Entering Link 1 = C:\G09W\l1.exe PID= 3652. 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 13-Mar-2013 ****************************************** %chk=E:\3rdyearcomplab\Module3\1_5hexadiene\g C2_3\Gauche_C2_3.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------- Gauche_C2_3 ----------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 1.50672 1.275 0. C 2.06431 -0.13285 0.00018 H 1.88391 1.82504 -0.90244 H 1.88031 1.80558 0.91549 H 3.14499 -0.10556 0.30107 H 1.52425 -0.74735 0.76821 C -0.03328 1.275 0. C -0.74991 0.15943 0.00014 H -0.48988 2.27385 -0.00015 H -1.84817 0.15943 0.00012 H -0.29331 -0.83942 0.00029 C 1.92857 -0.79669 -1.38275 C 1.38464 -0.18048 -2.42317 H 2.31878 -1.82184 -1.43741 H 1.28782 -0.6539 -3.40942 H 0.99444 0.84468 -2.36852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5142 estimate D2E/DX2 ! ! R2 R(1,3) 1.1221 estimate D2E/DX2 ! ! R3 R(1,4) 1.1221 estimate D2E/DX2 ! ! R4 R(1,7) 1.54 estimate D2E/DX2 ! ! R5 R(2,5) 1.1221 estimate D2E/DX2 ! ! R6 R(2,6) 1.1221 estimate D2E/DX2 ! ! R7 R(2,12) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.3259 estimate D2E/DX2 ! ! R9 R(7,9) 1.0983 estimate D2E/DX2 ! ! R10 R(8,10) 1.0983 estimate D2E/DX2 ! ! R11 R(8,11) 1.0983 estimate D2E/DX2 ! ! R12 R(12,13) 1.3259 estimate D2E/DX2 ! ! R13 R(12,14) 1.0983 estimate D2E/DX2 ! ! R14 R(13,15) 1.0983 estimate D2E/DX2 ! ! R15 R(13,16) 1.0983 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.3929 estimate D2E/DX2 ! ! A2 A(2,1,4) 108.4766 estimate D2E/DX2 ! ! A3 A(2,1,7) 111.6065 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.2056 estimate D2E/DX2 ! ! A5 A(3,1,7) 109.6417 estimate D2E/DX2 ! ! A6 A(4,1,7) 109.4465 estimate D2E/DX2 ! ! A7 A(1,2,5) 109.3931 estimate D2E/DX2 ! ! A8 A(1,2,6) 109.3904 estimate D2E/DX2 ! ! A9 A(1,2,12) 111.6054 estimate D2E/DX2 ! ! A10 A(5,2,6) 107.0555 estimate D2E/DX2 ! ! A11 A(5,2,12) 109.6438 estimate D2E/DX2 ! ! A12 A(6,2,12) 109.643 estimate D2E/DX2 ! ! A13 A(1,7,8) 122.7159 estimate D2E/DX2 ! ! A14 A(1,7,9) 114.5661 estimate D2E/DX2 ! ! A15 A(8,7,9) 122.718 estimate D2E/DX2 ! ! A16 A(7,8,10) 122.7159 estimate D2E/DX2 ! ! A17 A(7,8,11) 122.718 estimate D2E/DX2 ! ! A18 A(10,8,11) 114.5661 estimate D2E/DX2 ! ! A19 A(2,12,13) 122.7159 estimate D2E/DX2 ! ! A20 A(2,12,14) 114.5661 estimate D2E/DX2 ! ! A21 A(13,12,14) 122.718 estimate D2E/DX2 ! ! A22 A(12,13,15) 122.7159 estimate D2E/DX2 ! ! A23 A(12,13,16) 122.718 estimate D2E/DX2 ! ! A24 A(15,13,16) 114.5661 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 75.0021 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -168.027 estimate D2E/DX2 ! ! D3 D(3,1,2,12) -46.5139 estimate D2E/DX2 ! ! D4 D(4,1,2,5) -42.8276 estimate D2E/DX2 ! ! D5 D(4,1,2,6) 74.1433 estimate D2E/DX2 ! ! D6 D(4,1,2,12) -164.3436 estimate D2E/DX2 ! ! D7 D(7,1,2,5) -163.484 estimate D2E/DX2 ! ! D8 D(7,1,2,6) -46.5131 estimate D2E/DX2 ! ! D9 D(7,1,2,12) 75.0 estimate D2E/DX2 ! ! D10 D(2,1,7,8) 0.0 estimate D2E/DX2 ! ! D11 D(2,1,7,9) -179.9987 estimate D2E/DX2 ! ! D12 D(3,1,7,8) 121.3697 estimate D2E/DX2 ! ! D13 D(3,1,7,9) -58.629 estimate D2E/DX2 ! ! D14 D(4,1,7,8) -120.0877 estimate D2E/DX2 ! ! D15 D(4,1,7,9) 59.9135 estimate D2E/DX2 ! ! D16 D(1,2,12,13) 0.0 estimate D2E/DX2 ! ! D17 D(1,2,12,14) -179.9987 estimate D2E/DX2 ! ! D18 D(5,2,12,13) -121.3707 estimate D2E/DX2 ! ! D19 D(5,2,12,14) 58.6306 estimate D2E/DX2 ! ! D20 D(6,2,12,13) 121.3667 estimate D2E/DX2 ! ! D21 D(6,2,12,14) -58.6321 estimate D2E/DX2 ! ! D22 D(1,7,8,10) -179.9988 estimate D2E/DX2 ! ! D23 D(1,7,8,11) 0.0016 estimate D2E/DX2 ! ! D24 D(9,7,8,10) -0.0002 estimate D2E/DX2 ! ! D25 D(9,7,8,11) -179.9998 estimate D2E/DX2 ! ! D26 D(2,12,13,15) -179.9988 estimate D2E/DX2 ! ! D27 D(2,12,13,16) 0.0016 estimate D2E/DX2 ! ! D28 D(14,12,13,15) -0.0002 estimate D2E/DX2 ! ! D29 D(14,12,13,16) -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 1.506718 1.275000 0.000000 2 6 0 2.064309 -0.132851 0.000178 3 1 0 1.883912 1.825038 -0.902436 4 1 0 1.880311 1.805585 0.915492 5 1 0 3.144986 -0.105557 0.301075 6 1 0 1.524246 -0.747353 0.768212 7 6 0 -0.033282 1.275000 0.000000 8 6 0 -0.749906 0.159427 0.000141 9 1 0 -0.489877 2.273851 -0.000148 10 1 0 -1.848172 0.159427 0.000122 11 1 0 -0.293311 -0.839424 0.000293 12 6 0 1.928573 -0.796686 -1.382753 13 6 0 1.384640 -0.180477 -2.423174 14 1 0 2.318776 -1.821838 -1.437411 15 1 0 1.287821 -0.653905 -3.409420 16 1 0 0.994440 0.844676 -2.368517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514250 0.000000 3 H 1.122144 2.163466 0.000000 4 H 1.122149 2.151555 1.818036 0.000000 5 H 2.163447 1.122117 2.601142 2.372630 0.000000 6 H 2.163416 1.122122 3.088304 2.581853 1.804693 7 C 1.540000 2.526249 2.189193 2.186661 3.478213 8 C 2.517311 2.829352 3.244365 3.235080 3.915476 9 H 2.232508 3.509427 2.578842 2.583691 4.354829 10 H 3.535505 3.923383 4.185370 4.177239 5.009233 11 H 2.776850 2.461223 3.557328 3.543769 3.528585 12 C 2.526233 1.540000 2.665734 3.472186 2.189200 13 C 2.829327 2.517311 2.565932 3.916226 3.244374 14 H 3.509415 2.232508 3.711470 4.345872 2.578871 15 H 3.923358 3.535505 3.575675 5.010489 4.185394 16 H 2.461195 2.776850 1.975263 3.534520 3.557318 6 7 8 9 10 6 H 0.000000 7 C 2.665699 0.000000 8 C 2.565920 1.325916 0.000000 9 H 3.711433 1.098263 2.130353 0.000000 10 H 3.575670 2.130336 1.098267 2.513117 0.000000 11 H 1.975269 2.130353 1.098263 3.119474 1.848052 12 C 2.189193 3.170610 3.162404 4.145925 4.134042 13 C 3.244346 3.162386 3.247195 3.925378 4.054500 14 H 2.578870 4.145930 3.925401 5.170002 4.832739 15 H 4.185360 4.134022 4.054497 4.832711 4.703291 16 H 3.557291 2.617492 3.020406 3.139253 3.763039 11 12 13 14 15 11 H 0.000000 12 C 2.617520 0.000000 13 C 3.020418 1.325916 0.000000 14 H 3.139288 1.098263 2.130353 0.000000 15 H 3.763050 2.130336 1.098267 2.513117 0.000000 16 H 3.178956 2.130353 1.098263 3.119474 1.848052 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 0.515940 1.033588 0.557395 2 6 0 -0.515936 1.036583 -0.550835 3 1 0 -0.000600 0.920569 1.547153 4 1 0 1.048131 2.021487 0.550459 5 1 0 -1.047218 2.024888 -0.562589 6 1 0 0.000631 0.928818 -1.541139 7 6 0 1.540249 -0.101875 0.375421 8 6 0 1.493126 -0.953648 -0.639624 9 1 0 2.312906 -0.148983 1.154500 10 1 0 2.223611 -1.763426 -0.769391 11 1 0 0.720471 -0.906537 -1.418706 12 6 0 -1.540296 -0.099788 -0.374915 13 6 0 -1.493202 -0.956971 0.635566 14 1 0 -2.312964 -0.142698 -1.154226 15 1 0 -2.223723 -1.767397 0.761015 16 1 0 -0.720536 -0.914058 1.414879 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0707366 2.8929803 2.4451727 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 226.6223760434 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) = -231.672343012 A.U. after 11 cycles Convg = 0.5827D-08 -V/T = 2.0037 ********************************************************************** 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 -- -11.17570 -11.17554 -11.17475 -11.17440 -11.16053 Alpha occ. eigenvalues -- -11.16036 -1.10259 -1.03091 -0.96378 -0.87129 Alpha occ. eigenvalues -- -0.75631 -0.71069 -0.65428 -0.64775 -0.59851 Alpha occ. eigenvalues -- -0.58247 -0.52890 -0.52440 -0.48907 -0.46699 Alpha occ. eigenvalues -- -0.45463 -0.37835 -0.33732 Alpha virt. eigenvalues -- 0.18907 0.19213 0.27140 0.28240 0.31004 Alpha virt. eigenvalues -- 0.31248 0.33891 0.35770 0.37093 0.37899 Alpha virt. eigenvalues -- 0.38044 0.39533 0.41123 0.50648 0.52140 Alpha virt. eigenvalues -- 0.58703 0.64598 0.87556 0.93243 0.93871 Alpha virt. eigenvalues -- 0.95319 0.98231 1.03272 1.05996 1.07167 Alpha virt. eigenvalues -- 1.09445 1.09658 1.10705 1.11747 1.17218 Alpha virt. eigenvalues -- 1.17493 1.20108 1.30510 1.31376 1.33646 Alpha virt. eigenvalues -- 1.35693 1.36493 1.39007 1.39536 1.41835 Alpha virt. eigenvalues -- 1.44146 1.50564 1.56028 1.63556 1.66119 Alpha virt. eigenvalues -- 1.74254 1.76594 2.01616 2.04000 2.29610 Alpha virt. eigenvalues -- 2.67088 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.466001 0.236125 0.384355 0.389848 -0.041444 -0.044655 2 C 0.236125 5.466976 -0.044681 -0.043193 0.389865 0.383891 3 H 0.384355 -0.044681 0.516415 -0.023582 -0.000946 0.003349 4 H 0.389848 -0.043193 -0.023582 0.503204 -0.003284 -0.000881 5 H -0.041444 0.389865 -0.000946 -0.003284 0.503182 -0.025335 6 H -0.044655 0.383891 0.003349 -0.000881 -0.025335 0.518783 7 C 0.272686 -0.085316 -0.045432 -0.041355 0.003411 -0.003798 8 C -0.077456 -0.013668 0.001180 0.001079 0.000112 -0.000035 9 H -0.038994 0.002378 -0.000443 -0.000526 -0.000028 0.000042 10 H 0.002534 0.000085 -0.000044 -0.000048 0.000000 -0.000028 11 H -0.003565 -0.004775 0.000078 0.000056 0.000212 0.000322 12 C -0.085495 0.272538 -0.003660 0.003497 -0.040869 -0.045261 13 C -0.013485 -0.077420 0.000044 0.000109 0.001028 0.001123 14 H 0.002371 -0.038943 0.000039 -0.000029 -0.000475 -0.000427 15 H 0.000081 0.002531 -0.000029 0.000000 -0.000046 -0.000043 16 H -0.004774 -0.003521 0.000293 0.000212 0.000052 0.000077 7 8 9 10 11 12 1 C 0.272686 -0.077456 -0.038994 0.002534 -0.003565 -0.085495 2 C -0.085316 -0.013668 0.002378 0.000085 -0.004775 0.272538 3 H -0.045432 0.001180 -0.000443 -0.000044 0.000078 -0.003660 4 H -0.041355 0.001079 -0.000526 -0.000048 0.000056 0.003497 5 H 0.003411 0.000112 -0.000028 0.000000 0.000212 -0.040869 6 H -0.003798 -0.000035 0.000042 -0.000028 0.000322 -0.045261 7 C 5.266627 0.546493 0.399594 -0.046391 -0.049015 0.005889 8 C 0.546493 5.208917 -0.036444 0.391301 0.398031 -0.005393 9 H 0.399594 -0.036444 0.456526 -0.002115 0.001767 -0.000092 10 H -0.046391 0.391301 -0.002115 0.472171 -0.022860 0.000019 11 H -0.049015 0.398031 0.001767 -0.022860 0.462642 -0.001396 12 C 0.005889 -0.005393 -0.000092 0.000019 -0.001396 5.265678 13 C -0.005449 -0.005939 0.000069 0.000093 0.000498 0.546825 14 H -0.000090 0.000067 0.000000 0.000001 0.000021 0.399478 15 H 0.000020 0.000094 0.000001 0.000000 0.000018 -0.046385 16 H -0.001396 0.000500 0.000024 0.000018 0.000090 -0.049088 13 14 15 16 1 C -0.013485 0.002371 0.000081 -0.004774 2 C -0.077420 -0.038943 0.002531 -0.003521 3 H 0.000044 0.000039 -0.000029 0.000293 4 H 0.000109 -0.000029 0.000000 0.000212 5 H 0.001028 -0.000475 -0.000046 0.000052 6 H 0.001123 -0.000427 -0.000043 0.000077 7 C -0.005449 -0.000090 0.000020 -0.001396 8 C -0.005939 0.000067 0.000094 0.000500 9 H 0.000069 0.000000 0.000001 0.000024 10 H 0.000093 0.000001 0.000000 0.000018 11 H 0.000498 0.000021 0.000018 0.000090 12 C 0.546825 0.399478 -0.046385 -0.049088 13 C 5.208671 -0.036387 0.391363 0.398033 14 H -0.036387 0.456679 -0.002122 0.001770 15 H 0.391363 -0.002122 0.472024 -0.022851 16 H 0.398033 0.001770 -0.022851 0.462945 Mulliken atomic charges: 1 1 C -0.444134 2 C -0.442872 3 H 0.213064 4 H 0.214894 5 H 0.214565 6 H 0.212878 7 C -0.216479 8 C -0.408839 9 H 0.218239 10 H 0.205264 11 H 0.217874 12 C -0.216287 13 C -0.409174 14 H 0.218046 15 H 0.205346 16 H 0.217616 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016176 2 C -0.015430 7 C 0.001760 8 C 0.014299 12 C 0.001759 13 C 0.013788 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 613.4440 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0013 Y= 0.2700 Z= -0.0091 Tot= 0.2702 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.8276 YY= -38.8972 ZZ= -37.9456 XY= -0.0032 XZ= 2.0891 YZ= -0.0424 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9375 YY= -0.0071 ZZ= 0.9446 XY= -0.0032 XZ= 2.0891 YZ= -0.0424 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0119 YYY= 1.9918 ZZZ= -0.0098 XYY= -0.0122 XXY= -5.1979 XXZ= -0.0354 XZZ= -0.0072 YZZ= -1.3666 YYZ= -0.0895 XYZ= 2.7949 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -457.7597 YYYY= -239.5031 ZZZZ= -147.6249 XXXY= -0.0343 XXXZ= 19.1262 YYYX= 0.0482 YYYZ= -0.2234 ZZZX= 5.1481 ZZZY= -0.0744 XXYY= -105.7196 XXZZ= -99.2882 YYZZ= -66.8609 XXYZ= -0.0414 YYXZ= -4.5615 ZZXY= -0.0937 N-N= 2.266223760434D+02 E-N=-9.911742003997D+02 KE= 2.308237976315D+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 -0.000862205 0.023915029 0.008248438 2 6 0.016722149 -0.020291294 0.006015720 3 1 -0.006954444 -0.007553710 0.024307047 4 1 -0.009851517 -0.006939001 -0.019879064 5 1 -0.021366078 -0.002984955 -0.007771636 6 1 0.016509423 0.011867053 -0.015630436 7 6 0.002869666 0.002202422 0.001759748 8 6 -0.012857470 -0.001392773 0.003684792 9 1 0.002289778 -0.017050828 -0.000244090 10 1 0.017047541 0.003328712 0.000390245 11 1 -0.010189551 0.019985437 -0.001934674 12 6 0.003192727 -0.000192356 0.003153545 13 6 0.001589326 -0.003017683 -0.012939143 14 1 -0.007376718 0.015010064 -0.004019853 15 1 0.003259170 0.004732969 0.016408381 16 1 0.005978203 -0.021619085 -0.001549020 ------------------------------------------------------------------- Cartesian Forces: Max 0.024307047 RMS 0.011540860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.040836287 RMS 0.013970488 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 0.00577 0.01477 0.01477 Eigenvalues --- 0.03069 0.03069 0.03069 0.03069 0.04192 Eigenvalues --- 0.04243 0.05481 0.05528 0.09048 0.09102 Eigenvalues --- 0.12667 0.12697 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21934 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.30927 Eigenvalues --- 0.31347 0.31347 0.31350 0.31350 0.33875 Eigenvalues --- 0.33875 0.33875 0.33875 0.33875 0.33875 Eigenvalues --- 0.60481 0.60481 RFO step: Lambda=-4.66905614D-02 EMin= 2.36824121D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.772 Iteration 1 RMS(Cart)= 0.25582437 RMS(Int)= 0.01361607 Iteration 2 RMS(Cart)= 0.02624695 RMS(Int)= 0.00077705 Iteration 3 RMS(Cart)= 0.00036515 RMS(Int)= 0.00075810 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00075810 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86152 0.02215 0.00000 0.04806 0.04806 2.90958 R2 2.12055 -0.02559 0.00000 -0.05487 -0.05487 2.06567 R3 2.12055 -0.02278 0.00000 -0.04885 -0.04885 2.07170 R4 2.91018 0.00084 0.00000 0.00195 0.00195 2.91213 R5 2.12049 -0.02273 0.00000 -0.04875 -0.04875 2.07175 R6 2.12050 -0.02514 0.00000 -0.05391 -0.05391 2.06659 R7 2.91018 0.00066 0.00000 0.00154 0.00154 2.91172 R8 2.50562 -0.01520 0.00000 -0.01802 -0.01802 2.48760 R9 2.07542 -0.01646 0.00000 -0.03298 -0.03298 2.04243 R10 2.07542 -0.01705 0.00000 -0.03416 -0.03416 2.04126 R11 2.07542 -0.02241 0.00000 -0.04491 -0.04491 2.03050 R12 2.50562 -0.01520 0.00000 -0.01802 -0.01802 2.48760 R13 2.07542 -0.01643 0.00000 -0.03293 -0.03293 2.04249 R14 2.07542 -0.01706 0.00000 -0.03419 -0.03419 2.04123 R15 2.07542 -0.02238 0.00000 -0.04485 -0.04485 2.03057 A1 1.90927 -0.00869 0.00000 -0.00927 -0.01069 1.89857 A2 1.89327 -0.00798 0.00000 -0.01800 -0.01669 1.87658 A3 1.94790 0.03994 0.00000 0.12514 0.12442 2.07232 A4 1.88854 0.00221 0.00000 -0.02570 -0.02718 1.86137 A5 1.91361 -0.01055 0.00000 -0.01953 -0.02213 1.89148 A6 1.91020 -0.01592 0.00000 -0.05700 -0.05743 1.85277 A7 1.90927 -0.00997 0.00000 -0.02799 -0.02655 1.88272 A8 1.90922 -0.00883 0.00000 -0.00951 -0.01107 1.89815 A9 1.94788 0.04084 0.00000 0.12658 0.12606 2.07394 A10 1.86847 0.00363 0.00000 -0.01706 -0.01853 1.84994 A11 1.91365 -0.01626 0.00000 -0.05817 -0.05800 1.85564 A12 1.91363 -0.01100 0.00000 -0.01995 -0.02254 1.89109 A13 2.14180 0.03069 0.00000 0.08888 0.08887 2.23066 A14 1.99956 -0.01015 0.00000 -0.02503 -0.02505 1.97451 A15 2.14183 -0.02054 0.00000 -0.06385 -0.06387 2.07796 A16 2.14180 -0.00527 0.00000 -0.01969 -0.01971 2.12209 A17 2.14183 0.00363 0.00000 0.01356 0.01354 2.15537 A18 1.99956 0.00164 0.00000 0.00613 0.00610 2.00566 A19 2.14180 0.03044 0.00000 0.08814 0.08813 2.22992 A20 1.99956 -0.00995 0.00000 -0.02437 -0.02439 1.97517 A21 2.14183 -0.02049 0.00000 -0.06378 -0.06379 2.07804 A22 2.14180 -0.00526 0.00000 -0.01965 -0.01967 2.12212 A23 2.14183 0.00363 0.00000 0.01357 0.01355 2.15538 A24 1.99956 0.00163 0.00000 0.00608 0.00605 2.00561 D1 1.30903 -0.00200 0.00000 -0.01233 -0.01273 1.29630 D2 -2.93263 -0.00842 0.00000 -0.05442 -0.05527 -2.98789 D3 -0.81182 -0.00151 0.00000 -0.00302 -0.00309 -0.81492 D4 -0.74748 0.00484 0.00000 0.03410 0.03438 -0.71310 D5 1.29404 -0.00158 0.00000 -0.00799 -0.00815 1.28589 D6 -2.86834 0.00532 0.00000 0.04341 0.04402 -2.82432 D7 -2.85333 0.00499 0.00000 0.03883 0.03907 -2.81427 D8 -0.81181 -0.00144 0.00000 -0.00327 -0.00347 -0.81528 D9 1.30900 0.00547 0.00000 0.04814 0.04870 1.35770 D10 0.00000 -0.00041 0.00000 -0.00352 -0.00426 -0.00426 D11 -3.14157 -0.00130 0.00000 -0.01480 -0.01567 3.12595 D12 2.11830 0.00777 0.00000 0.05401 0.05352 2.17182 D13 -1.02327 0.00688 0.00000 0.04273 0.04211 -0.98116 D14 -2.09593 -0.00535 0.00000 -0.02304 -0.02162 -2.11754 D15 1.04569 -0.00625 0.00000 -0.03432 -0.03303 1.01266 D16 0.00000 -0.00100 0.00000 -0.00727 -0.00795 -0.00795 D17 -3.14157 -0.00189 0.00000 -0.01845 -0.01926 3.12236 D18 -2.11832 -0.00427 0.00000 -0.01580 -0.01452 -2.13284 D19 1.02330 -0.00516 0.00000 -0.02698 -0.02583 0.99747 D20 2.11825 0.00729 0.00000 0.05062 0.05021 2.16846 D21 -1.02332 0.00640 0.00000 0.03944 0.03890 -0.98442 D22 -3.14157 -0.00083 0.00000 -0.00950 -0.00940 3.13221 D23 0.00003 -0.00217 0.00000 -0.02293 -0.02284 -0.02281 D24 0.00000 0.00014 0.00000 0.00269 0.00260 0.00260 D25 -3.14159 -0.00120 0.00000 -0.01074 -0.01083 3.13077 D26 -3.14157 -0.00080 0.00000 -0.00920 -0.00911 3.13251 D27 0.00003 -0.00216 0.00000 -0.02276 -0.02267 -0.02264 D28 0.00000 0.00016 0.00000 0.00288 0.00279 0.00279 D29 -3.14159 -0.00119 0.00000 -0.01068 -0.01077 3.13082 Item Value Threshold Converged? Maximum Force 0.040836 0.000450 NO RMS Force 0.013970 0.000300 NO Maximum Displacement 0.708939 0.001800 NO RMS Displacement 0.255070 0.001200 NO Predicted change in Energy=-2.478028D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.425999 1.248610 0.063746 2 6 0 2.101532 -0.125472 -0.098036 3 1 0 1.742638 1.895425 -0.758600 4 1 0 1.812471 1.699942 0.985054 5 1 0 3.156065 -0.016934 0.181421 6 1 0 1.667214 -0.818478 0.627948 7 6 0 -0.110278 1.311310 0.167230 8 6 0 -0.963094 0.309200 0.130681 9 1 0 -0.486625 2.316555 0.293700 10 1 0 -2.027588 0.468566 0.221581 11 1 0 -0.668466 -0.715621 -0.001534 12 6 0 2.087870 -0.801680 -1.482472 13 6 0 1.547358 -0.350523 -2.594750 14 1 0 2.602987 -1.751766 -1.496778 15 1 0 1.604566 -0.907865 -3.518261 16 1 0 1.011535 0.578642 -2.659277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539682 0.000000 3 H 1.093107 2.156194 0.000000 4 H 1.096299 2.142144 1.755967 0.000000 5 H 2.146760 1.096320 2.557055 2.323518 0.000000 6 H 2.156238 1.093591 3.048520 2.547757 1.748868 7 C 1.541035 2.650814 2.152127 2.125285 3.526107 8 C 2.568022 3.103736 3.260048 3.219919 4.132361 9 H 2.202616 3.579876 2.500860 2.478715 4.327467 10 H 3.544100 4.183858 4.148649 4.104294 5.206495 11 H 2.872150 2.833809 3.633749 3.600465 3.892130 12 C 2.651896 1.540813 2.813814 3.524577 2.127301 13 C 3.104763 2.567360 2.907552 4.133968 3.225888 14 H 3.580893 2.202900 3.819307 4.324199 2.476266 15 H 4.184859 3.543593 3.936143 5.208045 4.109569 16 H 2.834694 2.871206 2.425077 3.896147 3.608779 6 7 8 9 10 6 H 0.000000 7 C 2.812070 0.000000 8 C 2.904728 1.316380 0.000000 9 H 3.818269 1.080810 2.069559 0.000000 10 H 3.933596 2.095053 1.080189 2.407246 0.000000 11 H 2.421203 2.109148 1.074497 3.051937 1.816395 12 C 2.152000 3.466713 3.625561 4.416583 4.631880 13 C 3.258701 3.624635 3.763718 4.426459 4.624161 14 H 2.502231 4.417371 4.428672 5.413202 5.415243 15 H 4.147645 4.631228 4.624813 5.413041 5.391987 16 H 3.631487 3.128004 3.428647 3.739639 4.189001 11 12 13 14 15 11 H 0.000000 12 C 3.130170 0.000000 13 C 3.430443 1.316381 0.000000 14 H 3.743228 1.080839 2.069633 0.000000 15 H 4.191777 2.095064 1.080174 2.407364 0.000000 16 H 3.400163 2.109183 1.074530 3.052036 1.816382 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 0.579182 1.007446 0.508801 2 6 0 -0.578752 1.007548 -0.505993 3 1 0 0.163755 0.927876 1.516755 4 1 0 1.071243 1.985234 0.448168 5 1 0 -1.068470 1.987217 -0.457568 6 1 0 -0.162711 0.928161 -1.514234 7 6 0 1.695454 -0.044360 0.359041 8 6 0 1.798752 -0.987033 -0.553951 9 1 0 2.468655 0.047437 1.108631 10 1 0 2.635136 -1.670428 -0.569480 11 1 0 1.068045 -1.148296 -1.325057 12 6 0 -1.696247 -0.042915 -0.358214 13 6 0 -1.798787 -0.988286 0.552071 14 1 0 -2.470742 0.052039 -1.106114 15 1 0 -2.635720 -1.670997 0.567006 16 1 0 -1.066803 -1.152640 1.321359 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3708649 2.3618959 2.0095888 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 219.9451585193 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) = -231.685377037 A.U. after 12 cycles Convg = 0.4947D-08 -V/T = 2.0027 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 -0.006369321 0.007188893 -0.001892557 2 6 0.000709961 -0.010954876 -0.001816039 3 1 -0.001693154 -0.001170386 0.004526838 4 1 -0.001127812 -0.001770915 -0.006039743 5 1 -0.006124036 -0.000062167 -0.000977245 6 1 0.002681522 0.001938999 -0.003507498 7 6 0.010589180 -0.002140239 -0.003071263 8 6 -0.003370984 -0.002088597 -0.000284817 9 1 0.001118732 -0.002801826 -0.000302375 10 1 0.004831501 0.001114650 0.000193092 11 1 0.002448893 0.001864865 -0.000461119 12 6 -0.002500247 0.005430537 0.009580468 13 6 -0.001473008 0.000188530 -0.003732110 14 1 -0.001413892 0.002716686 0.000113777 15 1 0.001058304 0.001207830 0.004681796 16 1 0.000634361 -0.000661984 0.002988796 ------------------------------------------------------------------- Cartesian Forces: Max 0.010954876 RMS 0.003872318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.016114194 RMS 0.004537366 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= -1.30D-02 DEPred=-2.48D-02 R= 5.26D-01 SS= 1.41D+00 RLast= 3.37D-01 DXNew= 5.0454D-01 1.0100D+00 Trust test= 5.26D-01 RLast= 3.37D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00580 0.01439 0.01442 Eigenvalues --- 0.03069 0.03069 0.03069 0.03073 0.03477 Eigenvalues --- 0.03577 0.05326 0.05583 0.10243 0.10292 Eigenvalues --- 0.13430 0.13450 0.15895 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16089 0.21873 0.22000 Eigenvalues --- 0.22058 0.26333 0.28519 0.28632 0.30849 Eigenvalues --- 0.31339 0.31348 0.31349 0.33043 0.33789 Eigenvalues --- 0.33875 0.33875 0.33875 0.33875 0.45326 Eigenvalues --- 0.60245 0.60481 RFO step: Lambda=-3.86559196D-03 EMin= 2.36824095D-03 Quartic linear search produced a step of -0.16663. Iteration 1 RMS(Cart)= 0.12206819 RMS(Int)= 0.00176896 Iteration 2 RMS(Cart)= 0.00387227 RMS(Int)= 0.00011887 Iteration 3 RMS(Cart)= 0.00000533 RMS(Int)= 0.00011883 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011883 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90958 -0.00341 -0.00801 0.00617 -0.00184 2.90774 R2 2.06567 -0.00459 0.00914 -0.02948 -0.02034 2.04533 R3 2.07170 -0.00620 0.00814 -0.03181 -0.02367 2.04804 R4 2.91213 -0.01600 -0.00033 -0.04549 -0.04582 2.86632 R5 2.07175 -0.00615 0.00812 -0.03162 -0.02350 2.04824 R6 2.06659 -0.00462 0.00898 -0.02927 -0.02028 2.04630 R7 2.91172 -0.01611 -0.00026 -0.04596 -0.04621 2.86550 R8 2.48760 -0.00320 0.00300 -0.01037 -0.00737 2.48023 R9 2.04243 -0.00303 0.00550 -0.01793 -0.01243 2.03000 R10 2.04126 -0.00458 0.00569 -0.02207 -0.01638 2.02488 R11 2.03050 -0.00105 0.00748 -0.01693 -0.00945 2.02106 R12 2.48760 -0.00317 0.00300 -0.01033 -0.00733 2.48027 R13 2.04249 -0.00306 0.00549 -0.01799 -0.01250 2.02999 R14 2.04123 -0.00457 0.00570 -0.02206 -0.01636 2.02487 R15 2.03057 -0.00107 0.00747 -0.01695 -0.00948 2.02109 A1 1.89857 0.00562 0.00178 0.01310 0.01480 1.91337 A2 1.87658 0.00302 0.00278 0.00840 0.01109 1.88767 A3 2.07232 -0.01365 -0.02073 -0.01619 -0.03680 2.03552 A4 1.86137 -0.00253 0.00453 -0.00609 -0.00144 1.85993 A5 1.89148 0.00276 0.00369 -0.00947 -0.00541 1.88607 A6 1.85277 0.00549 0.00957 0.01086 0.02067 1.87344 A7 1.88272 0.00243 0.00442 0.00057 0.00481 1.88753 A8 1.89815 0.00548 0.00185 0.01336 0.01517 1.91332 A9 2.07394 -0.01331 -0.02101 -0.01577 -0.03674 2.03720 A10 1.84994 -0.00182 0.00309 0.00452 0.00775 1.85769 A11 1.85564 0.00549 0.00966 0.00859 0.01827 1.87391 A12 1.89109 0.00264 0.00376 -0.00925 -0.00511 1.88599 A13 2.23066 -0.00541 -0.01481 0.00697 -0.00784 2.22283 A14 1.97451 0.00263 0.00417 0.00177 0.00594 1.98045 A15 2.07796 0.00277 0.01064 -0.00872 0.00193 2.07989 A16 2.12209 -0.00057 0.00328 -0.00860 -0.00531 2.11677 A17 2.15537 -0.00265 -0.00226 -0.00958 -0.01183 2.14354 A18 2.00566 0.00322 -0.00102 0.01816 0.01714 2.02280 A19 2.22992 -0.00538 -0.01468 0.00685 -0.00783 2.22209 A20 1.97517 0.00260 0.00406 0.00182 0.00588 1.98105 A21 2.07804 0.00278 0.01063 -0.00864 0.00199 2.08003 A22 2.12212 -0.00056 0.00328 -0.00853 -0.00525 2.11687 A23 2.15538 -0.00267 -0.00226 -0.00966 -0.01192 2.14346 A24 2.00561 0.00323 -0.00101 0.01817 0.01717 2.02278 D1 1.29630 -0.00013 0.00212 -0.05693 -0.05468 1.24163 D2 -2.98789 0.00179 0.00921 -0.04452 -0.03503 -3.02292 D3 -0.81492 -0.00013 0.00052 -0.05779 -0.05724 -0.87216 D4 -0.71310 -0.00161 -0.00573 -0.06084 -0.06669 -0.77979 D5 1.28589 0.00031 0.00136 -0.04844 -0.04704 1.23885 D6 -2.82432 -0.00160 -0.00733 -0.06171 -0.06925 -2.89357 D7 -2.81427 -0.00202 -0.00651 -0.07106 -0.07765 -2.89192 D8 -0.81528 -0.00010 0.00058 -0.05866 -0.05800 -0.87327 D9 1.35770 -0.00201 -0.00812 -0.07193 -0.08022 1.27748 D10 -0.00426 -0.00040 0.00071 -0.04392 -0.04328 -0.04753 D11 3.12595 -0.00039 0.00261 -0.04130 -0.03873 3.08722 D12 2.17182 -0.00083 -0.00892 -0.04696 -0.05566 2.11615 D13 -0.98116 -0.00082 -0.00702 -0.04434 -0.05112 -1.03228 D14 -2.11754 0.00026 0.00360 -0.05304 -0.04963 -2.16717 D15 1.01266 0.00028 0.00550 -0.05042 -0.04508 0.96758 D16 -0.00795 -0.00061 0.00132 -0.04711 -0.04585 -0.05380 D17 3.12236 -0.00058 0.00321 -0.04375 -0.04059 3.08177 D18 -2.13284 0.00073 0.00242 -0.04418 -0.04192 -2.17475 D19 0.99747 0.00076 0.00430 -0.04082 -0.03665 0.96082 D20 2.16846 -0.00108 -0.00837 -0.04930 -0.05748 2.11098 D21 -0.98442 -0.00106 -0.00648 -0.04595 -0.05222 -1.03664 D22 3.13221 -0.00035 0.00157 -0.00729 -0.00574 3.12647 D23 -0.02281 -0.00040 0.00381 -0.00934 -0.00555 -0.02836 D24 0.00260 -0.00036 -0.00043 -0.01012 -0.01054 -0.00794 D25 3.13077 -0.00041 0.00180 -0.01217 -0.01034 3.12042 D26 3.13251 -0.00032 0.00152 -0.00642 -0.00492 3.12759 D27 -0.02264 -0.00037 0.00378 -0.00854 -0.00478 -0.02742 D28 0.00279 -0.00035 -0.00046 -0.01001 -0.01046 -0.00768 D29 3.13082 -0.00040 0.00180 -0.01213 -0.01032 3.12050 Item Value Threshold Converged? Maximum Force 0.016114 0.000450 NO RMS Force 0.004537 0.000300 NO Maximum Displacement 0.349043 0.001800 NO RMS Displacement 0.123487 0.001200 NO Predicted change in Energy=-2.286082D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.463447 1.263734 0.077449 2 6 0 2.122620 -0.119680 -0.061394 3 1 0 1.794462 1.906664 -0.727868 4 1 0 1.815769 1.714861 0.997732 5 1 0 3.173918 -0.018697 0.182283 6 1 0 1.702205 -0.797981 0.670549 7 6 0 -0.052676 1.294090 0.110615 8 6 0 -0.872555 0.276934 -0.015085 9 1 0 -0.457727 2.277474 0.261816 10 1 0 -1.934655 0.408609 0.037480 11 1 0 -0.533715 -0.722925 -0.186240 12 6 0 2.035081 -0.783241 -1.422042 13 6 0 1.410716 -0.336356 -2.486528 14 1 0 2.561142 -1.718203 -1.477396 15 1 0 1.422183 -0.882179 -3.408533 16 1 0 0.853969 0.576809 -2.491186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538708 0.000000 3 H 1.082343 2.158228 0.000000 4 H 1.083775 2.140432 1.736358 0.000000 5 H 2.140405 1.083884 2.537379 2.348351 0.000000 6 H 2.158575 1.082858 3.046176 2.536597 1.735404 7 C 1.516789 2.600047 2.119014 2.110714 3.484172 8 C 2.537566 3.021676 3.205785 3.212557 4.062056 9 H 2.180039 3.536807 2.487837 2.454973 4.297392 10 H 3.504274 4.092719 4.090995 4.085837 5.128458 11 H 2.829312 2.726832 3.553662 3.586735 3.791872 12 C 2.601029 1.516358 2.788435 3.484813 2.110767 13 C 3.022755 2.536736 2.875984 4.063450 3.214396 14 H 3.537574 2.180055 3.780113 4.297414 2.453233 15 H 4.093741 3.503621 3.886155 5.129786 4.087559 16 H 2.727860 2.828156 2.400486 3.793781 3.589461 6 7 8 9 10 6 H 0.000000 7 C 2.787453 0.000000 8 C 2.873139 1.312481 0.000000 9 H 3.780317 1.074231 2.061775 0.000000 10 H 3.883734 2.081170 1.071521 2.392551 0.000000 11 H 2.395634 2.094724 1.069498 3.034621 1.814677 12 C 2.118952 3.320101 3.399684 4.291556 4.394260 13 C 3.203934 3.397797 3.420158 4.228071 4.256419 14 H 2.489628 4.292753 4.231926 5.301308 5.199074 15 H 4.089549 4.392694 4.257330 5.195087 4.980914 16 H 3.550510 2.847080 3.033461 3.491680 3.768138 11 12 13 14 15 11 H 0.000000 12 C 2.851239 0.000000 13 C 3.036705 1.312504 0.000000 14 H 3.497971 1.074223 2.061874 0.000000 15 H 3.772807 2.081245 1.071517 2.392792 0.000000 16 H 2.987935 2.094715 1.069514 3.034681 1.814673 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 0.590543 1.045453 0.493321 2 6 0 -0.590440 1.044259 -0.493036 3 1 0 0.217256 0.985839 1.507505 4 1 0 1.101267 1.997483 0.407487 5 1 0 -1.099881 1.997422 -0.410865 6 1 0 -0.216896 0.982930 -1.507573 7 6 0 1.630362 -0.043518 0.310101 8 6 0 1.614288 -1.020783 -0.565857 9 1 0 2.457826 0.036170 0.990487 10 1 0 2.412530 -1.733634 -0.618872 11 1 0 0.811412 -1.166254 -1.257271 12 6 0 -1.631523 -0.042750 -0.308918 13 6 0 -1.613532 -1.021906 0.564922 14 1 0 -2.461063 0.039310 -0.986476 15 1 0 -2.412123 -1.734283 0.618961 16 1 0 -0.808520 -1.169516 1.253419 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2252124 2.6718923 2.1726992 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 224.2791164371 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) = -231.687377697 A.U. after 12 cycles Convg = 0.2267D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004220178 -0.002869101 -0.001419829 2 6 -0.002483621 -0.000243661 -0.003648074 3 1 0.002818363 0.001602968 -0.001931384 4 1 0.001253514 0.001194806 0.001772174 5 1 0.002208642 0.000235940 0.000949119 6 1 -0.000809524 -0.000599897 0.003340528 7 6 0.004321443 0.001218993 0.000465789 8 6 -0.002496753 -0.002389630 0.000936763 9 1 -0.001547145 0.001724649 0.000566430 10 1 -0.001696488 0.000714442 0.000090951 11 1 0.001259520 -0.001458392 -0.000243546 12 6 0.001147843 0.001173561 0.004005202 13 6 -0.000401546 0.001218739 -0.003383157 14 1 0.001105236 -0.001881335 -0.000881356 15 1 0.000265418 -0.001284286 -0.001307498 16 1 -0.000724724 0.001642204 0.000687890 ------------------------------------------------------------------- Cartesian Forces: Max 0.004321443 RMS 0.001917756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004192715 RMS 0.001338938 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -2.00D-03 DEPred=-2.29D-03 R= 8.75D-01 SS= 1.41D+00 RLast= 2.73D-01 DXNew= 8.4853D-01 8.1828D-01 Trust test= 8.75D-01 RLast= 2.73D-01 DXMaxT set to 8.18D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00257 0.00675 0.01437 0.01445 Eigenvalues --- 0.03069 0.03069 0.03069 0.03092 0.03680 Eigenvalues --- 0.03813 0.05348 0.05592 0.09935 0.10065 Eigenvalues --- 0.13226 0.13518 0.15447 0.16000 0.16000 Eigenvalues --- 0.16000 0.16022 0.16089 0.21842 0.22001 Eigenvalues --- 0.22027 0.26894 0.28519 0.29835 0.31315 Eigenvalues --- 0.31348 0.31349 0.32467 0.33310 0.33842 Eigenvalues --- 0.33875 0.33875 0.33875 0.34849 0.40547 Eigenvalues --- 0.60481 0.62801 RFO step: Lambda=-5.44925107D-04 EMin= 2.36819693D-03 Quartic linear search produced a step of -0.15848. Iteration 1 RMS(Cart)= 0.07273455 RMS(Int)= 0.00121667 Iteration 2 RMS(Cart)= 0.00214906 RMS(Int)= 0.00004395 Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.00004394 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90774 -0.00008 0.00029 -0.00135 -0.00106 2.90668 R2 2.04533 0.00325 0.00322 0.00254 0.00576 2.05109 R3 2.04804 0.00241 0.00375 -0.00074 0.00302 2.05105 R4 2.86632 0.00020 0.00726 -0.01398 -0.00672 2.85960 R5 2.04824 0.00238 0.00372 -0.00077 0.00296 2.05120 R6 2.04630 0.00295 0.00321 0.00177 0.00498 2.05129 R7 2.86550 0.00033 0.00732 -0.01373 -0.00641 2.85910 R8 2.48023 0.00419 0.00117 0.00359 0.00476 2.48499 R9 2.03000 0.00224 0.00197 0.00181 0.00378 2.03378 R10 2.02488 0.00177 0.00260 -0.00053 0.00207 2.02695 R11 2.02106 0.00180 0.00150 0.00186 0.00336 2.02442 R12 2.48027 0.00419 0.00116 0.00361 0.00477 2.48505 R13 2.02999 0.00222 0.00198 0.00175 0.00373 2.03372 R14 2.02487 0.00178 0.00259 -0.00050 0.00209 2.02697 R15 2.02109 0.00178 0.00150 0.00179 0.00329 2.02438 A1 1.91337 -0.00134 -0.00234 0.00233 -0.00001 1.91336 A2 1.88767 0.00021 -0.00176 -0.00176 -0.00358 1.88409 A3 2.03552 -0.00006 0.00583 -0.01060 -0.00481 2.03071 A4 1.85993 -0.00032 0.00023 -0.00890 -0.00864 1.85129 A5 1.88607 0.00213 0.00086 0.01994 0.02080 1.90688 A6 1.87344 -0.00065 -0.00328 -0.00144 -0.00477 1.86867 A7 1.88753 0.00030 -0.00076 -0.00390 -0.00474 1.88279 A8 1.91332 -0.00130 -0.00240 0.00258 0.00019 1.91351 A9 2.03720 -0.00037 0.00582 -0.01227 -0.00649 2.03070 A10 1.85769 -0.00027 -0.00123 -0.00386 -0.00505 1.85264 A11 1.87391 -0.00060 -0.00290 -0.00273 -0.00569 1.86822 A12 1.88599 0.00224 0.00081 0.02041 0.02124 1.90723 A13 2.22283 -0.00010 0.00124 -0.00346 -0.00234 2.22049 A14 1.98045 0.00083 -0.00094 0.00622 0.00516 1.98562 A15 2.07989 -0.00073 -0.00031 -0.00292 -0.00334 2.07655 A16 2.11677 -0.00018 0.00084 -0.00266 -0.00182 2.11496 A17 2.14354 -0.00064 0.00187 -0.00705 -0.00518 2.13836 A18 2.02280 0.00082 -0.00272 0.00969 0.00697 2.02977 A19 2.22209 0.00005 0.00124 -0.00289 -0.00177 2.22032 A20 1.98105 0.00071 -0.00093 0.00572 0.00467 1.98571 A21 2.08003 -0.00076 -0.00032 -0.00297 -0.00340 2.07663 A22 2.11687 -0.00018 0.00083 -0.00265 -0.00182 2.11506 A23 2.14346 -0.00065 0.00189 -0.00712 -0.00523 2.13823 A24 2.02278 0.00083 -0.00272 0.00975 0.00702 2.02980 D1 1.24163 -0.00032 0.00867 0.01679 0.02546 1.26709 D2 -3.02292 -0.00116 0.00555 0.01142 0.01696 -3.00595 D3 -0.87216 0.00049 0.00907 0.03187 0.04093 -0.83123 D4 -0.77979 0.00066 0.01057 0.02711 0.03770 -0.74209 D5 1.23885 -0.00018 0.00745 0.02174 0.02920 1.26806 D6 -2.89357 0.00147 0.01098 0.04219 0.05317 -2.84040 D7 -2.89192 0.00140 0.01231 0.03763 0.04994 -2.84198 D8 -0.87327 0.00055 0.00919 0.03226 0.04144 -0.83183 D9 1.27748 0.00221 0.01271 0.05271 0.06541 1.34289 D10 -0.04753 0.00049 0.00686 0.03102 0.03792 -0.00961 D11 3.08722 -0.00002 0.00614 0.00284 0.00897 3.09619 D12 2.11615 0.00042 0.00882 0.04281 0.05166 2.16781 D13 -1.03228 -0.00010 0.00810 0.01463 0.02271 -1.00957 D14 -2.16717 0.00077 0.00786 0.04157 0.04943 -2.11774 D15 0.96758 0.00025 0.00714 0.01338 0.02048 0.98806 D16 -0.05380 0.00053 0.00727 0.03642 0.04374 -0.01006 D17 3.08177 0.00000 0.00643 0.00796 0.01440 3.09617 D18 -2.17475 0.00085 0.00664 0.05195 0.05859 -2.11617 D19 0.96082 0.00033 0.00581 0.02350 0.02925 0.99006 D20 2.11098 0.00037 0.00911 0.04776 0.05689 2.16787 D21 -1.03664 -0.00016 0.00827 0.01930 0.02755 -1.00908 D22 3.12647 -0.00020 0.00091 -0.01683 -0.01589 3.11058 D23 -0.02836 -0.00024 0.00088 -0.01912 -0.01820 -0.04656 D24 -0.00794 0.00033 0.00167 0.01274 0.01437 0.00643 D25 3.12042 0.00029 0.00164 0.01046 0.01206 3.13248 D26 3.12759 -0.00023 0.00078 -0.01729 -0.01647 3.11112 D27 -0.02742 -0.00025 0.00076 -0.01908 -0.01829 -0.04571 D28 -0.00768 0.00032 0.00166 0.01257 0.01420 0.00652 D29 3.12050 0.00030 0.00164 0.01078 0.01238 3.13288 Item Value Threshold Converged? Maximum Force 0.004193 0.000450 NO RMS Force 0.001339 0.000300 NO Maximum Displacement 0.245207 0.001800 NO RMS Displacement 0.072543 0.001200 NO Predicted change in Energy=-4.594615D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.441917 1.256180 0.041625 2 6 0 2.086090 -0.135868 -0.073028 3 1 0 1.778487 1.882329 -0.778578 4 1 0 1.813577 1.723111 0.948197 5 1 0 3.134234 -0.040870 0.192620 6 1 0 1.647386 -0.802544 0.662758 7 6 0 -0.069299 1.293379 0.110299 8 6 0 -0.892779 0.268832 0.072804 9 1 0 -0.473632 2.283034 0.234289 10 1 0 -1.953291 0.405406 0.157473 11 1 0 -0.552843 -0.738817 -0.056481 12 6 0 2.031666 -0.790849 -1.435787 13 6 0 1.485776 -0.306559 -2.529757 14 1 0 2.532479 -1.742384 -1.480101 15 1 0 1.527250 -0.845082 -3.456469 16 1 0 0.967166 0.630614 -2.548210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538149 0.000000 3 H 1.085392 2.159987 0.000000 4 H 1.085370 2.138450 1.734455 0.000000 5 H 2.137539 1.085449 2.545579 2.329520 0.000000 6 H 2.160178 1.085495 3.050112 2.547161 1.735481 7 C 1.513233 2.592693 2.133372 2.105223 3.471256 8 C 2.535081 3.009769 3.234793 3.194621 4.040681 9 H 2.181944 3.535210 2.501700 2.460590 4.291732 10 H 3.502096 4.081998 4.121123 4.068278 5.107182 11 H 2.822890 2.706989 3.581470 3.559552 3.760813 12 C 2.592465 1.512968 2.764400 3.471446 2.104717 13 C 3.009332 2.534764 2.818428 4.040195 3.193640 14 H 3.535019 2.181745 3.768181 4.292215 2.460743 15 H 4.081574 3.501851 3.830534 5.106729 4.067555 16 H 2.706283 2.822412 2.314440 3.759631 3.557980 6 7 8 9 10 6 H 0.000000 7 C 2.764980 0.000000 8 C 2.819279 1.314999 0.000000 9 H 3.768700 1.076232 2.063679 0.000000 10 H 3.831362 2.083302 1.072617 2.391815 0.000000 11 H 2.315680 2.095579 1.071275 3.036841 1.821065 12 C 2.133471 3.338928 3.457044 4.302839 4.455265 13 C 3.234853 3.456580 3.572383 4.264413 4.422135 14 H 2.501707 4.302845 4.264845 5.308468 5.236104 15 H 4.121199 4.454639 4.421891 5.235487 5.170925 16 H 3.581475 2.929366 3.234192 3.542413 3.987544 11 12 13 14 15 11 H 0.000000 12 C 2.929996 0.000000 13 C 3.234177 1.315030 0.000000 14 H 3.543028 1.076196 2.063725 0.000000 15 H 3.987229 2.083395 1.072625 2.392001 0.000000 16 H 3.224047 2.095520 1.071256 3.036805 1.821073 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 0.565292 1.009018 0.520955 2 6 0 -0.565822 1.008661 -0.521390 3 1 0 0.142220 0.939581 1.518083 4 1 0 1.064352 1.971639 0.472681 5 1 0 -1.065305 1.971061 -0.471366 6 1 0 -0.142820 0.939535 -1.518681 7 6 0 1.631028 -0.052522 0.355992 8 6 0 1.691953 -0.980929 -0.573293 9 1 0 2.424436 0.013168 1.080191 10 1 0 2.511639 -1.671468 -0.615442 11 1 0 0.930198 -1.102568 -1.316639 12 6 0 -1.631101 -0.052895 -0.356011 13 6 0 -1.691359 -0.981169 0.573494 14 1 0 -2.424556 0.012218 -1.080157 15 1 0 -2.510535 -1.672309 0.615910 16 1 0 -0.929574 -1.101847 1.316938 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3515591 2.5525217 2.1585456 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 223.6675463048 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) = -231.687632723 A.U. after 12 cycles Convg = 0.1939D-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 -0.000773423 -0.001070092 0.000126632 2 6 -0.000251124 0.000853015 -0.000938693 3 1 0.000377013 0.000154427 -0.000485576 4 1 0.000864986 0.000878665 0.001259075 5 1 0.001528022 -0.000084568 0.000881671 6 1 -0.000212654 -0.000088059 0.000476636 7 6 0.000227033 0.000605884 0.000779056 8 6 0.000084593 -0.000261850 -0.000432080 9 1 -0.000745219 0.000572013 -0.000477102 10 1 -0.000674649 -0.000004824 0.000019347 11 1 0.000047998 -0.000617080 -0.000331333 12 6 0.000827301 -0.000164636 0.000071307 13 6 -0.000438954 0.000078408 0.000101567 14 1 -0.000243009 -0.000986899 -0.000346116 15 1 -0.000025193 -0.000270752 -0.000607620 16 1 -0.000592721 0.000406349 -0.000096772 ------------------------------------------------------------------- Cartesian Forces: Max 0.001528022 RMS 0.000590411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001725862 RMS 0.000554488 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 Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.55D-04 DEPred=-4.59D-04 R= 5.55D-01 SS= 1.41D+00 RLast= 1.94D-01 DXNew= 1.3762D+00 5.8260D-01 Trust test= 5.55D-01 RLast= 1.94D-01 DXMaxT set to 8.18D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00285 0.00856 0.01433 0.01789 Eigenvalues --- 0.03013 0.03069 0.03069 0.03073 0.03685 Eigenvalues --- 0.04605 0.05302 0.05407 0.09633 0.09894 Eigenvalues --- 0.12977 0.13213 0.14878 0.15994 0.16000 Eigenvalues --- 0.16000 0.16028 0.16207 0.21852 0.22002 Eigenvalues --- 0.22011 0.27262 0.28518 0.29603 0.31346 Eigenvalues --- 0.31349 0.31652 0.32535 0.33513 0.33822 Eigenvalues --- 0.33875 0.33875 0.33875 0.36299 0.37030 Eigenvalues --- 0.60481 0.60928 RFO step: Lambda=-1.17716442D-04 EMin= 2.36657932D-03 Quartic linear search produced a step of -0.25759. Iteration 1 RMS(Cart)= 0.03261366 RMS(Int)= 0.00027037 Iteration 2 RMS(Cart)= 0.00044587 RMS(Int)= 0.00001112 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00001112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90668 0.00051 0.00027 0.00108 0.00136 2.90804 R2 2.05109 0.00057 -0.00148 0.00409 0.00261 2.05370 R3 2.05105 0.00173 -0.00078 0.00543 0.00466 2.05571 R4 2.85960 0.00105 0.00173 0.00084 0.00257 2.86217 R5 2.05120 0.00168 -0.00076 0.00531 0.00455 2.05575 R6 2.05129 0.00046 -0.00128 0.00350 0.00222 2.05351 R7 2.85910 0.00121 0.00165 0.00139 0.00304 2.86213 R8 2.48499 0.00105 -0.00123 0.00348 0.00225 2.48724 R9 2.03378 0.00075 -0.00097 0.00337 0.00239 2.03618 R10 2.02695 0.00067 -0.00053 0.00253 0.00199 2.02895 R11 2.02442 0.00064 -0.00086 0.00275 0.00189 2.02630 R12 2.48505 0.00102 -0.00123 0.00345 0.00222 2.48727 R13 2.03372 0.00077 -0.00096 0.00339 0.00243 2.03615 R14 2.02697 0.00066 -0.00054 0.00252 0.00198 2.02895 R15 2.02438 0.00064 -0.00085 0.00274 0.00189 2.02627 A1 1.91336 -0.00010 0.00000 -0.00358 -0.00357 1.90979 A2 1.88409 0.00000 0.00092 -0.00021 0.00072 1.88481 A3 2.03071 -0.00027 0.00124 -0.00032 0.00092 2.03163 A4 1.85129 -0.00009 0.00223 -0.00566 -0.00344 1.84784 A5 1.90688 -0.00010 -0.00536 0.00697 0.00162 1.90849 A6 1.86867 0.00059 0.00123 0.00222 0.00345 1.87212 A7 1.88279 0.00012 0.00122 0.00039 0.00162 1.88441 A8 1.91351 -0.00008 -0.00005 -0.00373 -0.00377 1.90974 A9 2.03070 -0.00033 0.00167 -0.00110 0.00058 2.03129 A10 1.85264 -0.00019 0.00130 -0.00520 -0.00390 1.84873 A11 1.86822 0.00060 0.00147 0.00235 0.00383 1.87205 A12 1.90723 -0.00009 -0.00547 0.00684 0.00136 1.90859 A13 2.22049 -0.00055 0.00060 -0.00153 -0.00093 2.21956 A14 1.98562 0.00075 -0.00133 0.00494 0.00360 1.98922 A15 2.07655 -0.00018 0.00086 -0.00316 -0.00230 2.07424 A16 2.11496 0.00003 0.00047 -0.00078 -0.00031 2.11464 A17 2.13836 0.00013 0.00133 -0.00133 0.00000 2.13836 A18 2.02977 -0.00016 -0.00180 0.00202 0.00022 2.02999 A19 2.22032 -0.00049 0.00046 -0.00107 -0.00061 2.21971 A20 1.98571 0.00072 -0.00120 0.00461 0.00341 1.98912 A21 2.07663 -0.00022 0.00088 -0.00331 -0.00244 2.07419 A22 2.11506 0.00001 0.00047 -0.00085 -0.00039 2.11467 A23 2.13823 0.00015 0.00135 -0.00126 0.00009 2.13832 A24 2.02980 -0.00016 -0.00181 0.00202 0.00021 2.03001 D1 1.26709 0.00011 -0.00656 -0.00539 -0.01195 1.25513 D2 -3.00595 -0.00010 -0.00437 -0.01329 -0.01766 -3.02361 D3 -0.83123 -0.00055 -0.01054 -0.00801 -0.01855 -0.84978 D4 -0.74209 0.00027 -0.00971 0.00330 -0.00641 -0.74850 D5 1.26806 0.00007 -0.00752 -0.00459 -0.01212 1.25594 D6 -2.84040 -0.00038 -0.01370 0.00069 -0.01301 -2.85341 D7 -2.84198 -0.00031 -0.01286 0.00079 -0.01207 -2.85405 D8 -0.83183 -0.00052 -0.01067 -0.00710 -0.01778 -0.84961 D9 1.34289 -0.00097 -0.01685 -0.00182 -0.01867 1.32422 D10 -0.00961 -0.00015 -0.00977 -0.01602 -0.02580 -0.03542 D11 3.09619 0.00033 -0.00231 -0.00752 -0.00981 3.08638 D12 2.16781 -0.00057 -0.01331 -0.01523 -0.02857 2.13925 D13 -1.00957 -0.00009 -0.00585 -0.00673 -0.01257 -1.02214 D14 -2.11774 -0.00042 -0.01273 -0.01723 -0.02998 -2.14772 D15 0.98806 0.00006 -0.00527 -0.00873 -0.01398 0.97407 D16 -0.01006 -0.00009 -0.01127 -0.01424 -0.02552 -0.03558 D17 3.09617 0.00038 -0.00371 -0.00649 -0.01018 3.08599 D18 -2.11617 -0.00049 -0.01509 -0.01581 -0.03091 -2.14708 D19 0.99006 -0.00002 -0.00753 -0.00805 -0.01557 0.97450 D20 2.16787 -0.00053 -0.01466 -0.01435 -0.02903 2.13884 D21 -1.00908 -0.00007 -0.00710 -0.00660 -0.01369 -1.02277 D22 3.11058 0.00028 0.00409 0.00494 0.00901 3.11959 D23 -0.04656 0.00004 0.00469 -0.00194 0.00273 -0.04383 D24 0.00643 -0.00024 -0.00370 -0.00410 -0.00778 -0.00135 D25 3.13248 -0.00048 -0.00311 -0.01098 -0.01406 3.11842 D26 3.11112 0.00026 0.00424 0.00401 0.00823 3.11935 D27 -0.04571 0.00000 0.00471 -0.00289 0.00180 -0.04391 D28 0.00652 -0.00025 -0.00366 -0.00424 -0.00788 -0.00136 D29 3.13288 -0.00050 -0.00319 -0.01115 -0.01432 3.11856 Item Value Threshold Converged? Maximum Force 0.001726 0.000450 NO RMS Force 0.000554 0.000300 NO Maximum Displacement 0.125368 0.001800 NO RMS Displacement 0.032687 0.001200 NO Predicted change in Energy=-8.462844D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.451303 1.259956 0.053911 2 6 0 2.099690 -0.130458 -0.066318 3 1 0 1.794714 1.890610 -0.761821 4 1 0 1.820411 1.725155 0.965356 5 1 0 3.151116 -0.034239 0.195747 6 1 0 1.667186 -0.796197 0.675695 7 6 0 -0.061762 1.294765 0.112386 8 6 0 -0.884379 0.270251 0.034732 9 1 0 -0.471982 2.281520 0.250359 10 1 0 -1.947146 0.404342 0.107643 11 1 0 -0.541695 -0.733498 -0.122823 12 6 0 2.034580 -0.787893 -1.429212 13 6 0 1.452678 -0.317737 -2.512142 14 1 0 2.546674 -1.734347 -1.483543 15 1 0 1.482912 -0.859274 -3.438748 16 1 0 0.909884 0.606954 -2.519567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538867 0.000000 3 H 1.086772 2.159040 0.000000 4 H 1.087834 2.141413 1.735275 0.000000 5 H 2.141126 1.087856 2.542009 2.336353 0.000000 6 H 2.158932 1.086670 3.049860 2.542558 1.735793 7 C 1.514595 2.595201 2.136766 2.110774 3.477899 8 C 2.536788 3.012548 3.230727 3.209158 4.050167 9 H 2.186598 3.539975 2.513012 2.464919 4.300298 10 H 3.504914 4.085726 4.119038 4.083467 5.117850 11 H 2.824383 2.709938 3.571144 3.578918 3.771909 12 C 2.594908 1.514576 2.770798 3.477821 2.110720 13 C 3.012266 2.536880 2.838558 4.049893 3.209007 14 H 3.539696 2.186500 3.771822 4.300316 2.464900 15 H 4.085438 3.504979 3.850327 5.117550 4.083276 16 H 2.709674 2.824508 2.349546 3.771488 3.578712 6 7 8 9 10 6 H 0.000000 7 C 2.771046 0.000000 8 C 2.838772 1.316190 0.000000 9 H 3.772173 1.077499 2.064406 0.000000 10 H 3.850632 2.085078 1.073672 2.391710 0.000000 11 H 2.349620 2.097501 1.072272 3.038826 1.822934 12 C 2.136745 3.332962 3.432655 4.304080 4.431420 13 C 3.230673 3.432468 3.506299 4.253453 4.352410 14 H 2.513152 4.304235 4.253903 5.314686 5.224967 15 H 4.119051 4.431303 4.352581 5.224530 5.093026 16 H 3.570999 2.888659 3.139616 3.519405 3.886631 11 12 13 14 15 11 H 0.000000 12 C 2.889083 0.000000 13 C 3.139940 1.316205 0.000000 14 H 3.520124 1.077482 2.064371 0.000000 15 H 3.887185 2.085106 1.073673 2.391687 0.000000 16 H 3.106167 2.097478 1.072256 3.038769 1.822932 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 0.574514 1.023098 0.511599 2 6 0 -0.574821 1.023191 -0.511701 3 1 0 0.164066 0.962640 1.516064 4 1 0 1.076765 1.986259 0.452879 5 1 0 -1.077246 1.986225 -0.451988 6 1 0 -0.164372 0.962804 -1.516060 7 6 0 1.632170 -0.046803 0.336460 8 6 0 1.657421 -0.998915 -0.571946 9 1 0 2.445285 0.022041 1.040099 10 1 0 2.469937 -1.699085 -0.620440 11 1 0 0.869940 -1.134441 -1.286980 12 6 0 -1.632170 -0.046958 -0.336386 13 6 0 -1.657085 -0.999298 0.571812 14 1 0 -2.445580 0.022032 -1.039643 15 1 0 -2.469598 -1.699461 0.620492 16 1 0 -0.869372 -1.134905 1.286551 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2894439 2.6019698 2.1650756 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 223.7760933718 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) = -231.687708869 A.U. after 11 cycles Convg = 0.1319D-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 0.000192393 0.000309575 0.000429603 2 6 0.000502972 0.000149422 0.000070666 3 1 -0.000399517 -0.000224708 -0.000129677 4 1 -0.000032999 -0.000171701 0.000048266 5 1 -0.000067879 0.000068894 -0.000053884 6 1 -0.000203377 -0.000076733 -0.000345916 7 6 -0.000507551 0.000225808 -0.000205234 8 6 0.000469390 0.000145042 -0.000292078 9 1 0.000086280 -0.000222626 0.000046086 10 1 0.000105821 -0.000064878 0.000068587 11 1 -0.000141769 0.000174807 0.000231515 12 6 -0.000114978 -0.000513528 -0.000357406 13 6 -0.000142627 -0.000019596 0.000575629 14 1 -0.000046896 0.000218540 -0.000018210 15 1 0.000039747 0.000118616 0.000060767 16 1 0.000260990 -0.000116933 -0.000128714 ------------------------------------------------------------------- Cartesian Forces: Max 0.000575629 RMS 0.000242484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000494005 RMS 0.000157898 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 1 2 3 4 5 DE= -7.61D-05 DEPred=-8.46D-05 R= 9.00D-01 SS= 1.41D+00 RLast= 9.33D-02 DXNew= 1.3762D+00 2.7981D-01 Trust test= 9.00D-01 RLast= 9.33D-02 DXMaxT set to 8.18D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.00292 0.00873 0.01428 0.01859 Eigenvalues --- 0.03055 0.03069 0.03070 0.03329 0.03676 Eigenvalues --- 0.04330 0.05362 0.05729 0.09660 0.09897 Eigenvalues --- 0.13059 0.13220 0.14768 0.15998 0.16000 Eigenvalues --- 0.16000 0.16025 0.16076 0.21874 0.21997 Eigenvalues --- 0.21999 0.26919 0.28503 0.29205 0.31344 Eigenvalues --- 0.31348 0.31525 0.32263 0.33504 0.33834 Eigenvalues --- 0.33875 0.33875 0.33875 0.36004 0.37317 Eigenvalues --- 0.60480 0.62800 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-4.31084150D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.85935 0.14065 Iteration 1 RMS(Cart)= 0.00887528 RMS(Int)= 0.00003773 Iteration 2 RMS(Cart)= 0.00005068 RMS(Int)= 0.00000224 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000224 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90804 0.00027 -0.00019 0.00095 0.00076 2.90880 R2 2.05370 -0.00016 -0.00037 -0.00025 -0.00062 2.05308 R3 2.05571 -0.00004 -0.00065 0.00065 -0.00001 2.05570 R4 2.86217 -0.00001 -0.00036 0.00078 0.00042 2.86259 R5 2.05575 -0.00007 -0.00064 0.00056 -0.00008 2.05567 R6 2.05351 -0.00011 -0.00031 -0.00016 -0.00047 2.05304 R7 2.86213 0.00002 -0.00043 0.00094 0.00051 2.86264 R8 2.48724 -0.00047 -0.00032 -0.00047 -0.00079 2.48645 R9 2.03618 -0.00023 -0.00034 -0.00029 -0.00063 2.03555 R10 2.02895 -0.00011 -0.00028 0.00001 -0.00027 2.02868 R11 2.02630 -0.00024 -0.00027 -0.00036 -0.00063 2.02567 R12 2.48727 -0.00049 -0.00031 -0.00051 -0.00082 2.48645 R13 2.03615 -0.00021 -0.00034 -0.00024 -0.00058 2.03556 R14 2.02895 -0.00011 -0.00028 0.00000 -0.00028 2.02867 R15 2.02627 -0.00023 -0.00027 -0.00033 -0.00060 2.02567 A1 1.90979 -0.00002 0.00050 -0.00133 -0.00083 1.90896 A2 1.88481 -0.00009 -0.00010 0.00079 0.00069 1.88551 A3 2.03163 0.00021 -0.00013 0.00047 0.00033 2.03197 A4 1.84784 0.00019 0.00048 0.00211 0.00260 1.85044 A5 1.90849 -0.00026 -0.00023 -0.00349 -0.00371 1.90478 A6 1.87212 -0.00002 -0.00049 0.00179 0.00131 1.87343 A7 1.88441 -0.00006 -0.00023 0.00139 0.00116 1.88557 A8 1.90974 -0.00002 0.00053 -0.00135 -0.00082 1.90892 A9 2.03129 0.00025 -0.00008 0.00078 0.00070 2.03199 A10 1.84873 0.00014 0.00055 0.00110 0.00165 1.85039 A11 1.87205 -0.00003 -0.00054 0.00197 0.00143 1.87348 A12 1.90859 -0.00027 -0.00019 -0.00366 -0.00385 1.90474 A13 2.21956 -0.00025 0.00013 -0.00115 -0.00101 2.21854 A14 1.98922 0.00013 -0.00051 0.00094 0.00044 1.98966 A15 2.07424 0.00012 0.00032 0.00024 0.00057 2.07482 A16 2.11464 0.00000 0.00004 0.00011 0.00015 2.11479 A17 2.13836 0.00008 0.00000 0.00073 0.00073 2.13909 A18 2.02999 -0.00008 -0.00003 -0.00076 -0.00079 2.02920 A19 2.21971 -0.00028 0.00009 -0.00119 -0.00110 2.21861 A20 1.98912 0.00015 -0.00048 0.00101 0.00053 1.98965 A21 2.07419 0.00012 0.00034 0.00023 0.00058 2.07476 A22 2.11467 -0.00001 0.00005 0.00005 0.00010 2.11477 A23 2.13832 0.00009 -0.00001 0.00080 0.00078 2.13910 A24 2.03001 -0.00008 -0.00003 -0.00076 -0.00080 2.02921 D1 1.25513 0.00015 0.00168 0.00358 0.00526 1.26039 D2 -3.02361 0.00027 0.00248 0.00493 0.00741 -3.01620 D3 -0.84978 0.00007 0.00261 -0.00058 0.00203 -0.84775 D4 -0.74850 -0.00001 0.00090 0.00135 0.00225 -0.74625 D5 1.25594 0.00011 0.00170 0.00270 0.00440 1.26034 D6 -2.85341 -0.00009 0.00183 -0.00281 -0.00098 -2.85439 D7 -2.85405 -0.00006 0.00170 -0.00191 -0.00021 -2.85426 D8 -0.84961 0.00006 0.00250 -0.00056 0.00194 -0.84767 D9 1.32422 -0.00014 0.00263 -0.00607 -0.00344 1.32078 D10 -0.03542 0.00010 0.00363 0.00749 0.01112 -0.02430 D11 3.08638 0.00004 0.00138 0.00975 0.01113 3.09751 D12 2.13925 0.00001 0.00402 0.00310 0.00712 2.14637 D13 -1.02214 -0.00005 0.00177 0.00536 0.00713 -1.01501 D14 -2.14772 0.00009 0.00422 0.00478 0.00899 -2.13873 D15 0.97407 0.00003 0.00197 0.00704 0.00900 0.98307 D16 -0.03558 0.00010 0.00359 0.00770 0.01129 -0.02429 D17 3.08599 0.00005 0.00143 0.01017 0.01160 3.09759 D18 -2.14708 0.00005 0.00435 0.00387 0.00822 -2.13886 D19 0.97450 -0.00001 0.00219 0.00634 0.00853 0.98303 D20 2.13884 0.00003 0.00408 0.00338 0.00746 2.14631 D21 -1.02277 -0.00002 0.00193 0.00585 0.00778 -1.01499 D22 3.11959 -0.00010 -0.00127 -0.00049 -0.00175 3.11784 D23 -0.04383 0.00014 -0.00038 0.00444 0.00406 -0.03977 D24 -0.00135 -0.00004 0.00109 -0.00285 -0.00176 -0.00311 D25 3.11842 0.00020 0.00198 0.00207 0.00405 3.12247 D26 3.11935 -0.00009 -0.00116 -0.00030 -0.00145 3.11790 D27 -0.04391 0.00014 -0.00025 0.00433 0.00408 -0.03983 D28 -0.00136 -0.00004 0.00111 -0.00288 -0.00178 -0.00314 D29 3.11856 0.00019 0.00201 0.00174 0.00375 3.12232 Item Value Threshold Converged? Maximum Force 0.000494 0.000450 NO RMS Force 0.000158 0.000300 YES Maximum Displacement 0.039275 0.001800 NO RMS Displacement 0.008872 0.001200 NO Predicted change in Energy=-8.697383D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.449903 1.259772 0.053722 2 6 0 2.099195 -0.130552 -0.067815 3 1 0 1.790124 1.889175 -0.763873 4 1 0 1.819231 1.725404 0.964853 5 1 0 3.150433 -0.035476 0.195241 6 1 0 1.664254 -0.797298 0.671502 7 6 0 -0.063454 1.294364 0.110460 8 6 0 -0.884176 0.268223 0.041824 9 1 0 -0.474617 2.281705 0.238483 10 1 0 -1.947016 0.401032 0.113927 11 1 0 -0.540402 -0.736852 -0.102040 12 6 0 2.032463 -0.788944 -1.430468 13 6 0 1.458317 -0.313544 -2.514720 14 1 0 2.535367 -1.740089 -1.482568 15 1 0 1.487037 -0.854699 -3.441426 16 1 0 0.927524 0.617691 -2.525451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539270 0.000000 3 H 1.086444 2.158546 0.000000 4 H 1.087831 2.142278 1.736710 0.000000 5 H 2.142311 1.087814 2.544528 2.337755 0.000000 6 H 2.158503 1.086422 3.048488 2.544425 1.736642 7 C 1.514815 2.596001 2.134013 2.111938 3.479186 8 C 2.535988 3.011901 3.229321 3.206831 4.048931 9 H 2.186838 3.540807 2.507559 2.469579 4.302579 10 H 3.504300 4.085026 4.117198 4.081991 5.116751 11 H 2.823488 2.708550 3.572869 3.573350 3.768630 12 C 2.596042 1.514845 2.770451 3.479221 2.111990 13 C 3.012024 2.536051 2.833290 4.049074 3.206941 14 H 3.540845 2.186865 3.774051 4.302599 2.469626 15 H 4.085147 3.504337 3.845777 5.116892 4.082078 16 H 2.708741 2.823589 2.337500 3.768872 3.573530 6 7 8 9 10 6 H 0.000000 7 C 2.770341 0.000000 8 C 2.833077 1.315774 0.000000 9 H 3.773928 1.077166 2.064104 0.000000 10 H 3.845536 2.084673 1.073529 2.391737 0.000000 11 H 2.337205 2.097254 1.071939 3.038416 1.822082 12 C 2.133993 3.332792 3.433953 4.301132 4.431416 13 C 3.229309 3.434054 3.515913 4.248727 4.360814 14 H 2.507531 4.301106 4.248572 5.310070 5.217754 15 H 4.117144 4.431523 4.360807 5.217935 5.100011 16 H 3.572880 2.896196 3.161532 3.517709 3.908483 11 12 13 14 15 11 H 0.000000 12 C 2.896043 0.000000 13 C 3.161501 1.315770 0.000000 14 H 3.517485 1.077174 2.064075 0.000000 15 H 3.908439 2.084650 1.073526 2.391660 0.000000 16 H 3.140464 2.097260 1.071939 3.038402 1.822086 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 0.574210 1.021875 0.512546 2 6 0 -0.574077 1.021905 -0.512534 3 1 0 0.161884 0.957728 1.515657 4 1 0 1.076593 1.985060 0.455441 5 1 0 -1.076338 1.985145 -0.455596 6 1 0 -0.161731 0.957624 -1.515605 7 6 0 1.631207 -0.049521 0.340688 8 6 0 1.661688 -0.995315 -0.573535 9 1 0 2.437784 0.012703 1.051918 10 1 0 2.473203 -1.696516 -0.620721 11 1 0 0.882505 -1.122052 -1.298701 12 6 0 -1.631194 -0.049413 -0.340667 13 6 0 -1.661843 -0.995212 0.573542 14 1 0 -2.437716 0.012826 -1.051969 15 1 0 -2.473432 -1.696329 0.620619 16 1 0 -0.882694 -1.122104 1.298717 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2945429 2.5949697 2.1657749 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 223.7572731974 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) = -231.687715374 A.U. after 9 cycles Convg = 0.7896D-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 0.000079576 0.000126620 -0.000083572 2 6 -0.000026677 -0.000107037 0.000113397 3 1 0.000046631 0.000078346 -0.000009699 4 1 -0.000022095 -0.000107496 -0.000094863 5 1 -0.000121942 0.000053537 -0.000040452 6 1 0.000021029 -0.000058962 0.000082261 7 6 0.000021026 0.000004364 -0.000050852 8 6 0.000018214 -0.000038216 0.000144460 9 1 0.000027070 -0.000012231 0.000044605 10 1 -0.000027215 -0.000010746 -0.000066830 11 1 -0.000023567 -0.000006709 -0.000042954 12 6 -0.000032406 -0.000019239 0.000049487 13 6 0.000104615 0.000094030 -0.000028708 14 1 0.000041046 0.000044236 0.000011562 15 1 -0.000066995 -0.000025182 -0.000014696 16 1 -0.000038308 -0.000015315 -0.000013146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000144460 RMS 0.000062199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000132968 RMS 0.000046119 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 1 2 3 4 5 6 DE= -6.50D-06 DEPred=-8.70D-06 R= 7.48D-01 SS= 1.41D+00 RLast= 3.59D-02 DXNew= 1.3762D+00 1.0767D-01 Trust test= 7.48D-01 RLast= 3.59D-02 DXMaxT set to 8.18D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00237 0.00313 0.00917 0.01428 0.01851 Eigenvalues --- 0.03042 0.03069 0.03070 0.03615 0.03682 Eigenvalues --- 0.04801 0.05360 0.05661 0.09602 0.09893 Eigenvalues --- 0.12743 0.13218 0.14620 0.15930 0.15999 Eigenvalues --- 0.16000 0.16000 0.16030 0.21834 0.22002 Eigenvalues --- 0.22022 0.26779 0.28497 0.28992 0.31343 Eigenvalues --- 0.31349 0.31976 0.32278 0.33601 0.33817 Eigenvalues --- 0.33875 0.33875 0.33875 0.36565 0.37607 Eigenvalues --- 0.60480 0.62962 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-4.02189776D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.76209 0.20941 0.02850 Iteration 1 RMS(Cart)= 0.00232373 RMS(Int)= 0.00000275 Iteration 2 RMS(Cart)= 0.00000336 RMS(Int)= 0.00000041 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90880 -0.00003 -0.00022 0.00019 -0.00003 2.90877 R2 2.05308 0.00007 0.00007 0.00013 0.00021 2.05329 R3 2.05570 -0.00013 -0.00013 -0.00015 -0.00028 2.05543 R4 2.86259 -0.00002 -0.00017 0.00019 0.00002 2.86260 R5 2.05567 -0.00012 -0.00011 -0.00015 -0.00026 2.05541 R6 2.05304 0.00008 0.00005 0.00020 0.00025 2.05329 R7 2.86264 -0.00004 -0.00021 0.00017 -0.00004 2.86261 R8 2.48645 0.00006 0.00012 -0.00004 0.00008 2.48653 R9 2.03555 -0.00002 0.00008 -0.00011 -0.00003 2.03552 R10 2.02868 0.00002 0.00001 0.00006 0.00007 2.02875 R11 2.02567 0.00000 0.00010 -0.00009 0.00000 2.02567 R12 2.48645 0.00007 0.00013 -0.00005 0.00009 2.48653 R13 2.03556 -0.00002 0.00007 -0.00010 -0.00003 2.03553 R14 2.02867 0.00002 0.00001 0.00007 0.00008 2.02875 R15 2.02567 0.00001 0.00009 -0.00008 0.00001 2.02568 A1 1.90896 0.00007 0.00030 0.00027 0.00057 1.90953 A2 1.88551 -0.00005 -0.00019 -0.00059 -0.00078 1.88473 A3 2.03197 -0.00008 -0.00011 -0.00005 -0.00016 2.03181 A4 1.85044 -0.00002 -0.00052 0.00055 0.00003 1.85047 A5 1.90478 0.00003 0.00084 -0.00034 0.00050 1.90527 A6 1.87343 0.00005 -0.00041 0.00023 -0.00018 1.87325 A7 1.88557 -0.00006 -0.00032 -0.00048 -0.00080 1.88477 A8 1.90892 0.00008 0.00030 0.00031 0.00062 1.90954 A9 2.03199 -0.00009 -0.00018 0.00000 -0.00018 2.03180 A10 1.85039 -0.00001 -0.00028 0.00033 0.00005 1.85043 A11 1.87348 0.00005 -0.00045 0.00021 -0.00024 1.87325 A12 1.90474 0.00003 0.00088 -0.00035 0.00053 1.90527 A13 2.21854 0.00001 0.00027 -0.00025 0.00002 2.21856 A14 1.98966 -0.00003 -0.00021 0.00012 -0.00009 1.98957 A15 2.07482 0.00002 -0.00007 0.00013 0.00006 2.07487 A16 2.11479 0.00001 -0.00003 0.00007 0.00005 2.11484 A17 2.13909 0.00002 -0.00017 0.00026 0.00009 2.13918 A18 2.02920 -0.00003 0.00018 -0.00035 -0.00017 2.02904 A19 2.21861 -0.00001 0.00028 -0.00033 -0.00005 2.21856 A20 1.98965 -0.00002 -0.00022 0.00014 -0.00008 1.98957 A21 2.07476 0.00003 -0.00007 0.00017 0.00011 2.07487 A22 2.11477 0.00002 -0.00001 0.00008 0.00006 2.11483 A23 2.13910 0.00001 -0.00019 0.00027 0.00008 2.13918 A24 2.02921 -0.00003 0.00018 -0.00035 -0.00017 2.02904 D1 1.26039 -0.00004 -0.00091 0.00002 -0.00090 1.25950 D2 -3.01620 -0.00004 -0.00126 0.00031 -0.00095 -3.01715 D3 -0.84775 0.00000 0.00005 0.00011 0.00015 -0.84759 D4 -0.74625 -0.00003 -0.00035 -0.00045 -0.00081 -0.74705 D5 1.26034 -0.00003 -0.00070 -0.00016 -0.00086 1.25948 D6 -2.85439 0.00001 0.00060 -0.00036 0.00024 -2.85415 D7 -2.85426 0.00000 0.00039 -0.00026 0.00013 -2.85413 D8 -0.84767 0.00000 0.00005 0.00004 0.00008 -0.84759 D9 1.32078 0.00004 0.00135 -0.00017 0.00118 1.32197 D10 -0.02430 -0.00006 -0.00191 -0.00105 -0.00296 -0.02726 D11 3.09751 -0.00007 -0.00237 -0.00163 -0.00400 3.09351 D12 2.14637 0.00000 -0.00088 -0.00101 -0.00189 2.14448 D13 -1.01501 -0.00001 -0.00134 -0.00160 -0.00293 -1.01794 D14 -2.13873 0.00003 -0.00128 -0.00042 -0.00171 -2.14044 D15 0.98307 0.00002 -0.00174 -0.00100 -0.00275 0.98033 D16 -0.02429 -0.00006 -0.00196 -0.00089 -0.00285 -0.02714 D17 3.09759 -0.00007 -0.00247 -0.00153 -0.00400 3.09359 D18 -2.13886 0.00003 -0.00107 -0.00043 -0.00151 -2.14036 D19 0.98303 0.00002 -0.00159 -0.00107 -0.00266 0.98037 D20 2.14631 0.00000 -0.00095 -0.00076 -0.00171 2.14460 D21 -1.01499 -0.00001 -0.00146 -0.00140 -0.00286 -1.01785 D22 3.11784 0.00005 0.00016 0.00062 0.00078 3.11862 D23 -0.03977 -0.00004 -0.00104 -0.00011 -0.00116 -0.04093 D24 -0.00311 0.00006 0.00064 0.00123 0.00187 -0.00124 D25 3.12247 -0.00003 -0.00056 0.00049 -0.00007 3.12240 D26 3.11790 0.00005 0.00011 0.00059 0.00070 3.11859 D27 -0.03983 -0.00004 -0.00102 -0.00005 -0.00107 -0.04091 D28 -0.00314 0.00006 0.00065 0.00125 0.00190 -0.00124 D29 3.12232 -0.00002 -0.00048 0.00061 0.00013 3.12244 Item Value Threshold Converged? Maximum Force 0.000133 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.009818 0.001800 NO RMS Displacement 0.002324 0.001200 NO Predicted change in Energy=-8.193554D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.450267 1.259927 0.053519 2 6 0 2.099152 -0.130626 -0.067366 3 1 0 1.790822 1.889564 -0.763903 4 1 0 1.819755 1.724927 0.964733 5 1 0 3.150245 -0.034830 0.195446 6 1 0 1.664620 -0.797379 0.672382 7 6 0 -0.063074 1.294705 0.110826 8 6 0 -0.884077 0.268875 0.040089 9 1 0 -0.473857 2.281738 0.242275 10 1 0 -1.946945 0.401792 0.112130 11 1 0 -0.540739 -0.735850 -0.107236 12 6 0 2.032964 -0.788981 -1.430042 13 6 0 1.457046 -0.314626 -2.513867 14 1 0 2.538869 -1.738476 -1.482805 15 1 0 1.485736 -0.855835 -3.440590 16 1 0 0.923398 0.614986 -2.523940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539254 0.000000 3 H 1.086554 2.159028 0.000000 4 H 1.087685 2.141581 1.736700 0.000000 5 H 2.141603 1.087678 2.543949 2.336397 0.000000 6 H 2.159038 1.086555 3.049344 2.543927 1.736672 7 C 1.514825 2.595870 2.134465 2.111704 3.478540 8 C 2.536045 3.011777 3.229260 3.207142 4.048719 9 H 2.186774 3.540587 2.508977 2.468328 4.301487 10 H 3.504409 4.084922 4.117257 4.082359 5.116535 11 H 2.823663 2.708673 3.572140 3.574419 3.769139 12 C 2.595865 1.514827 2.770736 3.478527 2.111699 13 C 3.011766 2.536045 2.834119 4.048703 3.207115 14 H 3.540589 2.186779 3.773470 4.301481 2.468344 15 H 4.084912 3.504404 3.846419 5.116520 4.082328 16 H 2.708659 2.823667 2.339808 3.769120 3.574377 6 7 8 9 10 6 H 0.000000 7 C 2.770755 0.000000 8 C 2.834175 1.315817 0.000000 9 H 3.773465 1.077152 2.064165 0.000000 10 H 3.846466 2.084770 1.073567 2.391887 0.000000 11 H 2.339914 2.097347 1.071941 3.038497 1.822022 12 C 2.134463 3.333077 3.433581 4.302338 4.431243 13 C 3.229290 3.433617 3.513406 4.250389 4.358472 14 H 2.508945 4.302320 4.250321 5.311736 5.219875 15 H 4.117274 4.431274 4.358453 5.219948 5.097720 16 H 3.572206 2.894329 3.156106 3.518853 3.902972 11 12 13 14 15 11 H 0.000000 12 C 2.894234 0.000000 13 C 3.156018 1.315815 0.000000 14 H 3.518727 1.077156 2.064165 0.000000 15 H 3.902851 2.084761 1.073567 2.391875 0.000000 16 H 3.131919 2.097350 1.071943 3.038502 1.822028 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 0.574225 1.022079 0.512440 2 6 0 -0.574221 1.022088 -0.512439 3 1 0 0.162579 0.958339 1.515975 4 1 0 1.076177 1.985271 0.454431 5 1 0 -1.076194 1.985262 -0.454443 6 1 0 -0.162586 0.958382 -1.515983 7 6 0 1.631556 -0.048860 0.339711 8 6 0 1.660554 -0.996054 -0.573173 9 1 0 2.440224 0.015679 1.048335 10 1 0 2.472098 -1.697248 -0.620794 11 1 0 0.879311 -1.125155 -1.295703 12 6 0 -1.631534 -0.048876 -0.339735 13 6 0 -1.660570 -0.996022 0.573195 14 1 0 -2.440166 0.015615 -1.048408 15 1 0 -2.472111 -1.697222 0.620793 16 1 0 -0.879386 -1.125056 1.295803 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2939602 2.5966371 2.1657616 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 223.7666846352 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) = -231.687716145 A.U. after 9 cycles Convg = 0.1886D-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 -0.000020764 0.000043372 0.000000455 2 6 0.000010345 -0.000053432 -0.000005944 3 1 0.000007427 -0.000024499 0.000016823 4 1 -0.000011398 -0.000002593 -0.000018799 5 1 -0.000014157 -0.000003775 -0.000007074 6 1 0.000001355 0.000031001 -0.000007391 7 6 0.000010972 -0.000004356 0.000042499 8 6 -0.000005678 0.000007553 -0.000019365 9 1 0.000001240 -0.000001655 -0.000014087 10 1 0.000003088 -0.000003355 0.000006688 11 1 0.000003266 -0.000002245 -0.000000118 12 6 0.000041395 0.000021062 0.000000431 13 6 -0.000013425 -0.000013666 0.000000133 14 1 -0.000015349 -0.000001350 0.000004543 15 1 0.000003462 0.000007137 -0.000000966 16 1 -0.000001780 0.000000800 0.000002172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053432 RMS 0.000016813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000024598 RMS 0.000008701 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 1 2 3 4 5 6 7 DE= -7.72D-07 DEPred=-8.19D-07 R= 9.42D-01 Trust test= 9.42D-01 RLast= 1.05D-02 DXMaxT set to 8.18D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00237 0.00305 0.00951 0.01429 0.01872 Eigenvalues --- 0.03069 0.03069 0.03127 0.03615 0.03682 Eigenvalues --- 0.04818 0.05362 0.05681 0.09411 0.09894 Eigenvalues --- 0.13216 0.13495 0.14584 0.15841 0.15998 Eigenvalues --- 0.16000 0.16000 0.16051 0.21753 0.22000 Eigenvalues --- 0.22029 0.26723 0.28485 0.28800 0.31343 Eigenvalues --- 0.31346 0.31830 0.32584 0.33637 0.33801 Eigenvalues --- 0.33875 0.33875 0.33876 0.36565 0.37446 Eigenvalues --- 0.60480 0.63036 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-1.36745139D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.86192 0.10063 0.03460 0.00285 Iteration 1 RMS(Cart)= 0.00012400 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90877 0.00002 -0.00003 0.00008 0.00005 2.90882 R2 2.05329 -0.00002 -0.00001 -0.00005 -0.00007 2.05322 R3 2.05543 -0.00002 0.00003 -0.00010 -0.00007 2.05535 R4 2.86260 -0.00001 -0.00003 -0.00003 -0.00006 2.86255 R5 2.05541 -0.00002 0.00003 -0.00008 -0.00006 2.05536 R6 2.05329 -0.00002 -0.00002 -0.00004 -0.00007 2.05323 R7 2.86261 -0.00001 -0.00002 -0.00003 -0.00006 2.86255 R8 2.48653 0.00000 0.00001 -0.00001 0.00000 2.48654 R9 2.03552 0.00000 0.00002 -0.00003 -0.00001 2.03551 R10 2.02875 0.00000 -0.00001 -0.00001 -0.00001 2.02874 R11 2.02567 0.00000 0.00002 -0.00001 0.00000 2.02568 R12 2.48653 0.00000 0.00001 -0.00001 0.00001 2.48654 R13 2.03553 -0.00001 0.00002 -0.00004 -0.00002 2.03551 R14 2.02875 0.00000 -0.00001 0.00000 -0.00001 2.02874 R15 2.02568 0.00000 0.00002 -0.00002 0.00000 2.02568 A1 1.90953 -0.00002 -0.00004 -0.00006 -0.00010 1.90943 A2 1.88473 0.00001 0.00008 -0.00005 0.00003 1.88476 A3 2.03181 -0.00001 0.00001 -0.00004 -0.00003 2.03178 A4 1.85047 0.00000 -0.00009 0.00008 -0.00001 1.85046 A5 1.90527 0.00002 0.00007 0.00009 0.00015 1.90543 A6 1.87325 -0.00001 -0.00003 -0.00001 -0.00005 1.87320 A7 1.88477 0.00001 0.00006 -0.00007 -0.00001 1.88476 A8 1.90954 -0.00002 -0.00004 -0.00007 -0.00011 1.90943 A9 2.03180 0.00000 0.00000 -0.00002 -0.00002 2.03178 A10 1.85043 0.00000 -0.00006 0.00009 0.00003 1.85047 A11 1.87325 -0.00001 -0.00003 -0.00002 -0.00005 1.87320 A12 1.90527 0.00002 0.00007 0.00009 0.00016 1.90543 A13 2.21856 -0.00001 0.00004 -0.00006 -0.00002 2.21854 A14 1.98957 0.00000 -0.00001 0.00003 0.00002 1.98959 A15 2.07487 0.00000 -0.00002 0.00003 0.00001 2.07488 A16 2.11484 0.00000 -0.00001 0.00003 0.00002 2.11486 A17 2.13918 0.00000 -0.00004 0.00001 -0.00003 2.13915 A18 2.02904 0.00000 0.00005 -0.00004 0.00001 2.02905 A19 2.21856 -0.00001 0.00005 -0.00007 -0.00002 2.21854 A20 1.98957 0.00000 -0.00002 0.00004 0.00002 1.98959 A21 2.07487 0.00000 -0.00003 0.00004 0.00001 2.07488 A22 2.11483 0.00001 -0.00001 0.00004 0.00003 2.11486 A23 2.13918 -0.00001 -0.00004 0.00001 -0.00003 2.13915 A24 2.02904 0.00000 0.00005 -0.00005 0.00000 2.02905 D1 1.25950 0.00000 -0.00004 0.00020 0.00016 1.25965 D2 -3.01715 -0.00001 -0.00010 0.00023 0.00013 -3.01702 D3 -0.84759 0.00000 -0.00004 0.00028 0.00024 -0.84736 D4 -0.74705 0.00000 0.00005 0.00015 0.00020 -0.74686 D5 1.25948 0.00000 -0.00001 0.00019 0.00018 1.25966 D6 -2.85415 0.00000 0.00004 0.00024 0.00028 -2.85387 D7 -2.85413 0.00000 0.00002 0.00023 0.00025 -2.85387 D8 -0.84759 0.00000 -0.00003 0.00027 0.00023 -0.84736 D9 1.32197 0.00001 0.00002 0.00032 0.00034 1.32230 D10 -0.02726 0.00000 0.00007 -0.00036 -0.00029 -0.02755 D11 3.09351 0.00001 0.00016 -0.00005 0.00011 3.09362 D12 2.14448 -0.00001 0.00008 -0.00040 -0.00032 2.14416 D13 -1.01794 0.00000 0.00017 -0.00009 0.00008 -1.01786 D14 -2.14044 0.00000 -0.00002 -0.00026 -0.00028 -2.14071 D15 0.98033 0.00000 0.00008 0.00005 0.00013 0.98045 D16 -0.02714 0.00000 0.00004 -0.00048 -0.00043 -0.02758 D17 3.09359 0.00001 0.00015 -0.00014 0.00001 3.09360 D18 -2.14036 0.00000 -0.00001 -0.00036 -0.00037 -2.14074 D19 0.98037 0.00001 0.00009 -0.00002 0.00007 0.98044 D20 2.14460 -0.00001 0.00004 -0.00051 -0.00047 2.14413 D21 -1.01785 0.00000 0.00014 -0.00017 -0.00003 -1.01787 D22 3.11862 0.00000 -0.00007 0.00014 0.00007 3.11869 D23 -0.04093 0.00000 0.00000 0.00021 0.00021 -0.04072 D24 -0.00124 -0.00001 -0.00017 -0.00018 -0.00035 -0.00160 D25 3.12240 0.00000 -0.00010 -0.00011 -0.00021 3.12219 D26 3.11859 0.00000 -0.00007 0.00017 0.00010 3.11870 D27 -0.04091 0.00000 -0.00001 0.00020 0.00019 -0.04072 D28 -0.00124 -0.00001 -0.00017 -0.00018 -0.00036 -0.00160 D29 3.12244 -0.00001 -0.00012 -0.00016 -0.00028 3.12217 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000401 0.001800 YES RMS Displacement 0.000124 0.001200 YES Predicted change in Energy=-2.485906D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5393 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0866 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0877 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5148 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0877 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0866 -DE/DX = 0.0 ! ! R7 R(2,12) 1.5148 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3158 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0772 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0736 -DE/DX = 0.0 ! ! R11 R(8,11) 1.0719 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3158 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0772 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0736 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0719 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.4078 -DE/DX = 0.0 ! ! A2 A(2,1,4) 107.9871 -DE/DX = 0.0 ! ! A3 A(2,1,7) 116.4141 -DE/DX = 0.0 ! ! A4 A(3,1,4) 106.0242 -DE/DX = 0.0 ! ! A5 A(3,1,7) 109.1642 -DE/DX = 0.0 ! ! A6 A(4,1,7) 107.3291 -DE/DX = 0.0 ! ! A7 A(1,2,5) 107.9891 -DE/DX = 0.0 ! ! A8 A(1,2,6) 109.4086 -DE/DX = 0.0 ! ! A9 A(1,2,12) 116.4137 -DE/DX = 0.0 ! ! A10 A(5,2,6) 106.022 -DE/DX = 0.0 ! ! A11 A(5,2,12) 107.329 -DE/DX = 0.0 ! ! A12 A(6,2,12) 109.1639 -DE/DX = 0.0 ! ! A13 A(1,7,8) 127.1142 -DE/DX = 0.0 ! ! A14 A(1,7,9) 113.994 -DE/DX = 0.0 ! ! A15 A(8,7,9) 118.8815 -DE/DX = 0.0 ! ! A16 A(7,8,10) 121.1715 -DE/DX = 0.0 ! ! A17 A(7,8,11) 122.5659 -DE/DX = 0.0 ! ! A18 A(10,8,11) 116.2553 -DE/DX = 0.0 ! ! A19 A(2,12,13) 127.1142 -DE/DX = 0.0 ! ! A20 A(2,12,14) 113.9941 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.8814 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.1708 -DE/DX = 0.0 ! ! A23 A(12,13,16) 122.5661 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.2557 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 72.164 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -172.87 -DE/DX = 0.0 ! ! D3 D(3,1,2,12) -48.5635 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) -42.8031 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) 72.1629 -DE/DX = 0.0 ! ! D6 D(4,1,2,12) -163.5306 -DE/DX = 0.0 ! ! D7 D(7,1,2,5) -163.5294 -DE/DX = 0.0 ! ! D8 D(7,1,2,6) -48.5634 -DE/DX = 0.0 ! ! D9 D(7,1,2,12) 75.7431 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) -1.5617 -DE/DX = 0.0 ! ! D11 D(2,1,7,9) 177.2449 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) 122.8696 -DE/DX = 0.0 ! ! D13 D(3,1,7,9) -58.3238 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) -122.638 -DE/DX = 0.0 ! ! D15 D(4,1,7,9) 56.1686 -DE/DX = 0.0 ! ! D16 D(1,2,12,13) -1.5552 -DE/DX = 0.0 ! ! D17 D(1,2,12,14) 177.2499 -DE/DX = 0.0 ! ! D18 D(5,2,12,13) -122.6338 -DE/DX = 0.0 ! ! D19 D(5,2,12,14) 56.1713 -DE/DX = 0.0 ! ! D20 D(6,2,12,13) 122.8764 -DE/DX = 0.0 ! ! D21 D(6,2,12,14) -58.3184 -DE/DX = 0.0 ! ! D22 D(1,7,8,10) 178.6835 -DE/DX = 0.0 ! ! D23 D(1,7,8,11) -2.3449 -DE/DX = 0.0 ! ! D24 D(9,7,8,10) -0.0713 -DE/DX = 0.0 ! ! D25 D(9,7,8,11) 178.9003 -DE/DX = 0.0 ! ! D26 D(2,12,13,15) 178.6823 -DE/DX = 0.0 ! ! D27 D(2,12,13,16) -2.3439 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) -0.071 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) 178.9028 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.450267 1.259927 0.053519 2 6 0 2.099152 -0.130626 -0.067366 3 1 0 1.790822 1.889564 -0.763903 4 1 0 1.819755 1.724927 0.964733 5 1 0 3.150245 -0.034830 0.195446 6 1 0 1.664620 -0.797379 0.672382 7 6 0 -0.063074 1.294705 0.110826 8 6 0 -0.884077 0.268875 0.040089 9 1 0 -0.473857 2.281738 0.242275 10 1 0 -1.946945 0.401792 0.112130 11 1 0 -0.540739 -0.735850 -0.107236 12 6 0 2.032964 -0.788981 -1.430042 13 6 0 1.457046 -0.314626 -2.513867 14 1 0 2.538869 -1.738476 -1.482805 15 1 0 1.485736 -0.855835 -3.440590 16 1 0 0.923398 0.614986 -2.523940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539254 0.000000 3 H 1.086554 2.159028 0.000000 4 H 1.087685 2.141581 1.736700 0.000000 5 H 2.141603 1.087678 2.543949 2.336397 0.000000 6 H 2.159038 1.086555 3.049344 2.543927 1.736672 7 C 1.514825 2.595870 2.134465 2.111704 3.478540 8 C 2.536045 3.011777 3.229260 3.207142 4.048719 9 H 2.186774 3.540587 2.508977 2.468328 4.301487 10 H 3.504409 4.084922 4.117257 4.082359 5.116535 11 H 2.823663 2.708673 3.572140 3.574419 3.769139 12 C 2.595865 1.514827 2.770736 3.478527 2.111699 13 C 3.011766 2.536045 2.834119 4.048703 3.207115 14 H 3.540589 2.186779 3.773470 4.301481 2.468344 15 H 4.084912 3.504404 3.846419 5.116520 4.082328 16 H 2.708659 2.823667 2.339808 3.769120 3.574377 6 7 8 9 10 6 H 0.000000 7 C 2.770755 0.000000 8 C 2.834175 1.315817 0.000000 9 H 3.773465 1.077152 2.064165 0.000000 10 H 3.846466 2.084770 1.073567 2.391887 0.000000 11 H 2.339914 2.097347 1.071941 3.038497 1.822022 12 C 2.134463 3.333077 3.433581 4.302338 4.431243 13 C 3.229290 3.433617 3.513406 4.250389 4.358472 14 H 2.508945 4.302320 4.250321 5.311736 5.219875 15 H 4.117274 4.431274 4.358453 5.219948 5.097720 16 H 3.572206 2.894329 3.156106 3.518853 3.902972 11 12 13 14 15 11 H 0.000000 12 C 2.894234 0.000000 13 C 3.156018 1.315815 0.000000 14 H 3.518727 1.077156 2.064165 0.000000 15 H 3.902851 2.084761 1.073567 2.391875 0.000000 16 H 3.131919 2.097350 1.071943 3.038502 1.822028 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 0.574225 1.022079 0.512440 2 6 0 -0.574221 1.022088 -0.512439 3 1 0 0.162579 0.958339 1.515975 4 1 0 1.076177 1.985271 0.454431 5 1 0 -1.076194 1.985262 -0.454443 6 1 0 -0.162586 0.958382 -1.515983 7 6 0 1.631556 -0.048860 0.339711 8 6 0 1.660554 -0.996054 -0.573173 9 1 0 2.440224 0.015679 1.048335 10 1 0 2.472098 -1.697248 -0.620794 11 1 0 0.879311 -1.125155 -1.295703 12 6 0 -1.631534 -0.048876 -0.339735 13 6 0 -1.660570 -0.996022 0.573195 14 1 0 -2.440166 0.015615 -1.048408 15 1 0 -2.472111 -1.697222 0.620793 16 1 0 -0.879386 -1.125056 1.295803 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2939602 2.5966371 2.1657616 ********************************************************************** 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 -- -11.17059 -11.17048 -11.16871 -11.16846 -11.15249 Alpha occ. eigenvalues -- -11.15247 -1.09939 -1.04288 -0.97395 -0.88532 Alpha occ. eigenvalues -- -0.76331 -0.71999 -0.65808 -0.64874 -0.59783 Alpha occ. eigenvalues -- -0.58970 -0.54559 -0.53766 -0.49747 -0.47441 Alpha occ. eigenvalues -- -0.45868 -0.36993 -0.34767 Alpha virt. eigenvalues -- 0.19446 0.19971 0.26774 0.29714 0.31369 Alpha virt. eigenvalues -- 0.32282 0.34369 0.36160 0.36919 0.38836 Alpha virt. eigenvalues -- 0.39061 0.39235 0.40770 0.51504 0.52363 Alpha virt. eigenvalues -- 0.58872 0.64709 0.85309 0.90942 0.91951 Alpha virt. eigenvalues -- 0.94940 0.99226 1.03979 1.05955 1.07817 Alpha virt. eigenvalues -- 1.09176 1.09409 1.11295 1.11755 1.15048 Alpha virt. eigenvalues -- 1.19448 1.21596 1.33702 1.33738 1.36436 Alpha virt. eigenvalues -- 1.37468 1.38146 1.40897 1.42921 1.43965 Alpha virt. eigenvalues -- 1.44879 1.48462 1.51464 1.63184 1.65935 Alpha virt. eigenvalues -- 1.70903 1.78137 1.99486 2.04426 2.26753 Alpha virt. eigenvalues -- 2.65520 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.429604 0.257379 0.382913 0.390265 -0.041967 -0.042162 2 C 0.257379 5.429609 -0.042164 -0.041971 0.390264 0.382913 3 H 0.382913 -0.042164 0.509682 -0.028476 -0.001065 0.003377 4 H 0.390265 -0.041971 -0.028476 0.506705 -0.003291 -0.001065 5 H -0.041967 0.390264 -0.001065 -0.003291 0.506702 -0.028479 6 H -0.042162 0.382913 0.003377 -0.001065 -0.028479 0.509684 7 C 0.268258 -0.072130 -0.048621 -0.050663 0.003273 -0.002277 8 C -0.069809 -0.003157 0.000877 0.001053 -0.000034 0.002150 9 H -0.042425 0.002273 -0.000362 -0.000820 -0.000028 0.000023 10 H 0.002538 0.000014 -0.000053 -0.000058 0.000000 -0.000044 11 H -0.002900 -0.001316 0.000042 0.000025 0.000093 0.000036 12 C -0.072131 0.268256 -0.002278 0.003274 -0.050663 -0.048621 13 C -0.003157 -0.069810 0.002149 -0.000034 0.001053 0.000877 14 H 0.002273 -0.042424 0.000023 -0.000028 -0.000820 -0.000362 15 H 0.000014 0.002538 -0.000044 0.000000 -0.000058 -0.000053 16 H -0.001316 -0.002900 0.000037 0.000093 0.000025 0.000042 7 8 9 10 11 12 1 C 0.268258 -0.069809 -0.042425 0.002538 -0.002900 -0.072131 2 C -0.072130 -0.003157 0.002273 0.000014 -0.001316 0.268256 3 H -0.048621 0.000877 -0.000362 -0.000053 0.000042 -0.002278 4 H -0.050663 0.001053 -0.000820 -0.000058 0.000025 0.003274 5 H 0.003273 -0.000034 -0.000028 0.000000 0.000093 -0.050663 6 H -0.002277 0.002150 0.000023 -0.000044 0.000036 -0.048621 7 C 5.255884 0.548281 0.403813 -0.052364 -0.049623 0.003949 8 C 0.548281 5.202845 -0.044978 0.397006 0.396639 -0.001533 9 H 0.403813 -0.044978 0.465901 -0.002729 0.002265 -0.000068 10 H -0.052364 0.397006 -0.002729 0.468730 -0.021468 0.000007 11 H -0.049623 0.396639 0.002265 -0.021468 0.455053 0.001306 12 C 0.003949 -0.001533 -0.000068 0.000007 0.001306 5.255889 13 C -0.001533 -0.002599 0.000024 0.000034 0.001269 0.548280 14 H -0.000068 0.000024 0.000000 0.000000 0.000027 0.403813 15 H 0.000007 0.000034 0.000000 0.000000 0.000010 -0.052365 16 H 0.001306 0.001269 0.000027 0.000010 0.000022 -0.049623 13 14 15 16 1 C -0.003157 0.002273 0.000014 -0.001316 2 C -0.069810 -0.042424 0.002538 -0.002900 3 H 0.002149 0.000023 -0.000044 0.000037 4 H -0.000034 -0.000028 0.000000 0.000093 5 H 0.001053 -0.000820 -0.000058 0.000025 6 H 0.000877 -0.000362 -0.000053 0.000042 7 C -0.001533 -0.000068 0.000007 0.001306 8 C -0.002599 0.000024 0.000034 0.001269 9 H 0.000024 0.000000 0.000000 0.000027 10 H 0.000034 0.000000 0.000000 0.000010 11 H 0.001269 0.000027 0.000010 0.000022 12 C 0.548280 0.403813 -0.052365 -0.049623 13 C 5.202845 -0.044978 0.397007 0.396640 14 H -0.044978 0.465901 -0.002729 0.002265 15 H 0.397007 -0.002729 0.468729 -0.021468 16 H 0.396640 0.002265 -0.021468 0.455055 Mulliken atomic charges: 1 1 C -0.457375 2 C -0.457375 3 H 0.223963 4 H 0.224991 5 H 0.224995 6 H 0.223963 7 C -0.207491 8 C -0.428067 9 H 0.217084 10 H 0.208376 11 H 0.218519 12 C -0.207490 13 C -0.428068 14 H 0.217083 15 H 0.208376 16 H 0.218516 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008420 2 C -0.008417 7 C 0.009593 8 C -0.001173 12 C 0.009593 13 C -0.001176 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 654.9714 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.4558 Z= 0.0000 Tot= 0.4558 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.6959 YY= -38.4497 ZZ= -38.4974 XY= 0.0001 XZ= 2.1563 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1482 YY= 0.0980 ZZ= 0.0503 XY= 0.0001 XZ= 2.1563 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0005 YYY= 2.3607 ZZZ= 0.0002 XYY= 0.0000 XXY= -5.0001 XXZ= -0.0001 XZZ= -0.0005 YZZ= -0.5493 YYZ= -0.0004 XYZ= 3.3103 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -515.6724 YYYY= -243.2365 ZZZZ= -130.5645 XXXY= 0.0008 XXXZ= 19.6797 YYYX= -0.0003 YYYZ= 0.0001 ZZZX= 5.0560 ZZZY= -0.0004 XXYY= -117.4484 XXZZ= -111.0407 YYZZ= -63.4276 XXYZ= 0.0002 YYXZ= -4.3242 ZZXY= 0.0002 N-N= 2.237666846352D+02 E-N=-9.857910952178D+02 KE= 2.312699067187D+02 1|1|UNPC-CHWS-130|FOpt|RHF|3-21G|C6H10|HL1910|13-Mar-2013|0||# opt hf/ 3-21g geom=connectivity||Gauche_C2_3||0,1|C,1.4502671302,1.2599273274, 0.0535188912|C,2.0991519337,-0.1306263788,-0.0673655213|H,1.7908216978 ,1.8895640274,-0.7639034163|H,1.8197551218,1.7249274864,0.9647334984|H ,3.1502450345,-0.0348295726,0.1954464601|H,1.6646204339,-0.7973785031, 0.6723815148|C,-0.0630738709,1.2947046277,0.1108264775|C,-0.884076789, 0.2688753019,0.0400894497|H,-0.473856796,2.2817381711,0.2422745836|H,- 1.9469452507,0.4017920371,0.1121303131|H,-0.5407391454,-0.7358495963,- 0.1072355428|C,2.0329644675,-0.7889813956,-1.4300422344|C,1.4570462814 ,-0.3146263543,-2.5138668005|H,2.5388690174,-1.7384764608,-1.482805180 7|H,1.4857359339,-0.8558348612,-3.4405897339|H,0.9233980698,0.61498642 38,-2.5239398785||Version=EM64W-G09RevC.01|State=1-A|HF=-231.6877161|R MSD=1.886e-009|RMSF=1.681e-005|Dipole=0.1322451,0.0521973,0.1092757|Qu adrupole=-0.2502009,1.2539837,-1.0037828,-0.7554519,0.7516788,0.349924 1|PG=C01 [X(C6H10)]||@ BREAD HAS TO MOLD IN ORDER TO GET PENICILLIN. -- JERRY BOATZ Job cpu time: 0 days 0 hours 0 minutes 28.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 13 20:47:02 2013.