Entering Link 1 = C:\G09W\l1.exe PID= 4360. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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: IA32W-G09RevB.01 12-Aug-2010 05-Feb-2014 ****************************************** %chk=F:\CompPHYS\Aditional part1\JG_Cope_OPT_HF3-21G_Gauche5.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.52984 -0.60375 -1.84398 C 1.43226 -0.67817 -0.59831 H 0.03411 -1.4831 -2.19879 C 1.06239 -1.92268 0.22993 H 2.45591 -0.74373 -0.90287 H 1.29263 0.20039 -0.00372 C 1.23168 -3.18468 -0.63627 H 1.70468 -1.98701 1.08329 H 0.04547 -1.84621 0.55387 H 1.14956 -4.15416 -0.19102 C 0.36356 0.57548 -2.49077 H -0.26345 0.62718 -3.35627 H 0.85928 1.45483 -2.13595 C 1.48467 -3.06734 -1.96247 H 1.56679 -2.09785 -2.40773 H 1.60229 -3.94418 -2.56431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,11) 1.3552 estimate D2E/DX2 ! ! R4 R(2,4) 1.54 estimate D2E/DX2 ! ! R5 R(2,5) 1.07 estimate D2E/DX2 ! ! R6 R(2,6) 1.07 estimate D2E/DX2 ! ! R7 R(4,7) 1.54 estimate D2E/DX2 ! ! R8 R(4,8) 1.07 estimate D2E/DX2 ! ! R9 R(4,9) 1.07 estimate D2E/DX2 ! ! R10 R(7,10) 1.07 estimate D2E/DX2 ! ! R11 R(7,14) 1.3552 estimate D2E/DX2 ! ! R12 R(11,12) 1.07 estimate D2E/DX2 ! ! R13 R(11,13) 1.07 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,11) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,11) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,4) 109.4712 estimate D2E/DX2 ! ! A5 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A6 A(1,2,6) 109.4712 estimate D2E/DX2 ! ! A7 A(4,2,5) 109.4712 estimate D2E/DX2 ! ! A8 A(4,2,6) 109.4712 estimate D2E/DX2 ! ! A9 A(5,2,6) 109.4712 estimate D2E/DX2 ! ! A10 A(2,4,7) 109.4712 estimate D2E/DX2 ! ! A11 A(2,4,8) 109.4712 estimate D2E/DX2 ! ! A12 A(2,4,9) 109.4712 estimate D2E/DX2 ! ! A13 A(7,4,8) 109.4712 estimate D2E/DX2 ! ! A14 A(7,4,9) 109.4712 estimate D2E/DX2 ! ! A15 A(8,4,9) 109.4712 estimate D2E/DX2 ! ! A16 A(4,7,10) 120.0 estimate D2E/DX2 ! ! A17 A(4,7,14) 120.0 estimate D2E/DX2 ! ! A18 A(10,7,14) 120.0 estimate D2E/DX2 ! ! A19 A(1,11,12) 120.0 estimate D2E/DX2 ! ! A20 A(1,11,13) 120.0 estimate D2E/DX2 ! ! A21 A(12,11,13) 120.0 estimate D2E/DX2 ! ! A22 A(7,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(7,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(3,1,2,4) -20.71 estimate D2E/DX2 ! ! D2 D(3,1,2,5) 99.29 estimate D2E/DX2 ! ! D3 D(3,1,2,6) -140.71 estimate D2E/DX2 ! ! D4 D(11,1,2,4) 159.29 estimate D2E/DX2 ! ! D5 D(11,1,2,5) -80.71 estimate D2E/DX2 ! ! D6 D(11,1,2,6) 39.29 estimate D2E/DX2 ! ! D7 D(2,1,11,12) 179.9999 estimate D2E/DX2 ! ! D8 D(2,1,11,13) 0.0 estimate D2E/DX2 ! ! D9 D(3,1,11,12) -0.0001 estimate D2E/DX2 ! ! D10 D(3,1,11,13) 180.0 estimate D2E/DX2 ! ! D11 D(1,2,4,7) 58.68 estimate D2E/DX2 ! ! D12 D(1,2,4,8) 178.68 estimate D2E/DX2 ! ! D13 D(1,2,4,9) -61.32 estimate D2E/DX2 ! ! D14 D(5,2,4,7) -61.32 estimate D2E/DX2 ! ! D15 D(5,2,4,8) 58.68 estimate D2E/DX2 ! ! D16 D(5,2,4,9) 178.68 estimate D2E/DX2 ! ! D17 D(6,2,4,7) 178.68 estimate D2E/DX2 ! ! D18 D(6,2,4,8) -61.32 estimate D2E/DX2 ! ! D19 D(6,2,4,9) 58.68 estimate D2E/DX2 ! ! D20 D(2,4,7,10) 171.62 estimate D2E/DX2 ! ! D21 D(2,4,7,14) -8.38 estimate D2E/DX2 ! ! D22 D(8,4,7,10) 51.62 estimate D2E/DX2 ! ! D23 D(8,4,7,14) -128.38 estimate D2E/DX2 ! ! D24 D(9,4,7,10) -68.38 estimate D2E/DX2 ! ! D25 D(9,4,7,14) 111.62 estimate D2E/DX2 ! ! D26 D(4,7,14,15) -0.0001 estimate D2E/DX2 ! ! D27 D(4,7,14,16) 179.9999 estimate D2E/DX2 ! ! D28 D(10,7,14,15) 179.9999 estimate D2E/DX2 ! ! D29 D(10,7,14,16) -0.0001 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.529837 -0.603747 -1.843975 2 6 0 1.432264 -0.678165 -0.598308 3 1 0 0.034113 -1.483100 -2.198793 4 6 0 1.062387 -1.922679 0.229928 5 1 0 2.455908 -0.743734 -0.902866 6 1 0 1.292626 0.200392 -0.003718 7 6 0 1.231679 -3.184675 -0.636275 8 1 0 1.704681 -1.987006 1.083286 9 1 0 0.045474 -1.846207 0.553874 10 1 0 1.149557 -4.154160 -0.191017 11 6 0 0.363556 0.575479 -2.490771 12 1 0 -0.263454 0.627185 -3.356267 13 1 0 0.859280 1.454832 -2.135952 14 6 0 1.484668 -3.067337 -1.962471 15 1 0 1.566789 -2.097852 -2.407729 16 1 0 1.602294 -3.944179 -2.564313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 H 1.070000 2.272510 0.000000 4 C 2.514809 1.540000 2.673811 0.000000 5 H 2.148263 1.070000 2.844500 2.148263 0.000000 6 H 2.148263 1.070000 3.039137 2.148263 1.747303 7 C 2.934674 2.514809 2.602112 1.540000 2.743720 8 H 3.444201 2.148263 3.717091 1.070000 2.460663 9 H 2.743720 2.148263 2.776536 1.070000 3.024521 10 H 3.965067 3.511175 3.522775 2.272510 3.720791 11 C 1.355200 2.509019 2.105120 3.759170 2.939337 12 H 2.105120 3.490808 2.425200 4.595700 3.910694 13 H 2.105120 2.691159 3.052261 4.128708 2.983860 14 C 2.644810 2.751696 2.160964 2.509019 2.732252 15 H 1.904058 2.303825 1.664533 2.691159 2.211059 16 H 3.581555 3.815878 2.941038 3.490808 3.705659 6 7 8 9 10 6 H 0.000000 7 C 3.444201 0.000000 8 H 2.477110 2.148263 0.000000 9 H 2.460663 2.148263 1.747303 0.000000 10 H 4.360926 1.070000 2.574601 2.664678 0.000000 11 C 2.681285 4.281536 4.597698 3.903281 5.317532 12 H 3.720635 4.915695 5.515177 4.637059 5.905647 13 H 2.511540 4.890066 4.787948 4.335240 5.943722 14 C 3.814662 1.355200 3.239160 3.145541 2.105120 15 H 3.337119 2.105120 3.495495 3.338984 3.052261 16 H 4.881599 2.105120 4.140771 4.067956 2.425200 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.853294 0.000000 14 C 3.847870 4.318344 4.568503 0.000000 15 H 2.932808 3.416920 3.632630 1.070000 0.000000 16 H 4.686916 5.000557 5.466706 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.120669 0.241362 -0.246367 2 6 0 -0.368554 -0.909938 0.446765 3 1 0 -0.581520 0.957302 -0.830873 4 6 0 0.991702 -1.123243 -0.243022 5 1 0 -0.211759 -0.664700 1.476413 6 1 0 -0.947888 -1.806899 0.377977 7 6 0 1.812404 0.177968 -0.173034 8 1 0 1.524011 -1.907781 0.253009 9 1 0 0.834277 -1.390997 -1.266948 10 1 0 2.836967 0.181525 -0.481509 11 6 0 -2.465385 0.347737 -0.116021 12 1 0 -2.987958 1.147667 -0.597611 13 1 0 -3.004534 -0.368203 0.468485 14 6 0 1.236969 1.318529 0.279253 15 1 0 0.212405 1.314973 0.587727 16 1 0 1.807198 2.222617 0.327881 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4598840 2.4729263 1.9432400 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 224.7606705677 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.654718231 A.U. after 12 cycles Convg = 0.6747D-08 -V/T = 2.0017 ********************************************************************** 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 -- -11.17784 -11.17094 -11.16718 -11.16527 -11.15611 Alpha occ. eigenvalues -- -11.15483 -1.10673 -1.03012 -0.97130 -0.87423 Alpha occ. eigenvalues -- -0.77227 -0.74354 -0.66369 -0.62707 -0.61250 Alpha occ. eigenvalues -- -0.58218 -0.54612 -0.53711 -0.50322 -0.47197 Alpha occ. eigenvalues -- -0.46278 -0.35527 -0.34426 Alpha virt. eigenvalues -- 0.17425 0.18283 0.28476 0.30529 0.31653 Alpha virt. eigenvalues -- 0.33225 0.34069 0.35392 0.37858 0.38105 Alpha virt. eigenvalues -- 0.39411 0.40995 0.42645 0.49580 0.50687 Alpha virt. eigenvalues -- 0.57144 0.60415 0.87462 0.93552 0.94039 Alpha virt. eigenvalues -- 0.97682 1.00848 1.02959 1.03284 1.05981 Alpha virt. eigenvalues -- 1.06558 1.08542 1.10516 1.10684 1.16290 Alpha virt. eigenvalues -- 1.18313 1.25493 1.31182 1.34055 1.34267 Alpha virt. eigenvalues -- 1.36407 1.38537 1.40029 1.43544 1.43634 Alpha virt. eigenvalues -- 1.45408 1.50376 1.62267 1.68613 1.70613 Alpha virt. eigenvalues -- 1.77050 1.82487 2.03415 2.09317 2.25516 Alpha virt. eigenvalues -- 2.66568 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.436451 0.264020 0.408242 -0.089712 -0.048891 -0.042475 2 C 0.264020 5.459218 -0.031473 0.254844 0.384531 0.396974 3 H 0.408242 -0.031473 0.424658 -0.002565 0.001555 0.001209 4 C -0.089712 0.254844 -0.002565 5.440624 -0.046062 -0.038527 5 H -0.048891 0.384531 0.001555 -0.046062 0.489331 -0.020346 6 H -0.042475 0.396974 0.001209 -0.038527 -0.020346 0.469728 7 C -0.001934 -0.082541 0.001970 0.272912 -0.000389 0.003469 8 H 0.003984 -0.040073 0.000054 0.389899 -0.001903 -0.001983 9 H -0.000257 -0.043807 0.000320 0.380495 0.003371 -0.000719 10 H -0.000107 0.002086 -0.000094 -0.030663 -0.000009 -0.000024 11 C 0.537030 -0.081949 -0.035909 0.002825 -0.001698 -0.001557 12 H -0.052121 0.002552 -0.001071 -0.000077 -0.000061 0.000044 13 H -0.055976 -0.000661 0.001852 0.000010 0.000441 0.001157 14 C -0.042263 -0.013902 -0.016633 -0.079718 0.001665 0.000117 15 H -0.032632 -0.009241 -0.021583 -0.000926 -0.000156 0.000407 16 H 0.000634 0.000085 0.000894 0.002625 -0.000020 0.000000 7 8 9 10 11 12 1 C -0.001934 0.003984 -0.000257 -0.000107 0.537030 -0.052121 2 C -0.082541 -0.040073 -0.043807 0.002086 -0.081949 0.002552 3 H 0.001970 0.000054 0.000320 -0.000094 -0.035909 -0.001071 4 C 0.272912 0.389899 0.380495 -0.030663 0.002825 -0.000077 5 H -0.000389 -0.001903 0.003371 -0.000009 -0.001698 -0.000061 6 H 0.003469 -0.001983 -0.000719 -0.000024 -0.001557 0.000044 7 C 5.291761 -0.044784 -0.047032 0.403119 0.000163 0.000005 8 H -0.044784 0.492492 -0.023646 -0.000920 -0.000039 0.000000 9 H -0.047032 -0.023646 0.498293 -0.000078 -0.000016 -0.000002 10 H 0.403119 -0.000920 -0.000078 0.442076 0.000001 0.000000 11 C 0.000163 -0.000039 -0.000016 0.000001 5.208331 0.396006 12 H 0.000005 0.000000 -0.000002 0.000000 0.396006 0.464894 13 H -0.000001 -0.000001 0.000009 0.000000 0.400902 -0.018948 14 C 0.523253 0.001890 0.001025 -0.040240 0.000039 -0.000027 15 H -0.055267 -0.000142 0.000280 0.001761 0.001463 0.000116 16 H -0.047843 -0.000051 -0.000054 -0.001610 0.000002 0.000000 13 14 15 16 1 C -0.055976 -0.042263 -0.032632 0.000634 2 C -0.000661 -0.013902 -0.009241 0.000085 3 H 0.001852 -0.016633 -0.021583 0.000894 4 C 0.000010 -0.079718 -0.000926 0.002625 5 H 0.000441 0.001665 -0.000156 -0.000020 6 H 0.001157 0.000117 0.000407 0.000000 7 C -0.000001 0.523253 -0.055267 -0.047843 8 H -0.000001 0.001890 -0.000142 -0.000051 9 H 0.000009 0.001025 0.000280 -0.000054 10 H 0.000000 -0.040240 0.001761 -0.001610 11 C 0.400902 0.000039 0.001463 0.000002 12 H -0.018948 -0.000027 0.000116 0.000000 13 H 0.467337 -0.000043 -0.000062 0.000000 14 C -0.000043 5.323592 0.411280 0.395848 15 H -0.000062 0.411280 0.460067 -0.017583 16 H 0.000000 0.395848 -0.017583 0.454462 Mulliken atomic charges: 1 1 C -0.283994 2 C -0.460664 3 H 0.268572 4 C -0.455983 5 H 0.238640 6 H 0.232524 7 C -0.216861 8 H 0.225220 9 H 0.231819 10 H 0.224702 11 C -0.425596 12 H 0.208692 13 H 0.203984 14 C -0.465884 15 H 0.262218 16 H 0.212610 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.015422 2 C 0.010500 4 C 0.001056 7 C 0.007841 11 C -0.012920 14 C 0.008944 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 673.7079 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3101 Y= -0.3541 Z= -0.0181 Tot= 0.4710 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.0465 YY= -37.4297 ZZ= -41.0431 XY= -0.2150 XZ= -1.3779 YZ= -0.9577 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7933 YY= 1.4101 ZZ= -2.2033 XY= -0.2150 XZ= -1.3779 YZ= -0.9577 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.0866 YYY= 0.3263 ZZZ= 0.2873 XYY= 0.9210 XXY= 0.5401 XXZ= -1.3875 XZZ= -0.2317 YZZ= -1.6150 YYZ= 0.0953 XYZ= 2.7837 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -572.8436 YYYY= -235.9951 ZZZZ= -80.6339 XXXY= -0.6628 XXXZ= -11.7196 YYYX= 4.9473 YYYZ= -1.4447 ZZZX= -3.4765 ZZZY= -0.9186 XXYY= -133.7960 XXZZ= -122.9103 YYZZ= -55.3816 XXYZ= -8.0005 YYXZ= 3.6935 ZZXY= -3.0127 N-N= 2.247606705677D+02 E-N=-9.877096382799D+02 KE= 2.312719334029D+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 -0.014697828 0.076182287 -0.011102102 2 6 -0.023035280 -0.016214596 -0.007653411 3 1 -0.010427046 0.012948977 0.007797733 4 6 0.011670410 -0.011933049 -0.019877308 5 1 0.010308700 0.000311287 -0.000602026 6 1 -0.000114361 0.008941161 0.003232664 7 6 0.009353116 0.019924219 -0.043311060 8 1 0.004025983 -0.001844703 0.010704896 9 1 -0.010169291 0.000338345 0.005980839 10 1 -0.002642084 -0.000882194 0.003752286 11 6 0.003318544 -0.048286789 0.021596978 12 1 -0.000432431 0.005157670 -0.002038827 13 1 -0.000056520 0.004853438 -0.003650225 14 6 0.005524280 -0.025381567 0.046537447 15 1 0.015984836 -0.023547576 -0.007406956 16 1 0.001388972 -0.000566909 -0.003960930 ------------------------------------------------------------------- Cartesian Forces: Max 0.076182287 RMS 0.019071681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.118184879 RMS 0.028752026 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.66462736D-01 EMin= 2.36824043D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.526 Iteration 1 RMS(Cart)= 0.28920447 RMS(Int)= 0.01687902 Iteration 2 RMS(Cart)= 0.03681348 RMS(Int)= 0.00101092 Iteration 3 RMS(Cart)= 0.00082052 RMS(Int)= 0.00096910 Iteration 4 RMS(Cart)= 0.00000046 RMS(Int)= 0.00096910 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.00533 0.00000 0.00621 0.00621 2.91638 R2 2.02201 -0.00840 0.00000 -0.00820 -0.00820 2.01381 R3 2.56096 -0.04125 0.00000 -0.03075 -0.03075 2.53021 R4 2.91018 0.02296 0.00000 0.02674 0.02674 2.93692 R5 2.02201 0.01001 0.00000 0.00978 0.00978 2.03179 R6 2.02201 0.00915 0.00000 0.00894 0.00894 2.03095 R7 2.91018 0.03068 0.00000 0.03574 0.03574 2.94592 R8 2.02201 0.01107 0.00000 0.01081 0.01081 2.03281 R9 2.02201 0.01150 0.00000 0.01123 0.01123 2.03324 R10 2.02201 0.00256 0.00000 0.00250 0.00250 2.02451 R11 2.56096 -0.03443 0.00000 -0.02567 -0.02567 2.53529 R12 2.02201 0.00215 0.00000 0.00210 0.00210 2.02411 R13 2.02201 0.00275 0.00000 0.00269 0.00269 2.02469 R14 2.02201 -0.01703 0.00000 -0.01663 -0.01663 2.00538 R15 2.02201 0.00285 0.00000 0.00278 0.00278 2.02479 A1 2.09440 0.00289 0.00000 0.00529 0.00526 2.09965 A2 2.09440 0.00502 0.00000 0.00683 0.00680 2.10120 A3 2.09440 -0.00791 0.00000 -0.01212 -0.01215 2.08224 A4 1.91063 0.05313 0.00000 0.07452 0.07408 1.98471 A5 1.91063 0.00807 0.00000 0.03050 0.02973 1.94037 A6 1.91063 -0.03962 0.00000 -0.07123 -0.07043 1.84020 A7 1.91063 -0.01912 0.00000 -0.02051 -0.02263 1.88800 A8 1.91063 -0.00838 0.00000 -0.01420 -0.01303 1.89760 A9 1.91063 0.00592 0.00000 0.00093 0.00093 1.91156 A10 1.91063 0.11818 0.00000 0.16558 0.16571 2.07635 A11 1.91063 -0.01543 0.00000 -0.01447 -0.01228 1.89835 A12 1.91063 -0.04580 0.00000 -0.06284 -0.06526 1.84537 A13 1.91063 -0.05821 0.00000 -0.09118 -0.09157 1.81906 A14 1.91063 -0.01255 0.00000 -0.00065 -0.00073 1.90991 A15 1.91063 0.01380 0.00000 0.00356 0.00140 1.91203 A16 2.09440 -0.05547 0.00000 -0.07638 -0.07655 2.01784 A17 2.09440 0.10403 0.00000 0.14162 0.14145 2.23584 A18 2.09440 -0.04856 0.00000 -0.06524 -0.06542 2.02898 A19 2.09440 0.00333 0.00000 0.00537 0.00537 2.09976 A20 2.09440 0.00370 0.00000 0.00596 0.00596 2.10036 A21 2.09440 -0.00703 0.00000 -0.01133 -0.01133 2.08306 A22 2.09440 0.02393 0.00000 0.03857 0.03839 2.13279 A23 2.09440 -0.00886 0.00000 -0.01427 -0.01445 2.07995 A24 2.09440 -0.01508 0.00000 -0.02430 -0.02447 2.06992 D1 -0.36146 0.00235 0.00000 0.00536 0.00401 -0.35744 D2 1.73294 0.01641 0.00000 0.04455 0.04554 1.77848 D3 -2.45585 0.00433 0.00000 0.02075 0.02120 -2.43465 D4 2.78013 -0.00272 0.00000 -0.00956 -0.01097 2.76916 D5 -1.40866 0.01134 0.00000 0.02963 0.03055 -1.37810 D6 0.68574 -0.00073 0.00000 0.00582 0.00622 0.69196 D7 3.14159 0.00273 0.00000 0.00801 0.00796 -3.13363 D8 0.00000 0.00347 0.00000 0.01001 0.00997 0.00996 D9 0.00000 -0.00233 0.00000 -0.00692 -0.00687 -0.00688 D10 3.14159 -0.00160 0.00000 -0.00492 -0.00487 3.13672 D11 1.02416 0.04677 0.00000 0.12045 0.11907 1.14323 D12 3.11855 0.03840 0.00000 0.10132 0.10151 -3.06312 D13 -1.07024 0.01781 0.00000 0.05834 0.05919 -1.01104 D14 -1.07024 0.01605 0.00000 0.05002 0.04893 -1.02130 D15 1.02416 0.00769 0.00000 0.03089 0.03137 1.05553 D16 3.11855 -0.01290 0.00000 -0.01209 -0.01095 3.10761 D17 3.11855 0.02564 0.00000 0.07014 0.06881 -3.09582 D18 -1.07024 0.01728 0.00000 0.05101 0.05124 -1.01899 D19 1.02416 -0.00331 0.00000 0.00803 0.00893 1.03309 D20 2.99533 0.01229 0.00000 0.03103 0.02817 3.02350 D21 -0.14626 0.02468 0.00000 0.06754 0.06459 -0.08167 D22 0.90094 -0.00554 0.00000 0.00319 0.00529 0.90623 D23 -2.24065 0.00685 0.00000 0.03970 0.04171 -2.19894 D24 -1.19346 0.02089 0.00000 0.05507 0.05596 -1.13750 D25 1.94814 0.03328 0.00000 0.09157 0.09238 2.04051 D26 0.00000 0.00627 0.00000 0.01569 0.01563 0.01563 D27 3.14159 -0.00674 0.00000 -0.01973 -0.01978 3.12181 D28 3.14159 0.01866 0.00000 0.05219 0.05225 -3.08934 D29 0.00000 0.00565 0.00000 0.01678 0.01684 0.01684 Item Value Threshold Converged? Maximum Force 0.118185 0.000450 NO RMS Force 0.028752 0.000300 NO Maximum Displacement 1.146821 0.001800 NO RMS Displacement 0.314686 0.001200 NO Predicted change in Energy=-7.731767D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.438490 -0.362674 -1.885391 2 6 0 1.373496 -0.609131 -0.682583 3 1 0 -0.095966 -1.172649 -2.325767 4 6 0 1.070201 -1.925790 0.085407 5 1 0 2.403777 -0.629538 -0.989351 6 1 0 1.212378 0.221643 -0.020088 7 6 0 1.288242 -3.289247 -0.638231 8 1 0 1.710930 -1.978843 0.947858 9 1 0 0.044980 -1.848915 0.402684 10 1 0 1.172154 -4.161598 -0.027277 11 6 0 0.276880 0.872727 -2.375693 12 1 0 -0.378007 1.043383 -3.205923 13 1 0 0.802573 1.699890 -1.942803 14 6 0 1.638938 -3.501784 -1.915643 15 1 0 1.824759 -2.704724 -2.591152 16 1 0 1.767831 -4.507705 -2.261414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543284 0.000000 3 H 1.065661 2.275286 0.000000 4 C 2.593537 1.554151 2.782252 0.000000 5 H 2.176340 1.075175 2.886120 2.147975 0.000000 6 H 2.102305 1.074730 2.995325 2.154718 1.755965 7 C 3.292767 2.681838 3.040362 1.558913 2.905469 8 H 3.501200 2.155993 3.825107 1.075718 2.460374 9 H 2.756637 2.116559 2.814543 1.075943 2.998093 10 H 4.292164 3.618008 3.978065 2.240966 3.862373 11 C 1.338929 2.503017 2.079680 3.810258 2.949989 12 H 2.094628 3.487952 2.401045 4.663276 3.930671 13 H 2.095239 2.691781 3.034059 4.163029 2.983146 14 C 3.360952 3.155683 2.933081 2.609869 3.113324 15 H 2.811590 2.870154 2.471208 2.887917 2.684664 16 H 4.369190 4.224581 3.821057 3.558165 4.130708 6 7 8 9 10 6 H 0.000000 7 C 3.565699 0.000000 8 H 2.455119 2.100358 0.000000 9 H 2.414283 2.168816 1.757693 0.000000 10 H 4.383431 1.071325 2.450630 2.608427 0.000000 11 C 2.616857 4.622083 4.608030 3.896216 5.626811 12 H 3.654329 5.304819 5.545394 4.643958 6.292743 13 H 2.459672 5.179698 4.765932 4.320796 6.177610 14 C 4.199880 1.341618 3.244097 3.263023 2.054061 15 H 3.943223 2.107942 3.614478 3.586514 3.020237 16 H 5.262966 2.085514 4.086295 4.139420 2.337946 11 12 13 14 15 11 C 0.000000 12 H 1.071112 0.000000 13 H 1.071422 1.849389 0.000000 14 C 4.604693 5.137259 5.268553 0.000000 15 H 3.903909 4.390720 4.567914 1.061201 0.000000 16 H 5.584357 6.025885 6.290268 1.071470 1.833769 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.334009 -0.351778 -0.249047 2 6 0 0.561794 0.783631 0.455407 3 1 0 0.822020 -1.035412 -0.886342 4 6 0 -0.797648 1.125170 -0.215901 5 1 0 0.375746 0.544877 1.487097 6 1 0 1.201993 1.644816 0.395831 7 6 0 -1.933031 0.056970 -0.207968 8 1 0 -1.228683 1.972804 0.286985 9 1 0 -0.562838 1.390373 -1.231865 10 1 0 -2.881062 0.385945 -0.583136 11 6 0 2.656185 -0.478143 -0.079894 12 1 0 3.191993 -1.262254 -0.575232 13 1 0 3.188312 0.202715 0.553525 14 6 0 -1.879216 -1.205107 0.243921 15 1 0 -1.001277 -1.613209 0.678461 16 1 0 -2.758764 -1.815112 0.195570 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8904088 1.9610202 1.6391652 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 216.3258017846 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.680159233 A.U. after 13 cycles Convg = 0.5516D-08 -V/T = 2.0025 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 0.008408467 0.034221837 0.000278325 2 6 -0.012510219 -0.020011501 -0.014377095 3 1 -0.000389942 -0.007396092 0.000642610 4 6 0.003930013 -0.011295370 -0.016467877 5 1 0.005797465 0.003240446 -0.004652050 6 1 0.004831763 0.002428302 0.007823486 7 6 0.005905612 0.015229725 -0.030569148 8 1 0.000020712 0.004391068 0.009565525 9 1 -0.005934703 -0.006724333 0.007081682 10 1 -0.004398722 0.000844102 0.006822851 11 6 0.001037301 -0.033436765 0.009221199 12 1 0.000463498 0.004588758 -0.001012989 13 1 -0.001289679 0.004448722 -0.002101966 14 6 -0.007553227 0.004527862 0.039081730 15 1 0.000522384 0.004730150 -0.007529048 16 1 0.001159276 0.000213089 -0.003807238 ------------------------------------------------------------------- Cartesian Forces: Max 0.039081730 RMS 0.012156097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.029452820 RMS 0.007510426 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= -2.54D-02 DEPred=-7.73D-02 R= 3.29D-01 Trust test= 3.29D-01 RLast= 3.93D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00293 0.01205 0.01251 Eigenvalues --- 0.02681 0.02681 0.02683 0.02716 0.03464 Eigenvalues --- 0.04197 0.05342 0.05417 0.09307 0.10107 Eigenvalues --- 0.12947 0.13725 0.15902 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16133 0.21867 0.22043 Eigenvalues --- 0.22092 0.27750 0.28493 0.28519 0.36921 Eigenvalues --- 0.36987 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.51830 Eigenvalues --- 0.53850 0.74173 RFO step: Lambda=-7.74385556D-03 EMin= 2.36814619D-03 Quartic linear search produced a step of -0.21162. Iteration 1 RMS(Cart)= 0.09026919 RMS(Int)= 0.00409816 Iteration 2 RMS(Cart)= 0.00471167 RMS(Int)= 0.00026524 Iteration 3 RMS(Cart)= 0.00001371 RMS(Int)= 0.00026499 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026499 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91638 -0.01008 -0.00131 -0.02339 -0.02471 2.89168 R2 2.01381 0.00555 0.00174 0.00638 0.00811 2.02192 R3 2.53021 -0.02477 0.00651 -0.05579 -0.04928 2.48092 R4 2.93692 -0.00679 -0.00566 -0.00207 -0.00773 2.92919 R5 2.03179 0.00682 -0.00207 0.02033 0.01826 2.05004 R6 2.03095 0.00598 -0.00189 0.01804 0.01615 2.04709 R7 2.94592 -0.02481 -0.00756 -0.04518 -0.05274 2.89318 R8 2.03281 0.00746 -0.00229 0.02231 0.02002 2.05284 R9 2.03324 0.00726 -0.00238 0.02216 0.01978 2.05302 R10 2.02451 0.00368 -0.00053 0.00922 0.00869 2.03320 R11 2.53529 -0.02945 0.00543 -0.05924 -0.05380 2.48149 R12 2.02411 0.00123 -0.00044 0.00388 0.00344 2.02755 R13 2.02469 0.00195 -0.00057 0.00575 0.00518 2.02987 R14 2.00538 0.00844 0.00352 0.00707 0.01059 2.01597 R15 2.02479 0.00117 -0.00059 0.00418 0.00359 2.02837 A1 2.09965 -0.01036 -0.00111 -0.03929 -0.04048 2.05918 A2 2.10120 0.01082 -0.00144 0.04155 0.04003 2.14123 A3 2.08224 -0.00046 0.00257 -0.00199 0.00051 2.08275 A4 1.98471 -0.00418 -0.01568 0.03001 0.01437 1.99907 A5 1.94037 -0.00226 -0.00629 -0.01451 -0.02060 1.91977 A6 1.84020 0.00616 0.01490 0.01104 0.02583 1.86604 A7 1.88800 0.00535 0.00479 0.00288 0.00815 1.89616 A8 1.89760 -0.00307 0.00276 -0.01879 -0.01651 1.88109 A9 1.91156 -0.00220 -0.00020 -0.01228 -0.01239 1.89917 A10 2.07635 -0.01963 -0.03507 0.02787 -0.00720 2.06914 A11 1.89835 0.00230 0.00260 -0.00167 0.00047 1.89883 A12 1.84537 0.01216 0.01381 0.01385 0.02817 1.87354 A13 1.81906 0.00992 0.01938 -0.00278 0.01669 1.83575 A14 1.90991 0.00080 0.00015 -0.02263 -0.02236 1.88754 A15 1.91203 -0.00576 -0.00030 -0.01868 -0.01854 1.89349 A16 2.01784 -0.00413 0.01620 -0.06667 -0.05066 1.96719 A17 2.23584 -0.00551 -0.02993 0.06330 0.03318 2.26902 A18 2.02898 0.00965 0.01384 0.00434 0.01799 2.04697 A19 2.09976 0.00298 -0.00114 0.01689 0.01576 2.11552 A20 2.10036 0.00326 -0.00126 0.01853 0.01727 2.11763 A21 2.08306 -0.00623 0.00240 -0.03542 -0.03302 2.05004 A22 2.13279 0.00070 -0.00812 0.02427 0.01595 2.14874 A23 2.07995 0.00353 0.00306 0.00921 0.01207 2.09202 A24 2.06992 -0.00419 0.00518 -0.03249 -0.02750 2.04242 D1 -0.35744 -0.00184 -0.00085 -0.06801 -0.06830 -0.42574 D2 1.77848 0.00040 -0.00964 -0.05321 -0.06293 1.71555 D3 -2.43465 0.00022 -0.00449 -0.06897 -0.07361 -2.50826 D4 2.76916 -0.00155 0.00232 -0.04741 -0.04474 2.72443 D5 -1.37810 0.00069 -0.00647 -0.03261 -0.03937 -1.41747 D6 0.69196 0.00051 -0.00132 -0.04836 -0.05005 0.64191 D7 -3.13363 -0.00036 -0.00168 -0.01594 -0.01778 3.13177 D8 0.00996 -0.00039 -0.00211 -0.01689 -0.01916 -0.00919 D9 -0.00688 -0.00015 0.00145 0.00413 0.00574 -0.00114 D10 3.13672 -0.00019 0.00103 0.00318 0.00437 3.14109 D11 1.14323 -0.00219 -0.02520 -0.05910 -0.08398 1.05925 D12 -3.06312 -0.00068 -0.02148 -0.04482 -0.06629 -3.12941 D13 -1.01104 0.00020 -0.01253 -0.06009 -0.07268 -1.08373 D14 -1.02130 -0.00039 -0.01036 -0.06329 -0.07346 -1.09476 D15 1.05553 0.00112 -0.00664 -0.04900 -0.05577 0.99976 D16 3.10761 0.00200 0.00232 -0.06427 -0.06216 3.04545 D17 -3.09582 0.00092 -0.01456 -0.03968 -0.05405 3.13331 D18 -1.01899 0.00244 -0.01084 -0.02539 -0.03636 -1.05535 D19 1.03309 0.00331 -0.00189 -0.04067 -0.04275 0.99034 D20 3.02350 -0.00029 -0.00596 -0.01355 -0.01922 3.00428 D21 -0.08167 -0.00060 -0.01367 -0.04735 -0.06016 -0.14183 D22 0.90623 0.00118 -0.00112 -0.02679 -0.02863 0.87760 D23 -2.19894 0.00087 -0.00883 -0.06060 -0.06958 -2.26852 D24 -1.13750 0.00225 -0.01184 0.00683 -0.00544 -1.14294 D25 2.04051 0.00194 -0.01955 -0.02697 -0.04638 1.99413 D26 0.01563 -0.00130 -0.00331 -0.01730 -0.02019 -0.00456 D27 3.12181 -0.00003 0.00419 0.01510 0.01970 3.14151 D28 -3.08934 -0.00136 -0.01106 -0.05003 -0.06150 3.13234 D29 0.01684 -0.00009 -0.00356 -0.01764 -0.02161 -0.00478 Item Value Threshold Converged? Maximum Force 0.029453 0.000450 NO RMS Force 0.007510 0.000300 NO Maximum Displacement 0.387101 0.001800 NO RMS Displacement 0.091467 0.001200 NO Predicted change in Energy=-1.878862D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.520985 -0.370266 -1.897764 2 6 0 1.381609 -0.600811 -0.653691 3 1 0 0.108879 -1.226862 -2.388899 4 6 0 1.092478 -1.928559 0.092084 5 1 0 2.432960 -0.574414 -0.919841 6 1 0 1.173482 0.214113 0.029001 7 6 0 1.297184 -3.248100 -0.656836 8 1 0 1.741941 -1.990713 0.960653 9 1 0 0.062120 -1.890056 0.434383 10 1 0 1.201352 -4.107953 -0.017240 11 6 0 0.281735 0.826114 -2.382538 12 1 0 -0.318124 0.959892 -3.262002 13 1 0 0.678893 1.707892 -1.915034 14 6 0 1.559013 -3.467278 -1.924811 15 1 0 1.664775 -2.684491 -2.641842 16 1 0 1.672376 -4.473462 -2.280990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530210 0.000000 3 H 1.069954 2.241145 0.000000 4 C 2.591211 1.550062 2.759551 0.000000 5 H 2.157233 1.084837 2.825804 2.157451 0.000000 6 H 2.116523 1.083275 3.009323 2.145131 1.763054 7 C 3.228670 2.648637 2.915049 1.531004 2.916805 8 H 3.505300 2.160503 3.803926 1.086314 2.453501 9 H 2.821210 2.141754 2.900505 1.086410 3.030794 10 H 4.239053 3.568979 3.888309 2.184848 3.849343 11 C 1.312849 2.496948 2.060250 3.790684 2.954443 12 H 2.081963 3.482553 2.393018 4.645733 3.925337 13 H 2.084220 2.723032 3.026919 4.174129 3.045666 14 C 3.266454 3.140677 2.708825 2.579375 3.184715 15 H 2.686549 2.893900 2.146969 2.893667 2.829810 16 H 4.278876 4.210709 3.605077 3.527646 4.199260 6 7 8 9 10 6 H 0.000000 7 C 3.531656 0.000000 8 H 2.460158 2.096450 0.000000 9 H 2.413915 2.135515 1.763204 0.000000 10 H 4.322403 1.075925 2.393996 2.533945 0.000000 11 C 2.642967 4.539648 4.609083 3.919292 5.548454 12 H 3.689413 5.206083 5.548040 4.682953 6.206475 13 H 2.501053 5.150456 4.804095 4.341129 6.139921 14 C 4.185529 1.313146 3.246476 3.208444 2.043823 15 H 3.971987 2.095955 3.669503 3.558481 3.021513 16 H 5.249601 2.068853 4.083764 4.079234 2.340944 11 12 13 14 15 11 C 0.000000 12 H 1.072932 0.000000 13 H 1.074163 1.835175 0.000000 14 C 4.502685 4.991148 5.249485 0.000000 15 H 3.782114 4.194999 4.559961 1.066806 0.000000 16 H 5.479936 5.869055 6.271369 1.073369 1.825017 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.309220 -0.355861 -0.179660 2 6 0 0.556854 0.830226 0.427534 3 1 0 0.737622 -1.112135 -0.675772 4 6 0 -0.819951 1.120330 -0.222804 5 1 0 0.411679 0.672308 1.490952 6 1 0 1.180310 1.704748 0.286114 7 6 0 -1.896021 0.032357 -0.174203 8 1 0 -1.264122 1.981860 0.267663 9 1 0 -0.639711 1.371729 -1.264244 10 1 0 -2.851346 0.376790 -0.529639 11 6 0 2.614016 -0.480735 -0.105586 12 1 0 3.116635 -1.327188 -0.532288 13 1 0 3.219017 0.259316 0.384438 14 6 0 -1.815966 -1.217045 0.221954 15 1 0 -0.913849 -1.657234 0.583191 16 1 0 -2.685145 -1.845826 0.186166 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8381321 2.0413607 1.6743504 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 218.2376282312 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.683431642 A.U. after 12 cycles Convg = 0.3087D-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 0.003904338 -0.001533480 0.006903178 2 6 -0.003209119 -0.008688343 -0.006558679 3 1 -0.000987673 -0.002220840 0.001095901 4 6 0.000023753 -0.003560083 -0.008401948 5 1 0.000144164 0.001174134 -0.001008591 6 1 0.004693669 0.000315100 0.001936855 7 6 -0.003470381 0.005824907 0.006094796 8 1 -0.003225073 0.004252184 0.002548769 9 1 0.000615582 -0.002955257 0.003525055 10 1 -0.000844360 -0.000089630 0.002092909 11 6 -0.001565370 0.001655879 -0.001403785 12 1 0.000280887 0.002161163 -0.000160769 13 1 -0.001036053 0.001934795 -0.001267139 14 6 0.001419972 -0.000323035 -0.000382588 15 1 0.002620199 0.001420562 -0.002898337 16 1 0.000635462 0.000631944 -0.002115627 ------------------------------------------------------------------- Cartesian Forces: Max 0.008688343 RMS 0.003229595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007750804 RMS 0.002594332 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= -3.27D-03 DEPred=-1.88D-03 R= 1.74D+00 SS= 1.41D+00 RLast= 3.12D-01 DXNew= 5.0454D-01 9.3497D-01 Trust test= 1.74D+00 RLast= 3.12D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00237 0.00310 0.01235 0.01302 Eigenvalues --- 0.02678 0.02681 0.02681 0.02780 0.03468 Eigenvalues --- 0.04057 0.05297 0.05343 0.09443 0.10189 Eigenvalues --- 0.13094 0.13281 0.15115 0.16000 0.16000 Eigenvalues --- 0.16000 0.16076 0.16135 0.21499 0.22049 Eigenvalues --- 0.22097 0.27332 0.28457 0.28595 0.36614 Eigenvalues --- 0.37014 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37327 0.46653 Eigenvalues --- 0.53978 0.75405 RFO step: Lambda=-9.77435146D-03 EMin= 2.34546828D-03 Quartic linear search produced a step of -0.12828. Iteration 1 RMS(Cart)= 0.22303996 RMS(Int)= 0.02047962 Iteration 2 RMS(Cart)= 0.03308810 RMS(Int)= 0.00062322 Iteration 3 RMS(Cart)= 0.00055063 RMS(Int)= 0.00054828 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00054828 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89168 -0.00424 0.00317 -0.02664 -0.02347 2.86820 R2 2.02192 0.00166 -0.00104 0.01198 0.01094 2.03286 R3 2.48092 0.00671 0.00632 0.01284 0.01916 2.50008 R4 2.92919 -0.00382 0.00099 -0.03096 -0.02997 2.89923 R5 2.05004 0.00042 -0.00234 0.00189 -0.00046 2.04959 R6 2.04709 0.00056 -0.00207 0.00200 -0.00008 2.04702 R7 2.89318 -0.00775 0.00677 -0.06532 -0.05855 2.83462 R8 2.05284 -0.00013 -0.00257 0.00048 -0.00209 2.05074 R9 2.05302 0.00042 -0.00254 0.00160 -0.00094 2.05208 R10 2.03320 0.00139 -0.00112 0.00528 0.00416 2.03737 R11 2.48149 0.00585 0.00690 0.00666 0.01356 2.49505 R12 2.02755 0.00024 -0.00044 0.00064 0.00020 2.02775 R13 2.02987 0.00065 -0.00066 0.00199 0.00133 2.03120 R14 2.01597 0.00325 -0.00136 0.02194 0.02058 2.03655 R15 2.02837 0.00018 -0.00046 0.00012 -0.00034 2.02803 A1 2.05918 -0.00323 0.00519 -0.03346 -0.02837 2.03081 A2 2.14123 0.00315 -0.00514 0.02395 0.01871 2.15994 A3 2.08275 0.00009 -0.00006 0.00969 0.00952 2.09227 A4 1.99907 -0.00224 -0.00184 -0.04130 -0.04291 1.95617 A5 1.91977 0.00114 0.00264 -0.00276 0.00013 1.91990 A6 1.86604 0.00118 -0.00331 0.04547 0.04207 1.90811 A7 1.89616 0.00156 -0.00105 0.03418 0.03316 1.92932 A8 1.88109 -0.00003 0.00212 -0.00880 -0.00624 1.87485 A9 1.89917 -0.00172 0.00159 -0.02774 -0.02619 1.87298 A10 2.06914 -0.00716 0.00092 -0.11973 -0.11772 1.95142 A11 1.89883 0.00042 -0.00006 -0.00136 -0.00036 1.89846 A12 1.87354 0.00391 -0.00361 0.07589 0.07284 1.94638 A13 1.83575 0.00378 -0.00214 0.07157 0.06836 1.90411 A14 1.88754 0.00211 0.00287 0.01648 0.02095 1.90850 A15 1.89349 -0.00313 0.00238 -0.04305 -0.04160 1.85189 A16 1.96719 0.00029 0.00650 0.02345 0.02959 1.99678 A17 2.26902 -0.00411 -0.00426 -0.08533 -0.08996 2.17906 A18 2.04697 0.00382 -0.00231 0.06205 0.05933 2.10630 A19 2.11552 0.00128 -0.00202 0.01010 0.00807 2.12359 A20 2.11763 0.00183 -0.00222 0.01357 0.01136 2.12899 A21 2.05004 -0.00311 0.00424 -0.02367 -0.01943 2.03061 A22 2.14874 0.00056 -0.00205 -0.01195 -0.01417 2.13457 A23 2.09202 0.00203 -0.00155 0.02382 0.02210 2.11411 A24 2.04242 -0.00259 0.00353 -0.01174 -0.00839 2.03403 D1 -0.42574 -0.00021 0.00876 0.01392 0.02222 -0.40353 D2 1.71555 0.00111 0.00807 0.02685 0.03485 1.75039 D3 -2.50826 0.00035 0.00944 0.01838 0.02797 -2.48029 D4 2.72443 -0.00089 0.00574 -0.01133 -0.00580 2.71863 D5 -1.41747 0.00043 0.00505 0.00159 0.00683 -1.41064 D6 0.64191 -0.00033 0.00642 -0.00687 -0.00004 0.64187 D7 3.13177 0.00018 0.00228 0.00666 0.00913 3.14090 D8 -0.00919 0.00011 0.00246 0.00384 0.00649 -0.00271 D9 -0.00114 -0.00049 -0.00074 -0.01872 -0.01964 -0.02078 D10 3.14109 -0.00056 -0.00056 -0.02154 -0.02229 3.11880 D11 1.05925 0.00261 0.01077 0.17394 0.18341 1.24266 D12 -3.12941 0.00297 0.00850 0.18406 0.19280 -2.93662 D13 -1.08373 0.00163 0.00932 0.17377 0.18353 -0.90020 D14 -1.09476 0.00150 0.00942 0.18037 0.18880 -0.90596 D15 0.99976 0.00186 0.00715 0.19049 0.19819 1.19795 D16 3.04545 0.00051 0.00797 0.18021 0.18892 -3.04882 D17 3.13331 0.00271 0.00693 0.19964 0.20560 -2.94428 D18 -1.05535 0.00306 0.00466 0.20976 0.21498 -0.84037 D19 0.99034 0.00172 0.00548 0.19947 0.20571 1.19605 D20 3.00428 0.00029 0.00246 0.13507 0.13669 3.14097 D21 -0.14183 0.00160 0.00772 0.18394 0.19028 0.04846 D22 0.87760 0.00138 0.00367 0.15766 0.16277 1.04036 D23 -2.26852 0.00269 0.00893 0.20654 0.21636 -2.05215 D24 -1.14294 0.00213 0.00070 0.16409 0.16500 -0.97794 D25 1.99413 0.00344 0.00595 0.21297 0.21859 2.21273 D26 -0.00456 0.00107 0.00259 0.00252 0.00474 0.00017 D27 3.14151 -0.00089 -0.00253 -0.03102 -0.03391 3.10759 D28 3.13234 0.00243 0.00789 0.05314 0.06140 -3.08945 D29 -0.00478 0.00047 0.00277 0.01960 0.02275 0.01797 Item Value Threshold Converged? Maximum Force 0.007751 0.000450 NO RMS Force 0.002594 0.000300 NO Maximum Displacement 0.669338 0.001800 NO RMS Displacement 0.222387 0.001200 NO Predicted change in Energy=-7.875189D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.426839 -0.431411 -1.837361 2 6 0 1.423216 -0.709425 -0.726677 3 1 0 -0.171183 -1.264573 -2.162070 4 6 0 1.028353 -1.933864 0.109157 5 1 0 2.416643 -0.837005 -1.142818 6 1 0 1.460846 0.141581 -0.057520 7 6 0 1.209037 -3.211967 -0.654952 8 1 0 1.646849 -1.962548 1.000399 9 1 0 0.001950 -1.864598 0.456878 10 1 0 0.943788 -4.100824 -0.105463 11 6 0 0.254007 0.758590 -2.389017 12 1 0 -0.460479 0.917457 -3.173669 13 1 0 0.818177 1.618403 -2.076337 14 6 0 1.701313 -3.297207 -1.877101 15 1 0 2.018973 -2.429561 -2.431822 16 1 0 1.833328 -4.248001 -2.356995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517788 0.000000 3 H 1.075744 2.216000 0.000000 4 C 2.531426 1.534205 2.654301 0.000000 5 H 2.146210 1.084595 2.813989 2.167462 0.000000 6 H 2.136662 1.083235 3.011631 2.126571 1.746153 7 C 3.121124 2.512714 2.822899 1.500019 2.708647 8 H 3.447563 2.145488 3.713977 1.085206 2.540238 9 H 2.738264 2.180647 2.692377 1.085915 3.073388 10 H 4.090391 3.480997 3.676562 2.179203 3.727991 11 C 1.322988 2.507088 2.079779 3.753637 2.962419 12 H 2.095829 3.490391 2.422454 4.596042 3.934505 13 H 2.100475 2.757978 3.049219 4.176023 3.074994 14 C 3.136662 2.845598 2.778317 2.501359 2.665231 15 H 2.623143 2.494256 2.495345 2.771934 2.087081 16 H 4.100559 3.917608 3.599570 3.476366 3.667339 6 7 8 9 10 6 H 0.000000 7 C 3.415643 0.000000 8 H 2.362446 2.119650 0.000000 9 H 2.533325 2.123353 1.735138 0.000000 10 H 4.274067 1.078128 2.507877 2.490781 0.000000 11 C 2.696856 4.436709 4.564290 3.878629 5.413346 12 H 3.742173 5.116968 5.491640 4.597232 6.047230 13 H 2.582566 5.050306 4.793351 4.383458 6.050593 14 C 3.897943 1.320322 3.172426 3.222989 2.087665 15 H 3.543951 2.103669 3.483779 3.568214 3.059589 16 H 4.969382 2.088074 4.065730 4.117333 2.425353 11 12 13 14 15 11 C 0.000000 12 H 1.073037 0.000000 13 H 1.074865 1.824945 0.000000 14 C 4.336616 4.910990 4.998284 0.000000 15 H 3.644344 4.230904 4.237251 1.077697 0.000000 16 H 5.249879 5.710557 5.960202 1.073190 1.829423 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.276934 -0.256161 -0.279090 2 6 0 0.430953 0.707040 0.533461 3 1 0 0.761631 -0.826318 -1.031825 4 6 0 -0.850673 1.113505 -0.205462 5 1 0 0.192361 0.269459 1.496759 6 1 0 0.997491 1.610978 0.721423 7 6 0 -1.834949 -0.016176 -0.276710 8 1 0 -1.305625 1.948357 0.317713 9 1 0 -0.636353 1.467812 -1.209327 10 1 0 -2.753112 0.224510 -0.787992 11 6 0 2.582119 -0.402542 -0.119841 12 1 0 3.147961 -1.094854 -0.713083 13 1 0 3.134074 0.164719 0.607412 14 6 0 -1.661638 -1.203722 0.273696 15 1 0 -0.774489 -1.456212 0.831054 16 1 0 -2.420419 -1.960112 0.211547 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0009996 2.1384341 1.8082453 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 221.6355033600 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.685455011 A.U. after 13 cycles Convg = 0.4307D-08 -V/T = 2.0016 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 -0.003101829 0.011959737 -0.002085516 2 6 -0.007769519 0.008369945 0.005663450 3 1 0.001626289 0.001066058 -0.000634671 4 6 0.005565932 0.000936899 -0.002058837 5 1 -0.000071762 -0.001379679 0.002916155 6 1 0.001109039 0.003736871 -0.002290315 7 6 0.004549737 -0.007348160 -0.001811784 8 1 0.001273316 -0.001747613 0.001306229 9 1 -0.000966785 0.003604185 -0.002125560 10 1 -0.001114724 -0.001044675 -0.004689691 11 6 0.000226637 -0.008265474 0.002880850 12 1 -0.000338728 0.000099481 -0.000075097 13 1 0.000368878 -0.000066002 -0.000206957 14 6 0.001856691 -0.003723761 0.003459617 15 1 -0.002961139 -0.006330023 0.000431183 16 1 -0.000252030 0.000132211 -0.000679056 ------------------------------------------------------------------- Cartesian Forces: Max 0.011959737 RMS 0.003746095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.027992576 RMS 0.005763872 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.02D-03 DEPred=-7.88D-03 R= 2.57D-01 Trust test= 2.57D-01 RLast= 7.81D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00233 0.00237 0.00838 0.01260 0.01653 Eigenvalues --- 0.02680 0.02681 0.02683 0.03001 0.03955 Eigenvalues --- 0.04833 0.05030 0.05335 0.09107 0.09269 Eigenvalues --- 0.12607 0.13073 0.14533 0.16000 0.16000 Eigenvalues --- 0.16017 0.16105 0.16258 0.21224 0.21979 Eigenvalues --- 0.22520 0.27503 0.28467 0.28854 0.36844 Eigenvalues --- 0.36980 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37270 0.37374 0.52508 Eigenvalues --- 0.55142 0.80157 RFO step: Lambda=-2.78023018D-03 EMin= 2.33312390D-03 Quartic linear search produced a step of -0.35819. Iteration 1 RMS(Cart)= 0.09013858 RMS(Int)= 0.00307226 Iteration 2 RMS(Cart)= 0.00390417 RMS(Int)= 0.00031915 Iteration 3 RMS(Cart)= 0.00000551 RMS(Int)= 0.00031911 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031911 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86820 0.00177 0.00841 -0.00233 0.00608 2.87428 R2 2.03286 -0.00154 -0.00392 0.00103 -0.00289 2.02998 R3 2.50008 -0.00852 -0.00686 0.00112 -0.00574 2.49435 R4 2.89923 0.00698 0.01073 0.00323 0.01396 2.91319 R5 2.04959 -0.00102 0.00016 -0.00390 -0.00374 2.04585 R6 2.04702 0.00156 0.00003 0.00062 0.00064 2.04766 R7 2.83462 0.01753 0.02097 0.01873 0.03971 2.87433 R8 2.05074 0.00184 0.00075 0.00012 0.00087 2.05162 R9 2.05208 0.00046 0.00034 -0.00186 -0.00153 2.05055 R10 2.03737 -0.00125 -0.00149 -0.00168 -0.00317 2.03420 R11 2.49505 -0.00284 -0.00486 0.00576 0.00091 2.49595 R12 2.02775 0.00030 -0.00007 0.00010 0.00003 2.02778 R13 2.03120 0.00008 -0.00048 -0.00010 -0.00058 2.03062 R14 2.03655 -0.00619 -0.00737 -0.00306 -0.01043 2.02612 R15 2.02803 0.00016 0.00012 -0.00036 -0.00024 2.02780 A1 2.03081 -0.00069 0.01016 -0.00894 0.00108 2.03189 A2 2.15994 0.00199 -0.00670 0.00781 0.00097 2.16092 A3 2.09227 -0.00129 -0.00341 0.00155 -0.00200 2.09027 A4 1.95617 0.00439 0.01537 -0.01177 0.00328 1.95944 A5 1.91990 0.00161 -0.00005 -0.00730 -0.00761 1.91230 A6 1.90811 -0.00439 -0.01507 0.01939 0.00405 1.91216 A7 1.92932 -0.00434 -0.01188 -0.01307 -0.02495 1.90437 A8 1.87485 0.00274 0.00223 0.02604 0.02807 1.90292 A9 1.87298 -0.00023 0.00938 -0.01211 -0.00249 1.87049 A10 1.95142 0.02799 0.04217 0.01993 0.06169 2.01311 A11 1.89846 -0.00485 0.00013 0.00018 -0.00076 1.89770 A12 1.94638 -0.01248 -0.02609 -0.01852 -0.04446 1.90192 A13 1.90411 -0.01034 -0.02449 0.01825 -0.00665 1.89746 A14 1.90850 -0.00632 -0.00750 -0.01340 -0.02072 1.88778 A15 1.85189 0.00462 0.01490 -0.00689 0.00809 1.85998 A16 1.99678 -0.00440 -0.01060 0.01616 0.00481 2.00158 A17 2.17906 0.01693 0.03222 -0.00300 0.02848 2.20754 A18 2.10630 -0.01248 -0.02125 -0.01063 -0.03261 2.07369 A19 2.12359 0.00007 -0.00289 0.00080 -0.00210 2.12150 A20 2.12899 -0.00011 -0.00407 0.00089 -0.00318 2.12581 A21 2.03061 0.00004 0.00696 -0.00168 0.00528 2.03588 A22 2.13457 0.00322 0.00508 -0.00006 0.00441 2.13898 A23 2.11411 -0.00105 -0.00791 0.00531 -0.00321 2.11090 A24 2.03403 -0.00211 0.00300 -0.00367 -0.00128 2.03276 D1 -0.40353 0.00109 -0.00796 -0.08275 -0.09057 -0.49410 D2 1.75039 -0.00024 -0.01248 -0.11317 -0.12564 1.62475 D3 -2.48029 -0.00219 -0.01002 -0.12064 -0.13073 -2.61101 D4 2.71863 0.00157 0.00208 -0.05733 -0.05517 2.66346 D5 -1.41064 0.00024 -0.00245 -0.08775 -0.09024 -1.50087 D6 0.64187 -0.00171 0.00002 -0.09521 -0.09532 0.54654 D7 3.14090 -0.00007 -0.00327 -0.01227 -0.01559 3.12531 D8 -0.00271 0.00011 -0.00232 -0.01152 -0.01388 -0.01659 D9 -0.02078 0.00043 0.00704 0.01389 0.02097 0.00019 D10 3.11880 0.00061 0.00798 0.01465 0.02268 3.14147 D11 1.24266 0.00190 -0.06570 0.03332 -0.03229 1.21037 D12 -2.93662 0.00343 -0.06906 0.06879 -0.00031 -2.93692 D13 -0.90020 -0.00112 -0.06574 0.04977 -0.01591 -0.91611 D14 -0.90596 -0.00015 -0.06763 0.06065 -0.00706 -0.91302 D15 1.19795 0.00138 -0.07099 0.09612 0.02492 1.22287 D16 -3.04882 -0.00316 -0.06767 0.07710 0.00932 -3.03950 D17 -2.94428 0.00089 -0.07364 0.06716 -0.00633 -2.95061 D18 -0.84037 0.00242 -0.07700 0.10263 0.02565 -0.81472 D19 1.19605 -0.00212 -0.07368 0.08361 0.01005 1.20610 D20 3.14097 0.00290 -0.04896 0.13740 0.08921 -3.05300 D21 0.04846 0.00207 -0.06816 0.07845 0.01054 0.05900 D22 1.04036 -0.00194 -0.05830 0.11234 0.05380 1.09416 D23 -2.05215 -0.00277 -0.07750 0.05339 -0.02487 -2.07703 D24 -0.97794 0.00178 -0.05910 0.11785 0.05900 -0.91894 D25 2.21273 0.00095 -0.07830 0.05889 -0.01967 2.19306 D26 0.00017 -0.00114 -0.00170 -0.01749 -0.01957 -0.01939 D27 3.10759 0.00104 0.01215 0.03974 0.05150 -3.12410 D28 -3.08945 -0.00229 -0.02199 -0.08064 -0.10223 3.09150 D29 0.01797 -0.00012 -0.00815 -0.02340 -0.03117 -0.01320 Item Value Threshold Converged? Maximum Force 0.027993 0.000450 NO RMS Force 0.005764 0.000300 NO Maximum Displacement 0.287121 0.001800 NO RMS Displacement 0.089390 0.001200 NO Predicted change in Energy=-2.901740D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.451226 -0.392910 -1.856241 2 6 0 1.430984 -0.660414 -0.724002 3 1 0 -0.046716 -1.250141 -2.269947 4 6 0 1.059195 -1.918805 0.085156 5 1 0 2.428100 -0.780658 -1.128180 6 1 0 1.456843 0.193424 -0.057347 7 6 0 1.233160 -3.239664 -0.648738 8 1 0 1.658900 -1.941326 0.989877 9 1 0 0.024198 -1.841571 0.401810 10 1 0 0.890453 -4.103903 -0.106158 11 6 0 0.207682 0.807302 -2.348629 12 1 0 -0.480814 0.952784 -3.158724 13 1 0 0.687152 1.686844 -1.959796 14 6 0 1.722169 -3.404030 -1.864621 15 1 0 2.038509 -2.581499 -2.475309 16 1 0 1.790618 -4.380386 -2.304519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521003 0.000000 3 H 1.074218 2.218405 0.000000 4 C 2.543030 1.541593 2.686384 0.000000 5 H 2.142067 1.082616 2.765639 2.154405 0.000000 6 H 2.142679 1.083576 3.039764 2.154052 1.743232 7 C 3.189591 2.587920 2.867857 1.521030 2.775690 8 H 3.457811 2.151758 3.743436 1.085668 2.534755 9 H 2.716572 2.154444 2.737353 1.085105 3.040584 10 H 4.126400 3.539988 3.701921 2.199938 3.801689 11 C 1.319951 2.508002 2.074605 3.752338 2.990212 12 H 2.091902 3.490738 2.414798 4.597870 3.948381 13 H 2.095653 2.755012 3.043130 4.161844 3.132259 14 C 3.268365 2.985503 2.816466 2.539106 2.814740 15 H 2.773560 2.669593 2.482509 2.820319 2.282447 16 H 4.230235 4.057778 3.629796 3.507835 3.840338 6 7 8 9 10 6 H 0.000000 7 C 3.490827 0.000000 8 H 2.386349 2.133541 0.000000 9 H 2.530712 2.126007 1.740123 0.000000 10 H 4.334766 1.076453 2.543333 2.475192 0.000000 11 C 2.680899 4.507679 4.561427 3.822971 5.441947 12 H 3.734927 5.178259 5.492280 4.554213 6.063713 13 H 2.538117 5.127132 4.775822 4.297255 6.083589 14 C 4.034639 1.320801 3.208062 3.234361 2.067309 15 H 3.726268 2.101934 3.544212 3.589255 3.041154 16 H 5.106948 2.086532 4.101147 4.109749 2.391554 11 12 13 14 15 11 C 0.000000 12 H 1.073054 0.000000 13 H 1.074559 1.827681 0.000000 14 C 4.501473 5.050710 5.195894 0.000000 15 H 3.853823 4.393769 4.506736 1.072179 0.000000 16 H 5.423996 5.859332 6.176386 1.073064 1.823900 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.304609 -0.313872 -0.235859 2 6 0 0.494187 0.721702 0.528506 3 1 0 0.751639 -0.976557 -0.875402 4 6 0 -0.799468 1.114172 -0.212395 5 1 0 0.238758 0.332809 1.506041 6 1 0 1.095237 1.609694 0.684539 7 6 0 -1.865927 0.031652 -0.278353 8 1 0 -1.222944 1.991687 0.266469 9 1 0 -0.550100 1.405593 -1.227453 10 1 0 -2.728401 0.285789 -0.870217 11 6 0 2.614683 -0.440773 -0.136493 12 1 0 3.148780 -1.194746 -0.682122 13 1 0 3.199904 0.204077 0.493080 14 6 0 -1.808694 -1.162402 0.283320 15 1 0 -0.959367 -1.494700 0.847048 16 1 0 -2.609845 -1.866519 0.165662 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0289223 2.0429656 1.7352164 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 219.5255179422 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.687972766 A.U. after 12 cycles Convg = 0.2873D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001087666 0.007413802 -0.000068103 2 6 -0.003887721 -0.003090276 -0.002998069 3 1 0.000286258 -0.000104148 0.000366841 4 6 0.000660706 -0.001815816 -0.001448248 5 1 0.002370667 -0.000415030 -0.000265937 6 1 -0.000295401 0.000608052 -0.000210933 7 6 0.000088376 0.003298358 -0.004963789 8 1 0.000602910 -0.001522532 0.000801408 9 1 -0.001213620 0.000538755 0.001006593 10 1 0.001486818 0.000143902 0.001173477 11 6 -0.000143426 -0.005308280 0.002088181 12 1 -0.000095733 0.000610433 -0.000123246 13 1 -0.000267234 0.000585596 -0.000239295 14 6 -0.003646498 0.000045107 0.004969195 15 1 0.002005930 -0.000917521 0.000167273 16 1 0.000960300 -0.000070401 -0.000255348 ------------------------------------------------------------------- Cartesian Forces: Max 0.007413802 RMS 0.002163946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004627917 RMS 0.001419191 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.52D-03 DEPred=-2.90D-03 R= 8.68D-01 SS= 1.41D+00 RLast= 3.28D-01 DXNew= 8.4853D-01 9.8265D-01 Trust test= 8.68D-01 RLast= 3.28D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00214 0.00237 0.00848 0.01254 0.01696 Eigenvalues --- 0.02680 0.02681 0.02683 0.03103 0.03783 Eigenvalues --- 0.04809 0.05288 0.05819 0.09146 0.09791 Eigenvalues --- 0.12801 0.13061 0.14840 0.15999 0.16000 Eigenvalues --- 0.16013 0.16104 0.16383 0.21212 0.21975 Eigenvalues --- 0.23035 0.27967 0.28438 0.29804 0.36847 Eigenvalues --- 0.36972 0.37224 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37300 0.37755 0.49529 Eigenvalues --- 0.54417 0.72065 RFO step: Lambda=-1.22431550D-03 EMin= 2.14072055D-03 Quartic linear search produced a step of -0.03480. Iteration 1 RMS(Cart)= 0.09643539 RMS(Int)= 0.00429429 Iteration 2 RMS(Cart)= 0.00665695 RMS(Int)= 0.00019082 Iteration 3 RMS(Cart)= 0.00001675 RMS(Int)= 0.00019018 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87428 -0.00150 -0.00021 -0.00671 -0.00692 2.86736 R2 2.02998 -0.00019 0.00010 -0.00025 -0.00015 2.02983 R3 2.49435 -0.00429 0.00020 -0.00656 -0.00636 2.48799 R4 2.91319 0.00078 -0.00049 0.00303 0.00255 2.91573 R5 2.04585 0.00233 0.00013 0.00520 0.00533 2.05118 R6 2.04766 0.00034 -0.00002 0.00138 0.00135 2.04901 R7 2.87433 -0.00259 -0.00138 -0.00455 -0.00593 2.86840 R8 2.05162 0.00103 -0.00003 0.00278 0.00275 2.05436 R9 2.05055 0.00149 0.00005 0.00365 0.00370 2.05425 R10 2.03420 0.00000 0.00011 0.00002 0.00013 2.03433 R11 2.49595 -0.00463 -0.00003 -0.00574 -0.00577 2.49018 R12 2.02778 0.00024 0.00000 0.00076 0.00076 2.02854 R13 2.03062 0.00027 0.00002 0.00094 0.00096 2.03158 R14 2.02612 -0.00021 0.00036 -0.00130 -0.00093 2.02519 R15 2.02780 0.00023 0.00001 0.00063 0.00064 2.02844 A1 2.03189 -0.00133 -0.00004 -0.00999 -0.01008 2.02181 A2 2.16092 0.00177 -0.00003 0.01078 0.01070 2.17162 A3 2.09027 -0.00043 0.00007 -0.00054 -0.00052 2.08975 A4 1.95944 0.00266 -0.00011 0.01002 0.00987 1.96931 A5 1.91230 0.00036 0.00026 0.00988 0.01010 1.92239 A6 1.91216 -0.00196 -0.00014 -0.01235 -0.01245 1.89971 A7 1.90437 -0.00077 0.00087 -0.00122 -0.00046 1.90391 A8 1.90292 -0.00071 -0.00098 -0.00158 -0.00253 1.90039 A9 1.87049 0.00032 0.00009 -0.00549 -0.00538 1.86511 A10 2.01311 0.00227 -0.00215 0.01647 0.01431 2.02741 A11 1.89770 0.00092 0.00003 0.00424 0.00434 1.90204 A12 1.90192 -0.00136 0.00155 -0.00819 -0.00672 1.89520 A13 1.89746 -0.00261 0.00023 -0.01570 -0.01545 1.88201 A14 1.88778 0.00054 0.00072 0.00539 0.00607 1.89385 A15 1.85998 0.00009 -0.00028 -0.00369 -0.00396 1.85602 A16 2.00158 -0.00225 -0.00017 -0.00759 -0.00845 1.99314 A17 2.20754 0.00328 -0.00099 0.01494 0.01327 2.22081 A18 2.07369 -0.00100 0.00113 -0.00564 -0.00519 2.06850 A19 2.12150 0.00036 0.00007 0.00307 0.00314 2.12463 A20 2.12581 0.00045 0.00011 0.00399 0.00410 2.12990 A21 2.03588 -0.00081 -0.00018 -0.00706 -0.00725 2.02863 A22 2.13898 0.00095 -0.00015 0.00651 0.00579 2.14476 A23 2.11090 0.00013 0.00011 0.00365 0.00319 2.11409 A24 2.03276 -0.00101 0.00004 -0.00825 -0.00878 2.02398 D1 -0.49410 -0.00067 0.00315 -0.15778 -0.15470 -0.64879 D2 1.62475 0.00038 0.00437 -0.14577 -0.14137 1.48339 D3 -2.61101 -0.00017 0.00455 -0.15386 -0.14933 -2.76034 D4 2.66346 -0.00111 0.00192 -0.17592 -0.17403 2.48943 D5 -1.50087 -0.00007 0.00314 -0.16391 -0.16070 -1.66157 D6 0.54654 -0.00062 0.00332 -0.17199 -0.16866 0.37788 D7 3.12531 0.00028 0.00054 0.01084 0.01141 3.13672 D8 -0.01659 0.00013 0.00048 0.00507 0.00558 -0.01100 D9 0.00019 -0.00017 -0.00073 -0.00779 -0.00855 -0.00836 D10 3.14147 -0.00032 -0.00079 -0.01356 -0.01438 3.12710 D11 1.21037 0.00219 0.00112 -0.00445 -0.00333 1.20704 D12 -2.93692 0.00108 0.00001 -0.01018 -0.01015 -2.94707 D13 -0.91611 0.00095 0.00055 -0.01670 -0.01614 -0.93225 D14 -0.91302 0.00051 0.00025 -0.02272 -0.02248 -0.93550 D15 1.22287 -0.00059 -0.00087 -0.02845 -0.02930 1.19357 D16 -3.03950 -0.00073 -0.00032 -0.03497 -0.03529 -3.07479 D17 -2.95061 0.00097 0.00022 -0.01458 -0.01438 -2.96499 D18 -0.81472 -0.00014 -0.00089 -0.02031 -0.02120 -0.83592 D19 1.20610 -0.00028 -0.00035 -0.02683 -0.02719 1.17891 D20 -3.05300 -0.00006 -0.00310 -0.02462 -0.02778 -3.08078 D21 0.05900 0.00142 -0.00037 0.04445 0.04401 0.10301 D22 1.09416 -0.00083 -0.00187 -0.02954 -0.03137 1.06279 D23 -2.07703 0.00065 0.00087 0.03953 0.04042 -2.03661 D24 -0.91894 0.00014 -0.00205 -0.01983 -0.02184 -0.94078 D25 2.19306 0.00162 0.00068 0.04924 0.04995 2.24301 D26 -0.01939 0.00094 0.00068 0.00631 0.00699 -0.01241 D27 -3.12410 -0.00146 -0.00179 -0.05773 -0.05951 3.09958 D28 3.09150 0.00247 0.00356 0.07793 0.08148 -3.11020 D29 -0.01320 0.00006 0.00108 0.01389 0.01498 0.00179 Item Value Threshold Converged? Maximum Force 0.004628 0.000450 NO RMS Force 0.001419 0.000300 NO Maximum Displacement 0.320637 0.001800 NO RMS Displacement 0.095612 0.001200 NO Predicted change in Energy=-7.428517D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.503457 -0.367507 -1.907142 2 6 0 1.462330 -0.659243 -0.767944 3 1 0 0.102069 -1.226008 -2.412749 4 6 0 1.057745 -1.902250 0.051757 5 1 0 2.467765 -0.799333 -1.152195 6 1 0 1.494660 0.200789 -0.108407 7 6 0 1.190849 -3.240479 -0.652103 8 1 0 1.659606 -1.940537 0.956261 9 1 0 0.026732 -1.783477 0.375195 10 1 0 0.845004 -4.079759 -0.073399 11 6 0 0.148833 0.841079 -2.290499 12 1 0 -0.530736 0.997881 -3.106529 13 1 0 0.517478 1.725236 -1.802512 14 6 0 1.711764 -3.467938 -1.840955 15 1 0 2.103064 -2.688403 -2.463625 16 1 0 1.791037 -4.465006 -2.230521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517340 0.000000 3 H 1.074139 2.208375 0.000000 4 C 2.549501 1.542940 2.728445 0.000000 5 H 2.148237 1.085437 2.714326 2.157332 0.000000 6 H 2.130936 1.084292 3.047138 2.153908 1.742605 7 C 3.209610 2.598057 2.888497 1.517890 2.799963 8 H 3.465571 2.157201 3.779776 1.087121 2.530031 9 H 2.727875 2.152118 2.844131 1.087063 3.043041 10 H 4.154525 3.544491 3.764094 2.191454 3.815540 11 C 1.316587 2.508867 2.071227 3.719964 3.060087 12 H 2.091021 3.491039 2.414012 4.572614 4.005047 13 H 2.095404 2.765649 3.042170 4.109605 3.255761 14 C 3.328221 3.017008 2.818566 2.541943 2.857862 15 H 2.873146 2.720913 2.478945 2.835114 2.328398 16 H 4.307195 4.090356 3.657448 3.509163 3.880451 6 7 8 9 10 6 H 0.000000 7 C 3.497174 0.000000 8 H 2.397082 2.120476 0.000000 9 H 2.515153 2.129169 1.740282 0.000000 10 H 4.329708 1.076521 2.509990 2.478652 0.000000 11 C 2.642488 4.519873 4.534454 3.742877 5.441951 12 H 3.704904 5.191508 5.471577 4.491005 6.072475 13 H 2.479680 5.141517 4.727914 4.158643 6.065894 14 C 4.063054 1.317747 3.187490 3.253929 2.061516 15 H 3.776855 2.102032 3.528680 3.631658 3.038382 16 H 5.134282 2.085928 4.067653 4.134383 2.386749 11 12 13 14 15 11 C 0.000000 12 H 1.073455 0.000000 13 H 1.075065 1.824352 0.000000 14 C 4.605699 5.154999 5.328869 0.000000 15 H 4.038097 4.575905 4.736175 1.071685 0.000000 16 H 5.554724 6.000095 6.334369 1.073402 1.818795 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.318661 -0.375892 -0.164620 2 6 0 0.507512 0.681205 0.561260 3 1 0 0.752108 -1.117446 -0.696495 4 6 0 -0.755942 1.105088 -0.216348 5 1 0 0.215919 0.320237 1.542508 6 1 0 1.131323 1.553812 0.719708 7 6 0 -1.856550 0.065230 -0.322870 8 1 0 -1.178710 1.990537 0.251710 9 1 0 -0.462024 1.400601 -1.220336 10 1 0 -2.697344 0.372293 -0.920932 11 6 0 2.634239 -0.425703 -0.177792 12 1 0 3.164798 -1.197028 -0.703025 13 1 0 3.237659 0.304523 0.330558 14 6 0 -1.898310 -1.114644 0.262460 15 1 0 -1.113639 -1.478339 0.895332 16 1 0 -2.747749 -1.760896 0.148430 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1985436 1.9939842 1.7138055 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 219.0737333146 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.688702052 A.U. after 12 cycles Convg = 0.7355D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000176613 -0.000129245 0.001337332 2 6 -0.000200811 -0.000240530 -0.001777461 3 1 0.000313496 0.000015952 -0.000701391 4 6 -0.002791537 -0.000305635 -0.000480494 5 1 0.000281124 -0.000589618 -0.000934447 6 1 0.000383698 -0.000109608 0.000487739 7 6 0.002886435 0.001246871 -0.000501833 8 1 0.000401962 -0.000026344 0.000031030 9 1 -0.000023439 -0.000221639 0.000297698 10 1 -0.001536789 0.000327763 -0.000021716 11 6 -0.000464018 -0.000231371 0.001047740 12 1 0.000105460 -0.000070265 -0.000065518 13 1 0.000127493 -0.000022854 -0.000130661 14 6 0.001573140 -0.000272551 0.002333669 15 1 -0.000453148 0.000630099 -0.000659514 16 1 -0.000779678 -0.000001026 -0.000262173 ------------------------------------------------------------------- Cartesian Forces: Max 0.002886435 RMS 0.000907576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001966361 RMS 0.000574784 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 Update second derivatives using D2CorX and points 5 6 DE= -7.29D-04 DEPred=-7.43D-04 R= 9.82D-01 SS= 1.41D+00 RLast= 4.20D-01 DXNew= 1.4270D+00 1.2593D+00 Trust test= 9.82D-01 RLast= 4.20D-01 DXMaxT set to 1.26D+00 ITU= 1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00120 0.00237 0.01207 0.01416 0.01683 Eigenvalues --- 0.02680 0.02682 0.02751 0.03698 0.03872 Eigenvalues --- 0.04757 0.05293 0.05576 0.09252 0.09919 Eigenvalues --- 0.12808 0.13111 0.14701 0.15999 0.16000 Eigenvalues --- 0.16031 0.16105 0.16331 0.21253 0.22245 Eigenvalues --- 0.23057 0.27249 0.28421 0.29195 0.36845 Eigenvalues --- 0.36999 0.37202 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37247 0.37306 0.37426 0.50629 Eigenvalues --- 0.54650 0.70456 RFO step: Lambda=-1.02186418D-03 EMin= 1.19879315D-03 Quartic linear search produced a step of 0.16190. Iteration 1 RMS(Cart)= 0.11474962 RMS(Int)= 0.01075101 Iteration 2 RMS(Cart)= 0.01865251 RMS(Int)= 0.00020704 Iteration 3 RMS(Cart)= 0.00029728 RMS(Int)= 0.00004324 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00004324 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86736 -0.00136 -0.00112 -0.00770 -0.00882 2.85853 R2 2.02983 0.00020 -0.00002 0.00055 0.00052 2.03035 R3 2.48799 -0.00048 -0.00103 -0.00354 -0.00457 2.48342 R4 2.91573 -0.00053 0.00041 0.00006 0.00048 2.91621 R5 2.05118 0.00067 0.00086 0.00339 0.00425 2.05543 R6 2.04901 0.00022 0.00022 0.00075 0.00097 2.04998 R7 2.86840 -0.00197 -0.00096 -0.00595 -0.00691 2.86149 R8 2.05436 0.00025 0.00044 0.00156 0.00201 2.05637 R9 2.05425 0.00009 0.00060 0.00120 0.00180 2.05605 R10 2.03433 0.00023 0.00002 -0.00012 -0.00010 2.03423 R11 2.49018 -0.00120 -0.00093 -0.00383 -0.00477 2.48541 R12 2.02854 -0.00003 0.00012 0.00018 0.00030 2.02884 R13 2.03158 -0.00003 0.00015 0.00010 0.00026 2.03184 R14 2.02519 0.00068 -0.00015 0.00071 0.00055 2.02575 R15 2.02844 0.00004 0.00010 0.00020 0.00030 2.02873 A1 2.02181 0.00060 -0.00163 -0.00231 -0.00396 2.01786 A2 2.17162 -0.00066 0.00173 0.00230 0.00403 2.17565 A3 2.08975 0.00005 -0.00008 0.00002 -0.00008 2.08967 A4 1.96931 -0.00047 0.00160 -0.00285 -0.00128 1.96803 A5 1.92239 0.00011 0.00163 0.00421 0.00583 1.92823 A6 1.89971 0.00025 -0.00201 -0.00224 -0.00426 1.89545 A7 1.90391 0.00053 -0.00007 0.00287 0.00277 1.90668 A8 1.90039 -0.00052 -0.00041 -0.00312 -0.00354 1.89685 A9 1.86511 0.00013 -0.00087 0.00125 0.00039 1.86550 A10 2.02741 -0.00120 0.00232 -0.00092 0.00139 2.02880 A11 1.90204 0.00057 0.00070 0.00344 0.00413 1.90617 A12 1.89520 0.00025 -0.00109 -0.00201 -0.00312 1.89208 A13 1.88201 -0.00026 -0.00250 -0.01026 -0.01275 1.86927 A14 1.89385 0.00086 0.00098 0.00782 0.00880 1.90266 A15 1.85602 -0.00014 -0.00064 0.00223 0.00162 1.85764 A16 1.99314 -0.00057 -0.00137 -0.00099 -0.00249 1.99065 A17 2.22081 0.00002 0.00215 0.00129 0.00331 2.22412 A18 2.06850 0.00057 -0.00084 0.00047 -0.00050 2.06801 A19 2.12463 -0.00009 0.00051 0.00015 0.00066 2.12529 A20 2.12990 0.00005 0.00066 0.00123 0.00189 2.13179 A21 2.02863 0.00005 -0.00117 -0.00135 -0.00253 2.02611 A22 2.14476 -0.00001 0.00094 0.00067 0.00146 2.14622 A23 2.11409 -0.00009 0.00052 0.00168 0.00204 2.11613 A24 2.02398 0.00013 -0.00142 -0.00161 -0.00318 2.02080 D1 -0.64879 -0.00081 -0.02505 -0.20973 -0.23478 -0.88358 D2 1.48339 -0.00038 -0.02289 -0.20495 -0.22783 1.25556 D3 -2.76034 -0.00002 -0.02418 -0.20236 -0.22655 -2.98689 D4 2.48943 -0.00082 -0.02818 -0.20824 -0.23641 2.25302 D5 -1.66157 -0.00039 -0.02602 -0.20346 -0.22946 -1.89103 D6 0.37788 -0.00002 -0.02731 -0.20087 -0.22818 0.14970 D7 3.13672 -0.00010 0.00185 -0.00294 -0.00109 3.13563 D8 -0.01100 0.00016 0.00090 0.00330 0.00421 -0.00679 D9 -0.00836 -0.00011 -0.00138 -0.00140 -0.00279 -0.01115 D10 3.12710 0.00015 -0.00233 0.00484 0.00251 3.12961 D11 1.20704 0.00105 -0.00054 0.04325 0.04271 1.24975 D12 -2.94707 0.00030 -0.00164 0.03177 0.03012 -2.91695 D13 -0.93225 0.00056 -0.00261 0.03517 0.03256 -0.89969 D14 -0.93550 0.00085 -0.00364 0.03773 0.03408 -0.90142 D15 1.19357 0.00010 -0.00474 0.02624 0.02150 1.21507 D16 -3.07479 0.00037 -0.00571 0.02964 0.02393 -3.05086 D17 -2.96499 0.00069 -0.00233 0.03639 0.03406 -2.93093 D18 -0.83592 -0.00006 -0.00343 0.02490 0.02147 -0.81444 D19 1.17891 0.00021 -0.00440 0.02830 0.02391 1.20282 D20 -3.08078 0.00060 -0.00450 0.08363 0.07912 -3.00166 D21 0.10301 0.00013 0.00713 0.06150 0.06861 0.17162 D22 1.06279 0.00090 -0.00508 0.08784 0.08275 1.14554 D23 -2.03661 0.00043 0.00654 0.06571 0.07224 -1.96437 D24 -0.94078 0.00076 -0.00354 0.08656 0.08305 -0.85773 D25 2.24301 0.00029 0.00809 0.06443 0.07254 2.31554 D26 -0.01241 -0.00041 0.00113 -0.00467 -0.00354 -0.01595 D27 3.09958 0.00094 -0.00964 0.02671 0.01707 3.11665 D28 -3.11020 -0.00087 0.01319 -0.02761 -0.01442 -3.12462 D29 0.00179 0.00048 0.00243 0.00376 0.00619 0.00798 Item Value Threshold Converged? Maximum Force 0.001966 0.000450 NO RMS Force 0.000575 0.000300 NO Maximum Displacement 0.396957 0.001800 NO RMS Displacement 0.128675 0.001200 NO Predicted change in Energy=-6.932110D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.555116 -0.342684 -1.960667 2 6 0 1.514617 -0.666338 -0.836934 3 1 0 0.274346 -1.170973 -2.584746 4 6 0 1.055968 -1.871130 0.011335 5 1 0 2.509301 -0.862994 -1.230629 6 1 0 1.597122 0.201708 -0.191575 7 6 0 1.154929 -3.230654 -0.648060 8 1 0 1.648728 -1.913710 0.922908 9 1 0 0.026849 -1.701413 0.320989 10 1 0 0.702304 -4.026757 -0.082254 11 6 0 0.061464 0.851253 -2.201218 12 1 0 -0.613484 1.030070 -3.016767 13 1 0 0.307418 1.704679 -1.595225 14 6 0 1.747051 -3.526751 -1.784516 15 1 0 2.233323 -2.793786 -2.397249 16 1 0 1.776607 -4.535475 -2.150760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512670 0.000000 3 H 1.074415 2.201766 0.000000 4 C 2.544758 1.543192 2.800141 0.000000 5 H 2.150004 1.087688 2.631255 2.161247 0.000000 6 H 2.124105 1.084803 3.059616 2.151900 1.745077 7 C 3.228481 2.596298 2.961160 1.514233 2.789180 8 H 3.461087 2.161242 3.839821 1.088183 2.546039 9 H 2.707612 2.150725 2.964105 1.088015 3.045165 10 H 4.137934 3.538616 3.821141 2.186450 3.820130 11 C 1.314169 2.505196 2.069253 3.646340 3.142068 12 H 2.089360 3.486874 2.412359 4.513694 4.065190 13 H 2.094420 2.766597 3.041318 3.990961 3.402082 14 C 3.404412 3.022234 2.891179 2.538456 2.825493 15 H 3.002480 2.734439 2.550739 2.835267 2.272691 16 H 4.371232 4.094508 3.710122 3.506096 3.856241 6 7 8 9 10 6 H 0.000000 7 C 3.490705 0.000000 8 H 2.391596 2.108583 0.000000 9 H 2.519989 2.133120 1.742948 0.000000 10 H 4.323489 1.076469 2.524091 2.454805 0.000000 11 C 2.611287 4.502214 4.463698 3.588709 5.356833 12 H 3.681667 5.185733 5.413363 4.360234 5.992843 13 H 2.427446 5.096363 4.607912 3.918170 5.940907 14 C 4.057258 1.315224 3.153049 3.274768 2.058932 15 H 3.773955 2.100821 3.484212 3.667510 3.037011 16 H 5.129475 2.084981 4.041960 4.147662 2.385715 11 12 13 14 15 11 C 0.000000 12 H 1.073616 0.000000 13 H 1.075201 1.823168 0.000000 14 C 4.709752 5.277801 5.429202 0.000000 15 H 4.247553 4.807285 4.958684 1.071979 0.000000 16 H 5.653414 6.118643 6.434800 1.073560 1.817367 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.334096 -0.442504 -0.089328 2 6 0 0.507561 0.602482 0.626922 3 1 0 0.784041 -1.270531 -0.496980 4 6 0 -0.693104 1.090981 -0.210463 5 1 0 0.147950 0.216848 1.578254 6 1 0 1.143305 1.452306 0.851478 7 6 0 -1.833356 0.109494 -0.381956 8 1 0 -1.108094 1.986820 0.247139 9 1 0 -0.329508 1.387005 -1.192269 10 1 0 -2.587547 0.430627 -1.079705 11 6 0 2.638739 -0.390179 -0.238357 12 1 0 3.180467 -1.162022 -0.751622 13 1 0 3.225936 0.425275 0.144125 14 6 0 -2.001777 -1.036919 0.240287 15 1 0 -1.304548 -1.418060 0.959830 16 1 0 -2.864959 -1.648391 0.057117 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4088320 1.9507624 1.7132406 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 218.9878892660 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.689400269 A.U. after 12 cycles Convg = 0.4315D-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 0.001789782 -0.004644692 0.000230850 2 6 0.001705456 0.001866614 0.000170671 3 1 -0.000046889 -0.000048346 -0.000678845 4 6 -0.001821756 -0.000065167 0.001315877 5 1 -0.001523408 0.000134222 -0.000526377 6 1 0.000650572 -0.000361709 0.000506884 7 6 -0.001092531 0.000054280 0.000519275 8 1 -0.000020590 0.001473472 0.000022979 9 1 0.001012357 -0.001015643 -0.000294039 10 1 -0.000830666 0.000015474 0.000078113 11 6 -0.001277666 0.002975509 0.000236498 12 1 -0.000133674 -0.000251577 0.000182582 13 1 0.000332225 -0.000259487 -0.000108642 14 6 0.001435766 -0.000553621 -0.001552031 15 1 -0.000124757 0.000705251 -0.000439593 16 1 -0.000054221 -0.000024580 0.000335798 ------------------------------------------------------------------- Cartesian Forces: Max 0.004644692 RMS 0.001146746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002587507 RMS 0.000760591 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 6 7 DE= -6.98D-04 DEPred=-6.93D-04 R= 1.01D+00 SS= 1.41D+00 RLast= 6.03D-01 DXNew= 2.1179D+00 1.8088D+00 Trust test= 1.01D+00 RLast= 6.03D-01 DXMaxT set to 1.81D+00 ITU= 1 1 1 0 1 0 0 Eigenvalues --- 0.00131 0.00238 0.01158 0.01295 0.01700 Eigenvalues --- 0.02679 0.02682 0.02777 0.03695 0.03870 Eigenvalues --- 0.04785 0.05280 0.05568 0.09235 0.09954 Eigenvalues --- 0.12860 0.13538 0.14986 0.15999 0.16003 Eigenvalues --- 0.16024 0.16104 0.16224 0.21261 0.22108 Eigenvalues --- 0.23187 0.27245 0.28463 0.29579 0.36844 Eigenvalues --- 0.36967 0.37202 0.37230 0.37230 0.37230 Eigenvalues --- 0.37233 0.37239 0.37313 0.38009 0.50124 Eigenvalues --- 0.54432 0.73941 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-7.80504432D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.38009 -0.38009 Iteration 1 RMS(Cart)= 0.09820129 RMS(Int)= 0.00374518 Iteration 2 RMS(Cart)= 0.00560874 RMS(Int)= 0.00002192 Iteration 3 RMS(Cart)= 0.00001186 RMS(Int)= 0.00001941 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001941 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85853 -0.00080 -0.00335 -0.00335 -0.00670 2.85183 R2 2.03035 0.00044 0.00020 0.00144 0.00164 2.03199 R3 2.48342 0.00259 -0.00174 0.00318 0.00144 2.48486 R4 2.91621 -0.00002 0.00018 0.00222 0.00240 2.91861 R5 2.05543 -0.00123 0.00162 -0.00391 -0.00229 2.05314 R6 2.04998 0.00006 0.00037 0.00060 0.00097 2.05095 R7 2.86149 0.00024 -0.00263 0.00432 0.00170 2.86318 R8 2.05637 -0.00005 0.00076 0.00075 0.00151 2.05788 R9 2.05605 -0.00120 0.00068 -0.00357 -0.00289 2.05316 R10 2.03423 0.00038 -0.00004 0.00092 0.00089 2.03512 R11 2.48541 0.00197 -0.00181 0.00234 0.00052 2.48594 R12 2.02884 -0.00010 0.00012 -0.00018 -0.00006 2.02878 R13 2.03184 -0.00019 0.00010 -0.00059 -0.00049 2.03134 R14 2.02575 0.00068 0.00021 0.00120 0.00141 2.02716 R15 2.02873 -0.00009 0.00011 -0.00026 -0.00014 2.02859 A1 2.01786 0.00105 -0.00150 0.00472 0.00316 2.02102 A2 2.17565 -0.00136 0.00153 -0.00543 -0.00395 2.17170 A3 2.08967 0.00031 -0.00003 0.00062 0.00054 2.09021 A4 1.96803 -0.00209 -0.00048 -0.01152 -0.01202 1.95601 A5 1.92823 -0.00023 0.00222 -0.00842 -0.00621 1.92201 A6 1.89545 0.00144 -0.00162 0.01252 0.01091 1.90635 A7 1.90668 0.00121 0.00105 0.00419 0.00518 1.91186 A8 1.89685 -0.00002 -0.00135 0.00221 0.00088 1.89774 A9 1.86550 -0.00022 0.00015 0.00193 0.00209 1.86758 A10 2.02880 -0.00178 0.00053 -0.00222 -0.00170 2.02709 A11 1.90617 -0.00062 0.00157 -0.00504 -0.00349 1.90269 A12 1.89208 0.00122 -0.00119 0.00175 0.00054 1.89261 A13 1.86927 0.00175 -0.00484 0.01632 0.01149 1.88075 A14 1.90266 -0.00022 0.00335 -0.00936 -0.00601 1.89665 A15 1.85764 -0.00027 0.00061 -0.00139 -0.00075 1.85689 A16 1.99065 0.00010 -0.00095 -0.00099 -0.00195 1.98870 A17 2.22412 -0.00078 0.00126 0.00037 0.00162 2.22574 A18 2.06801 0.00069 -0.00019 0.00040 0.00020 2.06821 A19 2.12529 -0.00006 0.00025 -0.00011 0.00014 2.12543 A20 2.13179 -0.00025 0.00072 -0.00215 -0.00143 2.13035 A21 2.02611 0.00032 -0.00096 0.00226 0.00130 2.02740 A22 2.14622 -0.00012 0.00055 0.00055 0.00108 2.14730 A23 2.11613 -0.00025 0.00078 -0.00228 -0.00153 2.11460 A24 2.02080 0.00037 -0.00121 0.00169 0.00046 2.02126 D1 -0.88358 -0.00022 -0.08924 -0.06516 -0.15444 -1.03802 D2 1.25556 -0.00031 -0.08660 -0.07411 -0.16067 1.09489 D3 -2.98689 0.00016 -0.08611 -0.06917 -0.15527 3.14103 D4 2.25302 -0.00038 -0.08986 -0.08398 -0.17388 2.07913 D5 -1.89103 -0.00047 -0.08722 -0.09293 -0.18012 -2.07115 D6 0.14970 -0.00001 -0.08673 -0.08798 -0.17471 -0.02501 D7 3.13563 0.00031 -0.00041 0.02350 0.02308 -3.12447 D8 -0.00679 0.00032 0.00160 0.02091 0.02251 0.01571 D9 -0.01115 0.00014 -0.00106 0.00398 0.00292 -0.00823 D10 3.12961 0.00015 0.00095 0.00138 0.00235 3.13196 D11 1.24975 -0.00075 0.01623 -0.00659 0.00964 1.25939 D12 -2.91695 -0.00018 0.01145 0.00941 0.02085 -2.89610 D13 -0.89969 -0.00016 0.01238 0.00601 0.01838 -0.88131 D14 -0.90142 0.00011 0.01296 0.00916 0.02212 -0.87930 D15 1.21507 0.00068 0.00817 0.02515 0.03333 1.24840 D16 -3.05086 0.00070 0.00910 0.02176 0.03087 -3.01999 D17 -2.93093 -0.00029 0.01295 0.00332 0.01626 -2.91467 D18 -0.81444 0.00029 0.00816 0.01931 0.02747 -0.78697 D19 1.20282 0.00031 0.00909 0.01592 0.02501 1.22782 D20 -3.00166 -0.00005 0.03007 0.05136 0.08143 -2.92023 D21 0.17162 -0.00018 0.02608 0.05978 0.08586 0.25748 D22 1.14554 0.00059 0.03145 0.04673 0.07816 1.22370 D23 -1.96437 0.00046 0.02746 0.05515 0.08259 -1.88178 D24 -0.85773 0.00010 0.03157 0.04450 0.07609 -0.78165 D25 2.31554 -0.00003 0.02757 0.05293 0.08052 2.39606 D26 -0.01595 -0.00031 -0.00134 -0.01455 -0.01590 -0.03184 D27 3.11665 -0.00005 0.00649 -0.01994 -0.01345 3.10320 D28 -3.12462 -0.00043 -0.00548 -0.00578 -0.01126 -3.13588 D29 0.00798 -0.00017 0.00235 -0.01116 -0.00881 -0.00083 Item Value Threshold Converged? Maximum Force 0.002588 0.000450 NO RMS Force 0.000761 0.000300 NO Maximum Displacement 0.268281 0.001800 NO RMS Displacement 0.098427 0.001200 NO Predicted change in Energy=-2.272783D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.599171 -0.327571 -1.995445 2 6 0 1.560194 -0.663355 -0.881380 3 1 0 0.396692 -1.120015 -2.693489 4 6 0 1.058691 -1.841470 -0.017722 5 1 0 2.537741 -0.902999 -1.290528 6 1 0 1.687134 0.206327 -0.244631 7 6 0 1.113558 -3.211950 -0.661461 8 1 0 1.642781 -1.882160 0.900465 9 1 0 0.033758 -1.637678 0.279657 10 1 0 0.565194 -3.968573 -0.126100 11 6 0 -0.001490 0.833883 -2.134308 12 1 0 -0.690447 1.021831 -2.935927 13 1 0 0.166811 1.648340 -1.453257 14 6 0 1.771057 -3.562208 -1.745693 15 1 0 2.344496 -2.869922 -2.331054 16 1 0 1.766315 -4.577434 -2.094494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509125 0.000000 3 H 1.075282 2.201367 0.000000 4 C 2.532674 1.544463 2.849293 0.000000 5 H 2.141514 1.086476 2.568947 2.165261 0.000000 6 H 2.129334 1.085316 3.069419 2.154044 1.745863 7 C 3.219278 2.596764 3.003203 1.515131 2.784830 8 H 3.448502 2.160388 3.879448 1.088984 2.561281 9 H 2.685547 2.151120 3.039621 1.086487 3.045516 10 H 4.092983 3.533403 3.838511 2.186287 3.826824 11 C 1.314933 2.500081 2.070977 3.572315 3.190050 12 H 2.090097 3.482298 2.414156 4.446785 4.102866 13 H 2.094069 2.759074 3.042171 3.877497 3.486706 14 C 3.449431 3.032300 2.958294 2.540529 2.804705 15 H 3.101990 2.754201 2.643383 2.839456 2.233568 16 H 4.408330 4.102943 3.766751 3.507023 3.839653 6 7 8 9 10 6 H 0.000000 7 C 3.491039 0.000000 8 H 2.382224 2.118498 0.000000 9 H 2.531578 2.128380 1.741875 0.000000 10 H 4.324650 1.076937 2.562841 2.424899 0.000000 11 C 2.610777 4.447625 4.392080 3.455009 5.236183 12 H 3.682528 5.133471 5.347431 4.235262 5.863096 13 H 2.419000 5.014547 4.492541 3.717339 5.785306 14 C 4.057350 1.315502 3.137064 3.289995 2.059690 15 H 3.774732 2.102316 3.451202 3.697803 3.038877 16 H 5.129584 2.084280 4.031072 4.156983 2.384948 11 12 13 14 15 11 C 0.000000 12 H 1.073582 0.000000 13 H 1.074940 1.823654 0.000000 14 C 4.755897 5.337515 5.459755 0.000000 15 H 4.388682 4.972171 5.091908 1.072725 0.000000 16 H 5.692896 6.172152 6.459865 1.073484 1.818200 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.335932 -0.489716 -0.029833 2 6 0 0.509042 0.552853 0.682037 3 1 0 0.805030 -1.366848 -0.353894 4 6 0 -0.641946 1.082914 -0.200928 5 1 0 0.102002 0.142821 1.602158 6 1 0 1.146697 1.385776 0.960509 7 6 0 -1.796954 0.130604 -0.434774 8 1 0 -1.044732 1.989701 0.247832 9 1 0 -0.230639 1.373794 -1.163564 10 1 0 -2.468744 0.442027 -1.216764 11 6 0 2.619823 -0.371293 -0.287995 12 1 0 3.163933 -1.134304 -0.811767 13 1 0 3.184576 0.493126 0.010887 14 6 0 -2.069757 -0.975077 0.223704 15 1 0 -1.454127 -1.349358 1.018469 16 1 0 -2.940828 -1.558447 -0.007128 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4500146 1.9388977 1.7303613 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 219.0491882417 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.689564985 A.U. after 12 cycles Convg = 0.9441D-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 -0.000070625 -0.002422126 -0.000285685 2 6 0.002018327 0.000830593 -0.000213101 3 1 0.000107869 0.000189333 0.000044901 4 6 -0.001081360 -0.000001413 0.001142185 5 1 -0.000533834 0.000114923 0.000504372 6 1 -0.000230955 -0.000516727 -0.000196937 7 6 -0.000501394 -0.000201559 0.001522276 8 1 -0.000081426 -0.000048898 -0.000647952 9 1 0.000503544 0.000031379 -0.000144065 10 1 -0.000020487 -0.000033837 -0.000045481 11 6 -0.001036853 0.001823645 -0.000242184 12 1 0.000107344 -0.000040660 -0.000032576 13 1 0.000215005 -0.000113179 -0.000014684 14 6 0.000956600 0.000000545 -0.001394511 15 1 0.000040604 0.000298972 0.000090690 16 1 -0.000392359 0.000089009 -0.000087249 ------------------------------------------------------------------- Cartesian Forces: Max 0.002422126 RMS 0.000724222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001831856 RMS 0.000487100 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 DE= -1.65D-04 DEPred=-2.27D-04 R= 7.25D-01 SS= 1.41D+00 RLast= 4.62D-01 DXNew= 3.0421D+00 1.3864D+00 Trust test= 7.25D-01 RLast= 4.62D-01 DXMaxT set to 1.81D+00 ITU= 1 1 1 1 0 1 0 0 Eigenvalues --- 0.00179 0.00247 0.01124 0.01283 0.01745 Eigenvalues --- 0.02655 0.02682 0.02829 0.03726 0.03902 Eigenvalues --- 0.04795 0.05293 0.05593 0.09131 0.09920 Eigenvalues --- 0.12806 0.13712 0.14819 0.15993 0.16000 Eigenvalues --- 0.16028 0.16097 0.16185 0.21240 0.21829 Eigenvalues --- 0.23085 0.27450 0.28404 0.29533 0.36852 Eigenvalues --- 0.37006 0.37202 0.37219 0.37230 0.37230 Eigenvalues --- 0.37231 0.37240 0.37384 0.37587 0.49610 Eigenvalues --- 0.54262 0.70038 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-2.62803191D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.82183 0.07655 0.10161 Iteration 1 RMS(Cart)= 0.03570215 RMS(Int)= 0.00061126 Iteration 2 RMS(Cart)= 0.00094829 RMS(Int)= 0.00000422 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000421 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85183 0.00070 0.00209 0.00167 0.00376 2.85560 R2 2.03199 -0.00019 -0.00034 -0.00029 -0.00064 2.03135 R3 2.48486 0.00183 0.00021 0.00252 0.00273 2.48759 R4 2.91861 0.00033 -0.00048 0.00161 0.00113 2.91974 R5 2.05314 -0.00070 -0.00002 -0.00186 -0.00188 2.05126 R6 2.05095 -0.00056 -0.00027 -0.00107 -0.00134 2.04961 R7 2.86318 -0.00017 0.00040 0.00015 0.00055 2.86373 R8 2.05788 -0.00059 -0.00047 -0.00101 -0.00148 2.05640 R9 2.05316 -0.00051 0.00033 -0.00150 -0.00117 2.05199 R10 2.03512 0.00001 -0.00015 0.00014 -0.00001 2.03511 R11 2.48594 0.00135 0.00039 0.00152 0.00192 2.48785 R12 2.02878 -0.00005 -0.00002 -0.00015 -0.00016 2.02861 R13 2.03134 -0.00006 0.00006 -0.00025 -0.00019 2.03115 R14 2.02716 0.00017 -0.00031 0.00046 0.00015 2.02731 R15 2.02859 -0.00005 0.00000 -0.00014 -0.00014 2.02845 A1 2.02102 0.00011 -0.00016 0.00186 0.00170 2.02272 A2 2.17170 -0.00018 0.00029 -0.00185 -0.00156 2.17014 A3 2.09021 0.00007 -0.00009 0.00008 -0.00001 2.09020 A4 1.95601 -0.00083 0.00227 -0.00401 -0.00173 1.95428 A5 1.92201 0.00029 0.00051 0.00141 0.00193 1.92394 A6 1.90635 0.00042 -0.00151 0.00184 0.00033 1.90668 A7 1.91186 0.00008 -0.00120 0.00069 -0.00051 1.91135 A8 1.89774 0.00015 0.00020 -0.00107 -0.00088 1.89686 A9 1.86758 -0.00007 -0.00041 0.00136 0.00095 1.86854 A10 2.02709 -0.00163 0.00016 -0.00536 -0.00520 2.02189 A11 1.90269 0.00030 0.00020 -0.00042 -0.00022 1.90246 A12 1.89261 0.00048 0.00022 0.00187 0.00210 1.89471 A13 1.88075 0.00060 -0.00075 0.00139 0.00063 1.88138 A14 1.89665 0.00047 0.00018 0.00149 0.00166 1.89831 A15 1.85689 -0.00011 -0.00003 0.00159 0.00155 1.85844 A16 1.98870 0.00073 0.00060 0.00156 0.00214 1.99084 A17 2.22574 -0.00136 -0.00062 -0.00306 -0.00370 2.22203 A18 2.06821 0.00063 0.00001 0.00184 0.00184 2.07005 A19 2.12543 0.00004 -0.00009 0.00008 -0.00002 2.12541 A20 2.13035 -0.00022 0.00006 -0.00163 -0.00157 2.12878 A21 2.02740 0.00017 0.00003 0.00156 0.00158 2.02898 A22 2.14730 -0.00027 -0.00034 -0.00078 -0.00112 2.14618 A23 2.11460 -0.00001 0.00006 -0.00100 -0.00093 2.11367 A24 2.02126 0.00028 0.00024 0.00183 0.00207 2.02334 D1 -1.03802 0.00006 0.05137 0.00802 0.05939 -0.97862 D2 1.09489 -0.00021 0.05178 0.00714 0.05891 1.15380 D3 3.14103 0.00013 0.05068 0.01070 0.06138 -3.08077 D4 2.07913 0.00020 0.05500 0.01214 0.06715 2.14628 D5 -2.07115 -0.00007 0.05541 0.01126 0.06667 -2.00448 D6 -0.02501 0.00026 0.05431 0.01482 0.06914 0.04413 D7 -3.12447 -0.00015 -0.00400 -0.00240 -0.00640 -3.13087 D8 0.01571 0.00004 -0.00444 0.00381 -0.00063 0.01509 D9 -0.00823 0.00000 -0.00024 0.00189 0.00166 -0.00657 D10 3.13196 0.00019 -0.00067 0.00810 0.00743 3.13938 D11 1.25939 -0.00024 -0.00606 -0.00498 -0.01103 1.24835 D12 -2.89610 -0.00038 -0.00677 -0.00729 -0.01406 -2.91017 D13 -0.88131 -0.00009 -0.00658 -0.00462 -0.01120 -0.89251 D14 -0.87930 -0.00010 -0.00740 -0.00454 -0.01195 -0.89125 D15 1.24840 -0.00024 -0.00812 -0.00685 -0.01498 1.23342 D16 -3.01999 0.00005 -0.00793 -0.00419 -0.01212 -3.03211 D17 -2.91467 -0.00014 -0.00636 -0.00595 -0.01231 -2.92698 D18 -0.78697 -0.00028 -0.00708 -0.00826 -0.01534 -0.80231 D19 1.22782 0.00001 -0.00688 -0.00560 -0.01248 1.21534 D20 -2.92023 0.00000 -0.02255 0.02595 0.00341 -2.91682 D21 0.25748 -0.00027 -0.02227 0.01453 -0.00774 0.24974 D22 1.22370 0.00027 -0.02233 0.02913 0.00680 1.23050 D23 -1.88178 0.00000 -0.02206 0.01771 -0.00434 -1.88612 D24 -0.78165 -0.00015 -0.02199 0.02579 0.00380 -0.77785 D25 2.39606 -0.00042 -0.02172 0.01437 -0.00735 2.38871 D26 -0.03184 0.00016 0.00319 0.00622 0.00941 -0.02243 D27 3.10320 0.00047 0.00066 0.01496 0.01563 3.11883 D28 -3.13588 -0.00012 0.00347 -0.00565 -0.00218 -3.13806 D29 -0.00083 0.00019 0.00094 0.00310 0.00404 0.00321 Item Value Threshold Converged? Maximum Force 0.001832 0.000450 NO RMS Force 0.000487 0.000300 NO Maximum Displacement 0.113947 0.001800 NO RMS Displacement 0.035820 0.001200 NO Predicted change in Energy=-4.521049D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.579140 -0.342170 -1.980194 2 6 0 1.546765 -0.664844 -0.865270 3 1 0 0.342729 -1.152490 -2.645776 4 6 0 1.060267 -1.850872 -0.002788 5 1 0 2.527122 -0.890978 -1.272738 6 1 0 1.660217 0.205032 -0.227448 7 6 0 1.122662 -3.214977 -0.659919 8 1 0 1.653623 -1.893228 0.908426 9 1 0 0.036907 -1.657739 0.304686 10 1 0 0.582817 -3.982284 -0.131153 11 6 0 0.017635 0.834998 -2.158627 12 1 0 -0.672730 1.016331 -2.960442 13 1 0 0.226741 1.668927 -1.513555 14 6 0 1.770935 -3.542994 -1.757807 15 1 0 2.333206 -2.836344 -2.336949 16 1 0 1.763621 -4.551321 -2.125814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511117 0.000000 3 H 1.074946 2.204021 0.000000 4 C 2.533338 1.545062 2.826303 0.000000 5 H 2.143902 1.085480 2.593298 2.164679 0.000000 6 H 2.130792 1.084607 3.070334 2.153405 1.745105 7 C 3.208047 2.593301 2.967453 1.515420 2.783708 8 H 3.450278 2.160171 3.859986 1.088198 2.554404 9 H 2.691732 2.152745 3.008992 1.085867 3.045876 10 H 4.082817 3.531788 3.793245 2.188002 3.826187 11 C 1.316378 2.502107 2.071982 3.598419 3.171957 12 H 2.091313 3.484574 2.415359 4.468988 4.089648 13 H 2.094385 2.758482 3.042330 3.919970 3.450052 14 C 3.422734 3.021692 2.922802 2.539374 2.800053 15 H 3.070004 2.738566 2.625403 2.835461 2.225893 16 H 4.375060 4.091540 3.720396 3.506333 3.835203 6 7 8 9 10 6 H 0.000000 7 C 3.488905 0.000000 8 H 2.385990 2.118642 0.000000 9 H 2.527493 2.129393 1.741760 0.000000 10 H 4.324775 1.076933 2.567392 2.427237 0.000000 11 C 2.612353 4.457523 4.418879 3.504572 5.257022 12 H 3.683762 5.140021 5.370809 4.279638 5.879407 13 H 2.419073 5.038242 4.537723 3.795885 5.828723 14 C 4.049933 1.316515 3.137560 3.288604 2.061699 15 H 3.762031 2.102668 3.447283 3.693283 3.040161 16 H 5.122243 2.084584 4.035364 4.154718 2.386791 11 12 13 14 15 11 C 0.000000 12 H 1.073495 0.000000 13 H 1.074840 1.824393 0.000000 14 C 4.733025 5.310864 5.441352 0.000000 15 H 4.344240 4.926206 5.041095 1.072804 0.000000 16 H 5.662329 6.134424 6.436485 1.073408 1.819382 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.328123 -0.473038 -0.054120 2 6 0 0.506894 0.572497 0.664152 3 1 0 0.787012 -1.329321 -0.413963 4 6 0 -0.660070 1.089545 -0.206523 5 1 0 0.115415 0.169526 1.592928 6 1 0 1.144012 1.410743 0.924527 7 6 0 -1.803203 0.118600 -0.423341 8 1 0 -1.069708 1.989379 0.248087 9 1 0 -0.264935 1.385505 -1.173675 10 1 0 -2.489105 0.413963 -1.199283 11 6 0 2.623548 -0.381015 -0.269190 12 1 0 3.165248 -1.145233 -0.793524 13 1 0 3.198910 0.459956 0.072874 14 6 0 -2.042037 -0.993703 0.239193 15 1 0 -1.407653 -1.351761 1.026758 16 1 0 -2.898728 -1.600072 0.014242 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4081895 1.9498993 1.7312126 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 219.1136993568 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.689604666 A.U. after 11 cycles Convg = 0.1588D-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 0.000019220 -0.000056872 -0.000004939 2 6 0.000000869 0.000254773 -0.000173002 3 1 0.000106594 -0.000007261 0.000145221 4 6 0.000166493 -0.000145583 0.000385861 5 1 -0.000030811 -0.000063098 0.000068727 6 1 -0.000032682 0.000012964 -0.000166979 7 6 -0.000590989 -0.000083035 0.000149141 8 1 0.000018197 0.000068743 -0.000078223 9 1 0.000098376 0.000038500 -0.000127975 10 1 0.000143276 -0.000073137 -0.000075767 11 6 0.000177834 0.000086089 -0.000075621 12 1 0.000011612 -0.000033402 0.000010073 13 1 -0.000160498 -0.000062577 0.000112006 14 6 -0.000011071 0.000066815 -0.000285102 15 1 -0.000050602 0.000018265 0.000049360 16 1 0.000134182 -0.000021184 0.000067218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000590989 RMS 0.000145687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000366704 RMS 0.000107905 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 DE= -3.97D-05 DEPred=-4.52D-05 R= 8.78D-01 SS= 1.41D+00 RLast= 1.64D-01 DXNew= 3.0421D+00 4.9093D-01 Trust test= 8.78D-01 RLast= 1.64D-01 DXMaxT set to 1.81D+00 ITU= 1 1 1 1 1 0 1 0 0 Eigenvalues --- 0.00184 0.00255 0.01188 0.01323 0.01741 Eigenvalues --- 0.02678 0.02752 0.02961 0.03763 0.04077 Eigenvalues --- 0.04773 0.05303 0.05584 0.09109 0.09839 Eigenvalues --- 0.12811 0.13696 0.14784 0.15998 0.16002 Eigenvalues --- 0.16030 0.16116 0.16384 0.21222 0.22218 Eigenvalues --- 0.22993 0.26553 0.28230 0.29530 0.36528 Eigenvalues --- 0.36883 0.37114 0.37221 0.37230 0.37230 Eigenvalues --- 0.37234 0.37243 0.37291 0.37526 0.47077 Eigenvalues --- 0.54209 0.65855 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-2.20103168D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.81850 0.19204 -0.03768 0.02714 Iteration 1 RMS(Cart)= 0.00780610 RMS(Int)= 0.00003694 Iteration 2 RMS(Cart)= 0.00005099 RMS(Int)= 0.00000121 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000121 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85560 -0.00025 -0.00051 -0.00005 -0.00057 2.85503 R2 2.03135 -0.00011 0.00012 -0.00044 -0.00032 2.03103 R3 2.48759 -0.00003 -0.00036 0.00031 -0.00004 2.48755 R4 2.91974 0.00018 -0.00019 0.00110 0.00091 2.92065 R5 2.05126 -0.00004 0.00020 -0.00040 -0.00019 2.05106 R6 2.04961 -0.00009 0.00023 -0.00045 -0.00022 2.04939 R7 2.86373 0.00011 0.00011 0.00030 0.00040 2.86413 R8 2.05640 -0.00006 0.00023 -0.00036 -0.00013 2.05627 R9 2.05199 -0.00012 0.00013 -0.00044 -0.00031 2.05168 R10 2.03511 -0.00006 0.00001 -0.00005 -0.00004 2.03507 R11 2.48785 0.00016 -0.00021 0.00034 0.00013 2.48798 R12 2.02861 -0.00002 0.00002 -0.00006 -0.00004 2.02858 R13 2.03115 -0.00001 0.00002 -0.00004 -0.00001 2.03114 R14 2.02731 -0.00004 -0.00003 -0.00008 -0.00011 2.02719 R15 2.02845 0.00000 0.00002 -0.00001 0.00001 2.02846 A1 2.02272 -0.00018 -0.00017 -0.00054 -0.00071 2.02202 A2 2.17014 0.00006 0.00013 0.00006 0.00019 2.17033 A3 2.09020 0.00011 0.00001 0.00049 0.00050 2.09070 A4 1.95428 -0.00007 0.00022 -0.00029 -0.00007 1.95421 A5 1.92394 0.00001 -0.00057 0.00119 0.00061 1.92455 A6 1.90668 -0.00001 0.00017 -0.00081 -0.00064 1.90605 A7 1.91135 -0.00002 0.00007 -0.00035 -0.00028 1.91107 A8 1.89686 0.00010 0.00026 0.00001 0.00027 1.89713 A9 1.86854 -0.00001 -0.00016 0.00026 0.00010 1.86864 A10 2.02189 -0.00015 0.00089 -0.00067 0.00021 2.02211 A11 1.90246 -0.00006 -0.00011 -0.00039 -0.00050 1.90197 A12 1.89471 0.00002 -0.00029 -0.00040 -0.00069 1.89402 A13 1.88138 0.00018 0.00035 0.00021 0.00056 1.88195 A14 1.89831 -0.00001 -0.00060 0.00058 -0.00003 1.89828 A15 1.85844 0.00003 -0.00033 0.00081 0.00048 1.85892 A16 1.99084 0.00032 -0.00034 0.00096 0.00062 1.99147 A17 2.22203 -0.00037 0.00060 -0.00094 -0.00033 2.22170 A18 2.07005 0.00004 -0.00032 -0.00005 -0.00036 2.06969 A19 2.12541 -0.00004 -0.00001 -0.00006 -0.00008 2.12533 A20 2.12878 0.00003 0.00022 -0.00014 0.00008 2.12886 A21 2.02898 0.00002 -0.00020 0.00021 0.00000 2.02899 A22 2.14618 -0.00009 0.00018 -0.00027 -0.00009 2.14609 A23 2.11367 0.00007 0.00010 0.00002 0.00012 2.11379 A24 2.02334 0.00003 -0.00028 0.00024 -0.00004 2.02330 D1 -0.97862 -0.00001 -0.00603 -0.00719 -0.01323 -0.99185 D2 1.15380 -0.00008 -0.00620 -0.00700 -0.01320 1.14060 D3 -3.08077 -0.00008 -0.00663 -0.00647 -0.01310 -3.09387 D4 2.14628 -0.00002 -0.00760 -0.00635 -0.01396 2.13232 D5 -2.00448 -0.00009 -0.00777 -0.00616 -0.01393 -2.01841 D6 0.04413 -0.00009 -0.00820 -0.00563 -0.01383 0.03030 D7 -3.13087 0.00001 0.00143 -0.00114 0.00030 -3.13057 D8 0.01509 -0.00017 0.00024 -0.00435 -0.00411 0.01097 D9 -0.00657 0.00000 -0.00019 -0.00028 -0.00047 -0.00704 D10 3.13938 -0.00018 -0.00139 -0.00349 -0.00488 3.13450 D11 1.24835 -0.00014 0.00094 -0.00304 -0.00210 1.24626 D12 -2.91017 -0.00006 0.00195 -0.00355 -0.00159 -2.91176 D13 -0.89251 -0.00004 0.00134 -0.00301 -0.00167 -0.89418 D14 -0.89125 -0.00010 0.00148 -0.00411 -0.00263 -0.89388 D15 1.23342 -0.00001 0.00249 -0.00462 -0.00213 1.23129 D16 -3.03211 0.00000 0.00188 -0.00408 -0.00220 -3.03432 D17 -2.92698 -0.00013 0.00148 -0.00424 -0.00276 -2.92973 D18 -0.80231 -0.00005 0.00249 -0.00474 -0.00225 -0.80456 D19 1.21534 -0.00003 0.00188 -0.00420 -0.00232 1.21302 D20 -2.91682 -0.00007 -0.00191 0.00274 0.00083 -2.91599 D21 0.24974 -0.00001 0.00045 0.00369 0.00413 0.25388 D22 1.23050 -0.00003 -0.00266 0.00355 0.00090 1.23140 D23 -1.88612 0.00003 -0.00030 0.00450 0.00420 -1.88193 D24 -0.77785 -0.00016 -0.00214 0.00219 0.00005 -0.77780 D25 2.38871 -0.00010 0.00021 0.00314 0.00335 2.39206 D26 -0.02243 -0.00005 -0.00178 0.00022 -0.00156 -0.02399 D27 3.11883 -0.00016 -0.00344 -0.00030 -0.00374 3.11509 D28 -3.13806 0.00002 0.00067 0.00119 0.00186 -3.13620 D29 0.00321 -0.00010 -0.00099 0.00067 -0.00032 0.00288 Item Value Threshold Converged? Maximum Force 0.000367 0.000450 YES RMS Force 0.000108 0.000300 YES Maximum Displacement 0.030800 0.001800 NO RMS Displacement 0.007808 0.001200 NO Predicted change in Energy=-5.129344D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.584741 -0.340926 -1.983495 2 6 0 1.550684 -0.664143 -0.867677 3 1 0 0.357653 -1.148457 -2.655406 4 6 0 1.061067 -1.848729 -0.004117 5 1 0 2.531091 -0.892572 -1.273465 6 1 0 1.664680 0.206413 -0.231078 7 6 0 1.118668 -3.213585 -0.660616 8 1 0 1.654896 -1.891824 0.906674 9 1 0 0.038559 -1.651935 0.303289 10 1 0 0.576356 -3.979151 -0.131895 11 6 0 0.013849 0.832723 -2.155021 12 1 0 -0.675174 1.014191 -2.957933 13 1 0 0.210442 1.662377 -1.500582 14 6 0 1.768703 -3.544846 -1.756568 15 1 0 2.334863 -2.840635 -2.334780 16 1 0 1.760579 -4.553855 -2.122698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510817 0.000000 3 H 1.074774 2.203148 0.000000 4 C 2.533435 1.545543 2.830991 0.000000 5 H 2.144000 1.085376 2.588257 2.164822 0.000000 6 H 2.129980 1.084491 3.069423 2.153943 1.744995 7 C 3.207375 2.594064 2.970368 1.515633 2.785251 8 H 3.450158 2.160181 3.863140 1.088131 2.553278 9 H 2.691921 2.152537 3.018143 1.085702 3.045571 10 H 4.082300 3.532700 3.798522 2.188600 3.827681 11 C 1.316355 2.501944 2.072116 3.593500 3.176522 12 H 2.091234 3.484311 2.415637 4.464961 4.093081 13 H 2.094404 2.758535 3.042381 3.910350 3.459011 14 C 3.423209 3.022600 2.922611 2.539418 2.801639 15 H 3.071623 2.739424 2.622141 2.835212 2.227070 16 H 4.376156 4.092554 3.721386 3.506482 3.836649 6 7 8 9 10 6 H 0.000000 7 C 3.489845 0.000000 8 H 2.386876 2.119197 0.000000 9 H 2.526514 2.129437 1.741886 0.000000 10 H 4.325880 1.076912 2.568815 2.427869 0.000000 11 C 2.611333 4.452693 4.414767 3.495343 5.250103 12 H 3.682819 5.135136 5.367433 4.272377 5.872502 13 H 2.417907 5.030449 4.529202 3.777321 5.816703 14 C 4.050911 1.316582 3.136605 3.289304 2.061522 15 H 3.762872 2.102629 3.445233 3.693972 3.039946 16 H 5.123239 2.084720 4.034189 4.155949 2.386622 11 12 13 14 15 11 C 0.000000 12 H 1.073477 0.000000 13 H 1.074832 1.824372 0.000000 14 C 4.733010 5.310427 5.441404 0.000000 15 H 4.348905 4.930347 5.048382 1.072745 0.000000 16 H 5.662803 6.134627 6.436730 1.073414 1.819315 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.327888 -0.476506 -0.047773 2 6 0 0.507251 0.570866 0.667863 3 1 0 0.787527 -1.337583 -0.396622 4 6 0 -0.657295 1.089483 -0.205965 5 1 0 0.112882 0.169949 1.596183 6 1 0 1.145806 1.407792 0.928486 7 6 0 -1.800727 0.119504 -0.426978 8 1 0 -1.066937 1.989412 0.248292 9 1 0 -0.258692 1.385301 -1.171551 10 1 0 -2.484045 0.415130 -1.205067 11 6 0 2.621162 -0.380345 -0.273576 12 1 0 3.162251 -1.146347 -0.795893 13 1 0 3.194576 0.467795 0.053715 14 6 0 -2.044442 -0.990965 0.236987 15 1 0 -1.413938 -1.348483 1.027827 16 1 0 -2.902455 -1.595191 0.011284 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4012095 1.9506932 1.7328606 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 219.1212700411 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.689610991 A.U. after 9 cycles Convg = 0.6223D-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 0.000117521 -0.000133064 -0.000075563 2 6 -0.000103391 0.000130173 0.000009370 3 1 0.000070757 0.000001648 -0.000047994 4 6 0.000081339 -0.000002215 0.000139538 5 1 -0.000002086 -0.000031300 -0.000017352 6 1 0.000004242 0.000001132 -0.000000279 7 6 -0.000227775 -0.000070567 0.000203606 8 1 0.000017362 -0.000021454 -0.000048772 9 1 0.000021110 0.000046505 -0.000053882 10 1 0.000048621 -0.000006276 -0.000062213 11 6 -0.000091266 -0.000018640 0.000116869 12 1 0.000008390 -0.000021937 -0.000003202 13 1 0.000047699 0.000006111 -0.000034391 14 6 0.000025587 0.000053775 -0.000139324 15 1 -0.000048654 0.000060367 0.000000623 16 1 0.000030544 0.000005742 0.000012967 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227775 RMS 0.000074916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000338875 RMS 0.000078385 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 DE= -6.32D-06 DEPred=-5.13D-06 R= 1.23D+00 SS= 1.41D+00 RLast= 3.55D-02 DXNew= 3.0421D+00 1.0643D-01 Trust test= 1.23D+00 RLast= 3.55D-02 DXMaxT set to 1.81D+00 ITU= 1 1 1 1 1 1 0 1 0 0 Eigenvalues --- 0.00162 0.00248 0.01008 0.01290 0.01740 Eigenvalues --- 0.02674 0.02813 0.03380 0.03774 0.03986 Eigenvalues --- 0.04765 0.05312 0.05789 0.09103 0.09682 Eigenvalues --- 0.13190 0.13710 0.14639 0.15887 0.16000 Eigenvalues --- 0.16009 0.16086 0.16200 0.21082 0.21827 Eigenvalues --- 0.22788 0.25213 0.27832 0.29234 0.35866 Eigenvalues --- 0.36986 0.37123 0.37222 0.37230 0.37230 Eigenvalues --- 0.37234 0.37252 0.37288 0.37603 0.44956 Eigenvalues --- 0.54200 0.65298 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.05653623D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.38913 -0.38179 0.01588 -0.03706 0.01384 Iteration 1 RMS(Cart)= 0.00656196 RMS(Int)= 0.00002414 Iteration 2 RMS(Cart)= 0.00003759 RMS(Int)= 0.00000064 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85503 -0.00010 -0.00023 -0.00022 -0.00044 2.85459 R2 2.03103 0.00001 -0.00010 -0.00011 -0.00021 2.03082 R3 2.48755 -0.00003 0.00010 -0.00019 -0.00009 2.48746 R4 2.92065 0.00000 0.00041 0.00037 0.00078 2.92143 R5 2.05106 0.00001 -0.00020 0.00008 -0.00012 2.05094 R6 2.04939 0.00000 -0.00009 0.00000 -0.00009 2.04930 R7 2.86413 -0.00005 0.00030 -0.00022 0.00008 2.86421 R8 2.05627 -0.00003 -0.00005 -0.00011 -0.00016 2.05611 R9 2.05168 -0.00003 -0.00022 -0.00001 -0.00023 2.05145 R10 2.03507 -0.00005 0.00001 -0.00011 -0.00011 2.03496 R11 2.48798 0.00008 0.00014 0.00000 0.00014 2.48812 R12 2.02858 -0.00001 -0.00002 -0.00001 -0.00003 2.02855 R13 2.03114 -0.00001 -0.00002 0.00001 -0.00001 2.03113 R14 2.02719 0.00001 -0.00002 -0.00004 -0.00006 2.02713 R15 2.02846 -0.00001 0.00000 0.00000 -0.00001 2.02845 A1 2.02202 0.00000 -0.00013 0.00003 -0.00010 2.02192 A2 2.17033 -0.00003 -0.00008 -0.00011 -0.00019 2.17014 A3 2.09070 0.00003 0.00021 0.00005 0.00026 2.09097 A4 1.95421 -0.00007 -0.00030 0.00047 0.00017 1.95439 A5 1.92455 -0.00005 0.00003 -0.00003 0.00000 1.92455 A6 1.90605 0.00010 0.00007 0.00004 0.00011 1.90616 A7 1.91107 0.00003 -0.00003 -0.00025 -0.00029 1.91078 A8 1.89713 0.00000 0.00017 -0.00041 -0.00024 1.89689 A9 1.86864 0.00000 0.00009 0.00016 0.00025 1.86888 A10 2.02211 -0.00025 -0.00001 -0.00025 -0.00026 2.02184 A11 1.90197 0.00004 -0.00033 0.00000 -0.00033 1.90164 A12 1.89402 0.00006 -0.00020 -0.00039 -0.00059 1.89344 A13 1.88195 0.00012 0.00067 -0.00049 0.00017 1.88212 A14 1.89828 0.00005 -0.00026 0.00066 0.00040 1.89868 A15 1.85892 0.00000 0.00016 0.00055 0.00070 1.85962 A16 1.99147 0.00023 0.00025 0.00050 0.00075 1.99221 A17 2.22170 -0.00034 -0.00016 -0.00055 -0.00072 2.22098 A18 2.06969 0.00011 -0.00012 0.00005 -0.00006 2.06963 A19 2.12533 -0.00003 -0.00004 -0.00006 -0.00010 2.12523 A20 2.12886 0.00000 -0.00004 0.00009 0.00005 2.12891 A21 2.02899 0.00002 0.00008 -0.00002 0.00005 2.02904 A22 2.14609 -0.00008 -0.00004 -0.00017 -0.00021 2.14589 A23 2.11379 0.00005 -0.00002 0.00021 0.00019 2.11398 A24 2.02330 0.00003 0.00006 -0.00004 0.00002 2.02331 D1 -0.99185 -0.00001 -0.00505 -0.00602 -0.01106 -1.00292 D2 1.14060 -0.00006 -0.00528 -0.00603 -0.01131 1.12929 D3 -3.09387 -0.00003 -0.00512 -0.00583 -0.01095 -3.10482 D4 2.13232 -0.00002 -0.00570 -0.00715 -0.01286 2.11946 D5 -2.01841 -0.00006 -0.00594 -0.00717 -0.01311 -2.03152 D6 0.03030 -0.00003 -0.00577 -0.00697 -0.01274 0.01756 D7 -3.13057 0.00000 0.00062 0.00004 0.00065 -3.12992 D8 0.01097 0.00005 -0.00114 0.00361 0.00247 0.01345 D9 -0.00704 0.00000 -0.00007 -0.00114 -0.00121 -0.00825 D10 3.13450 0.00005 -0.00182 0.00243 0.00061 3.13511 D11 1.24626 -0.00014 -0.00126 -0.00253 -0.00379 1.24246 D12 -2.91176 -0.00012 -0.00066 -0.00335 -0.00401 -2.91576 D13 -0.89418 -0.00007 -0.00075 -0.00291 -0.00367 -0.89785 D14 -0.89388 -0.00005 -0.00107 -0.00263 -0.00370 -0.89758 D15 1.23129 -0.00003 -0.00046 -0.00346 -0.00392 1.22737 D16 -3.03432 0.00002 -0.00056 -0.00302 -0.00358 -3.03790 D17 -2.92973 -0.00006 -0.00126 -0.00245 -0.00370 -2.93343 D18 -0.80456 -0.00005 -0.00065 -0.00327 -0.00392 -0.80848 D19 1.21302 0.00000 -0.00075 -0.00283 -0.00358 1.20944 D20 -2.91599 -0.00003 0.00115 -0.00116 -0.00002 -2.91600 D21 0.25388 -0.00005 0.00260 -0.00125 0.00134 0.25522 D22 1.23140 0.00000 0.00107 -0.00061 0.00046 1.23186 D23 -1.88193 -0.00002 0.00252 -0.00070 0.00182 -1.88011 D24 -0.77780 -0.00009 0.00067 -0.00133 -0.00066 -0.77846 D25 2.39206 -0.00011 0.00212 -0.00142 0.00069 2.39276 D26 -0.02399 -0.00003 -0.00086 0.00024 -0.00062 -0.02461 D27 3.11509 -0.00001 -0.00189 0.00008 -0.00181 3.11328 D28 -3.13620 -0.00006 0.00065 0.00013 0.00078 -3.13542 D29 0.00288 -0.00004 -0.00039 -0.00003 -0.00041 0.00247 Item Value Threshold Converged? Maximum Force 0.000339 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.028533 0.001800 NO RMS Displacement 0.006568 0.001200 NO Predicted change in Energy=-2.678866D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.590704 -0.341135 -1.986426 2 6 0 1.554006 -0.663515 -0.868402 3 1 0 0.372752 -1.146410 -2.663873 4 6 0 1.061945 -1.846986 -0.003964 5 1 0 2.534968 -0.893323 -1.271893 6 1 0 1.667249 0.207635 -0.232562 7 6 0 1.115423 -3.211955 -0.660671 8 1 0 1.656829 -1.891378 0.905974 9 1 0 0.040350 -1.646954 0.303952 10 1 0 0.571895 -3.976682 -0.132097 11 6 0 0.010382 0.828632 -2.152361 12 1 0 -0.676852 1.009503 -2.956922 13 1 0 0.198291 1.655980 -1.492485 14 6 0 1.765055 -3.544229 -1.756642 15 1 0 2.332883 -2.840906 -2.334239 16 1 0 1.755777 -4.553231 -2.122757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510582 0.000000 3 H 1.074666 2.202786 0.000000 4 C 2.533735 1.545957 2.835650 0.000000 5 H 2.143743 1.085312 2.583959 2.164929 0.000000 6 H 2.129821 1.084445 3.069273 2.154094 1.745066 7 C 3.205397 2.594235 2.971676 1.515673 2.786532 8 H 3.450486 2.160239 3.866218 1.088046 2.551539 9 H 2.693304 2.152375 3.028039 1.085578 3.045384 10 H 4.081188 3.533237 3.802629 2.189102 3.828825 11 C 1.316306 2.501565 2.072136 3.588917 3.180234 12 H 2.091119 3.483910 2.415679 4.461267 4.095834 13 H 2.094381 2.758170 3.042363 3.902866 3.465207 14 C 3.419315 3.021923 2.917381 2.539070 2.802687 15 H 3.066761 2.737948 2.611914 2.834316 2.227667 16 H 4.372383 4.091943 3.716449 3.506343 3.837452 6 7 8 9 10 6 H 0.000000 7 C 3.490185 0.000000 8 H 2.387934 2.119297 0.000000 9 H 2.524707 2.129673 1.742176 0.000000 10 H 4.326477 1.076856 2.569663 2.429055 0.000000 11 C 2.610838 4.446639 4.411650 3.487534 5.242881 12 H 3.682382 5.128911 5.364992 4.266666 5.865240 13 H 2.417218 5.022931 4.523680 3.763177 5.806644 14 C 4.050786 1.316655 3.135786 3.289423 2.061503 15 H 3.762144 2.102551 3.443492 3.693411 3.039819 16 H 5.123136 2.084891 4.033418 4.156687 2.386779 11 12 13 14 15 11 C 0.000000 12 H 1.073463 0.000000 13 H 1.074826 1.824386 0.000000 14 C 4.728360 5.304720 5.437527 0.000000 15 H 4.346563 4.926651 5.048467 1.072712 0.000000 16 H 5.657890 6.128419 6.432519 1.073411 1.819294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.326509 -0.479385 -0.041410 2 6 0 0.507286 0.571311 0.670466 3 1 0 0.786684 -1.345112 -0.379068 4 6 0 -0.655778 1.090098 -0.205962 5 1 0 0.111038 0.173590 1.599287 6 1 0 1.147030 1.407789 0.929414 7 6 0 -1.798406 0.119683 -0.429475 8 1 0 -1.066424 1.989617 0.247999 9 1 0 -0.254630 1.385923 -1.170352 10 1 0 -2.480646 0.414484 -1.208745 11 6 0 2.617497 -0.379859 -0.278278 12 1 0 3.157613 -1.148314 -0.797963 13 1 0 3.190217 0.472810 0.038265 14 6 0 -2.043097 -0.990166 0.235313 15 1 0 -1.413962 -1.346366 1.027790 16 1 0 -2.900978 -1.594510 0.009441 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3855099 1.9541703 1.7357891 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 219.1610868729 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.689614324 A.U. after 9 cycles Convg = 0.5502D-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 -0.000013967 -0.000196097 0.000056013 2 6 -0.000031015 -0.000006416 0.000106469 3 1 0.000010273 0.000006962 -0.000103364 4 6 0.000066973 0.000125025 -0.000113569 5 1 0.000050165 -0.000010314 -0.000016804 6 1 0.000008317 0.000008697 0.000037642 7 6 -0.000015836 -0.000064221 0.000113885 8 1 0.000003629 -0.000031168 0.000013024 9 1 -0.000036111 0.000017526 0.000002863 10 1 -0.000006983 0.000017064 -0.000027957 11 6 0.000016209 0.000073092 -0.000036683 12 1 -0.000029327 -0.000014908 0.000012095 13 1 0.000007153 -0.000009550 0.000001878 14 6 0.000033585 0.000010316 -0.000007036 15 1 -0.000038157 0.000059418 -0.000026076 16 1 -0.000024910 0.000014574 -0.000012382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000196097 RMS 0.000053996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000171023 RMS 0.000051209 Search for a local minimum. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 DE= -3.33D-06 DEPred=-2.68D-06 R= 1.24D+00 SS= 1.41D+00 RLast= 3.19D-02 DXNew= 3.0421D+00 9.5825D-02 Trust test= 1.24D+00 RLast= 3.19D-02 DXMaxT set to 1.81D+00 ITU= 1 1 1 1 1 1 1 0 1 0 0 Eigenvalues --- 0.00166 0.00245 0.00759 0.01286 0.01727 Eigenvalues --- 0.02745 0.02819 0.03402 0.03728 0.04065 Eigenvalues --- 0.04775 0.05264 0.05481 0.09068 0.09802 Eigenvalues --- 0.13272 0.13694 0.14374 0.15850 0.16000 Eigenvalues --- 0.16015 0.16101 0.16646 0.20662 0.21649 Eigenvalues --- 0.22619 0.25535 0.28388 0.29561 0.35673 Eigenvalues --- 0.37063 0.37181 0.37220 0.37229 0.37230 Eigenvalues --- 0.37237 0.37273 0.37312 0.37901 0.42244 Eigenvalues --- 0.54361 0.66138 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-4.59066527D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.43293 -0.29264 -0.09320 -0.05298 0.00589 Iteration 1 RMS(Cart)= 0.00417631 RMS(Int)= 0.00000713 Iteration 2 RMS(Cart)= 0.00001062 RMS(Int)= 0.00000028 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85459 0.00003 -0.00005 0.00009 0.00004 2.85462 R2 2.03082 0.00006 -0.00017 0.00015 -0.00002 2.03080 R3 2.48746 0.00005 0.00007 0.00003 0.00010 2.48756 R4 2.92143 -0.00014 0.00050 -0.00052 -0.00001 2.92142 R5 2.05094 0.00005 -0.00015 0.00024 0.00008 2.05102 R6 2.04930 0.00003 -0.00014 0.00015 0.00002 2.04932 R7 2.86421 -0.00005 0.00010 -0.00018 -0.00007 2.86414 R8 2.05611 0.00001 -0.00017 0.00011 -0.00005 2.05606 R9 2.05145 0.00004 -0.00018 0.00018 0.00000 2.05144 R10 2.03496 -0.00002 -0.00006 -0.00002 -0.00008 2.03488 R11 2.48812 0.00000 0.00016 -0.00009 0.00007 2.48819 R12 2.02855 0.00001 -0.00002 0.00004 0.00001 2.02856 R13 2.03113 0.00000 -0.00001 0.00000 -0.00001 2.03112 R14 2.02713 0.00003 -0.00004 0.00007 0.00003 2.02716 R15 2.02845 -0.00001 -0.00001 -0.00001 -0.00002 2.02843 A1 2.02192 0.00007 -0.00008 0.00054 0.00046 2.02238 A2 2.17014 -0.00003 -0.00011 -0.00016 -0.00027 2.16987 A3 2.09097 -0.00003 0.00018 -0.00036 -0.00018 2.09079 A4 1.95439 -0.00011 0.00006 -0.00016 -0.00010 1.95428 A5 1.92455 -0.00001 0.00021 0.00005 0.00026 1.92481 A6 1.90616 0.00009 -0.00009 0.00027 0.00018 1.90633 A7 1.91078 0.00005 -0.00022 0.00017 -0.00005 1.91074 A8 1.89689 0.00000 -0.00011 -0.00031 -0.00043 1.89646 A9 1.86888 -0.00001 0.00015 -0.00002 0.00014 1.86902 A10 2.02184 -0.00013 -0.00032 0.00012 -0.00020 2.02164 A11 1.90164 0.00004 -0.00020 0.00008 -0.00012 1.90151 A12 1.89344 0.00005 -0.00026 0.00009 -0.00017 1.89327 A13 1.88212 0.00006 0.00012 -0.00004 0.00008 1.88219 A14 1.89868 0.00001 0.00028 -0.00009 0.00019 1.89887 A15 1.85962 -0.00002 0.00045 -0.00017 0.00027 1.85990 A16 1.99221 0.00009 0.00052 -0.00009 0.00043 1.99265 A17 2.22098 -0.00017 -0.00054 -0.00006 -0.00061 2.22038 A18 2.06963 0.00008 0.00001 0.00018 0.00018 2.06981 A19 2.12523 0.00000 -0.00006 0.00006 0.00000 2.12523 A20 2.12891 -0.00001 -0.00003 0.00001 -0.00003 2.12888 A21 2.02904 0.00001 0.00009 -0.00006 0.00003 2.02907 A22 2.14589 -0.00005 -0.00016 -0.00006 -0.00022 2.14567 A23 2.11398 0.00002 0.00006 0.00009 0.00015 2.11413 A24 2.02331 0.00002 0.00010 -0.00002 0.00007 2.02339 D1 -1.00292 -0.00002 -0.00294 -0.00259 -0.00553 -1.00845 D2 1.12929 -0.00004 -0.00303 -0.00245 -0.00548 1.12381 D3 -3.10482 -0.00001 -0.00277 -0.00228 -0.00505 -3.10987 D4 2.11946 0.00000 -0.00334 -0.00168 -0.00502 2.11445 D5 -2.03152 -0.00002 -0.00343 -0.00153 -0.00496 -2.03647 D6 0.01756 0.00001 -0.00317 -0.00136 -0.00453 0.01303 D7 -3.12992 0.00002 -0.00011 0.00115 0.00104 -3.12888 D8 0.01345 -0.00001 0.00033 -0.00122 -0.00089 0.01256 D9 -0.00825 0.00004 -0.00053 0.00211 0.00158 -0.00667 D10 3.13511 0.00001 -0.00008 -0.00026 -0.00034 3.13477 D11 1.24246 -0.00008 -0.00251 0.00002 -0.00250 1.23997 D12 -2.91576 -0.00007 -0.00274 0.00011 -0.00264 -2.91840 D13 -0.89785 -0.00004 -0.00246 -0.00001 -0.00247 -0.90032 D14 -0.89758 -0.00003 -0.00267 -0.00006 -0.00273 -0.90031 D15 1.22737 -0.00002 -0.00290 0.00003 -0.00287 1.22450 D16 -3.03790 0.00001 -0.00261 -0.00009 -0.00270 -3.04060 D17 -2.93343 -0.00003 -0.00266 0.00004 -0.00263 -2.93606 D18 -0.80848 -0.00003 -0.00290 0.00013 -0.00277 -0.81124 D19 1.20944 0.00000 -0.00261 0.00001 -0.00260 1.20684 D20 -2.91600 0.00000 -0.00021 -0.00253 -0.00274 -2.91874 D21 0.25522 -0.00005 0.00029 -0.00346 -0.00317 0.25205 D22 1.23186 0.00000 0.00019 -0.00268 -0.00249 1.22936 D23 -1.88011 -0.00005 0.00068 -0.00361 -0.00293 -1.88304 D24 -0.77846 -0.00002 -0.00055 -0.00241 -0.00295 -0.78142 D25 2.39276 -0.00007 -0.00005 -0.00334 -0.00339 2.38937 D26 -0.02461 -0.00003 0.00005 -0.00018 -0.00013 -0.02474 D27 3.11328 0.00005 -0.00049 0.00096 0.00046 3.11374 D28 -3.13542 -0.00007 0.00056 -0.00114 -0.00058 -3.13600 D29 0.00247 0.00000 0.00002 -0.00001 0.00001 0.00248 Item Value Threshold Converged? Maximum Force 0.000171 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.017152 0.001800 NO RMS Displacement 0.004179 0.001200 NO Predicted change in Energy=-1.104595D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.594460 -0.342300 -1.987732 2 6 0 1.555851 -0.663300 -0.867642 3 1 0 0.381828 -1.146470 -2.668158 4 6 0 1.062506 -1.846147 -0.003091 5 1 0 2.537779 -0.893131 -1.268879 6 1 0 1.667376 0.208239 -0.232015 7 6 0 1.114573 -3.211072 -0.659918 8 1 0 1.657512 -1.891095 0.906707 9 1 0 0.041137 -1.644814 0.304717 10 1 0 0.572609 -3.976166 -0.130357 11 6 0 0.010002 0.825643 -2.152424 12 1 0 -0.676404 1.005530 -2.957921 13 1 0 0.192221 1.651824 -1.489505 14 6 0 1.761472 -3.542396 -1.757837 15 1 0 2.327115 -2.838210 -2.336555 16 1 0 1.751621 -4.551089 -2.124758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510600 0.000000 3 H 1.074654 2.203097 0.000000 4 C 2.533658 1.545951 2.838212 0.000000 5 H 2.143981 1.085356 2.582690 2.164923 0.000000 6 H 2.129973 1.084454 3.069635 2.153782 1.745195 7 C 3.203663 2.594034 2.971956 1.515635 2.787328 8 H 3.450598 2.160123 3.868009 1.088019 2.550290 9 H 2.694073 2.152244 3.033545 1.085576 3.045399 10 H 4.081091 3.533473 3.805786 2.189332 3.829260 11 C 1.316361 2.501452 2.072068 3.586901 3.181901 12 H 2.091174 3.483851 2.415559 4.459472 4.097407 13 H 2.094411 2.757898 3.042306 3.899055 3.468014 14 C 3.413998 3.020582 2.910766 2.538690 2.803629 15 H 3.058323 2.735468 2.599247 2.833457 2.228821 16 H 4.367116 4.090668 3.709857 3.506146 3.838128 6 7 8 9 10 6 H 0.000000 7 C 3.490039 0.000000 8 H 2.388302 2.119301 0.000000 9 H 2.523200 2.129776 1.742331 0.000000 10 H 4.326441 1.076814 2.569054 2.430422 0.000000 11 C 2.610756 4.443277 4.410582 3.484489 5.240482 12 H 3.682328 5.125246 5.364042 4.264269 5.862802 13 H 2.416879 5.018636 4.521193 3.756312 5.802263 14 C 4.050216 1.316693 3.136463 3.288540 2.061612 15 H 3.761010 2.102474 3.444437 3.691369 3.039827 16 H 5.122575 2.085002 4.034130 4.156265 2.387100 11 12 13 14 15 11 C 0.000000 12 H 1.073470 0.000000 13 H 1.074821 1.824404 0.000000 14 C 4.722617 5.297836 5.432722 0.000000 15 H 4.338979 4.917475 5.043379 1.072728 0.000000 16 H 5.651836 6.120905 6.427395 1.073401 1.819342 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.324884 -0.480338 -0.038174 2 6 0 0.507011 0.573133 0.671189 3 1 0 0.785411 -1.348952 -0.368869 4 6 0 -0.655722 1.090756 -0.206355 5 1 0 0.110535 0.178549 1.601301 6 1 0 1.147491 1.409910 0.927372 7 6 0 -1.797681 0.119542 -0.429568 8 1 0 -1.066969 1.990383 0.246782 9 1 0 -0.253949 1.385858 -1.170704 10 1 0 -2.481383 0.414192 -1.207554 11 6 0 2.614890 -0.380121 -0.280344 12 1 0 3.154073 -1.150091 -0.798769 13 1 0 3.187285 0.475450 0.028857 14 6 0 -2.039615 -0.991429 0.234428 15 1 0 -1.408326 -1.347519 1.025263 16 1 0 -2.896778 -1.597038 0.009263 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3712894 1.9578936 1.7380335 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 219.2016010633 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.689615512 A.U. after 9 cycles Convg = 0.3635D-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 0.000037710 -0.000025487 -0.000009528 2 6 -0.000041801 -0.000049410 0.000116798 3 1 -0.000017419 0.000010444 -0.000045629 4 6 0.000065056 0.000097858 -0.000140113 5 1 0.000017629 0.000003629 -0.000018811 6 1 0.000006045 0.000025177 0.000000565 7 6 0.000056090 -0.000032839 0.000015053 8 1 -0.000007974 -0.000031474 0.000041118 9 1 -0.000039910 -0.000003792 0.000015823 10 1 -0.000014063 0.000011764 -0.000000399 11 6 -0.000088649 -0.000031136 0.000062485 12 1 0.000020834 0.000004397 -0.000020016 13 1 0.000043340 0.000009074 -0.000027242 14 6 -0.000010343 -0.000009747 0.000020379 15 1 -0.000011766 0.000016353 -0.000006645 16 1 -0.000014779 0.000005187 -0.000003838 ------------------------------------------------------------------- Cartesian Forces: Max 0.000140113 RMS 0.000041903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000080694 RMS 0.000020854 Search for a local minimum. Step number 12 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 DE= -1.19D-06 DEPred=-1.10D-06 R= 1.08D+00 SS= 1.41D+00 RLast= 1.67D-02 DXNew= 3.0421D+00 5.0122D-02 Trust test= 1.08D+00 RLast= 1.67D-02 DXMaxT set to 1.81D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 0 Eigenvalues --- 0.00169 0.00235 0.00684 0.01287 0.01696 Eigenvalues --- 0.02800 0.02878 0.03580 0.03859 0.04068 Eigenvalues --- 0.04790 0.05092 0.05355 0.09203 0.09943 Eigenvalues --- 0.13232 0.13693 0.14319 0.15873 0.16000 Eigenvalues --- 0.16016 0.16113 0.16732 0.20648 0.21676 Eigenvalues --- 0.22705 0.26005 0.28418 0.29583 0.35948 Eigenvalues --- 0.37082 0.37164 0.37229 0.37230 0.37231 Eigenvalues --- 0.37240 0.37265 0.37345 0.38102 0.41617 Eigenvalues --- 0.54344 0.66155 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-8.02937997D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.14068 -0.03456 -0.30305 0.18225 0.01468 Iteration 1 RMS(Cart)= 0.00141334 RMS(Int)= 0.00000120 Iteration 2 RMS(Cart)= 0.00000181 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85462 0.00003 0.00001 0.00008 0.00010 2.85472 R2 2.03080 0.00002 0.00005 -0.00001 0.00004 2.03084 R3 2.48756 -0.00001 -0.00003 0.00004 0.00001 2.48757 R4 2.92142 -0.00008 -0.00011 -0.00018 -0.00030 2.92113 R5 2.05102 0.00002 0.00006 0.00002 0.00009 2.05111 R6 2.04932 0.00002 0.00006 -0.00001 0.00005 2.04937 R7 2.86414 0.00000 -0.00009 0.00005 -0.00004 2.86410 R8 2.05606 0.00003 0.00002 0.00006 0.00008 2.05614 R9 2.05144 0.00004 0.00005 0.00007 0.00013 2.05157 R10 2.03488 0.00000 -0.00001 0.00001 0.00000 2.03488 R11 2.48819 -0.00003 -0.00003 -0.00001 -0.00004 2.48815 R12 2.02856 0.00000 0.00001 0.00000 0.00001 2.02857 R13 2.03112 0.00000 0.00000 -0.00001 0.00000 2.03111 R14 2.02716 0.00001 0.00002 0.00000 0.00002 2.02718 R15 2.02843 0.00000 0.00000 0.00000 -0.00001 2.02843 A1 2.02238 0.00005 0.00017 0.00016 0.00033 2.02271 A2 2.16987 -0.00002 -0.00007 -0.00003 -0.00011 2.16977 A3 2.09079 -0.00003 -0.00010 -0.00013 -0.00022 2.09056 A4 1.95428 -0.00002 0.00004 -0.00004 0.00000 1.95428 A5 1.92481 -0.00001 -0.00011 0.00008 -0.00003 1.92478 A6 1.90633 0.00001 0.00016 -0.00030 -0.00014 1.90619 A7 1.91074 0.00001 0.00003 0.00004 0.00007 1.91080 A8 1.89646 0.00002 -0.00013 0.00025 0.00012 1.89658 A9 1.86902 -0.00001 0.00001 -0.00003 -0.00002 1.86900 A10 2.02164 0.00002 -0.00002 0.00022 0.00019 2.02183 A11 1.90151 0.00002 0.00005 0.00019 0.00024 1.90175 A12 1.89327 0.00000 0.00002 0.00003 0.00005 1.89332 A13 1.88219 -0.00002 -0.00009 -0.00004 -0.00013 1.88206 A14 1.89887 -0.00002 0.00005 -0.00025 -0.00020 1.89867 A15 1.85990 -0.00001 0.00000 -0.00018 -0.00018 1.85972 A16 1.99265 -0.00001 -0.00001 -0.00008 -0.00009 1.99256 A17 2.22038 0.00000 -0.00004 0.00006 0.00001 2.22039 A18 2.06981 0.00001 0.00006 0.00003 0.00009 2.06990 A19 2.12523 0.00000 0.00000 -0.00001 0.00000 2.12523 A20 2.12888 -0.00001 0.00001 -0.00003 -0.00002 2.12886 A21 2.02907 0.00001 -0.00001 0.00003 0.00002 2.02909 A22 2.14567 -0.00001 -0.00002 -0.00006 -0.00008 2.14559 A23 2.11413 0.00000 0.00003 0.00000 0.00003 2.11416 A24 2.02339 0.00001 -0.00001 0.00006 0.00004 2.02343 D1 -1.00845 0.00000 -0.00022 0.00005 -0.00017 -1.00861 D2 1.12381 0.00000 -0.00024 0.00014 -0.00010 1.12371 D3 -3.10987 -0.00001 -0.00019 -0.00003 -0.00022 -3.11009 D4 2.11445 0.00001 -0.00031 0.00021 -0.00009 2.11435 D5 -2.03647 0.00000 -0.00032 0.00030 -0.00003 -2.03650 D6 0.01303 -0.00001 -0.00028 0.00013 -0.00015 0.01288 D7 -3.12888 -0.00003 0.00025 -0.00110 -0.00085 -3.12973 D8 0.01256 0.00004 0.00096 -0.00013 0.00083 0.01339 D9 -0.00667 -0.00002 0.00016 -0.00093 -0.00077 -0.00744 D10 3.13477 0.00005 0.00087 0.00004 0.00091 3.13568 D11 1.23997 -0.00001 -0.00018 0.00035 0.00017 1.24014 D12 -2.91840 -0.00001 -0.00028 0.00060 0.00032 -2.91808 D13 -0.90032 -0.00001 -0.00024 0.00051 0.00026 -0.90005 D14 -0.90031 0.00000 -0.00008 0.00025 0.00016 -0.90015 D15 1.22450 0.00000 -0.00018 0.00049 0.00031 1.22481 D16 -3.04060 0.00001 -0.00015 0.00040 0.00025 -3.04035 D17 -2.93606 -0.00001 -0.00004 0.00012 0.00008 -2.93598 D18 -0.81124 -0.00001 -0.00014 0.00036 0.00022 -0.81102 D19 1.20684 0.00000 -0.00010 0.00027 0.00016 1.20701 D20 -2.91874 0.00001 -0.00060 -0.00186 -0.00246 -2.92120 D21 0.25205 -0.00001 -0.00100 -0.00205 -0.00306 0.24899 D22 1.22936 -0.00002 -0.00058 -0.00222 -0.00280 1.22656 D23 -1.88304 -0.00004 -0.00098 -0.00241 -0.00339 -1.88643 D24 -0.78142 0.00001 -0.00055 -0.00187 -0.00242 -0.78383 D25 2.38937 -0.00001 -0.00096 -0.00206 -0.00301 2.38636 D26 -0.02474 0.00000 0.00009 0.00018 0.00027 -0.02447 D27 3.11374 0.00002 0.00038 0.00010 0.00048 3.11422 D28 -3.13600 -0.00002 -0.00033 -0.00001 -0.00035 -3.13635 D29 0.00248 0.00000 -0.00004 -0.00010 -0.00014 0.00234 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.006164 0.001800 NO RMS Displacement 0.001413 0.001200 NO Predicted change in Energy=-1.793506D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.594923 -0.342588 -1.987717 2 6 0 1.555870 -0.663328 -0.867103 3 1 0 0.382756 -1.146579 -2.668530 4 6 0 1.062460 -1.846183 -0.002880 5 1 0 2.538112 -0.892834 -1.267886 6 1 0 1.666785 0.208362 -0.231533 7 6 0 1.115340 -3.211232 -0.659335 8 1 0 1.656691 -1.890967 0.907483 9 1 0 0.040726 -1.645282 0.304235 10 1 0 0.575251 -3.976827 -0.128590 11 6 0 0.010213 0.825216 -2.152543 12 1 0 -0.675262 1.005245 -2.958807 13 1 0 0.192461 1.651574 -1.489856 14 6 0 1.760409 -3.541900 -1.758501 15 1 0 2.323854 -2.836991 -2.338504 16 1 0 1.751069 -4.550637 -2.125303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510651 0.000000 3 H 1.074673 2.203376 0.000000 4 C 2.533567 1.545795 2.838509 0.000000 5 H 2.144041 1.085403 2.582973 2.164870 0.000000 6 H 2.129934 1.084479 3.069781 2.153752 1.745242 7 C 3.203833 2.594042 2.972597 1.515616 2.787397 8 H 3.450654 2.160190 3.868448 1.088061 2.550569 9 H 2.693917 2.152191 3.033648 1.085643 3.045435 10 H 4.082209 3.533595 3.807710 2.189251 3.829077 11 C 1.316366 2.501434 2.071957 3.586732 3.181916 12 H 2.091181 3.483864 2.415369 4.459576 4.097278 13 H 2.094404 2.757803 3.042228 3.899013 3.467761 14 C 3.412696 3.020366 2.909234 2.538661 2.804118 15 H 3.055208 2.734892 2.595047 2.833364 2.229771 16 H 4.366152 4.090519 3.708772 3.506129 3.838506 6 7 8 9 10 6 H 0.000000 7 C 3.490091 0.000000 8 H 2.388439 2.119217 0.000000 9 H 2.523314 2.129663 1.742301 0.000000 10 H 4.326414 1.076812 2.567834 2.430876 0.000000 11 C 2.610559 4.443409 4.410476 3.484257 5.241686 12 H 3.682150 5.125671 5.364163 4.264431 5.864721 13 H 2.416583 5.018801 4.521151 3.756467 5.803316 14 C 4.050292 1.316670 3.137485 3.287758 2.061643 15 H 3.761016 2.102419 3.446229 3.690110 3.039828 16 H 5.122650 2.084998 4.034916 4.155601 2.387189 11 12 13 14 15 11 C 0.000000 12 H 1.073475 0.000000 13 H 1.074820 1.824418 0.000000 14 C 4.721246 5.296202 5.431649 0.000000 15 H 4.335813 4.913476 5.040859 1.072739 0.000000 16 H 5.650763 6.119611 6.426545 1.073397 1.819373 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.324615 -0.480236 -0.037977 2 6 0 0.506957 0.573761 0.670961 3 1 0 0.785337 -1.349277 -0.367931 4 6 0 -0.655910 1.090779 -0.206487 5 1 0 0.110804 0.179780 1.601521 6 1 0 1.147682 1.410613 0.926389 7 6 0 -1.798192 0.119742 -0.428678 8 1 0 -1.066971 1.990954 0.245831 9 1 0 -0.254485 1.385015 -1.171320 10 1 0 -2.483317 0.415310 -1.205059 11 6 0 2.614537 -0.380044 -0.280633 12 1 0 3.153792 -1.150664 -0.798027 13 1 0 3.187070 0.475470 0.028460 14 6 0 -2.038459 -0.992314 0.234062 15 1 0 -1.405416 -1.349384 1.023065 16 1 0 -2.895782 -1.597944 0.009582 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3694111 1.9586145 1.7381965 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 219.2087218507 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.689615732 A.U. after 8 cycles Convg = 0.7430D-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 0.000008562 -0.000004403 -0.000014106 2 6 -0.000018475 -0.000019413 0.000048109 3 1 -0.000005029 0.000004650 -0.000008438 4 6 0.000012646 0.000031927 -0.000032714 5 1 -0.000006977 0.000001300 -0.000007651 6 1 0.000003088 0.000002746 -0.000001545 7 6 0.000026642 -0.000002892 -0.000000668 8 1 -0.000005108 -0.000010930 0.000009418 9 1 -0.000010012 0.000000062 0.000005469 10 1 -0.000004540 0.000005368 0.000004475 11 6 0.000018367 0.000011877 -0.000014344 12 1 -0.000014663 -0.000009596 0.000012255 13 1 0.000001140 -0.000002700 0.000002048 14 6 0.000005672 -0.000010571 -0.000001816 15 1 -0.000003630 0.000000412 0.000001410 16 1 -0.000007684 0.000002163 -0.000001901 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048109 RMS 0.000013195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000025483 RMS 0.000007556 Search for a local minimum. Step number 13 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 7 8 9 10 11 12 13 DE= -2.20D-07 DEPred=-1.79D-07 R= 1.23D+00 Trust test= 1.23D+00 RLast= 7.36D-03 DXMaxT set to 1.81D+00 ITU= 0 1 1 1 1 1 1 1 1 0 1 0 0 Eigenvalues --- 0.00167 0.00204 0.00704 0.01317 0.01679 Eigenvalues --- 0.02824 0.03037 0.03742 0.04034 0.04251 Eigenvalues --- 0.04777 0.05018 0.05316 0.09089 0.09660 Eigenvalues --- 0.13169 0.13681 0.14364 0.15926 0.16001 Eigenvalues --- 0.16007 0.16075 0.16203 0.20791 0.21913 Eigenvalues --- 0.22753 0.25527 0.27751 0.28676 0.35813 Eigenvalues --- 0.36994 0.37132 0.37202 0.37230 0.37231 Eigenvalues --- 0.37234 0.37286 0.37303 0.37633 0.41826 Eigenvalues --- 0.54337 0.66179 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.18745319D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.00566 0.07161 -0.12398 0.01729 0.02942 Iteration 1 RMS(Cart)= 0.00048007 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85472 0.00001 0.00004 0.00001 0.00005 2.85477 R2 2.03084 0.00000 0.00002 -0.00001 0.00001 2.03085 R3 2.48757 0.00000 0.00001 -0.00002 -0.00001 2.48756 R4 2.92113 -0.00003 -0.00007 -0.00007 -0.00013 2.92100 R5 2.05111 0.00000 0.00002 -0.00001 0.00001 2.05112 R6 2.04937 0.00000 0.00001 -0.00001 0.00001 2.04937 R7 2.86410 0.00000 -0.00002 0.00002 0.00000 2.86410 R8 2.05614 0.00001 0.00001 0.00002 0.00003 2.05616 R9 2.05157 0.00001 0.00002 0.00003 0.00005 2.05162 R10 2.03488 0.00000 0.00000 0.00000 0.00000 2.03488 R11 2.48815 0.00000 0.00000 0.00000 -0.00001 2.48814 R12 2.02857 0.00000 0.00000 -0.00001 0.00000 2.02857 R13 2.03111 0.00000 0.00000 0.00000 0.00000 2.03111 R14 2.02718 0.00000 0.00001 -0.00001 0.00000 2.02718 R15 2.02843 0.00000 0.00000 0.00000 0.00000 2.02842 A1 2.02271 0.00002 0.00006 0.00005 0.00011 2.02282 A2 2.16977 -0.00001 -0.00002 -0.00003 -0.00005 2.16972 A3 2.09056 0.00000 -0.00004 -0.00002 -0.00006 2.09050 A4 1.95428 0.00001 -0.00001 0.00007 0.00005 1.95433 A5 1.92478 -0.00001 0.00000 -0.00011 -0.00011 1.92467 A6 1.90619 0.00000 0.00003 -0.00006 -0.00004 1.90616 A7 1.91080 0.00000 0.00002 -0.00001 0.00000 1.91081 A8 1.89658 0.00000 -0.00003 0.00011 0.00008 1.89667 A9 1.86900 0.00000 0.00000 0.00001 0.00000 1.86901 A10 2.02183 0.00001 -0.00001 0.00007 0.00006 2.02190 A11 1.90175 0.00001 0.00002 0.00011 0.00013 1.90188 A12 1.89332 0.00000 0.00003 0.00000 0.00003 1.89335 A13 1.88206 -0.00001 -0.00002 -0.00009 -0.00011 1.88195 A14 1.89867 0.00000 0.00000 -0.00004 -0.00005 1.89862 A15 1.85972 0.00000 -0.00003 -0.00005 -0.00008 1.85964 A16 1.99256 -0.00002 -0.00002 -0.00009 -0.00011 1.99245 A17 2.22039 0.00002 0.00000 0.00009 0.00009 2.22048 A18 2.06990 0.00000 0.00003 0.00000 0.00003 2.06992 A19 2.12523 0.00000 0.00001 -0.00002 -0.00002 2.12521 A20 2.12886 0.00000 -0.00001 -0.00001 -0.00001 2.12885 A21 2.02909 0.00000 0.00000 0.00003 0.00003 2.02912 A22 2.14559 0.00000 -0.00001 -0.00002 -0.00002 2.14556 A23 2.11416 0.00000 0.00000 0.00000 0.00000 2.11416 A24 2.02343 0.00000 0.00001 0.00002 0.00003 2.02346 D1 -1.00861 0.00000 0.00048 -0.00002 0.00045 -1.00816 D2 1.12371 0.00000 0.00049 -0.00007 0.00042 1.12413 D3 -3.11009 0.00000 0.00051 -0.00017 0.00034 -3.10975 D4 2.11435 0.00000 0.00062 -0.00055 0.00007 2.11442 D5 -2.03650 0.00000 0.00064 -0.00060 0.00003 -2.03647 D6 0.01288 -0.00001 0.00065 -0.00070 -0.00005 0.01283 D7 -3.12973 0.00002 0.00004 0.00064 0.00068 -3.12905 D8 0.01339 0.00000 -0.00006 0.00029 0.00023 0.01362 D9 -0.00744 0.00002 0.00019 0.00009 0.00028 -0.00716 D10 3.13568 0.00000 0.00009 -0.00026 -0.00017 3.13551 D11 1.24014 0.00000 0.00005 0.00031 0.00035 1.24049 D12 -2.91808 0.00000 0.00003 0.00032 0.00035 -2.91773 D13 -0.90005 0.00000 0.00003 0.00031 0.00034 -0.89971 D14 -0.90015 0.00001 0.00004 0.00041 0.00045 -0.89970 D15 1.22481 0.00000 0.00003 0.00042 0.00045 1.22526 D16 -3.04035 0.00000 0.00002 0.00042 0.00044 -3.03990 D17 -2.93598 0.00000 0.00005 0.00035 0.00040 -2.93559 D18 -0.81102 0.00000 0.00004 0.00036 0.00039 -0.81062 D19 1.20701 0.00000 0.00004 0.00035 0.00039 1.20739 D20 -2.92120 0.00000 -0.00025 -0.00066 -0.00090 -2.92210 D21 0.24899 0.00000 -0.00045 -0.00078 -0.00122 0.24777 D22 1.22656 0.00000 -0.00026 -0.00077 -0.00103 1.22553 D23 -1.88643 -0.00001 -0.00045 -0.00090 -0.00135 -1.88778 D24 -0.78383 0.00001 -0.00021 -0.00064 -0.00085 -0.78469 D25 2.38636 0.00000 -0.00041 -0.00076 -0.00117 2.38518 D26 -0.02447 0.00000 0.00007 0.00011 0.00017 -0.02430 D27 3.11422 0.00001 0.00023 0.00013 0.00036 3.11458 D28 -3.13635 0.00000 -0.00014 -0.00002 -0.00016 -3.13651 D29 0.00234 0.00000 0.00003 0.00000 0.00003 0.00237 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001947 0.001800 NO RMS Displacement 0.000480 0.001200 YES Predicted change in Energy=-3.140468D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.595093 -0.342554 -1.987795 2 6 0 1.555825 -0.663362 -0.866980 3 1 0 0.382646 -1.146569 -2.668500 4 6 0 1.062317 -1.846191 -0.002904 5 1 0 2.538100 -0.892877 -1.267688 6 1 0 1.666686 0.208357 -0.231434 7 6 0 1.115748 -3.211328 -0.659128 8 1 0 1.656095 -1.890874 0.907776 9 1 0 0.040382 -1.645506 0.303775 10 1 0 0.576281 -3.977067 -0.127954 11 6 0 0.010520 0.825307 -2.152673 12 1 0 -0.675263 1.005233 -2.958696 13 1 0 0.192897 1.651675 -1.490035 14 6 0 1.760277 -3.541850 -1.758650 15 1 0 2.322960 -2.836727 -2.339128 16 1 0 1.751094 -4.550621 -2.125354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510679 0.000000 3 H 1.074678 2.203478 0.000000 4 C 2.533577 1.545724 2.838455 0.000000 5 H 2.143989 1.085407 2.583142 2.164814 0.000000 6 H 2.129934 1.084482 3.069833 2.153753 1.745251 7 C 3.204107 2.594033 2.972919 1.515614 2.787230 8 H 3.450703 2.160231 3.868516 1.088075 2.550798 9 H 2.693823 2.152172 3.033234 1.085669 3.045413 10 H 4.082774 3.533597 3.808358 2.189178 3.828832 11 C 1.316362 2.501421 2.071919 3.586737 3.181826 12 H 2.091168 3.483853 2.415292 4.459429 4.097320 13 H 2.094392 2.757746 3.042196 3.899040 3.467587 14 C 3.412573 3.020359 2.909135 2.538710 2.804124 15 H 3.054482 2.734819 2.594213 2.833430 2.229983 16 H 4.366130 4.090528 3.708805 3.506159 3.838498 6 7 8 9 10 6 H 0.000000 7 C 3.490086 0.000000 8 H 2.388447 2.119142 0.000000 9 H 2.523513 2.129647 1.742283 0.000000 10 H 4.326368 1.076813 2.567282 2.430999 0.000000 11 C 2.610492 4.443717 4.410431 3.484242 5.242362 12 H 3.682077 5.125926 5.363978 4.264068 5.865388 13 H 2.416464 5.019050 4.521072 3.756649 5.803876 14 C 4.050333 1.316666 3.137897 3.287515 2.061657 15 H 3.761065 2.102400 3.446989 3.689731 3.039828 16 H 5.122688 2.084991 4.035239 4.155346 2.387207 11 12 13 14 15 11 C 0.000000 12 H 1.073473 0.000000 13 H 1.074819 1.824432 0.000000 14 C 4.721118 5.296029 5.431531 0.000000 15 H 4.335047 4.912623 5.040227 1.072737 0.000000 16 H 5.650747 6.119574 6.426515 1.073395 1.819385 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.324646 -0.480238 -0.037982 2 6 0 0.506937 0.573818 0.670868 3 1 0 0.785415 -1.349181 -0.368286 4 6 0 -0.655915 1.090744 -0.206530 5 1 0 0.110817 0.179794 1.601428 6 1 0 1.147691 1.410649 0.926306 7 6 0 -1.798458 0.119916 -0.428284 8 1 0 -1.066837 1.991163 0.245460 9 1 0 -0.254604 1.384613 -1.171552 10 1 0 -2.484041 0.415951 -1.204083 11 6 0 2.614578 -0.379998 -0.280548 12 1 0 3.153769 -1.150349 -0.798404 13 1 0 3.187078 0.475468 0.028737 14 6 0 -2.038278 -0.992555 0.233913 15 1 0 -1.404660 -1.350132 1.022223 16 1 0 -2.895687 -1.598100 0.009547 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3696716 1.9586401 1.7381110 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 219.2088966287 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.689615754 A.U. after 7 cycles Convg = 0.6074D-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 -0.000023418 -0.000012734 0.000015873 2 6 0.000017603 0.000001395 -0.000005008 3 1 0.000007023 0.000001499 -0.000003086 4 6 -0.000003486 0.000002302 0.000000626 5 1 0.000000446 -0.000000959 0.000004946 6 1 0.000000855 -0.000002520 -0.000001486 7 6 -0.000003632 0.000004815 -0.000008448 8 1 -0.000001384 0.000005680 -0.000001799 9 1 0.000001202 -0.000003271 -0.000000208 10 1 0.000001067 -0.000000605 0.000003585 11 6 -0.000005246 0.000007290 0.000001102 12 1 0.000005133 0.000002009 -0.000003709 13 1 0.000000955 -0.000000017 -0.000000976 14 6 -0.000000119 -0.000002555 -0.000005040 15 1 0.000001437 -0.000002047 0.000001235 16 1 0.000001564 -0.000000281 0.000002394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023418 RMS 0.000006057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000009870 RMS 0.000003570 Search for a local minimum. Step number 14 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 7 8 9 10 11 12 13 14 DE= -2.19D-08 DEPred=-3.14D-08 R= 6.98D-01 Trust test= 6.98D-01 RLast= 3.19D-03 DXMaxT set to 1.81D+00 ITU= 0 0 1 1 1 1 1 1 1 1 0 1 0 0 Eigenvalues --- 0.00155 0.00187 0.00695 0.01574 0.01660 Eigenvalues --- 0.02821 0.03230 0.03737 0.04030 0.04769 Eigenvalues --- 0.04967 0.05087 0.05299 0.09181 0.09549 Eigenvalues --- 0.13518 0.13667 0.14376 0.15647 0.15981 Eigenvalues --- 0.16008 0.16020 0.16237 0.20688 0.21557 Eigenvalues --- 0.22987 0.25208 0.27169 0.28637 0.35814 Eigenvalues --- 0.37029 0.37126 0.37219 0.37230 0.37233 Eigenvalues --- 0.37241 0.37292 0.37350 0.37680 0.41747 Eigenvalues --- 0.54363 0.66816 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-2.62391688D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.71258 0.33587 -0.04371 -0.03734 0.03259 Iteration 1 RMS(Cart)= 0.00014798 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85477 0.00000 0.00000 0.00000 0.00001 2.85478 R2 2.03085 0.00000 0.00001 0.00000 0.00000 2.03085 R3 2.48756 0.00001 0.00001 0.00000 0.00001 2.48757 R4 2.92100 -0.00001 0.00000 -0.00003 -0.00003 2.92097 R5 2.05112 0.00000 0.00001 -0.00001 0.00000 2.05112 R6 2.04937 0.00000 0.00000 -0.00001 0.00000 2.04937 R7 2.86410 0.00000 0.00000 0.00001 0.00001 2.86410 R8 2.05616 0.00000 0.00000 0.00000 0.00000 2.05616 R9 2.05162 0.00000 0.00000 0.00000 0.00000 2.05162 R10 2.03488 0.00000 0.00000 0.00000 0.00000 2.03488 R11 2.48814 0.00000 0.00000 0.00001 0.00000 2.48814 R12 2.02857 0.00000 0.00000 0.00000 0.00000 2.02857 R13 2.03111 0.00000 0.00000 0.00000 0.00000 2.03111 R14 2.02718 0.00000 0.00000 -0.00001 0.00000 2.02718 R15 2.02842 0.00000 0.00000 0.00000 0.00000 2.02842 A1 2.02282 0.00000 -0.00001 0.00000 -0.00001 2.02281 A2 2.16972 0.00000 0.00001 -0.00001 0.00000 2.16972 A3 2.09050 0.00000 0.00000 0.00001 0.00001 2.09051 A4 1.95433 -0.00001 -0.00002 -0.00001 -0.00004 1.95430 A5 1.92467 0.00001 0.00003 0.00000 0.00003 1.92470 A6 1.90616 0.00000 0.00000 0.00000 0.00001 1.90616 A7 1.91081 0.00000 0.00001 -0.00001 0.00000 1.91081 A8 1.89667 0.00000 -0.00001 0.00002 0.00001 1.89668 A9 1.86901 0.00000 -0.00001 0.00000 -0.00001 1.86900 A10 2.02190 0.00000 0.00000 0.00001 0.00001 2.02191 A11 1.90188 -0.00001 -0.00002 0.00000 -0.00001 1.90186 A12 1.89335 0.00000 0.00001 0.00001 0.00002 1.89337 A13 1.88195 0.00000 0.00002 -0.00001 0.00001 1.88196 A14 1.89862 0.00000 -0.00001 -0.00001 -0.00001 1.89861 A15 1.85964 0.00000 -0.00001 -0.00001 -0.00001 1.85962 A16 1.99245 -0.00001 0.00000 -0.00004 -0.00004 1.99242 A17 2.22048 0.00001 0.00000 0.00004 0.00004 2.22052 A18 2.06992 0.00000 0.00000 -0.00001 -0.00001 2.06992 A19 2.12521 0.00000 0.00001 -0.00001 0.00000 2.12521 A20 2.12885 0.00000 0.00000 0.00000 0.00000 2.12885 A21 2.02912 0.00000 -0.00001 0.00001 0.00000 2.02912 A22 2.14556 0.00000 0.00001 0.00000 0.00001 2.14557 A23 2.11416 0.00000 0.00000 -0.00001 -0.00001 2.11415 A24 2.02346 0.00000 -0.00001 0.00001 0.00000 2.02346 D1 -1.00816 0.00000 0.00020 -0.00039 -0.00020 -1.00836 D2 1.12413 -0.00001 0.00022 -0.00042 -0.00020 1.12393 D3 -3.10975 0.00000 0.00022 -0.00041 -0.00019 -3.10994 D4 2.11442 0.00000 0.00037 -0.00022 0.00016 2.11458 D5 -2.03647 0.00000 0.00039 -0.00024 0.00015 -2.03632 D6 0.01283 0.00001 0.00040 -0.00024 0.00016 0.01300 D7 -3.12905 -0.00001 -0.00025 0.00001 -0.00025 -3.12930 D8 0.01362 0.00000 -0.00011 -0.00003 -0.00015 0.01348 D9 -0.00716 0.00000 -0.00007 0.00019 0.00012 -0.00704 D10 3.13551 0.00000 0.00007 0.00015 0.00022 3.13574 D11 1.24049 0.00000 0.00002 0.00019 0.00021 1.24070 D12 -2.91773 0.00000 0.00003 0.00018 0.00022 -2.91751 D13 -0.89971 0.00000 0.00002 0.00018 0.00020 -0.89951 D14 -0.89970 0.00000 -0.00001 0.00021 0.00019 -0.89950 D15 1.22526 0.00000 0.00000 0.00020 0.00020 1.22547 D16 -3.03990 0.00000 -0.00001 0.00020 0.00019 -3.03971 D17 -2.93559 0.00000 0.00000 0.00020 0.00019 -2.93539 D18 -0.81062 0.00000 0.00001 0.00019 0.00021 -0.81042 D19 1.20739 0.00000 0.00000 0.00019 0.00019 1.20759 D20 -2.92210 0.00000 0.00013 -0.00024 -0.00011 -2.92222 D21 0.24777 0.00000 0.00015 -0.00017 -0.00002 0.24774 D22 1.22553 0.00000 0.00013 -0.00024 -0.00011 1.22543 D23 -1.88778 0.00000 0.00015 -0.00017 -0.00002 -1.88780 D24 -0.78469 0.00000 0.00014 -0.00023 -0.00009 -0.78478 D25 2.38518 0.00000 0.00015 -0.00016 0.00000 2.38518 D26 -0.02430 0.00000 -0.00002 0.00000 -0.00002 -0.02432 D27 3.11458 0.00000 -0.00002 -0.00006 -0.00008 3.11450 D28 -3.13651 0.00000 0.00000 0.00007 0.00007 -3.13644 D29 0.00237 0.00000 0.00000 0.00002 0.00001 0.00239 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000436 0.001800 YES RMS Displacement 0.000148 0.001200 YES Predicted change in Energy=-6.496159D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5107 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0747 -DE/DX = 0.0 ! ! R3 R(1,11) 1.3164 -DE/DX = 0.0 ! ! R4 R(2,4) 1.5457 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0854 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0845 -DE/DX = 0.0 ! ! R7 R(4,7) 1.5156 -DE/DX = 0.0 ! ! R8 R(4,8) 1.0881 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0857 -DE/DX = 0.0 ! ! R10 R(7,10) 1.0768 -DE/DX = 0.0 ! ! R11 R(7,14) 1.3167 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0735 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0748 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0727 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.8989 -DE/DX = 0.0 ! ! A2 A(2,1,11) 124.3155 -DE/DX = 0.0 ! ! A3 A(3,1,11) 119.7767 -DE/DX = 0.0 ! ! A4 A(1,2,4) 111.9751 -DE/DX = 0.0 ! ! A5 A(1,2,5) 110.2756 -DE/DX = 0.0 ! ! A6 A(1,2,6) 109.2148 -DE/DX = 0.0 ! ! A7 A(4,2,5) 109.4813 -DE/DX = 0.0 ! ! A8 A(4,2,6) 108.671 -DE/DX = 0.0 ! ! A9 A(5,2,6) 107.0862 -DE/DX = 0.0 ! ! A10 A(2,4,7) 115.8463 -DE/DX = 0.0 ! ! A11 A(2,4,8) 108.9695 -DE/DX = 0.0 ! ! A12 A(2,4,9) 108.4809 -DE/DX = 0.0 ! ! A13 A(7,4,8) 107.8279 -DE/DX = 0.0 ! ! A14 A(7,4,9) 108.7831 -DE/DX = 0.0 ! ! A15 A(8,4,9) 106.5495 -DE/DX = 0.0 ! ! A16 A(4,7,10) 114.1591 -DE/DX = 0.0 ! ! A17 A(4,7,14) 127.224 -DE/DX = 0.0 ! ! A18 A(10,7,14) 118.598 -DE/DX = 0.0 ! ! A19 A(1,11,12) 121.7658 -DE/DX = 0.0 ! ! A20 A(1,11,13) 121.9742 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.2599 -DE/DX = 0.0 ! ! A22 A(7,14,15) 122.9317 -DE/DX = 0.0 ! ! A23 A(7,14,16) 121.1323 -DE/DX = 0.0 ! ! A24 A(15,14,16) 115.9357 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -57.7633 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) 64.4081 -DE/DX = 0.0 ! ! D3 D(3,1,2,6) -178.1756 -DE/DX = 0.0 ! ! D4 D(11,1,2,4) 121.1476 -DE/DX = 0.0 ! ! D5 D(11,1,2,5) -116.681 -DE/DX = 0.0 ! ! D6 D(11,1,2,6) 0.7353 -DE/DX = 0.0 ! ! D7 D(2,1,11,12) -179.2815 -DE/DX = 0.0 ! ! D8 D(2,1,11,13) 0.7804 -DE/DX = 0.0 ! ! D9 D(3,1,11,12) -0.4102 -DE/DX = 0.0 ! ! D10 D(3,1,11,13) 179.6517 -DE/DX = 0.0 ! ! D11 D(1,2,4,7) 71.0751 -DE/DX = 0.0 ! ! D12 D(1,2,4,8) -167.1736 -DE/DX = 0.0 ! ! D13 D(1,2,4,9) -51.5496 -DE/DX = 0.0 ! ! D14 D(5,2,4,7) -51.5489 -DE/DX = 0.0 ! ! D15 D(5,2,4,8) 70.2024 -DE/DX = 0.0 ! ! D16 D(5,2,4,9) -174.1736 -DE/DX = 0.0 ! ! D17 D(6,2,4,7) -168.1967 -DE/DX = 0.0 ! ! D18 D(6,2,4,8) -46.4453 -DE/DX = 0.0 ! ! D19 D(6,2,4,9) 69.1786 -DE/DX = 0.0 ! ! D20 D(2,4,7,10) -167.4243 -DE/DX = 0.0 ! ! D21 D(2,4,7,14) 14.196 -DE/DX = 0.0 ! ! D22 D(8,4,7,10) 70.2179 -DE/DX = 0.0 ! ! D23 D(8,4,7,14) -108.1618 -DE/DX = 0.0 ! ! D24 D(9,4,7,10) -44.9593 -DE/DX = 0.0 ! ! D25 D(9,4,7,14) 136.661 -DE/DX = 0.0 ! ! D26 D(4,7,14,15) -1.3923 -DE/DX = 0.0 ! ! D27 D(4,7,14,16) 178.4522 -DE/DX = 0.0 ! ! D28 D(10,7,14,15) -179.7086 -DE/DX = 0.0 ! ! D29 D(10,7,14,16) 0.136 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.595093 -0.342554 -1.987795 2 6 0 1.555825 -0.663362 -0.866980 3 1 0 0.382646 -1.146569 -2.668500 4 6 0 1.062317 -1.846191 -0.002904 5 1 0 2.538100 -0.892877 -1.267688 6 1 0 1.666686 0.208357 -0.231434 7 6 0 1.115748 -3.211328 -0.659128 8 1 0 1.656095 -1.890874 0.907776 9 1 0 0.040382 -1.645506 0.303775 10 1 0 0.576281 -3.977067 -0.127954 11 6 0 0.010520 0.825307 -2.152673 12 1 0 -0.675263 1.005233 -2.958696 13 1 0 0.192897 1.651675 -1.490035 14 6 0 1.760277 -3.541850 -1.758650 15 1 0 2.322960 -2.836727 -2.339128 16 1 0 1.751094 -4.550621 -2.125354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510679 0.000000 3 H 1.074678 2.203478 0.000000 4 C 2.533577 1.545724 2.838455 0.000000 5 H 2.143989 1.085407 2.583142 2.164814 0.000000 6 H 2.129934 1.084482 3.069833 2.153753 1.745251 7 C 3.204107 2.594033 2.972919 1.515614 2.787230 8 H 3.450703 2.160231 3.868516 1.088075 2.550798 9 H 2.693823 2.152172 3.033234 1.085669 3.045413 10 H 4.082774 3.533597 3.808358 2.189178 3.828832 11 C 1.316362 2.501421 2.071919 3.586737 3.181826 12 H 2.091168 3.483853 2.415292 4.459429 4.097320 13 H 2.094392 2.757746 3.042196 3.899040 3.467587 14 C 3.412573 3.020359 2.909135 2.538710 2.804124 15 H 3.054482 2.734819 2.594213 2.833430 2.229983 16 H 4.366130 4.090528 3.708805 3.506159 3.838498 6 7 8 9 10 6 H 0.000000 7 C 3.490086 0.000000 8 H 2.388447 2.119142 0.000000 9 H 2.523513 2.129647 1.742283 0.000000 10 H 4.326368 1.076813 2.567282 2.430999 0.000000 11 C 2.610492 4.443717 4.410431 3.484242 5.242362 12 H 3.682077 5.125926 5.363978 4.264068 5.865388 13 H 2.416464 5.019050 4.521072 3.756649 5.803876 14 C 4.050333 1.316666 3.137897 3.287515 2.061657 15 H 3.761065 2.102400 3.446989 3.689731 3.039828 16 H 5.122688 2.084991 4.035239 4.155346 2.387207 11 12 13 14 15 11 C 0.000000 12 H 1.073473 0.000000 13 H 1.074819 1.824432 0.000000 14 C 4.721118 5.296029 5.431531 0.000000 15 H 4.335047 4.912623 5.040227 1.072737 0.000000 16 H 5.650747 6.119574 6.426515 1.073395 1.819385 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.324646 -0.480238 -0.037982 2 6 0 0.506937 0.573818 0.670868 3 1 0 0.785415 -1.349181 -0.368286 4 6 0 -0.655915 1.090744 -0.206530 5 1 0 0.110817 0.179794 1.601428 6 1 0 1.147691 1.410649 0.926306 7 6 0 -1.798458 0.119916 -0.428284 8 1 0 -1.066837 1.991163 0.245460 9 1 0 -0.254604 1.384613 -1.171552 10 1 0 -2.484041 0.415951 -1.204083 11 6 0 2.614578 -0.379998 -0.280548 12 1 0 3.153769 -1.150349 -0.798404 13 1 0 3.187078 0.475468 0.028737 14 6 0 -2.038278 -0.992555 0.233913 15 1 0 -1.404660 -1.350132 1.022223 16 1 0 -2.895687 -1.598100 0.009547 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3696716 1.9586401 1.7381110 ********************************************************************** 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 -- -11.17557 -11.17041 -11.16843 -11.16731 -11.15739 Alpha occ. eigenvalues -- -11.15442 -1.10016 -1.04827 -0.97539 -0.87753 Alpha occ. eigenvalues -- -0.76370 -0.73676 -0.66512 -0.62567 -0.60941 Alpha occ. eigenvalues -- -0.59613 -0.55348 -0.52493 -0.50018 -0.47582 Alpha occ. eigenvalues -- -0.46445 -0.36534 -0.35641 Alpha virt. eigenvalues -- 0.18846 0.19532 0.27460 0.29111 0.30968 Alpha virt. eigenvalues -- 0.32086 0.33600 0.35590 0.37045 0.38340 Alpha virt. eigenvalues -- 0.38583 0.40857 0.41997 0.51300 0.51742 Alpha virt. eigenvalues -- 0.59879 0.62282 0.84389 0.91483 0.93317 Alpha virt. eigenvalues -- 0.96475 0.98612 1.01177 1.03129 1.05965 Alpha virt. eigenvalues -- 1.07264 1.10381 1.11516 1.12184 1.13777 Alpha virt. eigenvalues -- 1.18130 1.20420 1.30080 1.33296 1.33920 Alpha virt. eigenvalues -- 1.37843 1.39153 1.39463 1.40809 1.43768 Alpha virt. eigenvalues -- 1.45594 1.47225 1.59950 1.64423 1.66547 Alpha virt. eigenvalues -- 1.73583 1.75848 1.99736 2.06053 2.29488 Alpha virt. eigenvalues -- 2.54710 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.292485 0.270657 0.396222 -0.092480 -0.047951 -0.051089 2 C 0.270657 5.435318 -0.037759 0.254594 0.384665 0.396047 3 H 0.396222 -0.037759 0.440913 -0.001413 -0.000477 0.002104 4 C -0.092480 0.254594 -0.001413 5.452427 -0.046596 -0.039842 5 H -0.047951 0.384665 -0.000477 -0.046596 0.507675 -0.023893 6 H -0.051089 0.396047 0.002104 -0.039842 -0.023893 0.491215 7 C 0.001988 -0.071678 0.002486 0.264585 -0.002214 0.003142 8 H 0.003913 -0.039093 0.000018 0.384879 -0.000846 -0.002523 9 H -0.001034 -0.042947 0.000056 0.381806 0.003361 -0.000658 10 H -0.000077 0.002176 -0.000002 -0.040839 0.000005 -0.000028 11 C 0.543243 -0.080310 -0.039352 0.000544 0.000436 0.001763 12 H -0.051676 0.002684 -0.001927 -0.000076 -0.000063 0.000067 13 H -0.054724 -0.001778 0.002184 0.000034 0.000082 0.002423 14 C -0.000786 -0.004267 0.001914 -0.069937 0.000829 -0.000040 15 H -0.000088 -0.000063 0.000119 -0.002593 0.001448 0.000021 16 H -0.000007 0.000041 0.000035 0.002439 -0.000023 0.000000 7 8 9 10 11 12 1 C 0.001988 0.003913 -0.001034 -0.000077 0.543243 -0.051676 2 C -0.071678 -0.039093 -0.042947 0.002176 -0.080310 0.002684 3 H 0.002486 0.000018 0.000056 -0.000002 -0.039352 -0.001927 4 C 0.264585 0.384879 0.381806 -0.040839 0.000544 -0.000076 5 H -0.002214 -0.000846 0.003361 0.000005 0.000436 -0.000063 6 H 0.003142 -0.002523 -0.000658 -0.000028 0.001763 0.000067 7 C 5.257839 -0.049787 -0.047588 0.403746 0.000150 0.000001 8 H -0.049787 0.502883 -0.026779 0.000126 -0.000017 0.000001 9 H -0.047588 -0.026779 0.505611 -0.001425 0.000799 -0.000012 10 H 0.403746 0.000126 -0.001425 0.460167 0.000000 0.000000 11 C 0.000150 -0.000017 0.000799 0.000000 5.197641 0.396616 12 H 0.000001 0.000001 -0.000012 0.000000 0.396616 0.467614 13 H -0.000001 -0.000002 0.000054 0.000000 0.399622 -0.021928 14 C 0.543310 -0.000075 0.001861 -0.045092 0.000082 0.000000 15 H -0.051212 0.000066 0.000039 0.002263 0.000026 0.000000 16 H -0.051107 -0.000059 -0.000046 -0.002686 0.000000 0.000000 13 14 15 16 1 C -0.054724 -0.000786 -0.000088 -0.000007 2 C -0.001778 -0.004267 -0.000063 0.000041 3 H 0.002184 0.001914 0.000119 0.000035 4 C 0.000034 -0.069937 -0.002593 0.002439 5 H 0.000082 0.000829 0.001448 -0.000023 6 H 0.002423 -0.000040 0.000021 0.000000 7 C -0.000001 0.543310 -0.051212 -0.051107 8 H -0.000002 -0.000075 0.000066 -0.000059 9 H 0.000054 0.001861 0.000039 -0.000046 10 H 0.000000 -0.045092 0.002263 -0.002686 11 C 0.399622 0.000082 0.000026 0.000000 12 H -0.021928 0.000000 0.000000 0.000000 13 H 0.472491 0.000000 0.000000 0.000000 14 C 0.000000 5.213214 0.398281 0.397768 15 H 0.000000 0.398281 0.465371 -0.022115 16 H 0.000000 0.397768 -0.022115 0.463658 Mulliken atomic charges: 1 1 C -0.208596 2 C -0.468286 3 H 0.234880 4 C -0.447533 5 H 0.223560 6 H 0.221290 7 C -0.203660 8 H 0.227297 9 H 0.226902 10 H 0.221666 11 C -0.421243 12 H 0.208699 13 H 0.201544 14 C -0.437061 15 H 0.208438 16 H 0.212103 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026284 2 C -0.023435 4 C 0.006667 7 C 0.018006 11 C -0.011000 14 C -0.016521 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 750.5898 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2280 Y= 0.3784 Z= -0.0429 Tot= 0.4439 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.7194 YY= -37.6408 ZZ= -40.0126 XY= 0.8781 XZ= 0.6982 YZ= 0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0715 YY= 1.1501 ZZ= -1.2217 XY= 0.8781 XZ= 0.6982 YZ= 0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.4474 YYY= 0.5152 ZZZ= 0.6887 XYY= -1.0242 XXY= -1.1172 XXZ= -6.7571 XZZ= -2.3364 YZZ= 0.7196 YYZ= 0.3014 XYZ= 4.2527 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -717.0385 YYYY= -195.5521 ZZZZ= -100.8832 XXXY= 13.6618 XXXZ= 6.6373 YYYX= 2.3364 YYYZ= 2.2298 ZZZX= 2.7123 ZZZY= -2.5330 XXYY= -146.2603 XXZZ= -145.7442 YYZZ= -49.1529 XXYZ= 6.1519 YYXZ= -3.9340 ZZXY= -1.4513 N-N= 2.192088966287D+02 E-N=-9.766055455520D+02 KE= 2.312731065459D+02 1|1|UNPC-JAKE-PC|FOpt|RHF|3-21G|C6H10|JAKE|05-Feb-2014|0||# opt hf/3-2 1g geom=connectivity||Title Card Required||0,1|C,0.5950929428,-0.34255 44401,-1.9877953245|C,1.5558254481,-0.6633615381,-0.8669803968|H,0.382 6456837,-1.1465687592,-2.6685004341|C,1.0623171187,-1.8461907203,-0.00 2904189|H,2.5381002455,-0.8928769616,-1.2676876176|H,1.6666858621,0.20 83569406,-0.2314341288|C,1.1157475117,-3.2113283009,-0.6591282445|H,1. 6560947483,-1.8908736673,0.9077757903|H,0.0403819778,-1.6455057127,0.3 037753479|H,0.5762813237,-3.9770668013,-0.1279538782|C,0.0105202407,0. 8253065707,-2.1526731004|H,-0.6752629406,1.0052328336,-2.9586955177|H, 0.1928967132,1.6516748977,-1.4900347471|C,1.7602768389,-3.5418496612,- 1.7586495702|H,2.3229600611,-2.836727462,-2.339128224|H,1.7510940544,- 4.5506214679,-2.1253535453||Version=IA32W-G09RevB.01|State=1-A|HF=-231 .6896158|RMSD=6.074e-009|RMSF=6.057e-006|Dipole=0.0162851,-0.051195,0. 1661552|Quadrupole=-1.124186,0.5907159,0.5334701,0.1892191,-0.1293078, 0.6884375|PG=C01 [X(C6H10)]||@ TRUTH, IN SCIENCE, CAN BE DEFINED AS THE WORKING HYPOTHESIS BEST FITTED TO OPEN THE WAY TO THE NEXT BETTER ONE. -- KONRAD LORENZ Job cpu time: 0 days 0 hours 0 minutes 30.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 05 22:33:49 2014.