int)= 0.00005188 Iteration 3 RMS(Cart)= 0.00005177 RMS(Int)= 0.00003134 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003134 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03218 -0.00033 0.00242 -0.00271 -0.00029 2.03190 R2 2.02841 0.00001 0.00063 -0.00024 0.00039 2.02880 R3 2.48580 0.00109 0.00166 0.00018 0.00184 2.48763 R4 2.05078 -0.00041 0.00319 -0.00313 0.00006 2.05084 R5 2.04994 -0.00030 0.00240 -0.00219 0.00022 2.05015 R6 2.93622 0.00055 -0.00173 0.00455 0.00282 2.93903 R7 2.85770 -0.00101 -0.01197 0.00165 -0.01032 2.84738 R8 2.04994 -0.00030 0.00240 -0.00219 0.00022 2.05015 R9 2.05078 -0.00041 0.00319 -0.00313 0.00006 2.05084 R10 2.85770 -0.00101 -0.01197 0.00165 -0.01032 2.84738 R11 2.48580 0.00109 0.00166 0.00018 0.00184 2.48763 R12 2.03416 0.00002 0.00305 -0.00168 0.00137 2.03553 R13 2.02841 0.00001 0.00063 -0.00024 0.00039 2.02880 R14 2.03218 -0.00033 0.00242 -0.00271 -0.00029 2.03190 R15 2.03416 0.00002 0.00305 -0.00168 0.00137 2.03553 A1 2.02843 0.00010 -0.01624 0.01060 -0.00570 2.02273 A2 2.12568 0.00000 0.01003 -0.00605 0.00393 2.12960 A3 2.12902 -0.00010 0.00618 -0.00431 0.00182 2.13084 A4 1.87885 0.00003 -0.00626 0.00518 -0.00112 1.87772 A5 1.90813 0.00005 -0.00579 0.00610 0.00030 1.90844 A6 1.92084 0.00009 0.01161 -0.00578 0.00583 1.92667 A7 1.88803 0.00017 -0.00020 0.00045 0.00024 1.88827 A8 1.92615 -0.00026 0.00246 -0.00684 -0.00438 1.92177 A9 1.94048 -0.00008 -0.00219 0.00122 -0.00096 1.93952 A10 1.88803 0.00017 -0.00020 0.00045 0.00024 1.88827 A11 1.90813 0.00005 -0.00579 0.00610 0.00030 1.90844 A12 1.94048 -0.00008 -0.00219 0.00122 -0.00096 1.93952 A13 1.87885 0.00003 -0.00626 0.00518 -0.00112 1.87772 A14 1.92615 -0.00026 0.00246 -0.00684 -0.00438 1.92177 A15 1.92084 0.00009 0.01161 -0.00578 0.00583 1.92667 A16 2.17090 0.00039 0.01200 -0.00395 0.00797 2.17887 A17 2.02148 -0.00017 -0.01500 0.00737 -0.00772 2.01376 A18 2.09058 -0.00022 0.00316 -0.00399 -0.00092 2.08967 A19 2.12902 -0.00010 0.00618 -0.00431 0.00182 2.13084 A20 2.12568 0.00000 0.01003 -0.00605 0.00393 2.12960 A21 2.02843 0.00010 -0.01624 0.01060 -0.00570 2.02273 A22 2.17090 0.00039 0.01200 -0.00395 0.00797 2.17887 A23 2.09058 -0.00022 0.00316 -0.00399 -0.00092 2.08967 A24 2.02148 -0.00017 -0.01500 0.00737 -0.00772 2.01376 D1 -0.03785 0.00010 0.00304 -0.00380 -0.00075 -0.03861 D2 3.12741 0.00033 -0.00352 0.02654 0.02301 -3.13276 D3 3.11600 -0.00028 0.00965 -0.02860 -0.01894 3.09706 D4 -0.00192 -0.00005 0.00309 0.00175 0.00483 0.00291 D5 -1.10029 0.00016 -0.01082 0.00977 -0.00104 -1.10132 D6 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 1.01730 -0.00010 -0.00926 0.00235 -0.00689 1.01040 D8 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D9 1.10029 -0.00016 0.01082 -0.00977 0.00104 1.10132 D10 -1.02401 -0.00026 0.00156 -0.00741 -0.00586 -1.02987 D11 1.02401 0.00026 -0.00156 0.00741 0.00586 1.02987 D12 -1.01730 0.00010 0.00926 -0.00235 0.00689 -1.01040 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.36792 -0.00033 -0.09257 -0.10711 -0.19968 0.16824 D15 -2.79649 -0.00056 -0.08593 -0.13650 -0.22245 -3.01894 D16 2.43911 -0.00040 -0.09163 -0.10855 -0.20017 2.23894 D17 -0.72530 -0.00062 -0.08499 -0.13795 -0.22294 -0.94824 D18 -1.74895 -0.00041 -0.09167 -0.11171 -0.20338 -1.95232 D19 1.36982 -0.00064 -0.08503 -0.14111 -0.22614 1.14368 D20 1.74895 0.00041 0.09167 0.11171 0.20337 1.95232 D21 -1.36982 0.00064 0.08503 0.14111 0.22614 -1.14368 D22 -2.43911 0.00040 0.09163 0.10855 0.20017 -2.23894 D23 0.72530 0.00062 0.08499 0.13795 0.22294 0.94824 D24 -0.36792 0.00033 0.09257 0.10711 0.19968 -0.16824 D25 2.79649 0.00056 0.08593 0.13650 0.22245 3.01894 D26 -3.11600 0.00028 -0.00965 0.02860 0.01894 -3.09706 D27 0.03785 -0.00010 -0.00304 0.00380 0.00075 0.03861 D28 0.00192 0.00005 -0.00309 -0.00175 -0.00483 -0.00291 D29 -3.12741 -0.00033 0.00352 -0.02655 -0.02301 3.13276 Item Value Threshold Converged? Maximum Force 0.001092 0.000450 NO RMS Force 0.000381 0.000300 NO Maximum Displacement 0.260265 0.001800 NO RMS Displacement 0.114124 0.001200 NO Predicted change in Energy=-8.595140D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.949099 -1.668610 0.227401 2 1 0 -2.775428 -2.556058 -0.354323 3 1 0 -3.945064 -1.545498 0.608845 4 6 0 -0.567565 -0.927960 0.005354 5 1 0 -0.469418 -1.760142 -0.684301 6 1 0 -0.255419 -0.030204 -0.517708 7 6 0 0.388851 -1.143801 1.212643 8 1 0 0.076704 -2.041557 1.735706 9 1 0 0.290703 -0.311619 1.902299 10 6 0 1.818032 -1.281029 0.755515 11 6 0 2.770384 -0.403151 0.990596 12 1 0 2.030810 -2.153611 0.160878 13 1 0 3.766349 -0.526262 0.609151 14 1 0 2.596713 0.484298 1.572319 15 6 0 -1.996747 -0.790732 0.462483 16 1 0 -2.209525 0.081850 1.057120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075234 0.000000 3 H 1.073593 1.821256 0.000000 4 C 2.503910 2.766718 3.486122 0.000000 5 H 2.643558 2.461718 3.714622 1.085258 0.000000 6 H 3.239672 3.571706 4.144722 1.084895 1.751067 7 C 3.519664 3.802962 4.394172 1.555270 2.171382 8 H 3.401405 3.573177 4.206008 2.156223 2.496774 9 H 3.891403 4.419390 4.597521 2.171382 3.060475 10 C 4.811929 4.894621 5.771025 2.525564 2.745004 11 C 5.907311 6.099168 6.822604 3.519663 3.891403 12 H 5.003912 4.850497 6.023416 2.877145 2.668386 13 H 6.822604 6.916878 7.778478 4.394171 4.597520 14 H 6.099168 6.466500 6.916878 3.802961 4.419390 15 C 1.316399 2.095208 2.094525 1.506771 2.141870 16 H 2.073526 3.044828 2.421014 2.195895 3.074647 6 7 8 9 10 6 H 0.000000 7 C 2.156223 0.000000 8 H 3.038704 1.084895 0.000000 9 H 2.496774 1.085258 1.751067 0.000000 10 C 2.735847 1.506771 2.138083 2.141870 0.000000 11 C 3.401404 2.503910 3.239672 2.643558 1.316399 12 H 3.193145 2.195895 2.512204 3.074647 1.077156 13 H 4.206007 3.486122 4.144722 3.714622 2.094525 14 H 3.573176 2.766718 3.571706 2.461718 2.095208 15 C 2.138083 2.525564 2.735847 2.745004 3.857305 16 H 2.512204 2.877145 3.193146 2.668386 4.262584 11 12 13 14 15 11 C 0.000000 12 H 2.073526 0.000000 13 H 1.073593 2.421014 0.000000 14 H 1.075234 3.044828 1.821256 0.000000 15 C 4.811929 4.262584 5.771025 4.894621 0.000000 16 H 5.003912 4.876574 6.023416 4.850497 1.077156 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.941380 0.229349 0.140595 2 1 0 2.956959 1.303785 0.102195 3 1 0 3.855836 -0.242144 0.447297 4 6 0 0.535835 0.133049 -0.547626 5 1 0 0.632931 1.202695 -0.703242 6 1 0 0.185524 -0.302959 -1.477236 7 6 0 -0.535835 -0.133049 0.547627 8 1 0 -0.185524 0.302959 1.477236 9 1 0 -0.632931 -1.202695 0.703242 10 6 0 -1.864752 0.464353 0.163636 11 6 0 -2.941380 -0.229349 -0.140595 12 1 0 -1.887799 1.539645 0.104634 13 1 0 -3.855836 0.242144 -0.447299 14 1 0 -2.956959 -1.303785 -0.102196 15 6 0 1.864752 -0.464353 -0.163635 16 1 0 1.887799 -1.539645 -0.104635 --------------------------------------------------------------------- Rotational constants (GHZ): 15.5878149 1.3742052 1.3586209 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.3158394368 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692433380 A.U. after 13 cycles Convg = 0.1602D-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 -0.000441545 -0.000726336 -0.000073116 2 1 0.000617241 0.000507113 0.000052048 3 1 0.000097318 0.000949954 -0.000326152 4 6 0.001638394 0.000270766 -0.000703483 5 1 -0.000598457 0.000046530 0.000489802 6 1 0.000095338 0.000370891 -0.000217431 7 6 -0.001638354 -0.000270812 0.000703539 8 1 -0.000095359 -0.000370887 0.000217437 9 1 0.000598452 -0.000046529 -0.000489800 10 6 0.000729047 0.001396528 -0.001754917 11 6 0.000441512 0.000726416 0.000072989 12 1 0.000336767 -0.000030513 0.000491175 13 1 -0.000097296 -0.000949992 0.000326216 14 1 -0.000617225 -0.000507146 -0.000051991 15 6 -0.000729080 -0.001396464 0.001754814 16 1 -0.000336753 0.000030481 -0.000491130 ------------------------------------------------------------------- Cartesian Forces: Max 0.001754917 RMS 0.000717362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000972181 RMS 0.000424376 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -6.90D-04 DEPred=-8.60D-04 R= 8.03D-01 SS= 1.41D+00 RLast= 7.39D-01 DXNew= 1.4270D+00 2.2166D+00 Trust test= 8.03D-01 RLast= 7.39D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00179 0.00237 0.00237 0.01265 0.01537 Eigenvalues --- 0.02681 0.02681 0.02693 0.02977 0.04107 Eigenvalues --- 0.04175 0.05384 0.05451 0.08916 0.09077 Eigenvalues --- 0.12599 0.12830 0.15806 0.15990 0.16000 Eigenvalues --- 0.16000 0.16015 0.16034 0.20592 0.21945 Eigenvalues --- 0.22003 0.22571 0.27520 0.28519 0.29020 Eigenvalues --- 0.37093 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37238 0.37284 0.37394 Eigenvalues --- 0.53930 0.62269 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-4.55331840D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.97535 0.02465 Iteration 1 RMS(Cart)= 0.03528926 RMS(Int)= 0.00047685 Iteration 2 RMS(Cart)= 0.00078241 RMS(Int)= 0.00008534 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00008534 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03190 -0.00035 0.00001 -0.00109 -0.00108 2.03082 R2 2.02880 -0.00010 -0.00001 -0.00018 -0.00019 2.02861 R3 2.48763 -0.00062 -0.00005 -0.00153 -0.00158 2.48605 R4 2.05084 -0.00040 0.00000 -0.00108 -0.00108 2.04976 R5 2.05015 0.00044 -0.00001 0.00122 0.00121 2.05136 R6 2.93903 -0.00058 -0.00007 -0.00108 -0.00115 2.93789 R7 2.84738 0.00097 0.00025 0.00197 0.00223 2.84961 R8 2.05015 0.00044 -0.00001 0.00122 0.00121 2.05136 R9 2.05084 -0.00040 0.00000 -0.00108 -0.00108 2.04976 R10 2.84738 0.00097 0.00025 0.00197 0.00223 2.84961 R11 2.48763 -0.00062 -0.00005 -0.00153 -0.00158 2.48605 R12 2.03553 -0.00018 -0.00003 -0.00038 -0.00041 2.03512 R13 2.02880 -0.00010 -0.00001 -0.00018 -0.00019 2.02861 R14 2.03190 -0.00035 0.00001 -0.00109 -0.00108 2.03082 R15 2.03553 -0.00018 -0.00003 -0.00038 -0.00041 2.03512 A1 2.02273 0.00096 0.00014 0.00564 0.00572 2.02845 A2 2.12960 -0.00050 -0.00010 -0.00288 -0.00303 2.12657 A3 2.13084 -0.00046 -0.00004 -0.00266 -0.00276 2.12807 A4 1.87772 0.00018 0.00003 0.00233 0.00236 1.88008 A5 1.90844 0.00011 -0.00001 0.00046 0.00045 1.90888 A6 1.92667 -0.00054 -0.00014 -0.00625 -0.00640 1.92027 A7 1.88827 -0.00007 -0.00001 0.00166 0.00165 1.88992 A8 1.92177 0.00004 0.00011 0.00088 0.00099 1.92276 A9 1.93952 0.00029 0.00002 0.00112 0.00114 1.94065 A10 1.88827 -0.00007 -0.00001 0.00166 0.00165 1.88992 A11 1.90844 0.00011 -0.00001 0.00046 0.00045 1.90888 A12 1.93952 0.00029 0.00002 0.00112 0.00114 1.94065 A13 1.87772 0.00018 0.00003 0.00233 0.00236 1.88008 A14 1.92177 0.00004 0.00011 0.00088 0.00099 1.92276 A15 1.92667 -0.00054 -0.00014 -0.00625 -0.00640 1.92027 A16 2.17887 -0.00006 -0.00020 0.00125 0.00078 2.17964 A17 2.01376 0.00032 0.00019 0.00166 0.00157 2.01534 A18 2.08967 -0.00023 0.00002 -0.00120 -0.00146 2.08820 A19 2.13084 -0.00046 -0.00004 -0.00266 -0.00276 2.12807 A20 2.12960 -0.00050 -0.00010 -0.00288 -0.00303 2.12657 A21 2.02273 0.00096 0.00014 0.00564 0.00572 2.02845 A22 2.17887 -0.00006 -0.00020 0.00125 0.00078 2.17964 A23 2.08967 -0.00023 0.00002 -0.00120 -0.00146 2.08820 A24 2.01376 0.00032 0.00019 0.00166 0.00157 2.01534 D1 -0.03861 0.00030 0.00002 0.02297 0.02297 -0.01564 D2 -3.13276 -0.00038 -0.00057 -0.02276 -0.02331 3.12711 D3 3.09706 0.00096 0.00047 0.04304 0.04349 3.14055 D4 0.00291 0.00028 -0.00012 -0.00269 -0.00279 0.00012 D5 -1.10132 0.00023 0.00003 0.00396 0.00399 -1.09733 D6 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 1.01040 0.00041 0.00017 0.00682 0.00699 1.01739 D8 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D9 1.10132 -0.00023 -0.00003 -0.00396 -0.00399 1.09733 D10 -1.02987 0.00018 0.00014 0.00285 0.00300 -1.02687 D11 1.02987 -0.00018 -0.00014 -0.00285 -0.00300 1.02687 D12 -1.01040 -0.00041 -0.00017 -0.00682 -0.00699 -1.01739 D13 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D14 0.16824 -0.00035 0.00492 -0.08128 -0.07637 0.09187 D15 -3.01894 0.00029 0.00548 -0.03740 -0.03190 -3.05084 D16 2.23894 -0.00044 0.00493 -0.08173 -0.07681 2.16213 D17 -0.94824 0.00020 0.00550 -0.03784 -0.03233 -0.98057 D18 -1.95232 -0.00032 0.00501 -0.07836 -0.07336 -2.02568 D19 1.14368 0.00032 0.00557 -0.03447 -0.02888 1.11479 D20 1.95232 0.00032 -0.00501 0.07836 0.07336 2.02568 D21 -1.14368 -0.00032 -0.00557 0.03447 0.02888 -1.11479 D22 -2.23894 0.00044 -0.00493 0.08173 0.07681 -2.16213 D23 0.94824 -0.00020 -0.00550 0.03784 0.03233 0.98057 D24 -0.16824 0.00035 -0.00492 0.08128 0.07637 -0.09187 D25 3.01894 -0.00029 -0.00548 0.03740 0.03190 3.05084 D26 -3.09706 -0.00096 -0.00047 -0.04304 -0.04349 -3.14055 D27 0.03861 -0.00030 -0.00002 -0.02297 -0.02297 0.01564 D28 -0.00291 -0.00028 0.00012 0.00269 0.00279 -0.00012 D29 3.13276 0.00038 0.00057 0.02277 0.02331 -3.12711 Item Value Threshold Converged? Maximum Force 0.000972 0.000450 NO RMS Force 0.000424 0.000300 NO Maximum Displacement 0.068293 0.001800 NO RMS Displacement 0.035113 0.001200 NO Predicted change in Energy=-1.380310D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.967138 -1.669882 0.219127 2 1 0 -2.800771 -2.540960 -0.387869 3 1 0 -3.967047 -1.529738 0.583718 4 6 0 -0.577987 -0.947102 0.010999 5 1 0 -0.486343 -1.796281 -0.657615 6 1 0 -0.283932 -0.059339 -0.540177 7 6 0 0.399272 -1.124658 1.206998 8 1 0 0.105218 -2.012422 1.758174 9 1 0 0.307629 -0.275480 1.875613 10 6 0 1.824288 -1.256129 0.731653 11 6 0 2.788424 -0.401878 0.998870 12 1 0 2.033659 -2.124681 0.130338 13 1 0 3.788333 -0.542023 0.634281 14 1 0 2.622057 0.469199 1.605867 15 6 0 -2.003003 -0.815631 0.486344 16 1 0 -2.212373 0.052920 1.087660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074662 0.000000 3 H 1.073492 1.823938 0.000000 4 C 2.504750 2.764100 3.486144 0.000000 5 H 2.634198 2.446198 3.705031 1.084688 0.000000 6 H 3.220246 3.537813 4.121959 1.085535 1.752635 7 C 3.550476 3.845750 4.429144 1.554663 2.170755 8 H 3.453313 3.650976 4.265639 2.157382 2.496538 9 H 3.925863 4.462947 4.638428 2.170755 3.059489 10 C 4.836491 4.929026 5.799682 2.527008 2.749700 11 C 5.944941 6.143111 6.861545 3.550476 3.925863 12 H 5.022220 4.879912 6.047147 2.867338 2.660663 13 H 6.861546 6.961094 7.818188 4.429145 4.638428 14 H 6.143111 6.514837 6.961094 3.845750 4.462948 15 C 1.315563 2.092234 2.092104 1.507948 2.137890 16 H 2.071731 3.041646 2.416122 2.197831 3.073225 6 7 8 9 10 6 H 0.000000 7 C 2.157382 0.000000 8 H 3.041116 1.085535 0.000000 9 H 2.496538 1.084688 1.752635 0.000000 10 C 2.737600 1.507948 2.140310 2.137890 0.000000 11 C 3.453313 2.504750 3.220246 2.634198 1.315563 12 H 3.175919 2.197831 2.526131 3.073225 1.076939 13 H 4.265639 3.486144 4.121959 3.705031 2.092104 14 H 3.650976 2.764100 3.537813 2.446198 2.092234 15 C 2.140310 2.527008 2.737600 2.749700 3.860360 16 H 2.526131 2.867338 3.175918 2.660663 4.258520 11 12 13 14 15 11 C 0.000000 12 H 2.071731 0.000000 13 H 1.073492 2.416122 0.000000 14 H 1.074662 3.041646 1.823938 0.000000 15 C 4.836491 4.258520 5.799683 4.929026 0.000000 16 H 5.022220 4.866950 6.047147 4.879912 1.076939 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.961102 0.211709 0.150454 2 1 0 2.987636 1.285679 0.178426 3 1 0 3.878757 -0.291794 0.388737 4 6 0 0.547332 0.190256 -0.518146 5 1 0 0.652608 1.269340 -0.550452 6 1 0 0.217398 -0.139038 -1.498500 7 6 0 -0.547332 -0.190256 0.518146 8 1 0 -0.217398 0.139038 1.498500 9 1 0 -0.652608 -1.269340 0.550452 10 6 0 -1.869587 0.447434 0.173325 11 6 0 -2.961102 -0.211709 -0.150454 12 1 0 -1.886399 1.523831 0.203077 13 1 0 -3.878757 0.291794 -0.388735 14 1 0 -2.987636 -1.285679 -0.178426 15 6 0 1.869587 -0.447434 -0.173325 16 1 0 1.886399 -1.523831 -0.203077 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0434376 1.3612743 1.3434151 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0734258804 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692495375 A.U. after 11 cycles Convg = 0.3704D-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 -0.000793644 -0.000412507 -0.000708933 2 1 0.000181273 -0.000214218 0.000308749 3 1 0.000216267 -0.000093986 0.000392215 4 6 0.000804111 -0.000614533 0.001470093 5 1 -0.000032641 -0.000036484 -0.000024136 6 1 -0.000372108 0.000140045 0.000076950 7 6 -0.000804137 0.000614573 -0.001470141 8 1 0.000372127 -0.000140048 -0.000076955 9 1 0.000032641 0.000036486 0.000024136 10 6 0.000384595 -0.001608618 0.001229364 11 6 0.000793660 0.000412458 0.000709008 12 1 -0.000137344 0.000272984 -0.000511826 13 1 -0.000216280 0.000094012 -0.000392259 14 1 -0.000181284 0.000214243 -0.000308786 15 6 -0.000384568 0.001608544 -0.001229257 16 1 0.000137332 -0.000272952 0.000511778 ------------------------------------------------------------------- Cartesian Forces: Max 0.001608618 RMS 0.000633795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000903000 RMS 0.000318847 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -6.20D-05 DEPred=-1.38D-04 R= 4.49D-01 Trust test= 4.49D-01 RLast= 2.15D-01 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 0 Eigenvalues --- 0.00199 0.00237 0.00237 0.01260 0.01781 Eigenvalues --- 0.02628 0.02681 0.02682 0.03649 0.04107 Eigenvalues --- 0.04374 0.05378 0.05436 0.08929 0.09079 Eigenvalues --- 0.12603 0.12961 0.15097 0.15977 0.16000 Eigenvalues --- 0.16000 0.16000 0.16037 0.20644 0.21952 Eigenvalues --- 0.22000 0.22768 0.27098 0.28519 0.28986 Eigenvalues --- 0.37096 0.37180 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37242 0.37281 0.37344 Eigenvalues --- 0.53930 0.62823 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.99864820D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.64484 0.34092 0.01424 Iteration 1 RMS(Cart)= 0.01230811 RMS(Int)= 0.00007582 Iteration 2 RMS(Cart)= 0.00010731 RMS(Int)= 0.00001764 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001764 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03082 0.00003 0.00039 -0.00033 0.00006 2.03087 R2 2.02861 -0.00008 0.00006 -0.00027 -0.00021 2.02840 R3 2.48605 0.00076 0.00053 0.00077 0.00131 2.48736 R4 2.04976 0.00004 0.00038 -0.00044 -0.00006 2.04970 R5 2.05136 -0.00003 -0.00043 0.00040 -0.00003 2.05133 R6 2.93789 -0.00045 0.00037 -0.00212 -0.00176 2.93613 R7 2.84961 0.00043 -0.00064 0.00258 0.00194 2.85155 R8 2.05136 -0.00003 -0.00043 0.00040 -0.00003 2.05133 R9 2.04976 0.00004 0.00038 -0.00044 -0.00006 2.04970 R10 2.84961 0.00043 -0.00064 0.00258 0.00194 2.85155 R11 2.48605 0.00076 0.00053 0.00077 0.00131 2.48736 R12 2.03512 0.00004 0.00013 -0.00014 -0.00002 2.03510 R13 2.02861 -0.00008 0.00006 -0.00027 -0.00021 2.02840 R14 2.03082 0.00003 0.00039 -0.00033 0.00006 2.03087 R15 2.03512 0.00004 0.00013 -0.00014 -0.00002 2.03510 A1 2.02845 0.00017 -0.00195 0.00323 0.00128 2.02973 A2 2.12657 0.00000 0.00102 -0.00129 -0.00027 2.12630 A3 2.12807 -0.00016 0.00096 -0.00187 -0.00092 2.12715 A4 1.88008 0.00017 -0.00082 0.00113 0.00031 1.88039 A5 1.90888 -0.00028 -0.00016 -0.00033 -0.00049 1.90839 A6 1.92027 -0.00022 0.00219 -0.00299 -0.00080 1.91947 A7 1.88992 -0.00002 -0.00059 0.00132 0.00073 1.89065 A8 1.92276 -0.00057 -0.00029 -0.00209 -0.00238 1.92038 A9 1.94065 0.00090 -0.00039 0.00298 0.00259 1.94324 A10 1.88992 -0.00002 -0.00059 0.00132 0.00073 1.89065 A11 1.90888 -0.00028 -0.00016 -0.00033 -0.00049 1.90839 A12 1.94065 0.00090 -0.00039 0.00298 0.00259 1.94324 A13 1.88008 0.00017 -0.00082 0.00113 0.00031 1.88039 A14 1.92276 -0.00057 -0.00029 -0.00209 -0.00238 1.92038 A15 1.92027 -0.00022 0.00219 -0.00299 -0.00080 1.91947 A16 2.17964 -0.00015 -0.00039 -0.00076 -0.00109 2.17855 A17 2.01534 0.00007 -0.00045 0.00105 0.00066 2.01600 A18 2.08820 0.00008 0.00053 -0.00029 0.00030 2.08850 A19 2.12807 -0.00016 0.00096 -0.00187 -0.00092 2.12715 A20 2.12657 0.00000 0.00102 -0.00129 -0.00027 2.12630 A21 2.02845 0.00017 -0.00195 0.00323 0.00128 2.02973 A22 2.17964 -0.00015 -0.00039 -0.00076 -0.00109 2.17855 A23 2.08820 0.00008 0.00053 -0.00029 0.00030 2.08850 A24 2.01534 0.00007 -0.00045 0.00105 0.00066 2.01600 D1 -0.01564 0.00011 -0.00815 0.00686 -0.00128 -0.01692 D2 3.12711 0.00059 0.00795 0.00797 0.01591 -3.14016 D3 3.14055 -0.00060 -0.01517 0.00100 -0.01417 3.12638 D4 0.00012 -0.00012 0.00092 0.00211 0.00302 0.00314 D5 -1.09733 0.00004 -0.00140 0.00191 0.00051 -1.09682 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.01739 -0.00013 -0.00238 0.00204 -0.00035 1.01704 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 1.09733 -0.00004 0.00140 -0.00191 -0.00051 1.09682 D10 -1.02687 -0.00016 -0.00098 0.00012 -0.00086 -1.02773 D11 1.02687 0.00016 0.00098 -0.00012 0.00086 1.02772 D12 -1.01739 0.00013 0.00238 -0.00204 0.00035 -1.01704 D13 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.09187 0.00039 0.02997 -0.00289 0.02708 0.11895 D15 -3.05084 -0.00007 0.01450 -0.00396 0.01053 -3.04031 D16 2.16213 0.00011 0.03013 -0.00463 0.02551 2.18764 D17 -0.98057 -0.00036 0.01466 -0.00570 0.00895 -0.97162 D18 -2.02568 0.00029 0.02895 -0.00243 0.02653 -1.99915 D19 1.11479 -0.00017 0.01348 -0.00350 0.00998 1.12477 D20 2.02568 -0.00029 -0.02895 0.00243 -0.02653 1.99915 D21 -1.11479 0.00017 -0.01348 0.00350 -0.00998 -1.12477 D22 -2.16213 -0.00011 -0.03013 0.00463 -0.02551 -2.18764 D23 0.98057 0.00036 -0.01466 0.00570 -0.00895 0.97162 D24 -0.09187 -0.00039 -0.02997 0.00289 -0.02708 -0.11895 D25 3.05084 0.00007 -0.01450 0.00396 -0.01053 3.04031 D26 -3.14055 0.00060 0.01518 -0.00100 0.01417 -3.12638 D27 0.01564 -0.00011 0.00815 -0.00686 0.00128 0.01692 D28 -0.00012 0.00012 -0.00092 -0.00211 -0.00302 -0.00314 D29 -3.12711 -0.00059 -0.00795 -0.00797 -0.01592 3.14016 Item Value Threshold Converged? Maximum Force 0.000903 0.000450 NO RMS Force 0.000319 0.000300 NO Maximum Displacement 0.028199 0.001800 NO RMS Displacement 0.012327 0.001200 NO Predicted change in Energy=-3.981349D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.962861 -1.669109 0.220316 2 1 0 -2.789691 -2.548321 -0.372947 3 1 0 -3.961682 -1.533582 0.589282 4 6 0 -0.575071 -0.939549 0.010396 5 1 0 -0.484004 -1.782983 -0.665477 6 1 0 -0.276236 -0.047710 -0.531521 7 6 0 0.396356 -1.132212 1.207602 8 1 0 0.097521 -2.024050 1.749519 9 1 0 0.305290 -0.288778 1.883475 10 6 0 1.824703 -1.266046 0.739716 11 6 0 2.784147 -0.402652 0.997681 12 1 0 2.036772 -2.135021 0.139976 13 1 0 3.782967 -0.538179 0.628715 14 1 0 2.610977 0.476560 1.590944 15 6 0 -2.003418 -0.805715 0.478282 16 1 0 -2.215486 0.063260 1.078022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074692 0.000000 3 H 1.073380 1.824594 0.000000 4 C 2.505567 2.763991 3.486706 0.000000 5 H 2.634830 2.446939 3.705518 1.084656 0.000000 6 H 3.226786 3.549036 4.128744 1.085519 1.752793 7 C 3.542221 3.828106 4.419944 1.553735 2.169554 8 H 3.439533 3.621563 4.250157 2.157098 2.495695 9 H 3.918191 4.447008 4.629418 2.169554 3.058233 10 C 4.832495 4.916796 5.794519 2.529312 2.751712 11 C 5.936018 6.127821 6.852152 3.542221 3.918191 12 H 5.021938 4.871206 6.045250 2.875355 2.669644 13 H 6.852152 6.945778 7.808454 4.419944 4.629418 14 H 6.127821 6.494151 6.945778 3.828106 4.447008 15 C 1.316255 2.092724 2.092106 1.508975 2.138189 16 H 2.072518 3.042265 2.416189 2.199185 3.073505 6 7 8 9 10 6 H 0.000000 7 C 2.157098 0.000000 8 H 3.041177 1.085519 0.000000 9 H 2.495695 1.084656 1.752793 0.000000 10 C 2.741228 1.508975 2.139493 2.138189 0.000000 11 C 3.439533 2.505567 3.226786 2.634830 1.316255 12 H 3.187127 2.199185 2.522625 3.073505 1.076931 13 H 4.250157 3.486706 4.128744 3.705518 2.092106 14 H 3.621563 2.763991 3.549036 2.446939 2.092724 15 C 2.139493 2.529312 2.741228 2.751713 3.864552 16 H 2.522625 2.875355 3.187127 2.669644 4.266689 11 12 13 14 15 11 C 0.000000 12 H 2.072518 0.000000 13 H 1.073380 2.416189 0.000000 14 H 1.074692 3.042265 1.824594 0.000000 15 C 4.832495 4.266689 5.794519 4.916796 0.000000 16 H 5.021938 4.877916 6.045250 4.871207 1.076931 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.956266 0.219733 0.145889 2 1 0 2.974127 1.294262 0.151505 3 1 0 3.873190 -0.272455 0.408849 4 6 0 0.543866 0.167124 -0.528963 5 1 0 0.648779 1.243754 -0.608571 6 1 0 0.208785 -0.204643 -1.492220 7 6 0 -0.543866 -0.167124 0.528963 8 1 0 -0.208785 0.204642 1.492220 9 1 0 -0.648779 -1.243754 0.608571 10 6 0 -1.870456 0.454838 0.167952 11 6 0 -2.956266 -0.219733 -0.145889 12 1 0 -1.891288 1.531544 0.160997 13 1 0 -3.873190 0.272455 -0.408849 14 1 0 -2.974127 -1.294262 -0.151505 15 6 0 1.870456 -0.454838 -0.167952 16 1 0 1.891288 -1.531544 -0.160998 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8889941 1.3636990 1.3465957 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0729205432 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692534140 A.U. after 11 cycles Convg = 0.1777D-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 0.000159504 -0.000060658 0.000103559 2 1 -0.000007788 0.000079103 -0.000077549 3 1 0.000017163 0.000024374 0.000019903 4 6 0.000248725 -0.000267297 0.000362052 5 1 -0.000049024 -0.000010659 -0.000115564 6 1 -0.000080340 0.000007243 0.000005205 7 6 -0.000248725 0.000267296 -0.000362052 8 1 0.000080339 -0.000007243 -0.000005205 9 1 0.000049025 0.000010658 0.000115563 10 6 0.000066602 -0.000036916 0.000109596 11 6 -0.000159498 0.000060645 -0.000103538 12 1 -0.000007902 -0.000024239 0.000023337 13 1 -0.000017165 -0.000024370 -0.000019910 14 1 0.000007787 -0.000079100 0.000077543 15 6 -0.000066604 0.000036928 -0.000109610 16 1 0.000007903 0.000024236 -0.000023332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000362052 RMS 0.000122349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000291067 RMS 0.000065919 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -3.88D-05 DEPred=-3.98D-05 R= 9.74D-01 SS= 1.41D+00 RLast= 7.58D-02 DXNew= 2.4000D+00 2.2727D-01 Trust test= 9.74D-01 RLast= 7.58D-02 DXMaxT set to 1.43D+00 ITU= 1 0 1 1 1 0 Eigenvalues --- 0.00201 0.00237 0.00237 0.01260 0.01744 Eigenvalues --- 0.02681 0.02681 0.02807 0.03942 0.04093 Eigenvalues --- 0.04279 0.05373 0.05428 0.08590 0.08955 Eigenvalues --- 0.12619 0.13003 0.14825 0.15963 0.15998 Eigenvalues --- 0.16000 0.16000 0.16034 0.20522 0.21956 Eigenvalues --- 0.22000 0.22698 0.27379 0.28519 0.29318 Eigenvalues --- 0.37096 0.37197 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37257 0.37297 0.37349 Eigenvalues --- 0.53930 0.63347 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-7.69060663D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.89550 0.06141 0.04878 -0.00570 Iteration 1 RMS(Cart)= 0.00122428 RMS(Int)= 0.00000262 Iteration 2 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000231 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000231 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03087 -0.00002 0.00004 -0.00010 -0.00006 2.03081 R2 2.02840 -0.00001 0.00003 -0.00006 -0.00003 2.02837 R3 2.48736 -0.00016 -0.00006 -0.00009 -0.00015 2.48721 R4 2.04970 0.00008 0.00005 0.00011 0.00017 2.04987 R5 2.05133 -0.00002 -0.00005 0.00001 -0.00004 2.05129 R6 2.93613 -0.00029 0.00025 -0.00132 -0.00107 2.93506 R7 2.85155 -0.00012 -0.00036 0.00007 -0.00028 2.85126 R8 2.05133 -0.00002 -0.00005 0.00001 -0.00004 2.05129 R9 2.04970 0.00008 0.00005 0.00011 0.00017 2.04987 R10 2.85155 -0.00012 -0.00036 0.00007 -0.00028 2.85126 R11 2.48736 -0.00016 -0.00006 -0.00009 -0.00015 2.48721 R12 2.03510 0.00001 0.00003 -0.00001 0.00001 2.03512 R13 2.02840 -0.00001 0.00003 -0.00006 -0.00003 2.02837 R14 2.03087 -0.00002 0.00004 -0.00010 -0.00006 2.03081 R15 2.03510 0.00001 0.00003 -0.00001 0.00001 2.03512 A1 2.02973 0.00004 -0.00041 0.00072 0.00031 2.03004 A2 2.12630 -0.00001 0.00018 -0.00024 -0.00006 2.12624 A3 2.12715 -0.00003 0.00023 -0.00048 -0.00026 2.12690 A4 1.88039 -0.00002 -0.00014 0.00000 -0.00014 1.88025 A5 1.90839 0.00009 0.00003 0.00104 0.00107 1.90946 A6 1.91947 -0.00002 0.00039 -0.00039 0.00001 1.91948 A7 1.89065 0.00003 -0.00015 0.00022 0.00008 1.89073 A8 1.92038 -0.00006 0.00018 -0.00124 -0.00106 1.91932 A9 1.94324 -0.00002 -0.00032 0.00038 0.00006 1.94330 A10 1.89065 0.00003 -0.00015 0.00022 0.00008 1.89073 A11 1.90839 0.00009 0.00003 0.00104 0.00107 1.90946 A12 1.94324 -0.00002 -0.00032 0.00038 0.00006 1.94330 A13 1.88039 -0.00002 -0.00014 0.00000 -0.00014 1.88025 A14 1.92038 -0.00006 0.00018 -0.00124 -0.00106 1.91932 A15 1.91947 -0.00002 0.00039 -0.00039 0.00001 1.91948 A16 2.17855 -0.00007 0.00013 -0.00048 -0.00035 2.17820 A17 2.01600 0.00002 -0.00018 0.00024 0.00007 2.01607 A18 2.08850 0.00005 0.00003 0.00023 0.00026 2.08876 A19 2.12715 -0.00003 0.00023 -0.00048 -0.00026 2.12690 A20 2.12630 -0.00001 0.00018 -0.00024 -0.00006 2.12624 A21 2.02973 0.00004 -0.00041 0.00072 0.00031 2.03004 A22 2.17855 -0.00007 0.00013 -0.00048 -0.00035 2.17820 A23 2.08850 0.00005 0.00003 0.00023 0.00026 2.08876 A24 2.01600 0.00002 -0.00018 0.00024 0.00007 2.01607 D1 -0.01692 -0.00010 -0.00086 -0.00238 -0.00324 -0.02015 D2 -3.14016 -0.00009 -0.00053 -0.00166 -0.00219 3.14084 D3 3.12638 -0.00001 -0.00050 -0.00019 -0.00069 3.12569 D4 0.00314 0.00000 -0.00017 0.00052 0.00036 0.00349 D5 -1.09682 0.00004 -0.00023 0.00069 0.00046 -1.09636 D6 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 1.01704 -0.00002 -0.00030 -0.00047 -0.00077 1.01627 D8 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D9 1.09682 -0.00004 0.00023 -0.00069 -0.00046 1.09636 D10 -1.02773 -0.00006 -0.00007 -0.00116 -0.00123 -1.02896 D11 1.02772 0.00006 0.00007 0.00116 0.00123 1.02896 D12 -1.01704 0.00002 0.00030 0.00047 0.00077 -1.01627 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.11895 0.00006 -0.00068 0.00062 -0.00005 0.11890 D15 -3.04031 0.00004 -0.00099 -0.00006 -0.00106 -3.04137 D16 2.18764 -0.00002 -0.00050 -0.00038 -0.00088 2.18676 D17 -0.97162 -0.00003 -0.00081 -0.00107 -0.00188 -0.97350 D18 -1.99915 -0.00003 -0.00077 -0.00068 -0.00145 -2.00060 D19 1.12477 -0.00005 -0.00109 -0.00136 -0.00245 1.12232 D20 1.99915 0.00003 0.00077 0.00068 0.00145 2.00060 D21 -1.12477 0.00005 0.00109 0.00136 0.00245 -1.12232 D22 -2.18764 0.00002 0.00050 0.00038 0.00088 -2.18676 D23 0.97162 0.00003 0.00081 0.00107 0.00188 0.97350 D24 -0.11895 -0.00006 0.00068 -0.00062 0.00005 -0.11890 D25 3.04031 -0.00004 0.00099 0.00006 0.00106 3.04137 D26 -3.12638 0.00001 0.00050 0.00019 0.00069 -3.12569 D27 0.01692 0.00010 0.00086 0.00238 0.00323 0.02015 D28 -0.00314 0.00000 0.00017 -0.00052 -0.00036 -0.00349 D29 3.14016 0.00009 0.00053 0.00166 0.00219 -3.14084 Item Value Threshold Converged? Maximum Force 0.000291 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.003967 0.001800 NO RMS Displacement 0.001224 0.001200 NO Predicted change in Energy=-1.332855D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.962612 -1.669291 0.220410 2 1 0 -2.790106 -2.547112 -0.375046 3 1 0 -3.961239 -1.533628 0.589802 4 6 0 -0.575003 -0.940599 0.010541 5 1 0 -0.484269 -1.784381 -0.665082 6 1 0 -0.277122 -0.048988 -0.532234 7 6 0 0.396288 -1.131162 1.207457 8 1 0 0.098407 -2.022772 1.750232 9 1 0 0.305554 -0.287379 1.883079 10 6 0 1.824438 -1.265739 0.739666 11 6 0 2.783897 -0.402470 0.997588 12 1 0 2.035995 -2.134473 0.139381 13 1 0 3.782524 -0.538133 0.628196 14 1 0 2.611391 0.475352 1.593043 15 6 0 -2.003153 -0.806021 0.478331 16 1 0 -2.214710 0.062712 1.078616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074661 0.000000 3 H 1.073365 1.824729 0.000000 4 C 2.505137 2.763375 3.486233 0.000000 5 H 2.634298 2.445969 3.704988 1.084743 0.000000 6 H 3.225478 3.546889 4.127450 1.085498 1.752754 7 C 3.542041 3.829143 4.419448 1.553167 2.169902 8 H 3.440224 3.624258 4.250481 2.156642 2.496013 9 H 3.918553 4.448441 4.629387 2.169902 3.059078 10 C 4.832011 4.917165 5.793814 2.528766 2.751806 11 C 5.935588 6.128060 6.851472 3.542041 3.918553 12 H 5.020859 4.870950 6.044064 2.873890 2.668605 13 H 6.851472 6.945643 7.807583 4.419448 4.629387 14 H 6.128060 6.494985 6.945643 3.829143 4.448441 15 C 1.316176 2.092593 2.091875 1.508824 2.138128 16 H 2.072610 3.042269 2.416114 2.199103 3.073543 6 7 8 9 10 6 H 0.000000 7 C 2.156642 0.000000 8 H 3.040806 1.085498 0.000000 9 H 2.496013 1.084743 1.752754 0.000000 10 C 2.741308 1.508824 2.138580 2.138128 0.000000 11 C 3.440224 2.505137 3.225478 2.634298 1.316176 12 H 3.186036 2.199103 2.522214 3.073543 1.076939 13 H 4.250481 3.486233 4.127450 3.704988 2.091875 14 H 3.624258 2.763375 3.546889 2.445969 2.092593 15 C 2.138580 2.528766 2.741308 2.751806 3.863947 16 H 2.522214 2.873890 3.186036 2.668605 4.265488 11 12 13 14 15 11 C 0.000000 12 H 2.072610 0.000000 13 H 1.073365 2.416114 0.000000 14 H 1.074661 3.042269 1.824729 0.000000 15 C 4.832011 4.265488 5.793814 4.917165 0.000000 16 H 5.020859 4.876297 6.044064 4.870950 1.076939 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.956062 0.219074 0.146646 2 1 0 2.974818 1.293553 0.152921 3 1 0 3.872670 -0.274326 0.408369 4 6 0 0.543920 0.169428 -0.527757 5 1 0 0.649299 1.246365 -0.603716 6 1 0 0.209849 -0.198908 -1.492656 7 6 0 -0.543920 -0.169428 0.527757 8 1 0 -0.209849 0.198908 1.492656 9 1 0 -0.649299 -1.246365 0.603716 10 6 0 -1.870168 0.454291 0.169159 11 6 0 -2.956062 -0.219074 -0.146646 12 1 0 -1.890325 1.531032 0.164872 13 1 0 -3.872670 0.274326 -0.408369 14 1 0 -2.974818 -1.293553 -0.152921 15 6 0 1.870168 -0.454291 -0.169159 16 1 0 1.890325 -1.531032 -0.164872 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8983014 1.3639931 1.3467955 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0951838127 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692535162 A.U. after 9 cycles Convg = 0.3162D-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 -0.000004495 0.000074904 -0.000052626 2 1 0.000007154 -0.000013308 0.000035990 3 1 -0.000010651 -0.000012808 0.000005000 4 6 0.000076436 0.000045616 0.000107499 5 1 0.000002725 0.000004243 -0.000004559 6 1 0.000027615 0.000011597 -0.000044288 7 6 -0.000076435 -0.000045617 -0.000107499 8 1 -0.000027616 -0.000011596 0.000044289 9 1 -0.000002725 -0.000004243 0.000004559 10 6 0.000031940 0.000094903 -0.000043836 11 6 0.000004491 -0.000074897 0.000052613 12 1 -0.000007215 0.000002105 0.000006163 13 1 0.000010652 0.000012805 -0.000004996 14 1 -0.000007153 0.000013305 -0.000035987 15 6 -0.000031938 -0.000094906 0.000043841 16 1 0.000007214 -0.000002104 -0.000006164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000107499 RMS 0.000043134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000109961 RMS 0.000021752 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 Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -1.02D-06 DEPred=-1.33D-06 R= 7.67D-01 SS= 1.41D+00 RLast= 8.38D-03 DXNew= 2.4000D+00 2.5137D-02 Trust test= 7.67D-01 RLast= 8.38D-03 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 1 1 0 Eigenvalues --- 0.00199 0.00237 0.00237 0.01260 0.01872 Eigenvalues --- 0.02681 0.02681 0.02972 0.04091 0.04135 Eigenvalues --- 0.04669 0.05371 0.05529 0.08344 0.08959 Eigenvalues --- 0.12620 0.12990 0.14811 0.15921 0.15998 Eigenvalues --- 0.16000 0.16000 0.16074 0.20746 0.21956 Eigenvalues --- 0.22000 0.22564 0.26863 0.28513 0.28519 Eigenvalues --- 0.37027 0.37195 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37236 0.37301 0.37695 Eigenvalues --- 0.53930 0.62917 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-8.00080846D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.85043 0.16601 -0.00620 -0.00865 -0.00159 Iteration 1 RMS(Cart)= 0.00023501 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03081 -0.00001 0.00000 -0.00002 -0.00003 2.03079 R2 2.02837 0.00001 0.00000 0.00002 0.00002 2.02839 R3 2.48721 -0.00002 0.00003 -0.00010 -0.00007 2.48714 R4 2.04987 0.00000 -0.00004 0.00006 0.00002 2.04989 R5 2.05129 0.00004 0.00002 0.00007 0.00009 2.05139 R6 2.93506 -0.00011 0.00012 -0.00055 -0.00043 2.93464 R7 2.85126 0.00003 0.00008 -0.00002 0.00006 2.85132 R8 2.05129 0.00004 0.00002 0.00007 0.00009 2.05139 R9 2.04987 0.00000 -0.00004 0.00006 0.00002 2.04989 R10 2.85126 0.00003 0.00008 -0.00002 0.00006 2.85132 R11 2.48721 -0.00002 0.00003 -0.00010 -0.00007 2.48714 R12 2.03512 -0.00001 0.00000 -0.00001 -0.00001 2.03511 R13 2.02837 0.00001 0.00000 0.00002 0.00002 2.02839 R14 2.03081 -0.00001 0.00000 -0.00002 -0.00003 2.03079 R15 2.03512 -0.00001 0.00000 -0.00001 -0.00001 2.03511 A1 2.03004 -0.00001 0.00002 -0.00004 -0.00001 2.03003 A2 2.12624 -0.00001 -0.00002 -0.00002 -0.00004 2.12620 A3 2.12690 0.00002 0.00000 0.00006 0.00006 2.12695 A4 1.88025 -0.00001 0.00005 -0.00024 -0.00019 1.88006 A5 1.90946 0.00000 -0.00016 0.00017 0.00001 1.90948 A6 1.91948 0.00000 -0.00007 -0.00004 -0.00011 1.91937 A7 1.89073 0.00001 0.00002 0.00011 0.00013 1.89086 A8 1.91932 0.00002 0.00012 0.00001 0.00014 1.91946 A9 1.94330 -0.00001 0.00004 -0.00003 0.00001 1.94331 A10 1.89073 0.00001 0.00002 0.00011 0.00013 1.89086 A11 1.90946 0.00000 -0.00016 0.00017 0.00001 1.90948 A12 1.94330 -0.00001 0.00004 -0.00003 0.00001 1.94331 A13 1.88025 -0.00001 0.00005 -0.00024 -0.00019 1.88006 A14 1.91932 0.00002 0.00012 0.00001 0.00014 1.91946 A15 1.91948 0.00000 -0.00007 -0.00004 -0.00011 1.91937 A16 2.17820 0.00003 0.00005 0.00007 0.00012 2.17832 A17 2.01607 -0.00002 0.00000 -0.00011 -0.00010 2.01596 A18 2.08876 -0.00001 -0.00005 0.00005 0.00000 2.08876 A19 2.12690 0.00002 0.00000 0.00006 0.00006 2.12695 A20 2.12624 -0.00001 -0.00002 -0.00002 -0.00004 2.12620 A21 2.03004 -0.00001 0.00002 -0.00004 -0.00001 2.03003 A22 2.17820 0.00003 0.00005 0.00007 0.00012 2.17832 A23 2.08876 -0.00001 -0.00005 0.00005 0.00000 2.08876 A24 2.01607 -0.00002 0.00000 -0.00011 -0.00010 2.01596 D1 -0.02015 0.00004 0.00070 0.00044 0.00113 -0.01902 D2 3.14084 0.00003 0.00039 0.00012 0.00051 3.14135 D3 3.12569 0.00000 0.00029 -0.00026 0.00003 3.12572 D4 0.00349 -0.00001 -0.00002 -0.00057 -0.00059 0.00290 D5 -1.09636 -0.00001 -0.00002 -0.00012 -0.00014 -1.09651 D6 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 1.01627 0.00001 0.00017 -0.00005 0.00012 1.01639 D8 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D9 1.09636 0.00001 0.00002 0.00012 0.00014 1.09651 D10 -1.02896 0.00002 0.00019 0.00007 0.00026 -1.02869 D11 1.02896 -0.00002 -0.00019 -0.00007 -0.00026 1.02869 D12 -1.01627 -0.00001 -0.00017 0.00005 -0.00012 -1.01639 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.11890 -0.00001 -0.00065 -0.00008 -0.00072 0.11817 D15 -3.04137 0.00000 -0.00035 0.00023 -0.00012 -3.04149 D16 2.18676 -0.00001 -0.00055 -0.00038 -0.00093 2.18583 D17 -0.97350 0.00000 -0.00026 -0.00008 -0.00034 -0.97384 D18 -2.00060 0.00000 -0.00042 -0.00025 -0.00067 -2.00127 D19 1.12232 0.00001 -0.00012 0.00005 -0.00007 1.12225 D20 2.00060 0.00000 0.00042 0.00025 0.00067 2.00127 D21 -1.12232 -0.00001 0.00012 -0.00005 0.00007 -1.12225 D22 -2.18676 0.00001 0.00055 0.00038 0.00093 -2.18583 D23 0.97350 0.00000 0.00026 0.00008 0.00034 0.97384 D24 -0.11890 0.00001 0.00065 0.00008 0.00072 -0.11817 D25 3.04137 0.00000 0.00035 -0.00023 0.00012 3.04149 D26 -3.12569 0.00000 -0.00029 0.00026 -0.00003 -3.12572 D27 0.02015 -0.00004 -0.00070 -0.00044 -0.00113 0.01902 D28 -0.00349 0.00001 0.00002 0.00057 0.00059 -0.00290 D29 -3.14084 -0.00003 -0.00039 -0.00012 -0.00051 -3.14135 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.000501 0.001800 YES RMS Displacement 0.000235 0.001200 YES Predicted change in Energy=-1.327379D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0747 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,15) 1.3162 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0847 -DE/DX = 0.0 ! ! R5 R(4,6) 1.0855 -DE/DX = 0.0 ! ! R6 R(4,7) 1.5532 -DE/DX = -0.0001 ! ! R7 R(4,15) 1.5088 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0855 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0847 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5088 -DE/DX = 0.0 ! ! R11 R(10,11) 1.3162 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0769 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0734 -DE/DX = 0.0 ! ! R14 R(11,14) 1.0747 -DE/DX = 0.0 ! ! R15 R(15,16) 1.0769 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3127 -DE/DX = 0.0 ! ! A2 A(2,1,15) 121.8246 -DE/DX = 0.0 ! ! A3 A(3,1,15) 121.8623 -DE/DX = 0.0 ! ! A4 A(5,4,6) 107.7302 -DE/DX = 0.0 ! ! A5 A(5,4,7) 109.4043 -DE/DX = 0.0 ! ! A6 A(5,4,15) 109.9779 -DE/DX = 0.0 ! ! A7 A(6,4,7) 108.3307 -DE/DX = 0.0 ! ! A8 A(6,4,15) 109.9689 -DE/DX = 0.0 ! ! A9 A(7,4,15) 111.3427 -DE/DX = 0.0 ! ! A10 A(4,7,8) 108.3307 -DE/DX = 0.0 ! ! A11 A(4,7,9) 109.4043 -DE/DX = 0.0 ! ! A12 A(4,7,10) 111.3427 -DE/DX = 0.0 ! ! A13 A(8,7,9) 107.7302 -DE/DX = 0.0 ! ! A14 A(8,7,10) 109.9689 -DE/DX = 0.0 ! ! A15 A(9,7,10) 109.9779 -DE/DX = 0.0 ! ! A16 A(7,10,11) 124.8019 -DE/DX = 0.0 ! ! A17 A(7,10,12) 115.5122 -DE/DX = 0.0 ! ! A18 A(11,10,12) 119.6774 -DE/DX = 0.0 ! ! A19 A(10,11,13) 121.8623 -DE/DX = 0.0 ! ! A20 A(10,11,14) 121.8246 -DE/DX = 0.0 ! ! A21 A(13,11,14) 116.3127 -DE/DX = 0.0 ! ! A22 A(1,15,4) 124.8019 -DE/DX = 0.0 ! ! A23 A(1,15,16) 119.6774 -DE/DX = 0.0 ! ! A24 A(4,15,16) 115.5122 -DE/DX = 0.0 ! ! D1 D(2,1,15,4) -1.1545 -DE/DX = 0.0 ! ! D2 D(2,1,15,16) 179.9568 -DE/DX = 0.0 ! ! D3 D(3,1,15,4) 179.0888 -DE/DX = 0.0 ! ! D4 D(3,1,15,16) 0.2001 -DE/DX = 0.0 ! ! D5 D(5,4,7,8) -62.8169 -DE/DX = 0.0 ! ! D6 D(5,4,7,9) -180.0 -DE/DX = 0.0 ! ! D7 D(5,4,7,10) 58.2281 -DE/DX = 0.0 ! ! D8 D(6,4,7,8) -180.0 -DE/DX = 0.0 ! ! D9 D(6,4,7,9) 62.8169 -DE/DX = 0.0 ! ! D10 D(6,4,7,10) -58.955 -DE/DX = 0.0 ! ! D11 D(15,4,7,8) 58.955 -DE/DX = 0.0 ! ! D12 D(15,4,7,9) -58.2281 -DE/DX = 0.0 ! ! D13 D(15,4,7,10) 180.0 -DE/DX = 0.0 ! ! D14 D(5,4,15,1) 6.8122 -DE/DX = 0.0 ! ! D15 D(5,4,15,16) -174.2576 -DE/DX = 0.0 ! ! D16 D(6,4,15,1) 125.2923 -DE/DX = 0.0 ! ! D17 D(6,4,15,16) -55.7775 -DE/DX = 0.0 ! ! D18 D(7,4,15,1) -114.6261 -DE/DX = 0.0 ! ! D19 D(7,4,15,16) 64.3041 -DE/DX = 0.0 ! ! D20 D(4,7,10,11) 114.6261 -DE/DX = 0.0 ! ! D21 D(4,7,10,12) -64.3041 -DE/DX = 0.0 ! ! D22 D(8,7,10,11) -125.2923 -DE/DX = 0.0 ! ! D23 D(8,7,10,12) 55.7775 -DE/DX = 0.0 ! ! D24 D(9,7,10,11) -6.8122 -DE/DX = 0.0 ! ! D25 D(9,7,10,12) 174.2576 -DE/DX = 0.0 ! ! D26 D(7,10,11,13) -179.0888 -DE/DX = 0.0 ! ! D27 D(7,10,11,14) 1.1545 -DE/DX = 0.0 ! ! D28 D(12,10,11,13) -0.2001 -DE/DX = 0.0 ! ! D29 D(12,10,11,14) -179.9568 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.962612 -1.669291 0.220410 2 1 0 -2.790106 -2.547112 -0.375046 3 1 0 -3.961239 -1.533628 0.589802 4 6 0 -0.575003 -0.940599 0.010541 5 1 0 -0.484269 -1.784381 -0.665082 6 1 0 -0.277122 -0.048988 -0.532234 7 6 0 0.396288 -1.131162 1.207457 8 1 0 0.098407 -2.022772 1.750232 9 1 0 0.305554 -0.287379 1.883079 10 6 0 1.824438 -1.265739 0.739666 11 6 0 2.783897 -0.402470 0.997588 12 1 0 2.035995 -2.134473 0.139381 13 1 0 3.782524 -0.538133 0.628196 14 1 0 2.611391 0.475352 1.593043 15 6 0 -2.003153 -0.806021 0.478331 16 1 0 -2.214710 0.062712 1.078616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074661 0.000000 3 H 1.073365 1.824729 0.000000 4 C 2.505137 2.763375 3.486233 0.000000 5 H 2.634298 2.445969 3.704988 1.084743 0.000000 6 H 3.225478 3.546889 4.127450 1.085498 1.752754 7 C 3.542041 3.829143 4.419448 1.553167 2.169902 8 H 3.440224 3.624258 4.250481 2.156642 2.496013 9 H 3.918553 4.448441 4.629387 2.169902 3.059078 10 C 4.832011 4.917165 5.793814 2.528766 2.751806 11 C 5.935588 6.128060 6.851472 3.542041 3.918553 12 H 5.020859 4.870950 6.044064 2.873890 2.668605 13 H 6.851472 6.945643 7.807583 4.419448 4.629387 14 H 6.128060 6.494985 6.945643 3.829143 4.448441 15 C 1.316176 2.092593 2.091875 1.508824 2.138128 16 H 2.072610 3.042269 2.416114 2.199103 3.073543 6 7 8 9 10 6 H 0.000000 7 C 2.156642 0.000000 8 H 3.040806 1.085498 0.000000 9 H 2.496013 1.084743 1.752754 0.000000 10 C 2.741308 1.508824 2.138580 2.138128 0.000000 11 C 3.440224 2.505137 3.225478 2.634298 1.316176 12 H 3.186036 2.199103 2.522214 3.073543 1.076939 13 H 4.250481 3.486233 4.127450 3.704988 2.091875 14 H 3.624258 2.763375 3.546889 2.445969 2.092593 15 C 2.138580 2.528766 2.741308 2.751806 3.863947 16 H 2.522214 2.873890 3.186036 2.668605 4.265488 11 12 13 14 15 11 C 0.000000 12 H 2.072610 0.000000 13 H 1.073365 2.416114 0.000000 14 H 1.074661 3.042269 1.824729 0.000000 15 C 4.832011 4.265488 5.793814 4.917165 0.000000 16 H 5.020859 4.876297 6.044064 4.870950 1.076939 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.956062 0.219074 0.146646 2 1 0 2.974818 1.293553 0.152921 3 1 0 3.872670 -0.274326 0.408369 4 6 0 0.543920 0.169428 -0.527757 5 1 0 0.649299 1.246365 -0.603716 6 1 0 0.209849 -0.198908 -1.492656 7 6 0 -0.543920 -0.169428 0.527757 8 1 0 -0.209849 0.198908 1.492656 9 1 0 -0.649299 -1.246365 0.603716 10 6 0 -1.870168 0.454291 0.169159 11 6 0 -2.956062 -0.219074 -0.146646 12 1 0 -1.890325 1.531032 0.164872 13 1 0 -3.872670 0.274326 -0.408369 14 1 0 -2.974818 -1.293553 -0.152921 15 6 0 1.870168 -0.454291 -0.169159 16 1 0 1.890325 -1.531032 -0.164872 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8983014 1.3639931 1.3467955 ********************************************************************** 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 -- -11.17276 -11.17255 -11.16818 -11.16798 -11.15786 Alpha occ. eigenvalues -- -11.15786 -1.09908 -1.05402 -0.97639 -0.86633 Alpha occ. eigenvalues -- -0.76231 -0.75261 -0.65916 -0.63805 -0.61327 Alpha occ. eigenvalues -- -0.56626 -0.56533 -0.52791 -0.49671 -0.48261 Alpha occ. eigenvalues -- -0.46369 -0.37255 -0.35293 Alpha virt. eigenvalues -- 0.18366 0.19664 0.28202 0.28623 0.30479 Alpha virt. eigenvalues -- 0.32311 0.33425 0.34217 0.37390 0.37415 Alpha virt. eigenvalues -- 0.37828 0.39229 0.43776 0.51320 0.53019 Alpha virt. eigenvalues -- 0.60379 0.60431 0.85535 0.90365 0.92869 Alpha virt. eigenvalues -- 0.94058 0.98696 0.99993 1.01556 1.01849 Alpha virt. eigenvalues -- 1.09462 1.10502 1.11891 1.12369 1.12447 Alpha virt. eigenvalues -- 1.19319 1.21508 1.27305 1.30313 1.33137 Alpha virt. eigenvalues -- 1.36149 1.36852 1.39495 1.39599 1.42236 Alpha virt. eigenvalues -- 1.43024 1.46181 1.62118 1.66281 1.72141 Alpha virt. eigenvalues -- 1.76263 1.81110 1.98568 2.16370 2.22782 Alpha virt. eigenvalues -- 2.52939 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195600 0.399803 0.396011 -0.080130 0.001782 0.000956 2 H 0.399803 0.469523 -0.021665 -0.001949 0.002262 0.000058 3 H 0.396011 -0.021665 0.466157 0.002628 0.000055 -0.000059 4 C -0.080130 -0.001949 0.002628 5.462845 0.391660 0.382627 5 H 0.001782 0.002262 0.000055 0.391660 0.499209 -0.022558 6 H 0.000956 0.000058 -0.000059 0.382627 -0.022558 0.501005 7 C 0.000756 0.000056 -0.000070 0.234723 -0.043475 -0.049128 8 H 0.000921 0.000062 -0.000010 -0.049128 -0.001042 0.003368 9 H 0.000182 0.000003 0.000000 -0.043475 0.002810 -0.001042 10 C -0.000055 -0.000001 0.000001 -0.082152 -0.000101 0.000962 11 C 0.000000 0.000000 0.000000 0.000756 0.000182 0.000921 12 H 0.000002 0.000000 0.000000 -0.000138 0.001402 0.000209 13 H 0.000000 0.000000 0.000000 -0.000070 0.000000 -0.000010 14 H 0.000000 0.000000 0.000000 0.000056 0.000003 0.000062 15 C 0.544539 -0.054800 -0.051146 0.273799 -0.049618 -0.045537 16 H -0.040978 0.002309 -0.002115 -0.040138 0.002210 -0.000554 7 8 9 10 11 12 1 C 0.000756 0.000921 0.000182 -0.000055 0.000000 0.000002 2 H 0.000056 0.000062 0.000003 -0.000001 0.000000 0.000000 3 H -0.000070 -0.000010 0.000000 0.000001 0.000000 0.000000 4 C 0.234723 -0.049128 -0.043475 -0.082152 0.000756 -0.000138 5 H -0.043475 -0.001042 0.002810 -0.000101 0.000182 0.001402 6 H -0.049128 0.003368 -0.001042 0.000962 0.000921 0.000209 7 C 5.462845 0.382627 0.391660 0.273799 -0.080130 -0.040138 8 H 0.382627 0.501005 -0.022558 -0.045537 0.000956 -0.000554 9 H 0.391660 -0.022558 0.499209 -0.049618 0.001782 0.002210 10 C 0.273799 -0.045537 -0.049618 5.268918 0.544539 0.398249 11 C -0.080130 0.000956 0.001782 0.544539 5.195600 -0.040978 12 H -0.040138 -0.000554 0.002210 0.398249 -0.040978 0.459279 13 H 0.002628 -0.000059 0.000055 -0.051146 0.396011 -0.002115 14 H -0.001949 0.000058 0.002262 -0.054800 0.399803 0.002309 15 C -0.082152 0.000962 -0.000101 0.004458 -0.000055 -0.000032 16 H -0.000138 0.000209 0.001402 -0.000032 0.000002 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.544539 -0.040978 2 H 0.000000 0.000000 -0.054800 0.002309 3 H 0.000000 0.000000 -0.051146 -0.002115 4 C -0.000070 0.000056 0.273799 -0.040138 5 H 0.000000 0.000003 -0.049618 0.002210 6 H -0.000010 0.000062 -0.045537 -0.000554 7 C 0.002628 -0.001949 -0.082152 -0.000138 8 H -0.000059 0.000058 0.000962 0.000209 9 H 0.000055 0.002262 -0.000101 0.001402 10 C -0.051146 -0.054800 0.004458 -0.000032 11 C 0.396011 0.399803 -0.000055 0.000002 12 H -0.002115 0.002309 -0.000032 0.000000 13 H 0.466157 -0.021665 0.000001 0.000000 14 H -0.021665 0.469523 -0.000001 0.000000 15 C 0.000001 -0.000001 5.268918 0.398249 16 H 0.000000 0.000000 0.398249 0.459279 Mulliken atomic charges: 1 1 C -0.419389 2 H 0.204340 3 H 0.210213 4 C -0.451915 5 H 0.215218 6 H 0.228722 7 C -0.451915 8 H 0.228722 9 H 0.215218 10 C -0.207483 11 C -0.419389 12 H 0.220296 13 H 0.210213 14 H 0.204340 15 C -0.207483 16 H 0.220296 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004837 4 C -0.007975 7 C -0.007975 10 C 0.012812 11 C -0.004837 15 C 0.012812 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 910.1983 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.9007 YY= -36.1926 ZZ= -42.0936 XY= 0.0385 XZ= 1.6263 YZ= 0.2346 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1616 YY= 2.8697 ZZ= -3.0313 XY= 0.0385 XZ= 1.6263 YZ= 0.2346 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.0614 YYYY= -93.2270 ZZZZ= -87.8645 XXXY= -3.8764 XXXZ= 36.2285 YYYX= 1.7138 YYYZ= 0.1118 ZZZX= 1.0237 ZZZY= 1.3293 XXYY= -183.1788 XXZZ= -217.8676 YYZZ= -33.4110 XXYZ= -1.2676 YYXZ= 0.6122 ZZXY= 0.2016 N-N= 2.130951838127D+02 E-N=-9.643653167506D+02 KE= 2.312827046202D+02 1|1|UNPC-CHWS-264|FOpt|RHF|3-21G|C6H10|CWJ10|04-Mar-2013|0||# opt hf/3 -21g geom=connectivity||Title Card Required||0,1|C,-2.9626116814,-1.66 92907892,0.2204096192|H,-2.7901058487,-2.5471122012,-0.3750460226|H,-3 .9612391628,-1.5336281383,0.5898016488|C,-0.5750030094,-0.9405985929,0 .010540706|H,-0.4842685952,-1.7843812717,-0.6650818408|H,-0.2771218711 ,-0.0489882787,-0.5322343943|C,0.3962882507,-1.1311621389,1.207456736| H,0.0984071249,-2.0227724617,1.7502318292|H,0.3055538321,-0.2873794653 ,1.8830792884|C,1.8244380555,-1.2657394453,0.7396664803|C,2.7838969226 ,-0.4024699351,0.9975878368|H,2.0359949442,-2.134472852,0.1393811342|H ,3.782524389,-0.5381325442,0.6281957512|H,2.611391069,0.4753515115,1.5 93043422|C,-2.0031528142,-0.8060212742,0.4783309596|H,-2.2147096952,0. 0627121272,1.078616316||Version=EM64W-G09RevC.01|State=1-A|HF=-231.692 5352|RMSD=3.162e-009|RMSF=4.313e-005|Dipole=0.,0.,0.|Quadrupole=0.2545 206,1.0136786,-1.2681992,0.3539683,-1.0546995,1.9307931|PG=C01 [X(C6H1 0)]||@ IT TAKES GREATER CHARACTER TO CARRY OFF GOOD FORTUNE THAN BAD. FRENCH PROVERB. Job cpu time: 0 days 0 hours 0 minutes 18.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 04 14:00:41 2013.