Entering Link 1 = C:\G09W\l1.exe PID= 12176. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 13-Mar-2013 ****************************************** %chk=E:\3rdyearcomplab\Module3\1_5hexadiene\g C2_2\Gauche_C2_2.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------- Gauche_C2_2 ----------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.43172 1.775 0. C 0.98931 0.36715 0.00018 H 0.80891 2.32504 -0.90244 H 0.80531 2.30558 0.91549 H 1.64092 0.22436 -0.90213 H 1.64087 0.22462 0.90257 C -1.10828 1.775 0. C -1.82491 1.21734 0.96619 H -1.56488 2.2743 -0.8651 H -2.92317 1.21732 0.96618 H -1.36831 0.71804 1.83129 C -0.13308 -0.68729 0.00031 C -1.03729 -0.77155 -0.96579 H -0.12392 -1.36379 0.86544 H -1.83775 -1.52352 -0.96569 H -1.04646 -0.09505 -1.83092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5142 estimate D2E/DX2 ! ! R2 R(1,3) 1.1221 estimate D2E/DX2 ! ! R3 R(1,4) 1.1221 estimate D2E/DX2 ! ! R4 R(1,7) 1.54 estimate D2E/DX2 ! ! R5 R(2,5) 1.1221 estimate D2E/DX2 ! ! R6 R(2,6) 1.1221 estimate D2E/DX2 ! ! R7 R(2,12) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.3259 estimate D2E/DX2 ! ! R9 R(7,9) 1.0983 estimate D2E/DX2 ! ! R10 R(8,10) 1.0983 estimate D2E/DX2 ! ! R11 R(8,11) 1.0983 estimate D2E/DX2 ! ! R12 R(12,13) 1.3259 estimate D2E/DX2 ! ! R13 R(12,14) 1.0983 estimate D2E/DX2 ! ! R14 R(13,15) 1.0983 estimate D2E/DX2 ! ! R15 R(13,16) 1.0983 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.3929 estimate D2E/DX2 ! ! A2 A(2,1,4) 108.4766 estimate D2E/DX2 ! ! A3 A(2,1,7) 111.6065 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.2056 estimate D2E/DX2 ! ! A5 A(3,1,7) 109.6417 estimate D2E/DX2 ! ! A6 A(4,1,7) 109.4465 estimate D2E/DX2 ! ! A7 A(1,2,5) 109.3931 estimate D2E/DX2 ! ! A8 A(1,2,6) 109.3904 estimate D2E/DX2 ! ! A9 A(1,2,12) 111.6054 estimate D2E/DX2 ! ! A10 A(5,2,6) 107.0555 estimate D2E/DX2 ! ! A11 A(5,2,12) 109.6438 estimate D2E/DX2 ! ! A12 A(6,2,12) 109.643 estimate D2E/DX2 ! ! A13 A(1,7,8) 122.7159 estimate D2E/DX2 ! ! A14 A(1,7,9) 114.5661 estimate D2E/DX2 ! ! A15 A(8,7,9) 122.718 estimate D2E/DX2 ! ! A16 A(7,8,10) 122.7159 estimate D2E/DX2 ! ! A17 A(7,8,11) 122.718 estimate D2E/DX2 ! ! A18 A(10,8,11) 114.5661 estimate D2E/DX2 ! ! A19 A(2,12,13) 122.7159 estimate D2E/DX2 ! ! A20 A(2,12,14) 114.5661 estimate D2E/DX2 ! ! A21 A(13,12,14) 122.718 estimate D2E/DX2 ! ! A22 A(12,13,15) 122.7159 estimate D2E/DX2 ! ! A23 A(12,13,16) 122.718 estimate D2E/DX2 ! ! A24 A(15,13,16) 114.5661 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 0.0021 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 116.973 estimate D2E/DX2 ! ! D3 D(3,1,2,12) -121.5139 estimate D2E/DX2 ! ! D4 D(4,1,2,5) -117.8276 estimate D2E/DX2 ! ! D5 D(4,1,2,6) -0.8567 estimate D2E/DX2 ! ! D6 D(4,1,2,12) 120.6564 estimate D2E/DX2 ! ! D7 D(7,1,2,5) 121.516 estimate D2E/DX2 ! ! D8 D(7,1,2,6) -121.5131 estimate D2E/DX2 ! ! D9 D(7,1,2,12) 0.0 estimate D2E/DX2 ! ! D10 D(2,1,7,8) 60.0 estimate D2E/DX2 ! ! D11 D(2,1,7,9) -119.9987 estimate D2E/DX2 ! ! D12 D(3,1,7,8) -178.6303 estimate D2E/DX2 ! ! D13 D(3,1,7,9) 1.371 estimate D2E/DX2 ! ! D14 D(4,1,7,8) -60.0877 estimate D2E/DX2 ! ! D15 D(4,1,7,9) 119.9135 estimate D2E/DX2 ! ! D16 D(1,2,12,13) 60.0 estimate D2E/DX2 ! ! D17 D(1,2,12,14) -119.9987 estimate D2E/DX2 ! ! D18 D(5,2,12,13) -61.3707 estimate D2E/DX2 ! ! D19 D(5,2,12,14) 118.6306 estimate D2E/DX2 ! ! D20 D(6,2,12,13) -178.6333 estimate D2E/DX2 ! ! D21 D(6,2,12,14) 1.3679 estimate D2E/DX2 ! ! D22 D(1,7,8,10) -179.9988 estimate D2E/DX2 ! ! D23 D(1,7,8,11) 0.0016 estimate D2E/DX2 ! ! D24 D(9,7,8,10) -0.0002 estimate D2E/DX2 ! ! D25 D(9,7,8,11) -179.9998 estimate D2E/DX2 ! ! D26 D(2,12,13,15) -179.9988 estimate D2E/DX2 ! ! D27 D(2,12,13,16) 0.0016 estimate D2E/DX2 ! ! D28 D(14,12,13,15) -0.0002 estimate D2E/DX2 ! ! D29 D(14,12,13,16) -179.9998 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.431718 1.775000 0.000000 2 6 0 0.989309 0.367149 0.000178 3 1 0 0.808912 2.325038 -0.902436 4 1 0 0.805311 2.305585 0.915492 5 1 0 1.640924 0.224358 -0.902127 6 1 0 1.640874 0.224619 0.902566 7 6 0 -1.108282 1.775000 0.000000 8 6 0 -1.824906 1.217336 0.966185 9 1 0 -1.564877 2.274297 -0.865104 10 1 0 -2.923172 1.217319 0.966176 11 1 0 -1.368311 0.718042 1.831292 12 6 0 -0.133085 -0.687285 0.000311 13 6 0 -1.037295 -0.771548 -0.965793 14 1 0 -0.123921 -1.363786 0.865438 15 1 0 -1.837753 -1.523517 -0.965688 16 1 0 -1.046457 -0.095050 -1.830922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514250 0.000000 3 H 1.122144 2.163466 0.000000 4 H 1.122149 2.151555 1.818036 0.000000 5 H 2.163447 1.122117 2.259447 2.886779 0.000000 6 H 2.163416 1.122122 2.891705 2.242488 1.804693 7 C 1.540000 2.526249 2.189193 2.186661 3.282752 8 C 2.517311 3.094478 3.414051 2.846910 4.060612 9 H 2.232508 3.302997 2.374624 2.964674 3.805362 10 H 3.535505 4.118671 4.318241 3.884389 5.030656 11 H 2.776850 3.005741 3.846557 2.843170 4.095217 12 C 2.526233 1.540000 3.282743 3.267325 2.189200 13 C 3.094457 2.517311 3.605737 4.050084 2.858101 14 H 3.302983 2.232508 4.195591 3.785533 2.959927 15 H 4.118648 3.535505 4.671211 5.018630 3.893623 16 H 3.005721 2.776850 3.187680 4.090829 2.861240 6 7 8 9 10 6 H 0.000000 7 C 3.282708 0.000000 8 C 3.605713 1.325916 0.000000 9 H 4.195555 1.098263 2.130353 0.000000 10 H 4.671191 2.130336 1.098267 2.513117 0.000000 11 H 3.187663 2.130353 1.098263 3.119474 1.848052 12 C 2.189193 2.648369 2.724473 3.401462 3.513545 13 C 3.414045 2.724464 2.882452 3.092839 3.353301 14 H 2.374639 3.401460 3.092845 4.278642 3.808945 15 H 4.318240 3.513530 3.353293 3.808933 3.524545 16 H 3.846543 2.617858 3.186243 2.610626 3.614987 11 12 13 14 15 11 H 0.000000 12 C 2.617865 0.000000 13 C 3.186241 1.325916 0.000000 14 H 2.610630 1.098263 2.130353 0.000000 15 H 3.614977 2.130336 1.098267 2.513117 0.000000 16 H 3.765171 2.130353 1.098263 3.119474 1.848052 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.710799 1.236456 0.247383 2 6 0 -0.721235 1.230486 -0.244750 3 1 0 0.767457 1.789251 1.222275 4 1 0 1.342268 1.782498 -0.502485 5 1 0 -1.369301 1.780363 0.487911 6 1 0 -0.782738 1.784210 -1.218795 7 6 0 1.253422 -0.193086 0.430605 8 6 0 1.330381 -1.063667 -0.566501 9 1 0 1.571462 -0.433067 1.454051 10 1 0 1.717340 -2.083166 -0.435831 11 1 0 1.012345 -0.823685 -1.589948 12 6 0 -1.251155 -0.203537 -0.430119 13 6 0 -1.320381 -1.076261 0.565680 14 1 0 -1.567060 -0.444795 -1.453926 15 1 0 -1.698281 -2.098955 0.433478 16 1 0 -1.004479 -0.835002 1.589487 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3879526 3.6960782 2.5489758 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.1618732412 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.642757760 A.U. after 11 cycles Convg = 0.5234D-08 -V/T = 2.0031 ********************************************************************** 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 -- -11.17223 -11.17173 -11.16697 -11.16654 -11.15621 Alpha occ. eigenvalues -- -11.15575 -1.10033 -1.02013 -0.97270 -0.85578 Alpha occ. eigenvalues -- -0.74913 -0.72671 -0.64127 -0.64002 -0.58585 Alpha occ. eigenvalues -- -0.57177 -0.54596 -0.53399 -0.49566 -0.45640 Alpha occ. eigenvalues -- -0.44248 -0.38496 -0.30591 Alpha virt. eigenvalues -- 0.16759 0.19693 0.25717 0.27041 0.31068 Alpha virt. eigenvalues -- 0.32344 0.32968 0.33608 0.35633 0.36837 Alpha virt. eigenvalues -- 0.41076 0.42768 0.46090 0.47956 0.56234 Alpha virt. eigenvalues -- 0.56727 0.60513 0.88282 0.91750 0.92592 Alpha virt. eigenvalues -- 0.94443 0.99577 1.01970 1.03864 1.08544 Alpha virt. eigenvalues -- 1.10492 1.11714 1.13345 1.13924 1.16739 Alpha virt. eigenvalues -- 1.20755 1.21805 1.27627 1.28727 1.30685 Alpha virt. eigenvalues -- 1.32098 1.33437 1.34774 1.37084 1.38391 Alpha virt. eigenvalues -- 1.42728 1.42851 1.54763 1.64037 1.76172 Alpha virt. eigenvalues -- 1.82769 1.98419 2.00845 2.11630 2.21502 Alpha virt. eigenvalues -- 2.66346 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.494482 0.172425 0.390509 0.392328 -0.044791 -0.044330 2 C 0.172425 5.495139 -0.044186 -0.046695 0.391748 0.390449 3 H 0.390509 -0.044186 0.508078 -0.020590 -0.006131 0.002110 4 H 0.392328 -0.046695 -0.020590 0.492399 0.002215 -0.006393 5 H -0.044791 0.391748 -0.006131 0.002215 0.492659 -0.022283 6 H -0.044330 0.390449 0.002110 -0.006393 -0.022283 0.510825 7 C 0.286684 -0.081919 -0.039839 -0.042278 0.003080 0.003459 8 C -0.090864 -0.000274 0.002736 -0.001141 0.000040 0.000157 9 H -0.038993 0.002533 -0.002188 0.001471 -0.000064 -0.000042 10 H 0.002363 -0.000082 -0.000042 -0.000019 0.000001 0.000002 11 H -0.002055 0.000304 0.000033 0.000608 0.000004 -0.000090 12 C -0.082135 0.287090 0.003452 0.003236 -0.041496 -0.039913 13 C -0.000319 -0.091050 0.000157 0.000041 -0.001270 0.002760 14 H 0.002560 -0.038987 -0.000043 -0.000069 0.001485 -0.002250 15 H -0.000081 0.002360 0.000002 0.000001 -0.000018 -0.000042 16 H 0.000308 -0.002019 -0.000092 0.000004 0.000584 0.000032 7 8 9 10 11 12 1 C 0.286684 -0.090864 -0.038993 0.002363 -0.002055 -0.082135 2 C -0.081919 -0.000274 0.002533 -0.000082 0.000304 0.287090 3 H -0.039839 0.002736 -0.002188 -0.000042 0.000033 0.003452 4 H -0.042278 -0.001141 0.001471 -0.000019 0.000608 0.003236 5 H 0.003080 0.000040 -0.000064 0.000001 0.000004 -0.041496 6 H 0.003459 0.000157 -0.000042 0.000002 -0.000090 -0.039913 7 C 5.330068 0.554365 0.401206 -0.045479 -0.053647 -0.043199 8 C 0.554365 5.217619 -0.035428 0.392465 0.401085 -0.039785 9 H 0.401206 -0.035428 0.455431 -0.002069 0.001891 0.000721 10 H -0.045479 0.392465 -0.002069 0.472609 -0.023296 0.000236 11 H -0.053647 0.401085 0.001891 -0.023296 0.481270 -0.002020 12 C -0.043199 -0.039785 0.000721 0.000236 -0.002020 5.329482 13 C -0.039719 -0.024328 -0.000632 0.000701 -0.000649 0.554295 14 H 0.000711 -0.000644 -0.000001 0.000008 0.000097 0.401234 15 H 0.000233 0.000703 0.000008 0.000017 0.000010 -0.045480 16 H -0.002014 -0.000652 0.000098 0.000010 0.000039 -0.053638 13 14 15 16 1 C -0.000319 0.002560 -0.000081 0.000308 2 C -0.091050 -0.038987 0.002360 -0.002019 3 H 0.000157 -0.000043 0.000002 -0.000092 4 H 0.000041 -0.000069 0.000001 0.000004 5 H -0.001270 0.001485 -0.000018 0.000584 6 H 0.002760 -0.002250 -0.000042 0.000032 7 C -0.039719 0.000711 0.000233 -0.002014 8 C -0.024328 -0.000644 0.000703 -0.000652 9 H -0.000632 -0.000001 0.000008 0.000098 10 H 0.000701 0.000008 0.000017 0.000010 11 H -0.000649 0.000097 0.000010 0.000039 12 C 0.554295 0.401234 -0.045480 -0.053638 13 C 5.217895 -0.035515 0.392432 0.401068 14 H -0.035515 0.455631 -0.002067 0.001892 15 H 0.392432 -0.002067 0.472739 -0.023306 16 H 0.401068 0.001892 -0.023306 0.481244 Mulliken atomic charges: 1 1 C -0.438092 2 C -0.436835 3 H 0.206033 4 H 0.224882 5 H 0.224236 6 H 0.205551 7 C -0.231713 8 C -0.376052 9 H 0.216059 10 H 0.202577 11 H 0.196416 12 C -0.232080 13 C -0.375867 14 H 0.215957 15 H 0.202490 16 H 0.196440 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007177 2 C -0.007048 7 C -0.015654 8 C 0.022940 12 C -0.016123 13 C 0.023063 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 584.9317 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0037 Y= 0.1758 Z= -0.0030 Tot= 0.1758 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.7462 YY= -37.3435 ZZ= -36.3220 XY= -0.0536 XZ= 0.9874 YZ= -0.0027 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.6090 YY= 1.7938 ZZ= 2.8152 XY= -0.0536 XZ= 0.9874 YZ= -0.0027 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0449 YYY= -3.4227 ZZZ= 0.0172 XYY= -0.0666 XXY= -1.1408 XXZ= -0.0083 XZZ= 0.0369 YZZ= 0.1791 YYZ= -0.0178 XYZ= -0.5848 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -407.6005 YYYY= -303.5416 ZZZZ= -119.8740 XXXY= -0.4774 XXXZ= 6.8043 YYYX= -0.1790 YYYZ= -0.0512 ZZZX= 4.7891 ZZZY= 0.0355 XXYY= -105.6363 XXZZ= -80.4170 YYZZ= -71.0236 XXYZ= 0.0408 YYXZ= -3.0064 ZZXY= 0.0351 N-N= 2.291618732412D+02 E-N=-9.965075981504D+02 KE= 2.309352914954D+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 -0.007050355 0.041328613 0.000391325 2 6 0.024650097 -0.037055107 0.000488319 3 1 -0.009746207 -0.008180464 0.022751783 4 1 -0.010133856 -0.006787308 -0.022379862 5 1 -0.013953036 -0.000379421 0.020578973 6 1 -0.013614523 -0.000527192 -0.021596938 7 6 -0.003346947 0.026822620 0.011589987 8 6 -0.009719810 0.019258815 0.003840267 9 1 0.000812430 -0.009519385 0.015811884 10 1 0.016930424 0.000778082 -0.002322574 11 1 -0.005567003 0.008195172 -0.014935277 12 6 0.016135855 -0.022017377 -0.011822616 13 6 0.006107939 -0.020647485 -0.003850655 14 1 -0.005923194 0.007484583 -0.015820035 15 1 0.012862650 0.011025459 0.002327608 16 1 0.001555537 -0.009779607 0.014947812 ------------------------------------------------------------------- Cartesian Forces: Max 0.041328613 RMS 0.015108865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.109440119 RMS 0.026597027 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00577 0.01477 0.01477 Eigenvalues --- 0.03069 0.03069 0.03069 0.03069 0.04192 Eigenvalues --- 0.04243 0.05481 0.05528 0.09048 0.09102 Eigenvalues --- 0.12667 0.12697 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21934 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.30927 Eigenvalues --- 0.31347 0.31347 0.31350 0.31350 0.33875 Eigenvalues --- 0.33875 0.33875 0.33875 0.33875 0.33875 Eigenvalues --- 0.60481 0.60481 RFO step: Lambda=-1.35951737D-01 EMin= 2.36824121D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.527 Iteration 1 RMS(Cart)= 0.30216171 RMS(Int)= 0.01253042 Iteration 2 RMS(Cart)= 0.02682258 RMS(Int)= 0.00078909 Iteration 3 RMS(Cart)= 0.00034347 RMS(Int)= 0.00077598 Iteration 4 RMS(Cart)= 0.00000036 RMS(Int)= 0.00077598 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86152 0.07709 0.00000 0.09117 0.09117 2.95268 R2 2.12055 -0.02558 0.00000 -0.02997 -0.02997 2.09057 R3 2.12055 -0.02484 0.00000 -0.02910 -0.02910 2.09145 R4 2.91018 0.00089 0.00000 0.00111 0.00111 2.91129 R5 2.12049 -0.02460 0.00000 -0.02882 -0.02882 2.09167 R6 2.12050 -0.02521 0.00000 -0.02953 -0.02953 2.09097 R7 2.91018 0.00083 0.00000 0.00104 0.00104 2.91122 R8 2.50562 -0.02254 0.00000 -0.01602 -0.01602 2.48960 R9 2.07542 -0.01712 0.00000 -0.01899 -0.01899 2.05643 R10 2.07542 -0.01693 0.00000 -0.01878 -0.01878 2.05664 R11 2.07542 -0.01780 0.00000 -0.01975 -0.01975 2.05567 R12 2.50562 -0.02255 0.00000 -0.01603 -0.01603 2.48959 R13 2.07542 -0.01712 0.00000 -0.01899 -0.01899 2.05642 R14 2.07542 -0.01692 0.00000 -0.01877 -0.01877 2.05665 R15 2.07542 -0.01781 0.00000 -0.01976 -0.01976 2.05566 A1 1.90927 -0.03357 0.00000 -0.04675 -0.04715 1.86212 A2 1.89327 -0.02015 0.00000 -0.02173 -0.02092 1.87236 A3 1.94790 0.10920 0.00000 0.16690 0.16707 2.11497 A4 1.88854 0.01141 0.00000 -0.00120 -0.00386 1.88468 A5 1.91361 -0.02807 0.00000 -0.03633 -0.03697 1.87664 A6 1.91020 -0.04135 0.00000 -0.06540 -0.06673 1.84347 A7 1.90927 -0.02238 0.00000 -0.02649 -0.02562 1.88365 A8 1.90922 -0.03339 0.00000 -0.04654 -0.04702 1.86221 A9 1.94788 0.10944 0.00000 0.16709 0.16739 2.11527 A10 1.86847 0.01288 0.00000 0.00227 -0.00044 1.86803 A11 1.91365 -0.04233 0.00000 -0.06674 -0.06772 1.84593 A12 1.91363 -0.02840 0.00000 -0.03665 -0.03728 1.87635 A13 2.14180 0.01666 0.00000 0.02464 0.02456 2.16635 A14 1.99956 -0.00113 0.00000 0.00048 0.00040 1.99995 A15 2.14183 -0.01552 0.00000 -0.02512 -0.02520 2.11664 A16 2.14180 -0.00193 0.00000 -0.00343 -0.00343 2.13837 A17 2.14183 -0.00113 0.00000 -0.00201 -0.00201 2.13982 A18 1.99956 0.00306 0.00000 0.00544 0.00544 2.00499 A19 2.14180 0.01659 0.00000 0.02455 0.02446 2.16626 A20 1.99956 -0.00110 0.00000 0.00053 0.00045 2.00001 A21 2.14183 -0.01549 0.00000 -0.02508 -0.02516 2.11667 A22 2.14180 -0.00192 0.00000 -0.00342 -0.00342 2.13837 A23 2.14183 -0.00114 0.00000 -0.00203 -0.00203 2.13981 A24 1.99956 0.00306 0.00000 0.00545 0.00545 2.00500 D1 0.00004 0.00173 0.00000 0.01096 0.01143 0.01147 D2 2.04156 -0.01475 0.00000 -0.02824 -0.02762 2.01394 D3 -2.12082 -0.00149 0.00000 0.00349 0.00328 -2.11754 D4 -2.05648 0.01853 0.00000 0.05124 0.05173 -2.00475 D5 -0.01495 0.00205 0.00000 0.01204 0.01267 -0.00228 D6 2.10585 0.01531 0.00000 0.04376 0.04357 2.14942 D7 2.12085 0.01515 0.00000 0.04284 0.04241 2.16327 D8 -2.12080 -0.00133 0.00000 0.00364 0.00336 -2.11744 D9 0.00000 0.01193 0.00000 0.03536 0.03426 0.03426 D10 1.04720 0.01175 0.00000 0.03862 0.03767 1.08487 D11 -2.09437 0.00503 0.00000 0.01516 0.01404 -2.08033 D12 -3.11769 0.02229 0.00000 0.06496 0.06431 -3.05338 D13 0.02393 0.01557 0.00000 0.04150 0.04069 0.06461 D14 -1.04873 -0.00529 0.00000 0.00271 0.00456 -1.04417 D15 2.09289 -0.01200 0.00000 -0.02075 -0.01906 2.07382 D16 1.04720 0.01103 0.00000 0.03693 0.03603 1.08323 D17 -2.09437 0.00432 0.00000 0.01352 0.01245 -2.08192 D18 -1.07112 -0.00407 0.00000 0.00564 0.00741 -1.06371 D19 2.07049 -0.01077 0.00000 -0.01777 -0.01617 2.05432 D20 -3.11774 0.02172 0.00000 0.06343 0.06281 -3.05494 D21 0.02387 0.01501 0.00000 0.04001 0.03923 0.06310 D22 -3.14157 -0.00320 0.00000 -0.01134 -0.01122 3.13039 D23 0.00003 -0.00395 0.00000 -0.01370 -0.01358 -0.01355 D24 0.00000 0.00406 0.00000 0.01403 0.01391 0.01391 D25 -3.14159 0.00331 0.00000 0.01167 0.01155 -3.13004 D26 -3.14157 -0.00319 0.00000 -0.01129 -0.01117 3.13044 D27 0.00003 -0.00395 0.00000 -0.01370 -0.01358 -0.01355 D28 0.00000 0.00406 0.00000 0.01403 0.01391 0.01391 D29 -3.14159 0.00329 0.00000 0.01162 0.01150 -3.13009 Item Value Threshold Converged? Maximum Force 0.109440 0.000450 NO RMS Force 0.026597 0.000300 NO Maximum Displacement 1.079055 0.001800 NO RMS Displacement 0.310306 0.001200 NO Predicted change in Energy=-6.048042D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.346471 1.764867 0.051920 2 6 0 0.920439 0.315259 -0.050957 3 1 0 0.734849 2.323062 -0.820687 4 1 0 0.770367 2.222127 0.966314 5 1 0 1.557176 0.264331 -0.954905 6 1 0 1.585298 0.173890 0.822145 7 6 0 -1.171292 2.018307 0.126611 8 6 0 -1.945853 1.585210 1.100328 9 1 0 -1.571364 2.615657 -0.690289 10 1 0 -3.014586 1.788330 1.132133 11 1 0 -1.567094 0.995813 1.932486 12 6 0 -0.012053 -0.908696 -0.126369 13 6 0 -0.873807 -1.122260 -1.099717 14 1 0 0.106051 -1.618951 0.689594 15 1 0 -1.513611 -2.002072 -1.132133 16 1 0 -1.001999 -0.432320 -1.930907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.562494 0.000000 3 H 1.106283 2.158287 0.000000 4 H 1.106747 2.166451 1.790201 0.000000 5 H 2.175112 1.106865 2.220948 2.853615 0.000000 6 H 2.158505 1.106495 2.835684 2.209111 1.779572 7 C 1.540589 2.703191 2.150261 2.125249 3.419159 8 C 2.527090 3.339740 3.379480 2.793111 4.270821 9 H 2.225490 3.451037 2.328354 2.895323 3.922565 10 H 3.530455 4.365096 4.261186 3.813337 5.251600 11 H 2.791004 3.253463 3.826290 2.810882 4.316614 12 C 2.703380 1.540549 3.388834 3.407079 2.127191 13 C 3.339289 2.526989 3.812595 4.261070 2.802371 14 H 3.451761 2.225492 4.267998 3.907912 2.890829 15 H 4.364827 3.530377 4.884604 5.240600 3.820697 16 H 3.252323 2.790851 3.441128 4.310598 2.826178 6 7 8 9 10 6 H 0.000000 7 C 3.388869 0.000000 8 C 3.812904 1.317438 0.000000 9 H 4.267809 1.088214 2.099612 0.000000 10 H 4.884817 2.112273 1.088329 2.467505 0.000000 11 H 3.441800 2.112662 1.087812 3.082672 1.834089 12 C 2.150163 3.158351 3.385843 3.894934 4.227645 13 C 3.379461 3.384604 3.649641 3.824427 4.246837 14 H 2.328094 3.895921 3.826965 4.759170 4.641528 15 H 4.261132 4.226709 4.247271 4.639179 4.663365 16 H 3.826342 3.204312 3.761605 3.339682 4.285325 11 12 13 14 15 11 H 0.000000 12 C 3.206897 0.000000 13 C 3.763128 1.317435 0.000000 14 H 3.343828 1.088213 2.099633 0.000000 15 H 4.287431 2.112275 1.088333 2.467544 0.000000 16 H 4.157487 2.112648 1.087808 3.082676 1.834096 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.744551 1.157132 0.235360 2 6 0 -0.746077 1.156367 -0.233056 3 1 0 0.778782 1.722907 1.185407 4 1 0 1.325918 1.720730 -0.519133 5 1 0 -1.336372 1.728508 0.508131 6 1 0 -0.781202 1.723312 -1.182620 7 6 0 1.513159 -0.160323 0.452086 8 6 0 1.756729 -1.038884 -0.498938 9 1 0 1.872640 -0.313012 1.467797 10 1 0 2.311787 -1.957505 -0.318645 11 1 0 1.416991 -0.903059 -1.523372 12 6 0 -1.513153 -0.161637 -0.451580 13 6 0 -1.754125 -1.042532 0.497941 14 1 0 -1.873825 -0.312679 -1.467114 15 1 0 -2.308120 -1.961575 0.316507 16 1 0 -1.413097 -0.908372 1.522162 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8108355 2.6096712 2.0280164 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3504723149 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.668015617 A.U. after 12 cycles Convg = 0.9428D-08 -V/T = 2.0033 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 -0.002948486 0.022407186 0.001078697 2 6 0.014641938 -0.019815274 -0.000359672 3 1 -0.004828426 -0.004093326 0.015640624 4 1 -0.001904282 -0.003921549 -0.015323709 5 1 -0.005683670 0.002606407 0.014035445 6 1 -0.007194595 -0.000233401 -0.014740700 7 6 0.007033686 -0.006943981 -0.006338316 8 6 -0.007706880 -0.000089789 0.005573100 9 1 -0.000148107 -0.006426481 0.008422721 10 1 0.010505064 -0.000338584 -0.001767227 11 1 -0.001524057 0.004508622 -0.008803381 12 6 0.000556876 0.009834325 0.005992320 13 6 -0.005706159 -0.005184655 -0.005568690 14 1 -0.004491899 0.004596634 -0.008422286 15 1 0.007413576 0.007437498 0.001774523 16 1 0.001985421 -0.004343633 0.008806550 ------------------------------------------------------------------- Cartesian Forces: Max 0.022407186 RMS 0.008249454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.016097368 RMS 0.006303229 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= -2.53D-02 DEPred=-6.05D-02 R= 4.18D-01 Trust test= 4.18D-01 RLast= 3.39D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00245 0.00589 0.01456 0.01480 Eigenvalues --- 0.03068 0.03069 0.03069 0.03069 0.03302 Eigenvalues --- 0.03337 0.05320 0.05557 0.10558 0.10614 Eigenvalues --- 0.13614 0.13701 0.15949 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.21968 0.22001 Eigenvalues --- 0.22153 0.28279 0.28519 0.29204 0.30704 Eigenvalues --- 0.31347 0.31348 0.31350 0.33438 0.33874 Eigenvalues --- 0.33875 0.33875 0.33875 0.33875 0.59651 Eigenvalues --- 0.60481 0.73449 RFO step: Lambda=-7.64405670D-03 EMin= 2.36824140D-03 Quartic linear search produced a step of -0.09719. Iteration 1 RMS(Cart)= 0.05579864 RMS(Int)= 0.00060305 Iteration 2 RMS(Cart)= 0.00083649 RMS(Int)= 0.00007850 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00007850 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95268 0.00519 -0.00886 0.03896 0.03010 2.98278 R2 2.09057 -0.01610 0.00291 -0.05317 -0.05025 2.04032 R3 2.09145 -0.01501 0.00283 -0.04988 -0.04706 2.04439 R4 2.91129 -0.00971 -0.00011 -0.02960 -0.02971 2.88158 R5 2.09167 -0.01485 0.00280 -0.04936 -0.04656 2.04511 R6 2.09097 -0.01592 0.00287 -0.05256 -0.04969 2.04128 R7 2.91122 -0.00978 -0.00010 -0.02985 -0.02995 2.88126 R8 2.48960 -0.00578 0.00156 -0.01311 -0.01155 2.47805 R9 2.05643 -0.00980 0.00185 -0.03061 -0.02876 2.02766 R10 2.05664 -0.01043 0.00183 -0.03220 -0.03038 2.02627 R11 2.05567 -0.00971 0.00192 -0.03058 -0.02866 2.02700 R12 2.48959 -0.00578 0.00156 -0.01310 -0.01154 2.47805 R13 2.05642 -0.00980 0.00185 -0.03063 -0.02878 2.02765 R14 2.05665 -0.01042 0.00182 -0.03218 -0.03036 2.02629 R15 2.05566 -0.00972 0.00192 -0.03061 -0.02869 2.02697 A1 1.86212 0.00698 0.00458 0.01812 0.02271 1.88483 A2 1.87236 0.00380 0.00203 0.00968 0.01181 1.88417 A3 2.11497 -0.01599 -0.01624 -0.01986 -0.03594 2.07903 A4 1.88468 -0.00477 0.00038 -0.02779 -0.02725 1.85743 A5 1.87664 0.00354 0.00359 -0.00167 0.00213 1.87878 A6 1.84347 0.00673 0.00649 0.01816 0.02495 1.86842 A7 1.88365 0.00253 0.00249 -0.00214 0.00037 1.88402 A8 1.86221 0.00669 0.00457 0.01871 0.02336 1.88556 A9 2.11527 -0.01503 -0.01627 -0.01813 -0.03433 2.08093 A10 1.86803 -0.00366 0.00004 -0.01402 -0.01378 1.85425 A11 1.84593 0.00685 0.00658 0.01568 0.02232 1.86824 A12 1.87635 0.00320 0.00362 -0.00120 0.00264 1.87899 A13 2.16635 0.00200 -0.00239 0.01400 0.01162 2.17798 A14 1.99995 0.00302 -0.00004 0.01750 0.01747 2.01742 A15 2.11664 -0.00503 0.00245 -0.03159 -0.02913 2.08750 A16 2.13837 -0.00135 0.00033 -0.00806 -0.00773 2.13064 A17 2.13982 -0.00160 0.00020 -0.00904 -0.00885 2.13097 A18 2.00499 0.00295 -0.00053 0.01708 0.01655 2.02154 A19 2.16626 0.00201 -0.00238 0.01403 0.01166 2.17792 A20 2.00001 0.00300 -0.00004 0.01741 0.01737 2.01738 A21 2.11667 -0.00502 0.00245 -0.03151 -0.02906 2.08762 A22 2.13837 -0.00135 0.00033 -0.00803 -0.00771 2.13067 A23 2.13981 -0.00160 0.00020 -0.00907 -0.00888 2.13092 A24 2.00500 0.00295 -0.00053 0.01709 0.01656 2.02156 D1 0.01147 0.00040 -0.00111 -0.00284 -0.00388 0.00759 D2 2.01394 0.00069 0.00268 -0.01081 -0.00803 2.00591 D3 -2.11754 -0.00005 -0.00032 -0.00897 -0.00928 -2.12682 D4 -2.00475 0.00067 -0.00503 0.01569 0.01061 -1.99414 D5 -0.00228 0.00096 -0.00123 0.00772 0.00646 0.00418 D6 2.14942 0.00021 -0.00423 0.00957 0.00521 2.15463 D7 2.16327 -0.00034 -0.00412 -0.00351 -0.00760 2.15566 D8 -2.11744 -0.00005 -0.00033 -0.01147 -0.01175 -2.12920 D9 0.03426 -0.00080 -0.00333 -0.00963 -0.01300 0.02126 D10 1.08487 0.00021 -0.00366 0.01009 0.00640 1.09127 D11 -2.08033 -0.00011 -0.00137 0.00570 0.00431 -2.07602 D12 -3.05338 0.00097 -0.00625 0.01864 0.01251 -3.04087 D13 0.06461 0.00064 -0.00395 0.01425 0.01042 0.07504 D14 -1.04417 0.00035 -0.00044 -0.00521 -0.00575 -1.04992 D15 2.07382 0.00003 0.00185 -0.00959 -0.00784 2.06598 D16 1.08323 -0.00020 -0.00350 0.00143 -0.00210 1.08113 D17 -2.08192 -0.00051 -0.00121 -0.00243 -0.00366 -2.08558 D18 -1.06371 0.00107 -0.00072 0.00342 0.00264 -1.06108 D19 2.05432 0.00076 0.00157 -0.00043 0.00107 2.05540 D20 -3.05494 0.00058 -0.00610 0.01257 0.00655 -3.04838 D21 0.06310 0.00027 -0.00381 0.00871 0.00499 0.06809 D22 3.13039 -0.00067 0.00109 -0.01520 -0.01411 3.11628 D23 -0.01355 -0.00099 0.00132 -0.02257 -0.02125 -0.03481 D24 0.01391 -0.00044 -0.00135 -0.01122 -0.01257 0.00134 D25 -3.13004 -0.00076 -0.00112 -0.01859 -0.01971 3.13343 D26 3.13044 -0.00066 0.00109 -0.01472 -0.01364 3.11680 D27 -0.01355 -0.00099 0.00132 -0.02234 -0.02102 -0.03457 D28 0.01391 -0.00044 -0.00135 -0.01130 -0.01264 0.00126 D29 -3.13009 -0.00077 -0.00112 -0.01891 -0.02003 3.13307 Item Value Threshold Converged? Maximum Force 0.016097 0.000450 NO RMS Force 0.006303 0.000300 NO Maximum Displacement 0.145903 0.001800 NO RMS Displacement 0.055753 0.001200 NO Predicted change in Energy=-4.272894D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.360026 1.777563 0.051468 2 6 0 0.939769 0.312754 -0.046720 3 1 0 0.731913 2.340622 -0.791381 4 1 0 0.774703 2.241734 0.936330 5 1 0 1.564122 0.259684 -0.929092 6 1 0 1.595399 0.155310 0.797194 7 6 0 -1.150865 1.975329 0.109068 8 6 0 -1.928011 1.528211 1.065994 9 1 0 -1.574639 2.545460 -0.695097 10 1 0 -2.984317 1.712259 1.074446 11 1 0 -1.548156 0.948366 1.884563 12 6 0 -0.024260 -0.866810 -0.109836 13 6 0 -0.900250 -1.066793 -1.064940 14 1 0 0.061216 -1.578392 0.688687 15 1 0 -1.543147 -1.924864 -1.077474 16 1 0 -1.024512 -0.377879 -1.877641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.578420 0.000000 3 H 1.079690 2.170248 0.000000 4 H 1.081847 2.171313 1.731068 0.000000 5 H 2.171475 1.082226 2.245404 2.833991 0.000000 6 H 2.171165 1.080199 2.836330 2.246346 1.729722 7 C 1.524868 2.675664 2.118750 2.112616 3.375259 8 C 2.515264 3.307512 3.344406 2.798319 4.217170 9 H 2.211324 3.424561 2.317630 2.876319 3.889903 10 H 3.497911 4.314404 4.205534 3.798638 5.178073 11 H 2.772898 3.213040 3.781239 2.822698 4.251731 12 C 2.677013 1.524698 3.365103 3.375774 2.112611 13 C 3.305302 2.515073 3.788043 4.213894 2.801986 14 H 3.428960 2.211133 4.242536 3.894067 2.873058 15 H 4.313298 3.497750 4.842738 5.175748 3.801235 16 H 3.206921 2.772660 3.413977 4.244760 2.829710 6 7 8 9 10 6 H 0.000000 7 C 3.365703 0.000000 8 C 3.790980 1.311326 0.000000 9 H 4.241331 1.072994 2.064246 0.000000 10 H 4.845075 2.088709 1.072253 2.410955 0.000000 11 H 3.419538 2.089228 1.072644 3.034149 1.817245 12 C 2.119133 3.065112 3.277647 3.793388 4.100739 13 C 3.345047 3.270415 3.511584 3.693231 4.079637 14 H 2.317587 3.799214 3.708149 4.647261 4.500274 15 H 4.206182 4.095518 4.082438 4.486758 4.465019 16 H 3.781927 3.082299 3.621392 3.201088 4.113919 11 12 13 14 15 11 H 0.000000 12 C 3.097539 0.000000 13 C 3.630457 1.311326 0.000000 14 H 3.225632 1.072984 2.064306 0.000000 15 H 4.126638 2.088737 1.072268 2.411088 0.000000 16 H 4.023346 2.089185 1.072626 3.034152 1.817253 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.752920 1.170901 0.232593 2 6 0 -0.755912 1.169752 -0.230911 3 1 0 0.816873 1.722104 1.158776 4 1 0 1.325181 1.729574 -0.495963 5 1 0 -1.328955 1.728484 0.497548 6 1 0 -0.821940 1.723225 -1.156189 7 6 0 1.467473 -0.160611 0.436829 8 6 0 1.684646 -1.045542 -0.506203 9 1 0 1.826247 -0.346360 1.430858 10 1 0 2.212807 -1.959642 -0.318598 11 1 0 1.337683 -0.904165 -1.511287 12 6 0 -1.470692 -0.161289 -0.436153 13 6 0 -1.678515 -1.051605 0.503912 14 1 0 -1.837525 -0.342168 -1.428126 15 1 0 -2.206895 -1.965514 0.315910 16 1 0 -1.322986 -0.915171 1.506664 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7835542 2.7693091 2.1061102 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.0374753379 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.672210960 A.U. after 11 cycles Convg = 0.3473D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006265571 0.001912630 0.000768499 2 6 -0.002247759 -0.005817679 -0.000768907 3 1 0.001897986 0.001044240 -0.001301171 4 1 0.002485536 0.000067401 0.001144690 5 1 0.001600841 0.001670879 -0.001111818 6 1 0.001690143 0.000648891 0.001257336 7 6 0.006303532 -0.003498585 -0.002499880 8 6 -0.002826174 0.000093985 0.003809976 9 1 -0.001423450 0.000507057 -0.001361044 10 1 -0.001002249 0.000544423 -0.000629620 11 1 0.000769897 -0.000776112 0.000874209 12 6 0.002023087 0.006989006 0.002542447 13 6 -0.002045899 -0.002000810 -0.003803481 14 1 -0.000647577 -0.001368243 0.001331437 15 1 -0.000324046 -0.001099520 0.000606218 16 1 0.000011703 0.001082436 -0.000858891 ------------------------------------------------------------------- Cartesian Forces: Max 0.006989006 RMS 0.002443380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004837387 RMS 0.001468193 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= -4.20D-03 DEPred=-4.27D-03 R= 9.82D-01 SS= 1.41D+00 RLast= 1.74D-01 DXNew= 5.0454D-01 5.2148D-01 Trust test= 9.82D-01 RLast= 1.74D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00245 0.00589 0.01421 0.01444 Eigenvalues --- 0.03069 0.03069 0.03069 0.03080 0.03449 Eigenvalues --- 0.03465 0.05320 0.05624 0.10303 0.10379 Eigenvalues --- 0.13461 0.13602 0.15666 0.15997 0.16000 Eigenvalues --- 0.16000 0.16001 0.16033 0.21603 0.22001 Eigenvalues --- 0.22070 0.27638 0.28519 0.29115 0.31347 Eigenvalues --- 0.31348 0.31350 0.32570 0.33851 0.33874 Eigenvalues --- 0.33875 0.33875 0.33875 0.37446 0.59420 Eigenvalues --- 0.60481 0.73494 RFO step: Lambda=-2.33750447D-03 EMin= 2.36825315D-03 Quartic linear search produced a step of -0.01061. Iteration 1 RMS(Cart)= 0.16076824 RMS(Int)= 0.01008303 Iteration 2 RMS(Cart)= 0.01394865 RMS(Int)= 0.00014206 Iteration 3 RMS(Cart)= 0.00007394 RMS(Int)= 0.00012986 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00012986 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98278 -0.00003 -0.00032 -0.01149 -0.01181 2.97097 R2 2.04032 0.00221 0.00053 0.00659 0.00712 2.04744 R3 2.04439 0.00192 0.00050 0.00586 0.00636 2.05075 R4 2.88158 -0.00220 0.00032 -0.01042 -0.01011 2.87148 R5 2.04511 0.00175 0.00049 0.00535 0.00584 2.05095 R6 2.04128 0.00191 0.00053 0.00566 0.00619 2.04747 R7 2.88126 -0.00216 0.00032 -0.01028 -0.00997 2.87130 R8 2.47805 0.00482 0.00012 0.00921 0.00934 2.48738 R9 2.02766 0.00185 0.00031 0.00546 0.00576 2.03342 R10 2.02627 0.00108 0.00032 0.00308 0.00340 2.02967 R11 2.02700 0.00136 0.00030 0.00420 0.00450 2.03151 R12 2.47805 0.00484 0.00012 0.00925 0.00937 2.48742 R13 2.02765 0.00185 0.00031 0.00544 0.00575 2.03339 R14 2.02629 0.00107 0.00032 0.00305 0.00338 2.02967 R15 2.02697 0.00134 0.00030 0.00415 0.00446 2.03143 A1 1.88483 0.00002 -0.00024 0.00584 0.00579 1.89062 A2 1.88417 0.00009 -0.00013 0.00036 0.00042 1.88459 A3 2.07903 -0.00343 0.00038 -0.04154 -0.04106 2.03797 A4 1.85743 -0.00065 0.00029 -0.00952 -0.00949 1.84793 A5 1.87878 0.00218 -0.00002 0.02197 0.02182 1.90060 A6 1.86842 0.00199 -0.00026 0.02511 0.02465 1.89307 A7 1.88402 0.00014 0.00000 0.00001 0.00019 1.88421 A8 1.88556 -0.00003 -0.00025 0.00499 0.00492 1.89049 A9 2.08093 -0.00359 0.00036 -0.04274 -0.04230 2.03864 A10 1.85425 -0.00052 0.00015 -0.00594 -0.00608 1.84818 A11 1.86824 0.00202 -0.00024 0.02493 0.02447 1.89272 A12 1.87899 0.00223 -0.00003 0.02172 0.02153 1.90053 A13 2.17798 0.00092 -0.00012 0.00133 0.00107 2.17905 A14 2.01742 0.00024 -0.00019 0.00377 0.00345 2.02087 A15 2.08750 -0.00117 0.00031 -0.00578 -0.00560 2.08190 A16 2.13064 -0.00077 0.00008 -0.00487 -0.00479 2.12585 A17 2.13097 0.00006 0.00009 -0.00026 -0.00017 2.13080 A18 2.02154 0.00072 -0.00018 0.00510 0.00493 2.02647 A19 2.17792 0.00104 -0.00012 0.00186 0.00158 2.17950 A20 2.01738 0.00017 -0.00018 0.00342 0.00308 2.02046 A21 2.08762 -0.00122 0.00031 -0.00598 -0.00582 2.08180 A22 2.13067 -0.00079 0.00008 -0.00495 -0.00487 2.12580 A23 2.13092 0.00008 0.00009 -0.00012 -0.00003 2.13090 A24 2.02156 0.00071 -0.00018 0.00505 0.00487 2.02643 D1 0.00759 0.00027 0.00004 0.05845 0.05852 0.06611 D2 2.00591 -0.00028 0.00009 0.05404 0.05401 2.05992 D3 -2.12682 0.00005 0.00010 0.05597 0.05599 -2.07083 D4 -1.99414 0.00098 -0.00011 0.06642 0.06647 -1.92768 D5 0.00418 0.00042 -0.00007 0.06201 0.06196 0.06614 D6 2.15463 0.00075 -0.00006 0.06394 0.06393 2.21857 D7 2.15566 0.00071 0.00008 0.06247 0.06260 2.21827 D8 -2.12920 0.00015 0.00012 0.05806 0.05809 -2.07110 D9 0.02126 0.00048 0.00014 0.05999 0.06007 0.08133 D10 1.09127 0.00085 -0.00007 0.17856 0.17850 1.26976 D11 -2.07602 0.00042 -0.00005 0.14752 0.14742 -1.92860 D12 -3.04087 0.00023 -0.00013 0.17479 0.17446 -2.86641 D13 0.07504 -0.00019 -0.00011 0.14375 0.14338 0.21842 D14 -1.04992 0.00149 0.00006 0.18651 0.18685 -0.86307 D15 2.06598 0.00106 0.00008 0.15547 0.15578 2.22176 D16 1.08113 0.00089 0.00002 0.17715 0.17717 1.25830 D17 -2.08558 0.00043 0.00004 0.14441 0.14439 -1.94119 D18 -1.06108 0.00157 -0.00003 0.18659 0.18686 -0.87422 D19 2.05540 0.00111 -0.00001 0.15385 0.15408 2.20948 D20 -3.04838 0.00013 -0.00007 0.17104 0.17076 -2.87762 D21 0.06809 -0.00033 -0.00005 0.13830 0.13798 0.20607 D22 3.11628 -0.00019 0.00015 -0.01676 -0.01657 3.09971 D23 -0.03481 -0.00028 0.00023 -0.02000 -0.01973 -0.05454 D24 0.00134 0.00023 0.00013 0.01530 0.01539 0.01673 D25 3.13343 0.00015 0.00021 0.01206 0.01222 -3.13753 D26 3.11680 -0.00024 0.00014 -0.01850 -0.01831 3.09850 D27 -0.03457 -0.00030 0.00022 -0.02100 -0.02073 -0.05530 D28 0.00126 0.00022 0.00013 0.01533 0.01542 0.01668 D29 3.13307 0.00016 0.00021 0.01284 0.01300 -3.13711 Item Value Threshold Converged? Maximum Force 0.004837 0.000450 NO RMS Force 0.001468 0.000300 NO Maximum Displacement 0.458123 0.001800 NO RMS Displacement 0.157587 0.001200 NO Predicted change in Energy=-1.595825D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.337152 1.764862 0.048226 2 6 0 0.915524 0.305807 -0.043251 3 1 0 0.686760 2.324376 -0.811194 4 1 0 0.777970 2.246186 0.915228 5 1 0 1.569368 0.258671 -0.908225 6 1 0 1.550473 0.136588 0.818212 7 6 0 -1.173756 1.897552 0.140376 8 6 0 -1.891165 1.603356 1.204017 9 1 0 -1.660882 2.312309 -0.724812 10 1 0 -2.954648 1.751707 1.228199 11 1 0 -1.450702 1.190794 2.093662 12 6 0 -0.093213 -0.826257 -0.140882 13 6 0 -0.822350 -1.095126 -1.203271 14 1 0 -0.157954 -1.470438 0.718574 15 1 0 -1.493574 -1.933125 -1.231745 16 1 0 -0.790012 -0.484709 -2.087545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.572172 0.000000 3 H 1.083459 2.171794 0.000000 4 H 1.085213 2.168565 1.730597 0.000000 5 H 2.168356 1.085318 2.248455 2.810962 0.000000 6 H 2.171705 1.083473 2.861360 2.248683 1.730852 7 C 1.519520 2.632957 2.132881 2.128656 3.363068 8 C 2.515418 3.334188 3.350618 2.760600 4.271420 9 H 2.211204 3.335932 2.349262 2.939746 3.832178 10 H 3.496921 4.322666 4.212710 3.778214 5.221129 11 H 2.776650 3.308870 3.780468 2.733046 4.359014 12 C 2.633415 1.519424 3.314236 3.363664 2.128393 13 C 3.330199 2.515645 3.758209 4.267720 2.764080 14 H 3.340908 2.210833 4.177840 3.837698 2.935973 15 H 4.320300 3.497011 4.801774 5.218816 3.780244 16 H 3.300392 2.777212 3.420656 4.351207 2.740453 6 7 8 9 10 6 H 0.000000 7 C 3.313892 0.000000 8 C 3.761000 1.316267 0.000000 9 H 4.174625 1.076042 2.067856 0.000000 10 H 4.803417 2.091938 1.074053 2.408809 0.000000 11 H 3.427123 2.095598 1.075027 3.040686 1.823595 12 C 2.132753 2.943775 3.308233 3.556566 4.087553 13 C 3.351687 3.299242 3.770837 3.541564 4.308503 14 H 2.347591 3.565042 3.562006 4.318719 4.296909 15 H 4.213343 4.081554 4.312506 4.278865 4.665195 16 H 3.782500 3.284214 4.050547 3.230908 4.547677 11 12 13 14 15 11 H 0.000000 12 C 3.302190 0.000000 13 C 4.060791 1.316284 0.000000 14 H 3.262548 1.076024 2.067794 0.000000 15 H 4.562788 2.091925 1.074055 2.408673 0.000000 16 H 4.552616 2.095633 1.074986 3.040635 1.823540 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.726129 1.147328 0.298797 2 6 0 -0.729418 1.147980 -0.295431 3 1 0 0.708144 1.675422 1.244671 4 1 0 1.356608 1.737195 -0.358652 5 1 0 -1.359841 1.735739 0.364129 6 1 0 -0.711472 1.678982 -1.239692 7 6 0 1.380712 -0.208455 0.504506 8 6 0 1.831800 -0.980248 -0.461627 9 1 0 1.517758 -0.511674 1.527806 10 1 0 2.321076 -1.914459 -0.258037 11 1 0 1.722692 -0.719530 -1.498837 12 6 0 -1.384462 -0.206840 -0.505258 13 6 0 -1.824962 -0.987279 0.458836 14 1 0 -1.532397 -0.501205 -1.529608 15 1 0 -2.316126 -1.919838 0.252232 16 1 0 -1.705237 -0.735550 1.497052 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9227284 2.6451560 2.0916656 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.6557556337 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.674476189 A.U. after 12 cycles Convg = 0.9648D-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 -0.000821398 0.003012735 0.002637938 2 6 0.001576149 -0.002627348 -0.002685036 3 1 -0.001405470 -0.000351984 -0.000294319 4 1 -0.000824666 -0.000534759 -0.000052671 5 1 -0.000935489 -0.000211113 0.000136388 6 1 -0.001267636 -0.000692716 0.000253279 7 6 0.000547996 0.003656661 0.001988649 8 6 0.000623483 0.000952350 -0.000643613 9 1 -0.000630038 -0.002296171 -0.000086270 10 1 0.000422782 -0.000718117 -0.000495107 11 1 0.000275203 0.000753308 0.000212179 12 6 0.002850076 -0.002344630 -0.002032792 13 6 0.001124392 -0.000284968 0.000671725 14 1 -0.002044822 0.001204992 0.000112464 15 1 -0.000193728 0.000818045 0.000511485 16 1 0.000703164 -0.000336286 -0.000234297 ------------------------------------------------------------------- Cartesian Forces: Max 0.003656661 RMS 0.001392069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005008839 RMS 0.001172474 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= -2.27D-03 DEPred=-1.60D-03 R= 1.42D+00 SS= 1.41D+00 RLast= 6.04D-01 DXNew= 8.4853D-01 1.8115D+00 Trust test= 1.42D+00 RLast= 6.04D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00001 0.00237 0.00507 0.01418 0.02205 Eigenvalues --- 0.03068 0.03069 0.03069 0.03464 0.03656 Eigenvalues --- 0.03775 0.05371 0.07011 0.09932 0.12232 Eigenvalues --- 0.13247 0.13884 0.15680 0.15984 0.16000 Eigenvalues --- 0.16000 0.16008 0.16182 0.22004 0.22005 Eigenvalues --- 0.25317 0.27132 0.28520 0.30159 0.31346 Eigenvalues --- 0.31349 0.31358 0.32650 0.33857 0.33875 Eigenvalues --- 0.33875 0.33875 0.33990 0.38956 0.59434 Eigenvalues --- 0.60481 5.13683 RFO step: Lambda=-3.95293164D-03 EMin= 5.57217081D-06 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.21671710 RMS(Int)= 0.03264702 Iteration 2 RMS(Cart)= 0.05186434 RMS(Int)= 0.00090988 Iteration 3 RMS(Cart)= 0.00182189 RMS(Int)= 0.00038401 Iteration 4 RMS(Cart)= 0.00000146 RMS(Int)= 0.00038401 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038401 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97097 0.00501 0.00000 -0.00920 -0.00920 2.96177 R2 2.04744 -0.00040 0.00000 0.01344 0.01344 2.06088 R3 2.05075 -0.00061 0.00000 0.01141 0.01141 2.06217 R4 2.87148 -0.00097 0.00000 -0.02277 -0.02277 2.84871 R5 2.05095 -0.00066 0.00000 0.01021 0.01021 2.06116 R6 2.04747 -0.00043 0.00000 0.01137 0.01137 2.05884 R7 2.87130 -0.00085 0.00000 -0.02226 -0.02226 2.84904 R8 2.48738 -0.00169 0.00000 0.01771 0.01771 2.50509 R9 2.03342 -0.00053 0.00000 0.01075 0.01075 2.04417 R10 2.02967 -0.00053 0.00000 0.00566 0.00566 2.03533 R11 2.03151 0.00000 0.00000 0.00873 0.00873 2.04023 R12 2.48742 -0.00171 0.00000 0.01776 0.01776 2.50517 R13 2.03339 -0.00051 0.00000 0.01075 0.01075 2.04414 R14 2.02967 -0.00053 0.00000 0.00561 0.00561 2.03528 R15 2.03143 0.00002 0.00000 0.00867 0.00867 2.04010 A1 1.89062 -0.00121 0.00000 0.00343 0.00404 1.89466 A2 1.88459 0.00059 0.00000 0.00249 0.00306 1.88765 A3 2.03797 0.00204 0.00000 -0.06855 -0.06822 1.96975 A4 1.84793 0.00074 0.00000 -0.01455 -0.01538 1.83256 A5 1.90060 -0.00038 0.00000 0.04124 0.04069 1.94129 A6 1.89307 -0.00185 0.00000 0.03953 0.03893 1.93199 A7 1.88421 0.00064 0.00000 0.00224 0.00282 1.88703 A8 1.89049 -0.00119 0.00000 0.00151 0.00209 1.89258 A9 2.03864 0.00198 0.00000 -0.07125 -0.07099 1.96765 A10 1.84818 0.00070 0.00000 -0.00790 -0.00878 1.83940 A11 1.89272 -0.00183 0.00000 0.03938 0.03869 1.93141 A12 1.90053 -0.00036 0.00000 0.04062 0.03990 1.94043 A13 2.17905 -0.00106 0.00000 0.00202 0.00187 2.18092 A14 2.02087 0.00130 0.00000 0.01074 0.01058 2.03145 A15 2.08190 -0.00021 0.00000 -0.01433 -0.01446 2.06744 A16 2.12585 -0.00019 0.00000 -0.01101 -0.01102 2.11484 A17 2.13080 -0.00008 0.00000 -0.00054 -0.00054 2.13026 A18 2.02647 0.00027 0.00000 0.01149 0.01149 2.03795 A19 2.17950 -0.00106 0.00000 0.00313 0.00296 2.18246 A20 2.02046 0.00133 0.00000 0.01003 0.00984 2.03031 A21 2.08180 -0.00023 0.00000 -0.01488 -0.01504 2.06676 A22 2.12580 -0.00019 0.00000 -0.01120 -0.01120 2.11460 A23 2.13090 -0.00008 0.00000 -0.00021 -0.00021 2.13068 A24 2.02643 0.00027 0.00000 0.01136 0.01136 2.03779 D1 0.06611 0.00072 0.00000 0.12508 0.12511 0.19122 D2 2.05992 0.00126 0.00000 0.11776 0.11734 2.17726 D3 -2.07083 0.00123 0.00000 0.12138 0.12121 -1.94962 D4 -1.92768 0.00017 0.00000 0.13907 0.13948 -1.78820 D5 0.06614 0.00071 0.00000 0.13175 0.13171 0.19785 D6 2.21857 0.00068 0.00000 0.13537 0.13558 2.35415 D7 2.21827 0.00070 0.00000 0.13309 0.13330 2.35157 D8 -2.07110 0.00124 0.00000 0.12577 0.12553 -1.94557 D9 0.08133 0.00122 0.00000 0.12940 0.12940 0.21073 D10 1.26976 0.00123 0.00000 0.27040 0.27049 1.54026 D11 -1.92860 0.00195 0.00000 0.23747 0.23740 -1.69120 D12 -2.86641 0.00080 0.00000 0.25852 0.25788 -2.60853 D13 0.21842 0.00152 0.00000 0.22560 0.22479 0.44320 D14 -0.86307 0.00049 0.00000 0.28404 0.28484 -0.57823 D15 2.22176 0.00120 0.00000 0.25111 0.25174 2.47350 D16 1.25830 0.00123 0.00000 0.26882 0.26892 1.52722 D17 -1.94119 0.00195 0.00000 0.23319 0.23311 -1.70809 D18 -0.87422 0.00044 0.00000 0.28480 0.28566 -0.58856 D19 2.20948 0.00117 0.00000 0.24917 0.24984 2.45932 D20 -2.87762 0.00079 0.00000 0.25188 0.25120 -2.62643 D21 0.20607 0.00151 0.00000 0.21624 0.21538 0.42145 D22 3.09971 0.00106 0.00000 -0.00717 -0.00704 3.09267 D23 -0.05454 0.00109 0.00000 -0.01295 -0.01282 -0.06736 D24 0.01673 0.00029 0.00000 0.02605 0.02591 0.04264 D25 -3.13753 0.00031 0.00000 0.02027 0.02014 -3.11739 D26 3.09850 0.00109 0.00000 -0.01005 -0.00991 3.08858 D27 -0.05530 0.00108 0.00000 -0.01476 -0.01462 -0.06992 D28 0.01668 0.00029 0.00000 0.02595 0.02581 0.04250 D29 -3.13711 0.00029 0.00000 0.02125 0.02111 -3.11601 Item Value Threshold Converged? Maximum Force 0.005009 0.000450 NO RMS Force 0.001172 0.000300 NO Maximum Displacement 0.797649 0.001800 NO RMS Displacement 0.248220 0.001200 NO Predicted change in Energy=-3.842661D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.294759 1.744336 0.049986 2 6 0 0.872815 0.290600 -0.044570 3 1 0 0.595242 2.295965 -0.841507 4 1 0 0.790287 2.254101 0.877888 5 1 0 1.583631 0.261326 -0.871343 6 1 0 1.462316 0.095302 0.850603 7 6 0 -1.201908 1.768938 0.228455 8 6 0 -1.828364 1.729038 1.396047 9 1 0 -1.790810 1.910084 -0.667877 10 1 0 -2.901759 1.794962 1.455320 11 1 0 -1.296151 1.612891 2.328192 12 6 0 -0.200228 -0.752373 -0.228381 13 6 0 -0.691153 -1.141805 -1.396611 14 1 0 -0.523340 -1.270768 0.664347 15 1 0 -1.424349 -1.928285 -1.458671 16 1 0 -0.391996 -0.681757 -2.326310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.567303 0.000000 3 H 1.090571 2.175694 0.000000 4 H 1.091251 2.170962 1.730929 0.000000 5 H 2.170106 1.090721 2.262203 2.767735 0.000000 6 H 2.173359 1.089489 2.908259 2.261145 1.734180 7 C 1.507471 2.562128 2.156924 2.150810 3.352862 8 C 2.513914 3.382432 3.346927 2.720572 4.351661 9 H 2.211877 3.179015 2.423282 3.028168 3.761204 10 H 3.492171 4.331303 4.213720 3.765028 5.280543 11 H 2.781815 3.476041 3.753791 2.620639 4.511862 12 C 2.560480 1.507647 3.209526 3.353183 2.150149 13 C 3.375571 2.515114 3.712306 4.347435 2.723844 14 H 3.183957 2.211263 4.029939 3.767747 3.024068 15 H 4.326606 3.492863 4.722703 5.277923 3.766602 16 H 3.464728 2.784163 3.470750 4.503769 2.628581 6 7 8 9 10 6 H 0.000000 7 C 3.207213 0.000000 8 C 3.714185 1.325636 0.000000 9 H 4.022691 1.081730 2.072190 0.000000 10 H 4.722253 2.096514 1.077050 2.399047 0.000000 11 H 3.477856 2.107635 1.079645 3.051137 1.836582 12 C 2.155646 2.751195 3.383341 3.132377 4.077014 13 C 3.349304 3.372557 4.163404 3.324804 4.652408 14 H 2.417368 3.144880 3.352209 3.674115 3.959951 15 H 4.214319 4.070053 4.657108 3.936079 4.953449 16 H 3.759664 3.631624 4.661655 3.380047 5.170472 11 12 13 14 15 11 H 0.000000 12 C 3.651245 0.000000 13 C 4.672102 1.325680 0.000000 14 H 3.417763 1.081711 2.071797 0.000000 15 H 5.186202 2.096390 1.077022 2.398198 0.000000 16 H 5.267570 2.107859 1.079574 3.050938 1.836405 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.684497 1.102466 0.380944 2 6 0 -0.687796 1.106789 -0.376175 3 1 0 0.546911 1.580470 1.351473 4 1 0 1.373119 1.753941 -0.159621 5 1 0 -1.374842 1.753813 0.170635 6 1 0 -0.546073 1.587446 -1.343579 7 6 0 1.266139 -0.280152 0.531035 8 6 0 2.054904 -0.872598 -0.354499 9 1 0 1.081091 -0.780114 1.472276 10 1 0 2.473190 -1.846789 -0.164700 11 1 0 2.296423 -0.416056 -1.302588 12 6 0 -1.270324 -0.274728 -0.534517 13 6 0 -2.047986 -0.879255 0.352735 14 1 0 -1.098925 -0.761593 -1.485139 15 1 0 -2.469994 -1.850027 0.154018 16 1 0 -2.277504 -0.436228 1.310091 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3719491 2.4601256 2.0227099 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.3497449277 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.677858309 A.U. after 13 cycles Convg = 0.3506D-08 -V/T = 2.0022 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 0.011348782 0.004417818 0.003939521 2 6 0.009537233 0.005214438 -0.004259954 3 1 -0.007163156 -0.002923584 0.001905916 4 1 -0.005784015 -0.002143399 -0.001495282 5 1 -0.005100295 -0.002534290 0.001687687 6 1 -0.006407603 -0.003025368 -0.001871168 7 6 -0.012358627 0.015904573 0.008398171 8 6 0.005892445 -0.001156643 -0.008092780 9 1 0.003371130 -0.005156719 0.003293843 10 1 0.002930636 -0.001404599 0.000698755 11 1 -0.001798522 0.001818765 -0.002815815 12 6 0.002060237 -0.020461804 -0.008485029 13 6 0.003672150 0.004800766 0.008184673 14 1 -0.001259875 0.006080165 -0.003167077 15 1 0.001051166 0.003115917 -0.000661730 16 1 0.000008315 -0.002546036 0.002740269 ------------------------------------------------------------------- Cartesian Forces: Max 0.020461804 RMS 0.006153038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.012374161 RMS 0.004193520 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= -3.38D-03 DEPred=-3.84D-03 R= 8.80D-01 SS= 1.41D+00 RLast= 9.71D-01 DXNew= 1.4270D+00 2.9143D+00 Trust test= 8.80D-01 RLast= 9.71D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00038 0.00207 0.00238 0.01408 0.01828 Eigenvalues --- 0.02683 0.03069 0.03070 0.03076 0.03999 Eigenvalues --- 0.04028 0.05450 0.06214 0.09283 0.11125 Eigenvalues --- 0.12001 0.12859 0.15467 0.15962 0.16000 Eigenvalues --- 0.16000 0.16019 0.16171 0.21886 0.22008 Eigenvalues --- 0.23634 0.25301 0.28519 0.29554 0.31345 Eigenvalues --- 0.31349 0.31352 0.32680 0.33875 0.33875 Eigenvalues --- 0.33875 0.33896 0.33901 0.38755 0.58511 Eigenvalues --- 0.60481 5.21142 RFO step: Lambda=-9.85584567D-04 EMin= 3.76859484D-04 Quartic linear search produced a step of 0.24430. Iteration 1 RMS(Cart)= 0.13786313 RMS(Int)= 0.00708673 Iteration 2 RMS(Cart)= 0.01117050 RMS(Int)= 0.00037042 Iteration 3 RMS(Cart)= 0.00005272 RMS(Int)= 0.00036945 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00036945 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96177 0.01034 -0.00225 0.04388 0.04164 3.00341 R2 2.06088 -0.00501 0.00328 0.01049 0.01377 2.07465 R3 2.06217 -0.00476 0.00279 0.00720 0.00999 2.07216 R4 2.84871 0.00229 -0.00556 -0.03013 -0.03569 2.81302 R5 2.06116 -0.00454 0.00249 0.00547 0.00797 2.06913 R6 2.05884 -0.00446 0.00278 0.00793 0.01071 2.06955 R7 2.84904 0.00247 -0.00544 -0.02869 -0.03413 2.81491 R8 2.50509 -0.01229 0.00433 0.01455 0.01888 2.52397 R9 2.04417 -0.00524 0.00263 0.00552 0.00814 2.05232 R10 2.03533 -0.00297 0.00138 0.00219 0.00357 2.03890 R11 2.04023 -0.00351 0.00213 0.00407 0.00620 2.04643 R12 2.50517 -0.01237 0.00434 0.01455 0.01889 2.52406 R13 2.04414 -0.00515 0.00263 0.00574 0.00837 2.05251 R14 2.03528 -0.00295 0.00137 0.00212 0.00349 2.03877 R15 2.04010 -0.00344 0.00212 0.00409 0.00620 2.04630 A1 1.89466 -0.00275 0.00099 -0.02498 -0.02359 1.87107 A2 1.88765 0.00007 0.00075 0.00282 0.00385 1.89150 A3 1.96975 0.01089 -0.01666 -0.00995 -0.02643 1.94332 A4 1.83256 0.00337 -0.00376 0.00269 -0.00166 1.83089 A5 1.94129 -0.00509 0.00994 0.02489 0.03425 1.97554 A6 1.93199 -0.00691 0.00951 0.00449 0.01365 1.94564 A7 1.88703 0.00010 0.00069 0.00429 0.00531 1.89233 A8 1.89258 -0.00265 0.00051 -0.02770 -0.02679 1.86579 A9 1.96765 0.01115 -0.01734 -0.01281 -0.03003 1.93761 A10 1.83940 0.00304 -0.00215 0.00749 0.00472 1.84411 A11 1.93141 -0.00690 0.00945 0.00559 0.01464 1.94605 A12 1.94043 -0.00512 0.00975 0.02353 0.03245 1.97288 A13 2.18092 -0.00278 0.00046 0.00985 0.00968 2.19060 A14 2.03145 0.00065 0.00259 0.01398 0.01595 2.04740 A15 2.06744 0.00230 -0.00353 -0.01835 -0.02252 2.04492 A16 2.11484 0.00114 -0.00269 -0.01525 -0.01795 2.09689 A17 2.13026 -0.00035 -0.00013 -0.00167 -0.00180 2.12846 A18 2.03795 -0.00078 0.00281 0.01689 0.01970 2.05765 A19 2.18246 -0.00301 0.00072 0.01123 0.01133 2.19379 A20 2.03031 0.00086 0.00240 0.01367 0.01546 2.04577 A21 2.06676 0.00233 -0.00367 -0.01919 -0.02350 2.04326 A22 2.11460 0.00115 -0.00274 -0.01557 -0.01831 2.09628 A23 2.13068 -0.00038 -0.00005 -0.00119 -0.00125 2.12944 A24 2.03779 -0.00077 0.00278 0.01674 0.01951 2.05730 D1 0.19122 0.00145 0.03056 0.15488 0.18535 0.37657 D2 2.17726 0.00372 0.02867 0.15184 0.18005 2.35732 D3 -1.94962 0.00280 0.02961 0.15319 0.18279 -1.76683 D4 -1.78820 -0.00114 0.03407 0.16287 0.19709 -1.59110 D5 0.19785 0.00112 0.03218 0.15982 0.19180 0.38965 D6 2.35415 0.00020 0.03312 0.16117 0.19454 2.54869 D7 2.35157 0.00038 0.03257 0.16174 0.19451 2.54608 D8 -1.94557 0.00264 0.03067 0.15869 0.18921 -1.75636 D9 0.21073 0.00172 0.03161 0.16004 0.19195 0.40268 D10 1.54026 0.00103 0.06608 -0.10186 -0.03589 1.50437 D11 -1.69120 0.00342 0.05800 -0.02990 0.02848 -1.66271 D12 -2.60853 0.00156 0.06300 -0.12317 -0.06096 -2.66948 D13 0.44320 0.00395 0.05491 -0.05121 0.00342 0.44662 D14 -0.57823 -0.00168 0.06958 -0.10180 -0.03207 -0.61029 D15 2.47350 0.00071 0.06150 -0.02983 0.03230 2.50581 D16 1.52722 0.00099 0.06570 -0.08414 -0.01852 1.50870 D17 -1.70809 0.00346 0.05695 -0.01245 0.04491 -1.66317 D18 -0.58856 -0.00193 0.06978 -0.08477 -0.01479 -0.60335 D19 2.45932 0.00054 0.06103 -0.01308 0.04864 2.50795 D20 -2.62643 0.00178 0.06137 -0.11206 -0.05154 -2.67797 D21 0.42145 0.00425 0.05262 -0.04037 0.01189 0.43334 D22 3.09267 0.00218 -0.00172 0.06777 0.06568 -3.12483 D23 -0.06736 0.00243 -0.00313 0.06626 0.06277 -0.00459 D24 0.04264 -0.00017 0.00633 -0.00711 -0.00042 0.04222 D25 -3.11739 0.00008 0.00492 -0.00862 -0.00333 -3.12072 D26 3.08858 0.00233 -0.00242 0.06792 0.06514 -3.12947 D27 -0.06992 0.00248 -0.00357 0.06620 0.06226 -0.00766 D28 0.04250 -0.00011 0.00631 -0.00679 -0.00013 0.04237 D29 -3.11601 0.00004 0.00516 -0.00852 -0.00300 -3.11900 Item Value Threshold Converged? Maximum Force 0.012374 0.000450 NO RMS Force 0.004194 0.000300 NO Maximum Displacement 0.380244 0.001800 NO RMS Displacement 0.138873 0.001200 NO Predicted change in Energy=-1.009164D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.255076 1.743360 0.000223 2 6 0 0.842540 0.266584 0.003316 3 1 0 0.513858 2.193752 -0.966973 4 1 0 0.803655 2.335153 0.742676 5 1 0 1.646413 0.212412 -0.738129 6 1 0 1.325906 0.118232 0.974767 7 6 0 -1.207941 1.745037 0.274934 8 6 0 -1.769807 1.755624 1.486583 9 1 0 -1.875667 1.761576 -0.581424 10 1 0 -2.844068 1.740294 1.585797 11 1 0 -1.177300 1.759877 2.393029 12 6 0 -0.225418 -0.733790 -0.275230 13 6 0 -0.626312 -1.128984 -1.486482 14 1 0 -0.702076 -1.202846 0.580622 15 1 0 -1.419086 -1.854178 -1.584277 16 1 0 -0.190779 -0.729547 -2.393864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.589336 0.000000 3 H 1.097857 2.182537 0.000000 4 H 1.096538 2.197076 1.739792 0.000000 5 H 2.196539 1.094937 2.293635 2.721958 0.000000 6 H 2.176569 1.095157 2.955937 2.289400 1.745166 7 C 1.488585 2.542454 2.169855 2.147914 3.394492 8 C 2.511885 3.352861 3.380387 2.740795 4.359060 9 H 2.208780 3.156829 2.458710 3.043189 3.850911 10 H 3.481199 4.274009 4.242396 3.790857 5.281996 11 H 2.788816 3.467046 3.786539 2.641740 4.491342 12 C 2.538310 1.489588 3.097667 3.393160 2.147865 13 C 3.352237 2.514883 3.551120 4.360527 2.743111 14 H 3.151687 2.208698 3.925611 3.848496 3.042607 15 H 4.272673 3.483251 4.528031 5.282592 3.792630 16 H 3.470693 2.794011 3.328395 4.496573 2.646512 6 7 8 9 10 6 H 0.000000 7 C 3.091382 0.000000 8 C 3.539273 1.335626 0.000000 9 H 3.920763 1.086039 2.070723 0.000000 10 H 4.515875 2.096496 1.078942 2.373836 0.000000 11 H 3.312477 2.118368 1.082925 3.055338 1.852059 12 C 2.166804 2.722612 3.418524 3.007312 4.054854 13 C 3.380007 3.420655 4.297402 3.276485 4.752904 14 H 2.452205 3.006553 3.273127 3.393444 3.776319 15 H 4.239585 4.056550 4.752247 3.779928 5.000017 16 H 3.790348 3.778978 4.871065 3.511336 5.383100 11 12 13 14 15 11 H 0.000000 12 C 3.774130 0.000000 13 C 4.868235 1.335674 0.000000 14 H 3.505479 1.086140 2.069810 0.000000 15 H 5.379481 2.096119 1.078870 2.371734 0.000000 16 H 5.484961 2.118921 1.082857 3.054996 1.851746 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.651669 1.063292 0.454472 2 6 0 -0.651740 1.066503 -0.454980 3 1 0 0.365364 1.468774 1.433708 4 1 0 1.361248 1.791674 0.044165 5 1 0 -1.359312 1.793509 -0.043045 6 1 0 -0.356859 1.462241 -1.432633 7 6 0 1.252182 -0.296358 0.535858 8 6 0 2.121595 -0.813957 -0.335985 9 1 0 0.978096 -0.911917 1.387589 10 1 0 2.491405 -1.818493 -0.200843 11 1 0 2.462887 -0.260658 -1.202073 12 6 0 -1.251467 -0.294737 -0.533886 13 6 0 -2.123120 -0.813871 0.334876 14 1 0 -0.977054 -0.909782 -1.386010 15 1 0 -2.492835 -1.817863 0.196052 16 1 0 -2.467654 -0.262714 1.200961 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6172045 2.3823478 2.0123348 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.2296939827 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.677961548 A.U. after 12 cycles Convg = 0.8917D-08 -V/T = 2.0026 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 0.028419392 0.000700646 -0.003330522 2 6 0.016802627 0.019653311 0.002361207 3 1 -0.011150706 -0.003553180 0.006553671 4 1 -0.006696805 -0.005343210 -0.002921949 5 1 -0.007422155 -0.000857670 0.003077929 6 1 -0.008719846 -0.005661717 -0.005928509 7 6 -0.030259312 0.012815293 0.016785373 8 6 0.011675656 -0.000802112 -0.018018280 9 1 0.007503372 -0.003559114 0.004799778 10 1 0.004901545 0.000461216 0.002555295 11 1 -0.004438484 0.000545243 -0.004438015 12 6 -0.012724108 -0.030742684 -0.016591262 13 6 0.008162086 0.008781994 0.018018287 14 1 0.002997497 0.007838660 -0.004793630 15 1 0.003753056 0.003083806 -0.002567893 16 1 -0.002803814 -0.003360482 0.004438522 ------------------------------------------------------------------- Cartesian Forces: Max 0.030742684 RMS 0.011145460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.023287426 RMS 0.006396680 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.03D-04 DEPred=-1.01D-03 R= 1.02D-01 Trust test= 1.02D-01 RLast= 6.09D-01 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00059 0.00186 0.00237 0.01369 0.02179 Eigenvalues --- 0.03069 0.03070 0.03074 0.03695 0.04168 Eigenvalues --- 0.04452 0.05508 0.06345 0.08975 0.11494 Eigenvalues --- 0.12669 0.14599 0.15818 0.15998 0.16000 Eigenvalues --- 0.16000 0.16040 0.16165 0.21851 0.22001 Eigenvalues --- 0.25127 0.28516 0.29519 0.29905 0.31349 Eigenvalues --- 0.31351 0.31390 0.32613 0.33805 0.33875 Eigenvalues --- 0.33875 0.33875 0.33959 0.39604 0.60481 Eigenvalues --- 0.61950 3.77616 RFO step: Lambda=-2.72930343D-03 EMin= 5.93183984D-04 Quartic linear search produced a step of -0.45551. Iteration 1 RMS(Cart)= 0.12602820 RMS(Int)= 0.00557717 Iteration 2 RMS(Cart)= 0.01107721 RMS(Int)= 0.00018334 Iteration 3 RMS(Cart)= 0.00005401 RMS(Int)= 0.00018112 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.00341 0.00119 -0.01897 -0.02033 -0.03929 2.96412 R2 2.07465 -0.00986 -0.00627 0.00319 -0.00308 2.07157 R3 2.07216 -0.00821 -0.00455 0.00471 0.00016 2.07232 R4 2.81302 0.01076 0.01626 0.00001 0.01627 2.82929 R5 2.06913 -0.00749 -0.00363 0.00473 0.00110 2.07023 R6 2.06955 -0.00834 -0.00488 0.00369 -0.00119 2.06835 R7 2.81491 0.01039 0.01555 0.00001 0.01556 2.83047 R8 2.52397 -0.02316 -0.00860 0.00384 -0.00476 2.51921 R9 2.05232 -0.00845 -0.00371 -0.00264 -0.00635 2.04597 R10 2.03890 -0.00465 -0.00163 0.00349 0.00186 2.04077 R11 2.04643 -0.00614 -0.00282 -0.00489 -0.00771 2.03872 R12 2.52406 -0.02329 -0.00860 0.00380 -0.00480 2.51926 R13 2.05251 -0.00848 -0.00381 -0.00246 -0.00627 2.04624 R14 2.03877 -0.00460 -0.00159 0.00352 0.00193 2.04070 R15 2.04630 -0.00609 -0.00283 -0.00496 -0.00778 2.03852 A1 1.87107 -0.00116 0.01074 0.01242 0.02296 1.89403 A2 1.89150 -0.00261 -0.00175 -0.01532 -0.01698 1.87452 A3 1.94332 0.01352 0.01204 -0.04229 -0.03035 1.91297 A4 1.83089 0.00434 0.00076 0.00939 0.01038 1.84127 A5 1.97554 -0.00780 -0.01560 0.00534 -0.00996 1.96558 A6 1.94564 -0.00664 -0.00622 0.03202 0.02557 1.97121 A7 1.89233 -0.00281 -0.00242 -0.01421 -0.01655 1.87578 A8 1.86579 -0.00085 0.01220 0.01185 0.02388 1.88968 A9 1.93761 0.01418 0.01368 -0.04109 -0.02746 1.91016 A10 1.84411 0.00377 -0.00215 0.00748 0.00559 1.84970 A11 1.94605 -0.00672 -0.00667 0.03237 0.02554 1.97159 A12 1.97288 -0.00782 -0.01478 0.00441 -0.00996 1.96292 A13 2.19060 -0.00474 -0.00441 0.00777 0.00337 2.19397 A14 2.04740 -0.00065 -0.00727 -0.02219 -0.02943 2.01797 A15 2.04492 0.00541 0.01026 0.01412 0.02438 2.06930 A16 2.09689 0.00320 0.00817 0.00111 0.00927 2.10616 A17 2.12846 -0.00027 0.00082 -0.00138 -0.00057 2.12788 A18 2.05765 -0.00292 -0.00897 0.00042 -0.00856 2.04909 A19 2.19379 -0.00530 -0.00516 0.00760 0.00245 2.19623 A20 2.04577 -0.00040 -0.00704 -0.02210 -0.02913 2.01664 A21 2.04326 0.00572 0.01070 0.01415 0.02485 2.06811 A22 2.09628 0.00325 0.00834 0.00101 0.00934 2.10562 A23 2.12944 -0.00037 0.00057 -0.00133 -0.00077 2.12866 A24 2.05730 -0.00287 -0.00889 0.00046 -0.00844 2.04886 D1 0.37657 0.00227 -0.08443 0.14234 0.05814 0.43471 D2 2.35732 0.00486 -0.08202 0.15010 0.06832 2.42564 D3 -1.76683 0.00342 -0.08326 0.13789 0.05448 -1.71236 D4 -1.59110 -0.00094 -0.08978 0.13268 0.04318 -1.54792 D5 0.38965 0.00166 -0.08737 0.14044 0.05336 0.44301 D6 2.54869 0.00022 -0.08862 0.12823 0.03951 2.58820 D7 2.54608 0.00040 -0.08860 0.13040 0.04167 2.58774 D8 -1.75636 0.00299 -0.08619 0.13815 0.05184 -1.70451 D9 0.40268 0.00155 -0.08744 0.12595 0.03800 0.44068 D10 1.50437 0.00042 0.01635 0.16522 0.18113 1.68550 D11 -1.66271 0.00137 -0.01297 0.15145 0.13829 -1.52443 D12 -2.66948 0.00327 0.02777 0.15418 0.18208 -2.48741 D13 0.44662 0.00422 -0.00156 0.14041 0.13923 0.58585 D14 -0.61029 -0.00104 0.01461 0.19202 0.20656 -0.40373 D15 2.50581 -0.00009 -0.01472 0.17825 0.16371 2.66952 D16 1.50870 0.00014 0.00844 0.17831 0.18633 1.69504 D17 -1.66317 0.00122 -0.02046 0.16449 0.14386 -1.51931 D18 -0.60335 -0.00147 0.00674 0.20262 0.20926 -0.39409 D19 2.50795 -0.00038 -0.02216 0.18880 0.16679 2.67474 D20 -2.67797 0.00376 0.02348 0.16725 0.19088 -2.48709 D21 0.43334 0.00485 -0.00542 0.15343 0.14841 0.58175 D22 -3.12483 0.00011 -0.02992 -0.04349 -0.07359 3.08476 D23 -0.00459 0.00095 -0.02859 -0.03501 -0.06378 -0.06837 D24 0.04222 -0.00076 0.00019 -0.02926 -0.02889 0.01333 D25 -3.12072 0.00008 0.00152 -0.02078 -0.01908 -3.13981 D26 -3.12947 0.00029 -0.02967 -0.04189 -0.07174 3.08198 D27 -0.00766 0.00100 -0.02836 -0.03307 -0.06161 -0.06927 D28 0.04237 -0.00070 0.00006 -0.02753 -0.02729 0.01508 D29 -3.11900 0.00001 0.00137 -0.01871 -0.01716 -3.13617 Item Value Threshold Converged? Maximum Force 0.023287 0.000450 NO RMS Force 0.006397 0.000300 NO Maximum Displacement 0.368986 0.001800 NO RMS Displacement 0.121174 0.001200 NO Predicted change in Energy=-2.366997D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.241011 1.727808 0.024244 2 6 0 0.818794 0.270289 -0.021935 3 1 0 0.445207 2.213926 -0.936851 4 1 0 0.823315 2.288115 0.765567 5 1 0 1.627264 0.260179 -0.761144 6 1 0 1.289876 0.057193 0.942772 7 6 0 -1.220424 1.678918 0.345819 8 6 0 -1.756294 1.834681 1.556503 9 1 0 -1.883055 1.566317 -0.502967 10 1 0 -2.828114 1.835873 1.688580 11 1 0 -1.147110 1.953141 2.438979 12 6 0 -0.281877 -0.692332 -0.346516 13 6 0 -0.560859 -1.180139 -1.555425 14 1 0 -0.846459 -1.059262 0.501489 15 1 0 -1.342169 -1.914095 -1.685936 16 1 0 -0.030116 -0.858057 -2.437611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.568543 0.000000 3 H 1.096225 2.180450 0.000000 4 H 1.096623 2.166057 1.745478 0.000000 5 H 2.166210 1.095517 2.290253 2.662650 0.000000 6 H 2.175952 1.094526 2.982943 2.286066 1.748818 7 C 1.497196 2.505572 2.169286 2.173518 3.368608 8 C 2.519616 3.401450 3.347722 2.735977 4.393064 9 H 2.194468 3.034974 2.455292 3.074835 3.754330 10 H 3.493024 4.321672 4.213127 3.793338 5.323002 11 H 2.794387 3.571115 3.741618 2.606740 4.561147 12 C 2.503588 1.497821 3.053438 3.367676 2.173480 13 C 3.405071 2.521661 3.593672 4.396786 2.737386 14 H 3.029540 2.194253 3.801445 3.750043 3.074813 15 H 4.323730 3.494309 4.560307 5.325201 3.794765 16 H 3.580634 2.798090 3.451854 4.570240 2.609196 6 7 8 9 10 6 H 0.000000 7 C 3.047614 0.000000 8 C 3.579844 1.333106 0.000000 9 H 3.799356 1.082680 2.080745 0.000000 10 H 4.547282 2.100549 1.079927 2.401806 0.000000 11 H 3.431057 2.112319 1.078844 3.057171 1.844621 12 C 2.166670 2.642541 3.490154 2.773038 4.125137 13 C 3.346222 3.496279 4.494697 3.224731 4.975976 14 H 2.450536 2.767980 3.211816 2.996186 3.703775 15 H 4.209958 4.129479 4.973754 3.715541 5.259055 16 H 3.742600 3.949755 5.116979 3.613007 5.666701 11 12 13 14 15 11 H 0.000000 12 C 3.937783 0.000000 13 C 5.110421 1.333135 0.000000 14 H 3.594278 1.082821 2.080162 0.000000 15 H 5.657605 2.100231 1.079894 2.400270 0.000000 16 H 5.738610 2.112707 1.078739 3.056994 1.844374 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.643336 1.048287 0.448884 2 6 0 -0.641484 1.048293 -0.450874 3 1 0 0.371288 1.418020 1.444373 4 1 0 1.332214 1.795513 0.036958 5 1 0 -1.329258 1.796716 -0.042231 6 1 0 -0.362972 1.406924 -1.446767 7 6 0 1.230262 -0.328555 0.486539 8 6 0 2.227899 -0.770258 -0.279484 9 1 0 0.834691 -0.985374 1.250941 10 1 0 2.623975 -1.766302 -0.148090 11 1 0 2.663739 -0.160992 -1.055848 12 6 0 -1.228371 -0.329408 -0.482041 13 6 0 -2.232076 -0.767573 0.278114 14 1 0 -0.828684 -0.990146 -1.241105 15 1 0 -2.626750 -1.764275 0.147772 16 1 0 -2.675641 -0.154793 1.047158 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0240859 2.2869270 1.9359416 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.1671162452 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.679369760 A.U. after 12 cycles Convg = 0.5382D-08 -V/T = 2.0024 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 0.021888422 0.001543409 0.004480004 2 6 0.014343867 0.014242300 -0.004989060 3 1 -0.009544043 -0.004615467 0.005720270 4 1 -0.010293110 -0.001793311 -0.002895112 5 1 -0.008008426 -0.005785559 0.002915916 6 1 -0.008884981 -0.003612546 -0.005343325 7 6 -0.021559421 0.023751441 0.014495867 8 6 0.007445291 -0.003867515 -0.017104612 9 1 0.004233281 -0.001795651 0.005102478 10 1 0.005350736 -0.001947948 0.001490843 11 1 -0.002489894 0.001891173 -0.002542914 12 6 0.000833617 -0.032595616 -0.014217617 13 6 0.002841288 0.008092726 0.017104268 14 1 0.001859798 0.004339643 -0.005200405 15 1 0.002532415 0.005080081 -0.001536302 16 1 -0.000548839 -0.002927159 0.002519701 ------------------------------------------------------------------- Cartesian Forces: Max 0.032595616 RMS 0.010057141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.024351607 RMS 0.007455023 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.41D-03 DEPred=-2.37D-03 R= 5.95D-01 SS= 1.41D+00 RLast= 6.43D-01 DXNew= 2.4000D+00 1.9298D+00 Trust test= 5.95D-01 RLast= 6.43D-01 DXMaxT set to 1.93D+00 ITU= 1 0 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00177 0.00237 0.00369 0.01413 0.02192 Eigenvalues --- 0.02932 0.03069 0.03069 0.03089 0.04355 Eigenvalues --- 0.04434 0.05550 0.06310 0.08691 0.09765 Eigenvalues --- 0.11860 0.12475 0.14748 0.15978 0.16000 Eigenvalues --- 0.16000 0.16002 0.16161 0.21829 0.22005 Eigenvalues --- 0.24083 0.25386 0.28520 0.29574 0.31342 Eigenvalues --- 0.31349 0.31352 0.32615 0.33792 0.33875 Eigenvalues --- 0.33875 0.33875 0.33925 0.39983 0.60481 Eigenvalues --- 0.64082 2.85764 RFO step: Lambda=-4.58384967D-03 EMin= 1.76677689D-03 Quartic linear search produced a step of -0.18285. Iteration 1 RMS(Cart)= 0.10547199 RMS(Int)= 0.00638156 Iteration 2 RMS(Cart)= 0.00891141 RMS(Int)= 0.00028995 Iteration 3 RMS(Cart)= 0.00004849 RMS(Int)= 0.00028841 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00028841 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96412 0.01432 0.00718 -0.03562 -0.02843 2.93568 R2 2.07157 -0.00884 0.00056 -0.01588 -0.01532 2.05624 R3 2.07232 -0.00834 -0.00003 -0.01004 -0.01007 2.06225 R4 2.82929 0.00657 -0.00298 0.04619 0.04321 2.87250 R5 2.07023 -0.00782 -0.00020 -0.00767 -0.00787 2.06236 R6 2.06835 -0.00783 0.00022 -0.01125 -0.01103 2.05733 R7 2.83047 0.00634 -0.00284 0.04350 0.04065 2.87112 R8 2.51921 -0.02109 0.00087 -0.02556 -0.02469 2.49452 R9 2.04597 -0.00640 0.00116 -0.01316 -0.01200 2.03397 R10 2.04077 -0.00513 -0.00034 -0.00290 -0.00324 2.03753 R11 2.03872 -0.00328 0.00141 -0.01086 -0.00945 2.02927 R12 2.51926 -0.02116 0.00088 -0.02562 -0.02474 2.49452 R13 2.04624 -0.00651 0.00115 -0.01365 -0.01251 2.03373 R14 2.04070 -0.00510 -0.00035 -0.00273 -0.00309 2.03762 R15 2.03852 -0.00320 0.00142 -0.01096 -0.00954 2.02898 A1 1.89403 -0.00635 -0.00420 0.01759 0.01389 1.90792 A2 1.87452 -0.00177 0.00310 -0.02827 -0.02487 1.84965 A3 1.91297 0.02407 0.00555 0.04264 0.04844 1.96141 A4 1.84127 0.00551 -0.00190 0.02544 0.02324 1.86451 A5 1.96558 -0.00924 0.00182 -0.04453 -0.04324 1.92234 A6 1.97121 -0.01280 -0.00468 -0.01259 -0.01713 1.95409 A7 1.87578 -0.00196 0.00303 -0.02902 -0.02563 1.85015 A8 1.88968 -0.00599 -0.00437 0.02253 0.01861 1.90829 A9 1.91016 0.02435 0.00502 0.04745 0.05262 1.96278 A10 1.84970 0.00512 -0.00102 0.01471 0.01333 1.86304 A11 1.97159 -0.01279 -0.00467 -0.01328 -0.01784 1.95376 A12 1.96292 -0.00915 0.00182 -0.04208 -0.04110 1.92182 A13 2.19397 -0.00446 -0.00062 -0.00261 -0.00326 2.19071 A14 2.01797 0.00211 0.00538 -0.03800 -0.03264 1.98533 A15 2.06930 0.00247 -0.00446 0.03875 0.03423 2.10352 A16 2.10616 0.00200 -0.00169 0.02042 0.01872 2.12487 A17 2.12788 -0.00023 0.00010 0.00091 0.00100 2.12889 A18 2.04909 -0.00178 0.00157 -0.02122 -0.01966 2.02942 A19 2.19623 -0.00482 -0.00045 -0.00466 -0.00513 2.19111 A20 2.01664 0.00228 0.00533 -0.03781 -0.03250 1.98415 A21 2.06811 0.00267 -0.00454 0.04065 0.03606 2.10416 A22 2.10562 0.00206 -0.00171 0.02077 0.01905 2.12468 A23 2.12866 -0.00031 0.00014 0.00028 0.00041 2.12908 A24 2.04886 -0.00175 0.00154 -0.02096 -0.01943 2.02943 D1 0.43471 0.00137 -0.01063 0.05958 0.04866 0.48337 D2 2.42564 0.00339 -0.01249 0.07319 0.06010 2.48574 D3 -1.71236 0.00348 -0.00996 0.06525 0.05542 -1.65694 D4 -1.54792 -0.00105 -0.00790 0.03562 0.02764 -1.52028 D5 0.44301 0.00098 -0.00976 0.04923 0.03908 0.48209 D6 2.58820 0.00107 -0.00722 0.04129 0.03440 2.62260 D7 2.58774 0.00113 -0.00762 0.04296 0.03560 2.62335 D8 -1.70451 0.00315 -0.00948 0.05657 0.04704 -1.65747 D9 0.44068 0.00325 -0.00695 0.04863 0.04236 0.48304 D10 1.68550 0.00096 -0.03312 -0.10429 -0.13723 1.54828 D11 -1.52443 0.00317 -0.02529 -0.13560 -0.16043 -1.68486 D12 -2.48741 0.00358 -0.03329 -0.08173 -0.11568 -2.60309 D13 0.58585 0.00578 -0.02546 -0.11304 -0.13888 0.44697 D14 -0.40373 -0.00508 -0.03777 -0.08974 -0.12745 -0.53119 D15 2.66952 -0.00288 -0.02993 -0.12105 -0.15065 2.51887 D16 1.69504 0.00067 -0.03407 -0.11633 -0.15017 1.54486 D17 -1.51931 0.00300 -0.02631 -0.14488 -0.17071 -1.69002 D18 -0.39409 -0.00534 -0.03826 -0.10372 -0.14186 -0.53595 D19 2.67474 -0.00302 -0.03050 -0.13227 -0.16239 2.51235 D20 -2.48709 0.00386 -0.03490 -0.08273 -0.11836 -2.60545 D21 0.58175 0.00618 -0.02714 -0.11128 -0.13890 0.44285 D22 3.08476 0.00306 0.01346 -0.05933 -0.04607 3.03870 D23 -0.06837 0.00305 0.01166 -0.04736 -0.03589 -0.10426 D24 0.01333 0.00081 0.00528 -0.02442 -0.01894 -0.00562 D25 -3.13981 0.00081 0.00349 -0.01245 -0.00876 3.13462 D26 3.08198 0.00316 0.01312 -0.05754 -0.04460 3.03738 D27 -0.06927 0.00301 0.01127 -0.04644 -0.03535 -0.10462 D28 0.01508 0.00080 0.00499 -0.02522 -0.02006 -0.00498 D29 -3.13617 0.00065 0.00314 -0.01413 -0.01081 3.13620 Item Value Threshold Converged? Maximum Force 0.024352 0.000450 NO RMS Force 0.007455 0.000300 NO Maximum Displacement 0.413843 0.001800 NO RMS Displacement 0.106154 0.001200 NO Predicted change in Energy=-2.900300D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.230672 1.715147 -0.001972 2 6 0 0.801858 0.270488 0.005745 3 1 0 0.408467 2.167282 -0.975606 4 1 0 0.824976 2.276998 0.720558 5 1 0 1.621865 0.267260 -0.714416 6 1 0 1.239525 0.061088 0.980345 7 6 0 -1.252265 1.752978 0.329775 8 6 0 -1.764623 1.846824 1.542703 9 1 0 -1.889684 1.785313 -0.536909 10 1 0 -2.824470 1.962685 1.703455 11 1 0 -1.151310 1.810986 2.423440 12 6 0 -0.251603 -0.771962 -0.328751 13 6 0 -0.560872 -1.188266 -1.542654 14 1 0 -0.691500 -1.235344 0.537263 15 1 0 -1.252466 -1.999426 -1.705019 16 1 0 -0.139578 -0.739495 -2.422388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553497 0.000000 3 H 1.088118 2.171551 0.000000 4 H 1.091294 2.130159 1.749997 0.000000 5 H 2.130580 1.091353 2.269501 2.594846 0.000000 6 H 2.172244 1.088690 2.992065 2.269272 1.749544 7 C 1.520063 2.553859 2.152603 2.177668 3.399752 8 C 2.526769 3.381406 3.341690 2.750817 4.365536 9 H 2.187919 3.135852 2.370623 3.031890 3.829748 10 H 3.507656 4.346954 4.203702 3.792537 5.337645 11 H 2.793149 3.468898 3.756776 2.650034 4.463152 12 C 2.554425 1.519332 3.081115 3.399445 2.176833 13 C 3.380835 2.526367 3.538483 4.364717 2.751158 14 H 3.137925 2.186358 3.882855 3.830123 3.029221 15 H 4.347197 3.507060 4.544469 5.337320 3.792221 16 H 3.467097 2.793241 3.292853 4.461805 2.652057 6 7 8 9 10 6 H 0.000000 7 C 3.081356 0.000000 8 C 3.539775 1.320042 0.000000 9 H 3.881618 1.076332 2.084277 0.000000 10 H 4.544779 2.098285 1.078212 2.434033 0.000000 11 H 3.295566 2.096900 1.073841 3.051151 1.827801 12 C 2.152016 2.794692 3.556629 3.044059 4.269403 13 C 3.341832 3.554564 4.492239 3.408729 5.058615 14 H 2.367683 3.047553 3.415006 3.422552 4.017083 15 H 4.203204 4.268597 5.060004 4.011829 5.457766 16 H 3.757852 3.876196 5.005173 3.604518 5.615425 11 12 13 14 15 11 H 0.000000 12 C 3.880161 0.000000 13 C 5.007397 1.320044 0.000000 14 H 3.612370 1.076203 2.084546 0.000000 15 H 5.619043 2.098215 1.078261 2.434406 0.000000 16 H 5.568716 2.096883 1.073693 3.051232 1.827721 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.632348 1.037549 0.451719 2 6 0 -0.632371 1.037724 -0.450411 3 1 0 0.360739 1.367628 1.452358 4 1 0 1.296753 1.797860 0.037696 5 1 0 -1.297028 1.798050 -0.036663 6 1 0 -0.361183 1.369245 -1.451309 7 6 0 1.298924 -0.327161 0.513635 8 6 0 2.223922 -0.767325 -0.318919 9 1 0 1.015640 -0.909373 1.373443 10 1 0 2.723753 -1.710141 -0.164620 11 1 0 2.519907 -0.208798 -1.187006 12 6 0 -1.299752 -0.325676 -0.514559 13 6 0 -2.222802 -0.768147 0.318937 14 1 0 -1.019822 -0.903803 -1.378052 15 1 0 -2.724230 -1.709736 0.162013 16 1 0 -2.516139 -0.212712 1.189719 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9417995 2.2276445 1.9234289 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.2010010101 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.680503833 A.U. after 12 cycles Convg = 0.8882D-08 -V/T = 2.0020 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 0.004183350 0.000765835 0.011149929 2 6 0.004312332 0.002342533 -0.010778922 3 1 -0.004361376 -0.002399651 0.002451467 4 1 -0.008041910 0.003014276 -0.002664049 5 1 -0.003858080 -0.007587053 0.002586399 6 1 -0.005037243 -0.001065392 -0.002735326 7 6 0.002431000 0.015996572 0.000838663 8 6 -0.000768308 -0.001562046 -0.005375530 9 1 -0.002417461 -0.002613146 0.003467175 10 1 0.003160964 -0.003945401 -0.000589654 11 1 0.000923846 0.002972625 0.000532204 12 6 0.012607282 -0.010151616 -0.000888751 13 6 -0.001698474 0.000447915 0.005506952 14 1 -0.003765800 0.000152757 -0.003478436 15 1 -0.000399786 0.005075651 0.000594955 16 1 0.002729662 -0.001443859 -0.000617076 ------------------------------------------------------------------- Cartesian Forces: Max 0.015996572 RMS 0.005043871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.013121470 RMS 0.004068799 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 DE= -1.13D-03 DEPred=-2.90D-03 R= 3.91D-01 Trust test= 3.91D-01 RLast= 5.46D-01 DXMaxT set to 1.93D+00 ITU= 0 1 0 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00136 0.00237 0.00431 0.01467 0.02218 Eigenvalues --- 0.03069 0.03069 0.03077 0.03682 0.04111 Eigenvalues --- 0.04497 0.05517 0.06323 0.09137 0.11158 Eigenvalues --- 0.12770 0.14704 0.15634 0.15959 0.16000 Eigenvalues --- 0.16000 0.16022 0.17347 0.21937 0.22010 Eigenvalues --- 0.24875 0.25545 0.28520 0.29569 0.31344 Eigenvalues --- 0.31349 0.31354 0.32886 0.33875 0.33875 Eigenvalues --- 0.33875 0.33908 0.34244 0.39958 0.60481 Eigenvalues --- 0.64077 2.35684 RFO step: Lambda=-2.70376884D-03 EMin= 1.36003846D-03 Quartic linear search produced a step of -0.33739. Iteration 1 RMS(Cart)= 0.16243052 RMS(Int)= 0.00810594 Iteration 2 RMS(Cart)= 0.01203676 RMS(Int)= 0.00005945 Iteration 3 RMS(Cart)= 0.00005967 RMS(Int)= 0.00004631 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004631 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93568 0.01312 0.00959 -0.00749 0.00210 2.93779 R2 2.05624 -0.00390 0.00517 -0.00059 0.00458 2.06082 R3 2.06225 -0.00459 0.00340 0.00069 0.00409 2.06633 R4 2.87250 -0.00322 -0.01458 0.00325 -0.01133 2.86117 R5 2.06236 -0.00458 0.00265 0.00085 0.00351 2.06586 R6 2.05733 -0.00427 0.00372 -0.00030 0.00342 2.06075 R7 2.87112 -0.00275 -0.01371 0.00249 -0.01123 2.85990 R8 2.49452 -0.00646 0.00833 -0.00092 0.00741 2.50192 R9 2.03397 -0.00144 0.00405 0.00107 0.00512 2.03909 R10 2.03753 -0.00362 0.00109 0.00024 0.00133 2.03885 R11 2.02927 0.00086 0.00319 0.00173 0.00492 2.03419 R12 2.49452 -0.00648 0.00835 -0.00092 0.00742 2.50194 R13 2.03373 -0.00133 0.00422 0.00086 0.00508 2.03881 R14 2.03762 -0.00365 0.00104 0.00026 0.00130 2.03891 R15 2.02898 0.00097 0.00322 0.00168 0.00490 2.03389 A1 1.90792 -0.00358 -0.00469 0.00033 -0.00443 1.90349 A2 1.84965 0.00592 0.00839 -0.00127 0.00710 1.85676 A3 1.96141 0.00693 -0.01634 -0.01262 -0.02901 1.93241 A4 1.86451 0.00114 -0.00784 0.00473 -0.00314 1.86137 A5 1.92234 -0.00176 0.01459 0.00341 0.01799 1.94033 A6 1.95409 -0.00868 0.00578 0.00602 0.01172 1.96581 A7 1.85015 0.00589 0.00865 -0.00198 0.00664 1.85678 A8 1.90829 -0.00362 -0.00628 0.00113 -0.00520 1.90308 A9 1.96278 0.00679 -0.01775 -0.01288 -0.03067 1.93211 A10 1.86304 0.00118 -0.00450 0.00438 -0.00015 1.86289 A11 1.95376 -0.00861 0.00602 0.00582 0.01174 1.96550 A12 1.92182 -0.00168 0.01387 0.00413 0.01805 1.93987 A13 2.19071 -0.00401 0.00110 0.00163 0.00275 2.19346 A14 1.98533 0.00627 0.01101 -0.00511 0.00592 1.99125 A15 2.10352 -0.00204 -0.01155 0.00333 -0.00819 2.09534 A16 2.12487 -0.00014 -0.00631 0.00010 -0.00621 2.11867 A17 2.12889 -0.00007 -0.00034 0.00016 -0.00017 2.12872 A18 2.02942 0.00021 0.00663 -0.00026 0.00637 2.03580 A19 2.19111 -0.00407 0.00173 0.00145 0.00320 2.19431 A20 1.98415 0.00649 0.01096 -0.00532 0.00566 1.98981 A21 2.10416 -0.00220 -0.01217 0.00375 -0.00839 2.09577 A22 2.12468 -0.00011 -0.00643 0.00016 -0.00626 2.11842 A23 2.12908 -0.00010 -0.00014 0.00006 -0.00008 2.12900 A24 2.02943 0.00021 0.00655 -0.00022 0.00634 2.03577 D1 0.48337 0.00091 -0.01642 0.21924 0.20286 0.68624 D2 2.48574 0.00361 -0.02028 0.22385 0.20362 2.68936 D3 -1.65694 0.00350 -0.01870 0.22116 0.20241 -1.45452 D4 -1.52028 -0.00177 -0.00933 0.21425 0.20497 -1.31531 D5 0.48209 0.00093 -0.01319 0.21885 0.20572 0.68781 D6 2.62260 0.00082 -0.01161 0.21616 0.20452 2.82711 D7 2.62335 0.00082 -0.01201 0.21526 0.20323 2.82658 D8 -1.65747 0.00352 -0.01587 0.21986 0.20399 -1.45348 D9 0.48304 0.00341 -0.01429 0.21717 0.20278 0.68582 D10 1.54828 0.00222 0.04630 -0.00567 0.04063 1.58891 D11 -1.68486 0.00499 0.05413 -0.00743 0.04660 -1.63826 D12 -2.60309 0.00115 0.03903 -0.01153 0.02757 -2.57551 D13 0.44697 0.00393 0.04686 -0.01329 0.03354 0.48051 D14 -0.53119 -0.00413 0.04300 0.00050 0.04357 -0.48761 D15 2.51887 -0.00136 0.05083 -0.00126 0.04954 2.56841 D16 1.54486 0.00220 0.05067 -0.00047 0.05019 1.59505 D17 -1.69002 0.00501 0.05760 -0.00170 0.05579 -1.63423 D18 -0.53595 -0.00405 0.04786 0.00693 0.05485 -0.48110 D19 2.51235 -0.00124 0.05479 0.00570 0.06046 2.57281 D20 -2.60545 0.00105 0.03993 -0.00498 0.03505 -2.57041 D21 0.44285 0.00386 0.04686 -0.00620 0.04065 0.48350 D22 3.03870 0.00477 0.01554 0.00254 0.01815 3.05685 D23 -0.10426 0.00428 0.01211 0.00448 0.01666 -0.08760 D24 -0.00562 0.00143 0.00639 0.00482 0.01114 0.00552 D25 3.13462 0.00094 0.00296 0.00676 0.00964 -3.13893 D26 3.03738 0.00481 0.01505 0.00207 0.01718 3.05456 D27 -0.10462 0.00427 0.01193 0.00424 0.01624 -0.08839 D28 -0.00498 0.00141 0.00677 0.00382 0.01052 0.00555 D29 3.13620 0.00087 0.00365 0.00600 0.00958 -3.13740 Item Value Threshold Converged? Maximum Force 0.013121 0.000450 NO RMS Force 0.004069 0.000300 NO Maximum Displacement 0.494974 0.001800 NO RMS Displacement 0.164923 0.001200 NO Predicted change in Energy=-2.300708D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.171692 1.692090 -0.037916 2 6 0 0.742505 0.248200 0.040626 3 1 0 0.275800 2.061190 -1.058799 4 1 0 0.818244 2.313803 0.587456 5 1 0 1.639939 0.236982 -0.583546 6 1 0 1.068052 0.049463 1.062251 7 6 0 -1.274502 1.721417 0.409366 8 6 0 -1.696064 1.935756 1.645981 9 1 0 -1.986608 1.630714 -0.396241 10 1 0 -2.747139 2.018545 1.874991 11 1 0 -1.012880 2.033562 2.472074 12 6 0 -0.291684 -0.761108 -0.408931 13 6 0 -0.447373 -1.210353 -1.644585 14 1 0 -0.876514 -1.178523 0.395897 15 1 0 -1.156827 -1.990343 -1.873531 16 1 0 0.122351 -0.818839 -2.469524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554611 0.000000 3 H 1.090539 2.171055 0.000000 4 H 1.093456 2.138100 1.751632 0.000000 5 H 2.137944 1.093208 2.326902 2.521827 0.000000 6 H 2.170726 1.090502 3.028789 2.327030 1.752389 7 C 1.514066 2.524808 2.162033 2.182252 3.418097 8 C 2.526537 3.372184 3.349599 2.754113 4.357240 9 H 2.188703 3.090349 2.396410 3.049830 3.889656 10 H 3.505047 4.321647 4.212731 3.802220 5.335244 11 H 2.796402 3.490105 3.758793 2.642600 4.427411 12 C 2.523995 1.513391 2.951225 3.417573 2.181248 13 C 3.374730 2.526485 3.401340 4.359297 2.752718 14 H 3.086640 2.187003 3.733592 3.886546 3.048853 15 H 4.323743 3.504645 4.373914 5.336950 3.800913 16 H 3.495700 2.797144 3.210647 4.432024 2.640974 6 7 8 9 10 6 H 0.000000 7 C 2.951144 0.000000 8 C 3.396936 1.323961 0.000000 9 H 3.736108 1.079038 2.085218 0.000000 10 H 4.369612 2.098810 1.078915 2.426378 0.000000 11 H 3.202270 2.102533 1.076445 3.055759 1.834226 12 C 2.161084 2.792574 3.669880 2.931509 4.355689 13 C 3.348225 3.673981 4.720705 3.463997 5.301144 14 H 2.394435 2.927153 3.454432 3.122756 3.988508 15 H 4.210666 4.359200 5.300188 3.997872 5.714165 16 H 3.757889 4.085597 5.275586 3.840120 5.929547 11 12 13 14 15 11 H 0.000000 12 C 4.078050 0.000000 13 C 5.271591 1.323972 0.000000 14 H 3.827087 1.078893 2.085364 0.000000 15 H 5.924256 2.098700 1.078947 2.426506 0.000000 16 H 5.817588 2.102570 1.076286 3.055772 1.834101 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.594354 0.975111 0.500411 2 6 0 -0.593800 0.973097 -0.502135 3 1 0 0.218796 1.208362 1.497319 4 1 0 1.243286 1.805174 0.207958 5 1 0 -1.243275 1.803332 -0.212311 6 1 0 -0.217794 1.202043 -1.499831 7 6 0 1.311111 -0.358454 0.484242 8 6 0 2.342065 -0.671659 -0.285114 9 1 0 0.965152 -1.053534 1.233575 10 1 0 2.850312 -1.618170 -0.185817 11 1 0 2.714168 -0.000849 -1.040289 12 6 0 -1.309330 -0.360292 -0.481036 13 6 0 -2.344156 -0.670281 0.284433 14 1 0 -0.959304 -1.058119 -1.225703 15 1 0 -2.851719 -1.617325 0.186383 16 1 0 -2.721088 0.003958 1.033910 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5546889 2.0948207 1.8613161 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.7646998235 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.683504106 A.U. after 12 cycles Convg = 0.6030D-08 -V/T = 2.0022 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 0.009775809 -0.000405754 0.009769482 2 6 0.006723396 0.007279720 -0.009801513 3 1 -0.005456705 -0.003130578 0.004048897 4 1 -0.009116037 0.001213464 -0.001782222 5 1 -0.005622163 -0.007084414 0.001811505 6 1 -0.005962189 -0.001461965 -0.004096075 7 6 -0.003868954 0.019142070 0.002338219 8 6 0.001407806 -0.003441443 -0.008413589 9 1 -0.000100477 -0.002354136 0.004686202 10 1 0.004097520 -0.003282456 0.000108359 11 1 -0.000757968 0.002521117 -0.001276659 12 6 0.010207866 -0.016927964 -0.002268000 13 6 -0.001396519 0.003392275 0.008526076 14 1 -0.001849534 0.001551874 -0.004724137 15 1 0.000713859 0.005256592 -0.000143995 16 1 0.001204289 -0.002268403 0.001217452 ------------------------------------------------------------------- Cartesian Forces: Max 0.019142070 RMS 0.006038524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.011298153 RMS 0.004608312 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 -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -3.00D-03 DEPred=-2.30D-03 R= 1.30D+00 SS= 1.41D+00 RLast= 6.36D-01 DXNew= 3.2455D+00 1.9077D+00 Trust test= 1.30D+00 RLast= 6.36D-01 DXMaxT set to 1.93D+00 ITU= 1 0 1 0 1 1 1 0 0 Use linear search instead of GDIIS. DSYEVD returned Info= 85 IAlg= 4 N= 42 NDim= 42 NE2= 761825 trying DSYEV. Eigenvalues --- 0.00115 0.00237 0.00497 0.01455 0.02212 Eigenvalues --- 0.03069 0.03069 0.03080 0.03299 0.04279 Eigenvalues --- 0.04339 0.05553 0.06299 0.08853 0.10537 Eigenvalues --- 0.11873 0.12584 0.14715 0.15965 0.15967 Eigenvalues --- 0.16000 0.16000 0.16082 0.21895 0.22008 Eigenvalues --- 0.24553 0.26080 0.28520 0.30221 0.31341 Eigenvalues --- 0.31349 0.31349 0.32450 0.33719 0.33875 Eigenvalues --- 0.33875 0.33875 0.34055 0.39462 0.60481 Eigenvalues --- 0.64111 2.09271 RFO step: Lambda=-2.20254117D-03 EMin= 1.15429421D-03 Quartic linear search produced a step of 1.04540. Iteration 1 RMS(Cart)= 0.14512068 RMS(Int)= 0.02429206 Iteration 2 RMS(Cart)= 0.05096949 RMS(Int)= 0.00058020 Iteration 3 RMS(Cart)= 0.00089393 RMS(Int)= 0.00021852 Iteration 4 RMS(Cart)= 0.00000040 RMS(Int)= 0.00021852 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93779 0.01053 0.00220 -0.00799 -0.00579 2.93200 R2 2.06082 -0.00537 0.00478 -0.00485 -0.00006 2.06076 R3 2.06633 -0.00572 0.00427 -0.00486 -0.00059 2.06574 R4 2.86117 -0.00125 -0.01185 -0.00710 -0.01894 2.84223 R5 2.06586 -0.00558 0.00366 -0.00490 -0.00124 2.06463 R6 2.06075 -0.00535 0.00358 -0.00567 -0.00209 2.05866 R7 2.85990 -0.00084 -0.01174 -0.00624 -0.01797 2.84192 R8 2.50192 -0.01114 0.00774 -0.00316 0.00458 2.50651 R9 2.03909 -0.00323 0.00535 0.00037 0.00572 2.04480 R10 2.03885 -0.00422 0.00139 -0.00490 -0.00351 2.03534 R11 2.03419 -0.00123 0.00514 -0.00088 0.00426 2.03845 R12 2.50194 -0.01119 0.00776 -0.00317 0.00459 2.50654 R13 2.03881 -0.00312 0.00531 0.00065 0.00597 2.04478 R14 2.03891 -0.00424 0.00135 -0.00497 -0.00361 2.03530 R15 2.03389 -0.00112 0.00512 -0.00076 0.00436 2.03825 A1 1.90349 -0.00442 -0.00463 -0.01607 -0.02051 1.88298 A2 1.85676 0.00377 0.00743 0.02081 0.02844 1.88520 A3 1.93241 0.01128 -0.03032 0.00993 -0.02038 1.91203 A4 1.86137 0.00258 -0.00328 0.00074 -0.00255 1.85882 A5 1.94033 -0.00377 0.01880 -0.00026 0.01804 1.95836 A6 1.96581 -0.00947 0.01225 -0.01503 -0.00273 1.96308 A7 1.85678 0.00373 0.00694 0.02044 0.02759 1.88438 A8 1.90308 -0.00438 -0.00544 -0.01686 -0.02214 1.88095 A9 1.93211 0.01130 -0.03207 0.00907 -0.02302 1.90909 A10 1.86289 0.00250 -0.00016 0.00271 0.00252 1.86541 A11 1.96550 -0.00940 0.01228 -0.01460 -0.00228 1.96321 A12 1.93987 -0.00376 0.01887 -0.00059 0.01763 1.95750 A13 2.19346 -0.00447 0.00287 -0.00444 -0.00175 2.19171 A14 1.99125 0.00549 0.00619 0.02010 0.02611 2.01737 A15 2.09534 -0.00082 -0.00856 -0.01353 -0.02229 2.07305 A16 2.11867 0.00065 -0.00649 0.00030 -0.00620 2.11247 A17 2.12872 -0.00019 -0.00018 0.00018 -0.00001 2.12871 A18 2.03580 -0.00046 0.00666 -0.00050 0.00615 2.04195 A19 2.19431 -0.00458 0.00335 -0.00421 -0.00105 2.19326 A20 1.98981 0.00572 0.00592 0.02051 0.02625 2.01606 A21 2.09577 -0.00092 -0.00877 -0.01410 -0.02308 2.07270 A22 2.11842 0.00069 -0.00654 0.00040 -0.00616 2.11226 A23 2.12900 -0.00024 -0.00008 0.00009 0.00000 2.12899 A24 2.03577 -0.00045 0.00662 -0.00049 0.00612 2.04189 D1 0.68624 0.00087 0.21207 0.04979 0.26166 0.94790 D2 2.68936 0.00358 0.21286 0.05535 0.26772 2.95708 D3 -1.45452 0.00330 0.21160 0.04924 0.26087 -1.19366 D4 -1.31531 -0.00195 0.21427 0.04596 0.26027 -1.05504 D5 0.68781 0.00076 0.21506 0.05152 0.26633 0.95414 D6 2.82711 0.00048 0.21380 0.04541 0.25947 3.08659 D7 2.82658 0.00054 0.21246 0.04517 0.25785 3.08443 D8 -1.45348 0.00325 0.21325 0.05073 0.26391 -1.18957 D9 0.68582 0.00297 0.21199 0.04462 0.25706 0.94288 D10 1.58891 0.00170 0.04248 -0.07921 -0.03678 1.55212 D11 -1.63826 0.00458 0.04871 -0.05069 -0.00163 -1.63989 D12 -2.57551 0.00125 0.02883 -0.09300 -0.06461 -2.64012 D13 0.48051 0.00413 0.03506 -0.06448 -0.02946 0.45105 D14 -0.48761 -0.00455 0.04555 -0.10250 -0.05705 -0.54466 D15 2.56841 -0.00166 0.05179 -0.07398 -0.02190 2.54651 D16 1.59505 0.00165 0.05246 -0.08236 -0.02993 1.56512 D17 -1.63423 0.00459 0.05832 -0.05386 0.00483 -1.62940 D18 -0.48110 -0.00459 0.05734 -0.10487 -0.04762 -0.52871 D19 2.57281 -0.00166 0.06320 -0.07637 -0.01286 2.55995 D20 -2.57041 0.00126 0.03664 -0.09795 -0.06179 -2.63220 D21 0.48350 0.00420 0.04250 -0.06945 -0.02703 0.45647 D22 3.05685 0.00433 0.01898 0.03943 0.05812 3.11497 D23 -0.08760 0.00394 0.01741 0.03238 0.04951 -0.03809 D24 0.00552 0.00102 0.01164 0.00782 0.01974 0.02527 D25 -3.13893 0.00064 0.01008 0.00077 0.01113 -3.12780 D26 3.05456 0.00443 0.01796 0.04024 0.05791 3.11248 D27 -0.08839 0.00394 0.01697 0.03266 0.04935 -0.03904 D28 0.00555 0.00104 0.01100 0.00853 0.01982 0.02537 D29 -3.13740 0.00056 0.01002 0.00096 0.01126 -3.12614 Item Value Threshold Converged? Maximum Force 0.011298 0.000450 NO RMS Force 0.004608 0.000300 NO Maximum Displacement 0.504092 0.001800 NO RMS Displacement 0.190093 0.001200 NO Predicted change in Energy=-3.131234D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.088337 1.652372 -0.092664 2 6 0 0.655199 0.220367 0.095306 3 1 0 0.103583 1.881364 -1.158746 4 1 0 0.776867 2.353968 0.385514 5 1 0 1.636451 0.180799 -0.383495 6 1 0 0.816811 0.064015 1.161243 7 6 0 -1.298719 1.724391 0.484423 8 6 0 -1.597161 2.030296 1.740072 9 1 0 -2.105618 1.551344 -0.215455 10 1 0 -2.620966 2.084248 2.070174 11 1 0 -0.834115 2.225317 2.477178 12 6 0 -0.308420 -0.777984 -0.484687 13 6 0 -0.309196 -1.214523 -1.737195 14 1 0 -1.022954 -1.195358 0.212501 15 1 0 -1.020213 -1.953158 -2.067158 16 1 0 0.389105 -0.844901 -2.471443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551549 0.000000 3 H 1.090505 2.153100 0.000000 4 H 1.093145 2.156682 1.749688 0.000000 5 H 2.155636 1.092553 2.417152 2.460269 0.000000 6 H 2.150776 1.089397 3.032129 2.418106 1.752617 7 C 1.504042 2.496257 2.165894 2.171223 3.428000 8 C 2.518463 3.324790 3.364203 2.752381 4.287940 9 H 2.199710 3.080614 2.424723 3.051899 3.988698 10 H 3.493523 4.255280 4.229687 3.802117 5.269650 11 H 2.789851 3.451259 3.770613 2.643268 4.297348 12 C 2.493537 1.503881 2.774209 3.426984 2.170721 13 C 3.328904 2.519331 3.176398 4.291801 2.750449 14 H 3.072077 2.198684 3.551848 3.983341 3.053106 15 H 4.257624 3.493919 4.097767 5.272233 3.800837 16 H 3.461997 2.791738 3.039279 4.306429 2.639595 6 7 8 9 10 6 H 0.000000 7 C 2.773157 0.000000 8 C 3.166791 1.326386 0.000000 9 H 3.556407 1.082063 2.076538 0.000000 10 H 4.089719 2.095814 1.077058 2.402845 0.000000 11 H 3.021335 2.106622 1.078702 3.053069 1.838040 12 C 2.164299 2.860375 3.807472 2.954348 4.479682 13 C 3.362067 3.814703 4.927382 3.632196 5.542763 14 H 2.422987 2.945322 3.614974 2.983233 4.093947 15 H 4.226845 4.484696 5.540378 4.109555 5.998380 16 H 3.769014 4.264640 5.472556 4.129784 6.186010 11 12 13 14 15 11 H 0.000000 12 C 4.250742 0.000000 13 C 5.465252 1.326403 0.000000 14 H 4.106755 1.082049 2.076327 0.000000 15 H 6.176186 2.095686 1.077035 2.402314 0.000000 16 H 5.950744 2.106708 1.078593 3.052914 1.837895 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.542590 0.880518 0.553484 2 6 0 -0.542046 0.878285 -0.555958 3 1 0 0.037944 0.980134 1.515051 4 1 0 1.152391 1.779088 0.428273 5 1 0 -1.152448 1.775946 -0.432325 6 1 0 -0.035684 0.969849 -1.516167 7 6 0 1.354762 -0.382355 0.465904 8 6 0 2.447505 -0.547756 -0.267483 9 1 0 1.023934 -1.195541 1.098471 10 1 0 2.987638 -1.479527 -0.256847 11 1 0 2.830168 0.232763 -0.906198 12 6 0 -1.351635 -0.385441 -0.459920 13 6 0 -2.451084 -0.546352 0.264416 14 1 0 -1.013015 -1.204177 -1.081080 15 1 0 -2.988639 -1.479622 0.257635 16 1 0 -2.842844 0.239693 0.890531 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3973230 1.9637619 1.8113471 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.6169224151 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.686488610 A.U. after 12 cycles Convg = 0.6562D-08 -V/T = 2.0022 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 0.013815700 0.001238659 0.002255400 2 6 0.009419970 0.009176181 -0.003254654 3 1 -0.005770148 -0.000880367 0.004909579 4 1 -0.007489407 -0.001412620 0.000719050 5 1 -0.005991990 -0.004238118 -0.000376555 6 1 -0.004106904 -0.003583940 -0.004385043 7 6 -0.012879571 0.017362903 0.005037293 8 6 0.004099310 -0.004773316 -0.010249544 9 1 0.003688541 -0.001972352 0.003864977 10 1 0.003314986 -0.001125855 0.000614865 11 1 -0.002394393 0.001187271 -0.002011060 12 6 0.002558545 -0.022023894 -0.004842749 13 6 -0.000242521 0.006366039 0.010297620 14 1 0.001310116 0.003967105 -0.003902282 15 1 0.001598511 0.003128945 -0.000654952 16 1 -0.000930743 -0.002416642 0.001978055 ------------------------------------------------------------------- Cartesian Forces: Max 0.022023894 RMS 0.006474514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.013303167 RMS 0.004481093 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 -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -2.98D-03 DEPred=-3.13D-03 R= 9.53D-01 SS= 1.41D+00 RLast= 8.09D-01 DXNew= 3.2455D+00 2.4273D+00 Trust test= 9.53D-01 RLast= 8.09D-01 DXMaxT set to 2.43D+00 ITU= 1 1 0 1 0 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00197 0.00237 0.00493 0.01413 0.02182 Eigenvalues --- 0.03069 0.03069 0.03085 0.03199 0.04350 Eigenvalues --- 0.04415 0.05586 0.06317 0.08654 0.09895 Eigenvalues --- 0.11272 0.12448 0.14717 0.15942 0.15988 Eigenvalues --- 0.16000 0.16000 0.16058 0.21869 0.22002 Eigenvalues --- 0.24202 0.26426 0.28519 0.30298 0.31337 Eigenvalues --- 0.31349 0.31357 0.32256 0.33706 0.33875 Eigenvalues --- 0.33875 0.33875 0.34044 0.39208 0.60481 Eigenvalues --- 0.64179 1.69332 RFO step: Lambda=-1.12091304D-03 EMin= 1.97335989D-03 Quartic linear search produced a step of 0.23067. Iteration 1 RMS(Cart)= 0.06032497 RMS(Int)= 0.00086233 Iteration 2 RMS(Cart)= 0.00142597 RMS(Int)= 0.00005230 Iteration 3 RMS(Cart)= 0.00000092 RMS(Int)= 0.00005230 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93200 0.00958 -0.00133 -0.00611 -0.00744 2.92456 R2 2.06076 -0.00507 -0.00001 -0.00265 -0.00266 2.05809 R3 2.06574 -0.00531 -0.00014 -0.00311 -0.00325 2.06250 R4 2.84223 0.00331 -0.00437 0.00961 0.00524 2.84746 R5 2.06463 -0.00506 -0.00029 -0.00274 -0.00303 2.06160 R6 2.05866 -0.00439 -0.00048 -0.00169 -0.00217 2.05649 R7 2.84192 0.00343 -0.00415 0.00938 0.00523 2.84716 R8 2.50651 -0.01324 0.00106 -0.00472 -0.00366 2.50285 R9 2.04480 -0.00494 0.00132 -0.00258 -0.00126 2.04354 R10 2.03534 -0.00302 -0.00081 -0.00056 -0.00137 2.03397 R11 2.03845 -0.00285 0.00098 -0.00118 -0.00020 2.03825 R12 2.50654 -0.01330 0.00106 -0.00471 -0.00365 2.50289 R13 2.04478 -0.00491 0.00138 -0.00264 -0.00127 2.04351 R14 2.03530 -0.00300 -0.00083 -0.00054 -0.00137 2.03393 R15 2.03825 -0.00278 0.00101 -0.00116 -0.00015 2.03809 A1 1.88298 -0.00229 -0.00473 0.01130 0.00657 1.88955 A2 1.88520 0.00008 0.00656 0.00624 0.01282 1.89801 A3 1.91203 0.01219 -0.00470 0.00668 0.00199 1.91401 A4 1.85882 0.00328 -0.00059 0.00124 0.00053 1.85935 A5 1.95836 -0.00580 0.00416 -0.01636 -0.01230 1.94607 A6 1.96308 -0.00745 -0.00063 -0.00775 -0.00840 1.95468 A7 1.88438 0.00007 0.00636 0.00640 0.01278 1.89716 A8 1.88095 -0.00216 -0.00511 0.01202 0.00692 1.88787 A9 1.90909 0.01249 -0.00531 0.00787 0.00257 1.91166 A10 1.86541 0.00298 0.00058 -0.00071 -0.00025 1.86516 A11 1.96321 -0.00748 -0.00053 -0.00803 -0.00858 1.95463 A12 1.95750 -0.00583 0.00407 -0.01613 -0.01219 1.94531 A13 2.19171 -0.00453 -0.00040 -0.00549 -0.00596 2.18574 A14 2.01737 0.00245 0.00602 -0.00062 0.00534 2.02270 A15 2.07305 0.00217 -0.00514 0.00634 0.00113 2.07418 A16 2.11247 0.00146 -0.00143 0.00510 0.00366 2.11613 A17 2.12871 -0.00022 0.00000 0.00072 0.00071 2.12942 A18 2.04195 -0.00123 0.00142 -0.00574 -0.00433 2.03762 A19 2.19326 -0.00474 -0.00024 -0.00580 -0.00612 2.18714 A20 2.01606 0.00259 0.00606 -0.00062 0.00537 2.02143 A21 2.07270 0.00224 -0.00532 0.00669 0.00129 2.07399 A22 2.11226 0.00148 -0.00142 0.00516 0.00373 2.11599 A23 2.12899 -0.00026 0.00000 0.00061 0.00060 2.12959 A24 2.04189 -0.00122 0.00141 -0.00571 -0.00430 2.03759 D1 0.94790 0.00064 0.06036 0.02452 0.08486 1.03276 D2 2.95708 0.00305 0.06176 0.03304 0.09477 3.05185 D3 -1.19366 0.00212 0.06017 0.02553 0.08573 -1.10793 D4 -1.05504 -0.00206 0.06004 0.01420 0.07421 -0.98084 D5 0.95414 0.00035 0.06144 0.02272 0.08412 1.03826 D6 3.08659 -0.00059 0.05985 0.01520 0.07508 -3.12152 D7 3.08443 -0.00047 0.05948 0.01564 0.07513 -3.12362 D8 -1.18957 0.00194 0.06088 0.02416 0.08504 -1.10453 D9 0.94288 0.00100 0.05930 0.01665 0.07600 1.01888 D10 1.55212 0.00036 -0.00849 -0.01540 -0.02392 1.52820 D11 -1.63989 0.00251 -0.00038 -0.00969 -0.01000 -1.64989 D12 -2.64012 0.00196 -0.01490 -0.00722 -0.02224 -2.66236 D13 0.45105 0.00411 -0.00680 -0.00151 -0.00832 0.44273 D14 -0.54466 -0.00323 -0.01316 -0.02281 -0.03598 -0.58064 D15 2.54651 -0.00108 -0.00505 -0.01710 -0.02206 2.52445 D16 1.56512 0.00026 -0.00690 -0.01095 -0.01788 1.54724 D17 -1.62940 0.00250 0.00111 -0.00477 -0.00358 -1.63299 D18 -0.52871 -0.00350 -0.01098 -0.01918 -0.03017 -0.55888 D19 2.55995 -0.00126 -0.00297 -0.01301 -0.01587 2.54408 D20 -2.63220 0.00219 -0.01425 -0.00089 -0.01526 -2.64745 D21 0.45647 0.00443 -0.00624 0.00529 -0.00096 0.45551 D22 3.11497 0.00226 0.01341 -0.00041 0.01293 3.12790 D23 -0.03809 0.00256 0.01142 0.00702 0.01837 -0.01972 D24 0.02527 0.00005 0.00455 -0.00609 -0.00147 0.02380 D25 -3.12780 0.00035 0.00257 0.00133 0.00397 -3.12383 D26 3.11248 0.00239 0.01336 -0.00012 0.01317 3.12565 D27 -0.03904 0.00257 0.01138 0.00718 0.01850 -0.02054 D28 0.02537 0.00008 0.00457 -0.00626 -0.00162 0.02375 D29 -3.12614 0.00027 0.00260 0.00104 0.00370 -3.12244 Item Value Threshold Converged? Maximum Force 0.013303 0.000450 NO RMS Force 0.004481 0.000300 NO Maximum Displacement 0.155504 0.001800 NO RMS Displacement 0.060263 0.001200 NO Predicted change in Energy=-7.310732D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.059666 1.638071 -0.107541 2 6 0 0.623109 0.213030 0.108999 3 1 0 0.033799 1.835815 -1.178221 4 1 0 0.755022 2.359679 0.324861 5 1 0 1.622970 0.162651 -0.324490 6 1 0 0.734522 0.051244 1.179372 7 6 0 -1.312803 1.739343 0.506101 8 6 0 -1.564754 2.063214 1.765384 9 1 0 -2.143499 1.560457 -0.162746 10 1 0 -2.573941 2.128692 2.133817 11 1 0 -0.775851 2.268289 2.471743 12 6 0 -0.310363 -0.796620 -0.506817 13 6 0 -0.261185 -1.219646 -1.760953 14 1 0 -1.050130 -1.221003 0.158032 15 1 0 -0.954252 -1.956215 -2.129145 16 1 0 0.466679 -0.844446 -2.462828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547611 0.000000 3 H 1.089095 2.153521 0.000000 4 H 1.091426 2.161504 1.747528 0.000000 5 H 2.160521 1.090950 2.460447 2.449882 0.000000 6 H 2.151649 1.088249 3.038742 2.461601 1.750243 7 C 1.506812 2.497014 2.158607 2.166464 3.434327 8 C 2.515419 3.309613 3.357364 2.746700 4.259260 9 H 2.205223 3.089260 2.418189 3.045972 4.020735 10 H 3.492890 4.241554 4.225599 3.795744 5.246203 11 H 2.783517 3.429830 3.763616 2.638376 4.243462 12 C 2.494807 1.506650 2.738420 3.433505 2.165922 13 C 3.317117 2.516199 3.124489 4.265544 2.743029 14 H 3.078390 2.204221 3.507793 4.013439 3.048408 15 H 4.246623 3.493277 4.032368 5.250781 3.793210 16 H 3.446147 2.785143 3.003564 4.256850 2.631301 6 7 8 9 10 6 H 0.000000 7 C 2.737610 0.000000 8 C 3.110965 1.324449 0.000000 9 H 3.515964 1.081394 2.074945 0.000000 10 H 4.021527 2.095596 1.076331 2.404657 0.000000 11 H 2.977706 2.105196 1.078595 3.051560 1.834887 12 C 2.157288 2.908951 3.862000 3.005758 4.544688 13 C 3.354416 3.873119 4.991144 3.718379 5.632890 14 H 2.418002 2.992290 3.692492 3.005806 4.176863 15 H 4.222337 4.553046 5.629909 4.200953 6.122312 16 H 3.760269 4.319382 5.518966 4.229298 6.262114 11 12 13 14 15 11 H 0.000000 12 C 4.299089 0.000000 13 C 5.508746 1.324472 0.000000 14 H 4.195670 1.081380 2.074835 0.000000 15 H 6.248714 2.095519 1.076309 2.404351 0.000000 16 H 5.965148 2.105246 1.078513 3.051461 1.834781 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.529548 0.849389 0.562924 2 6 0 -0.528107 0.844021 -0.566871 3 1 0 0.008572 0.901381 1.517916 4 1 0 1.123505 1.761557 0.483084 5 1 0 -1.123594 1.755112 -0.492840 6 1 0 -0.005858 0.884809 -1.520746 7 6 0 1.381874 -0.389374 0.465500 8 6 0 2.478553 -0.506566 -0.267798 9 1 0 1.071386 -1.225503 1.076972 10 1 0 3.046844 -1.420558 -0.280191 11 1 0 2.843530 0.300357 -0.883456 12 6 0 -1.377263 -0.395588 -0.455982 13 6 0 -2.484271 -0.503490 0.263125 14 1 0 -1.055058 -1.241651 -1.047375 15 1 0 -3.049442 -1.419241 0.283715 16 1 0 -2.861888 0.313383 0.857528 --------------------------------------------------------------------- Rotational constants (GHZ): 7.6955112 1.9167675 1.7898900 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3766872252 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.687577687 A.U. after 10 cycles Convg = 0.9537D-08 -V/T = 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009594882 0.003111738 0.001406332 2 6 0.007954209 0.004787859 -0.002337045 3 1 -0.003849468 -0.001085437 0.004012102 4 1 -0.005825790 -0.001701641 0.001722525 5 1 -0.005062139 -0.002875459 -0.001377045 6 1 -0.002972807 -0.002077757 -0.003583904 7 6 -0.010610160 0.014332541 0.004151163 8 6 0.003183625 -0.003543227 -0.008030305 9 1 0.003589412 -0.001913202 0.003180160 10 1 0.002615096 -0.000884758 0.000280634 11 1 -0.002132527 0.000667641 -0.001890741 12 6 0.002132230 -0.018151670 -0.003939646 13 6 -0.000069078 0.004875101 0.008073551 14 1 0.001311095 0.003850224 -0.003216729 15 1 0.001257330 0.002470390 -0.000319847 16 1 -0.001115911 -0.001862344 0.001868795 ------------------------------------------------------------------- Cartesian Forces: Max 0.018151670 RMS 0.005155458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.010919328 RMS 0.003739166 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 -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -1.09D-03 DEPred=-7.31D-04 R= 1.49D+00 SS= 1.41D+00 RLast= 2.60D-01 DXNew= 4.0822D+00 7.7914D-01 Trust test= 1.49D+00 RLast= 2.60D-01 DXMaxT set to 2.43D+00 ITU= 1 1 1 0 1 0 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00300 0.00541 0.01409 0.02126 Eigenvalues --- 0.02908 0.03069 0.03069 0.03086 0.04223 Eigenvalues --- 0.04388 0.05574 0.06598 0.07654 0.08708 Eigenvalues --- 0.11011 0.12473 0.14663 0.15821 0.15994 Eigenvalues --- 0.16000 0.16000 0.16032 0.21874 0.22000 Eigenvalues --- 0.22711 0.25479 0.28520 0.30243 0.31317 Eigenvalues --- 0.31349 0.31350 0.32048 0.33719 0.33875 Eigenvalues --- 0.33875 0.33875 0.34006 0.37119 0.60481 Eigenvalues --- 0.64341 0.78273 RFO step: Lambda=-1.47820182D-03 EMin= 2.36246870D-03 Quartic linear search produced a step of 1.45189. Iteration 1 RMS(Cart)= 0.04532012 RMS(Int)= 0.00082333 Iteration 2 RMS(Cart)= 0.00107045 RMS(Int)= 0.00030219 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00030219 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92456 0.00885 -0.01080 0.00236 -0.00844 2.91612 R2 2.05809 -0.00405 -0.00387 -0.00482 -0.00868 2.04941 R3 2.06250 -0.00415 -0.00472 -0.00608 -0.01080 2.05170 R4 2.84746 0.00270 0.00760 0.00262 0.01022 2.85768 R5 2.06160 -0.00396 -0.00440 -0.00591 -0.01031 2.05129 R6 2.05649 -0.00352 -0.00315 -0.00492 -0.00807 2.04842 R7 2.84716 0.00272 0.00760 0.00239 0.00998 2.85714 R8 2.50285 -0.01078 -0.00532 -0.00411 -0.00942 2.49342 R9 2.04354 -0.00441 -0.00183 -0.00394 -0.00577 2.03777 R10 2.03397 -0.00241 -0.00199 -0.00358 -0.00558 2.02840 R11 2.03825 -0.00267 -0.00029 -0.00175 -0.00205 2.03620 R12 2.50289 -0.01086 -0.00530 -0.00416 -0.00946 2.49343 R13 2.04351 -0.00439 -0.00184 -0.00387 -0.00570 2.03781 R14 2.03393 -0.00239 -0.00199 -0.00359 -0.00558 2.02835 R15 2.03809 -0.00262 -0.00022 -0.00170 -0.00192 2.03617 A1 1.88955 -0.00263 0.00954 -0.00794 0.00169 1.89125 A2 1.89801 -0.00056 0.01861 0.01598 0.03468 1.93270 A3 1.91401 0.01075 0.00289 0.01461 0.01759 1.93161 A4 1.85935 0.00305 0.00077 0.00315 0.00298 1.86233 A5 1.94607 -0.00456 -0.01785 -0.00852 -0.02659 1.91948 A6 1.95468 -0.00622 -0.01219 -0.01693 -0.02973 1.92495 A7 1.89716 -0.00052 0.01856 0.01611 0.03477 1.93193 A8 1.88787 -0.00249 0.01004 -0.00774 0.00241 1.89028 A9 1.91166 0.01092 0.00373 0.01415 0.01798 1.92964 A10 1.86516 0.00277 -0.00037 0.00331 0.00197 1.86712 A11 1.95463 -0.00622 -0.01246 -0.01683 -0.02993 1.92471 A12 1.94531 -0.00458 -0.01769 -0.00856 -0.02648 1.91883 A13 2.18574 -0.00348 -0.00866 -0.00819 -0.01728 2.16846 A14 2.02270 0.00156 0.00775 0.01165 0.01897 2.04167 A15 2.07418 0.00197 0.00164 -0.00246 -0.00125 2.07293 A16 2.11613 0.00112 0.00531 0.00319 0.00850 2.12463 A17 2.12942 -0.00034 0.00103 -0.00127 -0.00025 2.12917 A18 2.03762 -0.00079 -0.00629 -0.00196 -0.00825 2.02937 A19 2.18714 -0.00366 -0.00888 -0.00833 -0.01768 2.16946 A20 2.02143 0.00167 0.00780 0.01169 0.01902 2.04046 A21 2.07399 0.00205 0.00187 -0.00225 -0.00084 2.07315 A22 2.11599 0.00113 0.00542 0.00324 0.00866 2.12465 A23 2.12959 -0.00036 0.00087 -0.00136 -0.00050 2.12909 A24 2.03759 -0.00077 -0.00625 -0.00191 -0.00817 2.02942 D1 1.03276 0.00020 0.12321 -0.08272 0.04063 1.07339 D2 3.05185 0.00186 0.13759 -0.07446 0.06329 3.11514 D3 -1.10793 0.00133 0.12447 -0.08114 0.04325 -1.06468 D4 -0.98084 -0.00171 0.10774 -0.09062 0.01727 -0.96356 D5 1.03826 -0.00004 0.12213 -0.08235 0.03993 1.07818 D6 -3.12152 -0.00057 0.10900 -0.08904 0.01989 -3.10164 D7 -3.12362 -0.00047 0.10909 -0.08922 0.01979 -3.10382 D8 -1.10453 0.00119 0.12347 -0.08095 0.04245 -1.06208 D9 1.01888 0.00066 0.11035 -0.08764 0.02241 1.04129 D10 1.52820 0.00043 -0.03473 0.01726 -0.01771 1.51049 D11 -1.64989 0.00221 -0.01453 0.04997 0.03544 -1.61445 D12 -2.66236 0.00132 -0.03228 0.01152 -0.02124 -2.68360 D13 0.44273 0.00310 -0.01208 0.04423 0.03191 0.47464 D14 -0.58064 -0.00212 -0.05224 -0.00177 -0.05364 -0.63428 D15 2.52445 -0.00035 -0.03203 0.03094 -0.00049 2.52396 D16 1.54724 0.00036 -0.02596 0.02238 -0.00382 1.54342 D17 -1.63299 0.00221 -0.00520 0.05665 0.05145 -1.58154 D18 -0.55888 -0.00236 -0.04380 0.00343 -0.03999 -0.59887 D19 2.54408 -0.00050 -0.02305 0.03770 0.01528 2.55935 D20 -2.64745 0.00151 -0.02215 0.01658 -0.00607 -2.65353 D21 0.45551 0.00336 -0.00140 0.05086 0.04919 0.50470 D22 3.12790 0.00178 0.01877 0.03155 0.05014 -3.10515 D23 -0.01972 0.00192 0.02667 0.02382 0.05031 0.03059 D24 0.02380 -0.00003 -0.00213 -0.00231 -0.00427 0.01952 D25 -3.12383 0.00011 0.00577 -0.01004 -0.00410 -3.12793 D26 3.12565 0.00189 0.01912 0.03282 0.05177 -3.10577 D27 -0.02054 0.00194 0.02685 0.02425 0.05093 0.03039 D28 0.02375 0.00000 -0.00235 -0.00267 -0.00485 0.01890 D29 -3.12244 0.00005 0.00538 -0.01124 -0.00569 -3.12812 Item Value Threshold Converged? Maximum Force 0.010919 0.000450 NO RMS Force 0.003739 0.000300 NO Maximum Displacement 0.137129 0.001800 NO RMS Displacement 0.045139 0.001200 NO Predicted change in Energy=-1.393460D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.044325 1.632192 -0.108398 2 6 0 0.605724 0.211014 0.106959 3 1 0 -0.013693 1.818547 -1.175190 4 1 0 0.717970 2.377948 0.302476 5 1 0 1.605736 0.126880 -0.306801 6 1 0 0.688651 0.035708 1.173449 7 6 0 -1.327267 1.764455 0.514540 8 6 0 -1.541961 2.088546 1.775434 9 1 0 -2.174755 1.563475 -0.121218 10 1 0 -2.533065 2.139016 2.184471 11 1 0 -0.734401 2.311886 2.452928 12 6 0 -0.307482 -0.820627 -0.515708 13 6 0 -0.222761 -1.230017 -1.767193 14 1 0 -1.083207 -1.228457 0.112612 15 1 0 -0.914067 -1.941907 -2.176338 16 1 0 0.539245 -0.866105 -2.436455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543144 0.000000 3 H 1.084500 2.147497 0.000000 4 H 1.085710 2.178630 1.741194 0.000000 5 H 2.177919 1.085495 2.497676 2.495326 0.000000 6 H 2.146404 1.083979 3.031156 2.499108 1.743702 7 C 1.512220 2.513117 2.140932 2.145772 3.458144 8 C 2.504673 3.304767 3.333869 2.713051 4.253449 9 H 2.220181 3.100368 2.417873 3.034920 4.048501 10 H 3.486698 4.229095 4.211563 3.764070 5.233049 11 H 2.762027 3.422451 3.731762 2.595802 4.226890 12 C 2.511173 1.511933 2.736140 3.457146 2.145184 13 C 3.318911 2.505075 3.112542 4.264494 2.705054 14 H 3.082772 2.219143 3.476568 4.035647 3.040273 15 H 4.238994 3.486872 3.994243 5.241108 3.758252 16 H 3.450548 2.762889 3.017264 4.249419 2.580474 6 7 8 9 10 6 H 0.000000 7 C 2.736175 0.000000 8 C 3.090657 1.319463 0.000000 9 H 3.494185 1.078340 2.067224 0.000000 10 H 3.978131 2.093542 1.073381 2.403297 0.000000 11 H 2.973740 2.099648 1.077512 3.043184 1.826786 12 C 2.139823 2.963785 3.903403 3.053895 4.582977 13 C 3.328680 3.923404 5.030244 3.784589 5.683620 14 H 2.421357 3.029626 3.738709 3.006832 4.211242 15 H 4.207225 4.598769 5.679375 4.254475 6.188032 16 H 3.723842 4.371737 5.549900 4.316130 6.310531 11 12 13 14 15 11 H 0.000000 12 C 4.336785 0.000000 13 C 5.533198 1.319466 0.000000 14 H 4.258260 1.078361 2.067375 0.000000 15 H 6.289447 2.093539 1.073355 2.403521 0.000000 16 H 5.968909 2.099591 1.077496 3.043254 1.826780 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.530843 0.833643 0.557958 2 6 0 -0.528038 0.822368 -0.564511 3 1 0 0.016574 0.855993 1.512509 4 1 0 1.134746 1.734499 0.507682 5 1 0 -1.135606 1.721147 -0.527681 6 1 0 -0.013111 0.827253 -1.518366 7 6 0 1.411036 -0.393143 0.473893 8 6 0 2.495634 -0.479048 -0.272598 9 1 0 1.112225 -1.250436 1.055767 10 1 0 3.073250 -1.382106 -0.327302 11 1 0 2.848246 0.349299 -0.864662 12 6 0 -1.402729 -0.406167 -0.457008 13 6 0 -2.505928 -0.472741 0.263764 14 1 0 -1.082894 -1.281930 -0.998862 15 1 0 -3.079079 -1.377344 0.336448 16 1 0 -2.879263 0.374147 0.815487 --------------------------------------------------------------------- Rotational constants (GHZ): 7.9112485 1.8830115 1.7701061 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2420061827 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.689082576 A.U. after 11 cycles Convg = 0.2500D-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 -0.000325951 0.005815112 -0.003482512 2 6 0.002929979 -0.004175156 0.002723079 3 1 -0.001080294 -0.000465122 0.000162359 4 1 0.000091213 -0.002429190 0.002833600 5 1 -0.001419003 0.001720001 -0.002482469 6 1 -0.000667469 -0.000560163 0.000146388 7 6 -0.005245263 0.004278308 0.004055819 8 6 0.002506295 -0.000647123 -0.002329915 9 1 0.003073131 -0.001533258 0.000338639 10 1 0.000062559 0.000521282 0.000007225 11 1 -0.001150954 -0.000186445 -0.001167156 12 6 -0.000835322 -0.006898776 -0.003944791 13 6 0.001448954 0.002286817 0.002357734 14 1 0.001262719 0.003213154 -0.000373376 15 1 0.000349713 -0.000322699 -0.000006373 16 1 -0.001000307 -0.000616741 0.001161750 ------------------------------------------------------------------- Cartesian Forces: Max 0.006898776 RMS 0.002448652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005624890 RMS 0.001667126 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 -- RFO/linear search Update second derivatives using D2CorX and points 10 11 12 DE= -1.50D-03 DEPred=-1.39D-03 R= 1.08D+00 SS= 1.41D+00 RLast= 2.11D-01 DXNew= 4.0822D+00 6.3365D-01 Trust test= 1.08D+00 RLast= 2.11D-01 DXMaxT set to 2.43D+00 ITU= 1 1 1 1 0 1 0 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00248 0.00587 0.01393 0.02085 Eigenvalues --- 0.03036 0.03069 0.03069 0.03264 0.04267 Eigenvalues --- 0.04496 0.05510 0.06663 0.08630 0.08952 Eigenvalues --- 0.11516 0.12601 0.14648 0.15949 0.15999 Eigenvalues --- 0.16000 0.16000 0.16042 0.21629 0.21905 Eigenvalues --- 0.21999 0.25414 0.28520 0.30185 0.31295 Eigenvalues --- 0.31348 0.31350 0.32434 0.33835 0.33875 Eigenvalues --- 0.33875 0.33875 0.33955 0.36309 0.60481 Eigenvalues --- 0.63818 0.64649 RFO step: Lambda=-1.42499054D-03 EMin= 2.30207612D-03 Quartic linear search produced a step of 0.07967. Iteration 1 RMS(Cart)= 0.10678960 RMS(Int)= 0.00268204 Iteration 2 RMS(Cart)= 0.00412683 RMS(Int)= 0.00005085 Iteration 3 RMS(Cart)= 0.00000324 RMS(Int)= 0.00005076 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91612 0.00562 -0.00067 -0.00825 -0.00893 2.90719 R2 2.04941 -0.00018 -0.00069 -0.00109 -0.00178 2.04763 R3 2.05170 -0.00054 -0.00086 -0.00192 -0.00278 2.04891 R4 2.85768 0.00127 0.00081 0.01349 0.01430 2.87199 R5 2.05129 -0.00049 -0.00082 -0.00133 -0.00215 2.04914 R6 2.04842 0.00018 -0.00064 0.00095 0.00031 2.04874 R7 2.85714 0.00119 0.00080 0.01235 0.01315 2.87029 R8 2.49342 -0.00364 -0.00075 -0.00725 -0.00800 2.48542 R9 2.03777 -0.00233 -0.00046 -0.00771 -0.00817 2.02960 R10 2.02840 -0.00003 -0.00044 0.00103 0.00058 2.02898 R11 2.03620 -0.00164 -0.00016 -0.00555 -0.00572 2.03049 R12 2.49343 -0.00370 -0.00075 -0.00731 -0.00807 2.48536 R13 2.03781 -0.00234 -0.00045 -0.00792 -0.00837 2.02944 R14 2.02835 -0.00001 -0.00044 0.00112 0.00068 2.02903 R15 2.03617 -0.00164 -0.00015 -0.00562 -0.00577 2.03040 A1 1.89125 -0.00114 0.00013 0.01319 0.01338 1.90463 A2 1.93270 -0.00281 0.00276 -0.02242 -0.01966 1.91304 A3 1.93161 0.00485 0.00140 0.00076 0.00212 1.93372 A4 1.86233 0.00205 0.00024 0.02075 0.02101 1.88334 A5 1.91948 -0.00151 -0.00212 -0.01021 -0.01235 1.90713 A6 1.92495 -0.00157 -0.00237 -0.00125 -0.00376 1.92119 A7 1.93193 -0.00274 0.00277 -0.02172 -0.01893 1.91300 A8 1.89028 -0.00102 0.00019 0.01508 0.01534 1.90562 A9 1.92964 0.00487 0.00143 0.00245 0.00385 1.93349 A10 1.86712 0.00179 0.00016 0.01561 0.01578 1.88290 A11 1.92471 -0.00156 -0.00238 -0.00117 -0.00367 1.92104 A12 1.91883 -0.00149 -0.00211 -0.00966 -0.01183 1.90700 A13 2.16846 -0.00048 -0.00138 -0.00230 -0.00372 2.16474 A14 2.04167 -0.00173 0.00151 -0.02110 -0.01963 2.02204 A15 2.07293 0.00220 -0.00010 0.02330 0.02315 2.09608 A16 2.12463 0.00031 0.00068 0.00710 0.00773 2.13236 A17 2.12917 -0.00028 -0.00002 -0.00157 -0.00164 2.12754 A18 2.02937 -0.00002 -0.00066 -0.00544 -0.00614 2.02323 A19 2.16946 -0.00058 -0.00141 -0.00300 -0.00447 2.16500 A20 2.04046 -0.00170 0.00152 -0.02128 -0.01982 2.02064 A21 2.07315 0.00227 -0.00007 0.02417 0.02404 2.09719 A22 2.12465 0.00030 0.00069 0.00713 0.00778 2.13243 A23 2.12909 -0.00028 -0.00004 -0.00170 -0.00178 2.12731 A24 2.02942 -0.00002 -0.00065 -0.00535 -0.00604 2.02338 D1 1.07339 -0.00013 0.00324 0.08325 0.08651 1.15990 D2 3.11514 -0.00010 0.00504 0.09881 0.10379 -3.06426 D3 -1.06468 0.00038 0.00345 0.09794 0.10134 -0.96334 D4 -0.96356 -0.00034 0.00138 0.06299 0.06447 -0.89910 D5 1.07818 -0.00032 0.00318 0.07855 0.08175 1.15993 D6 -3.10164 0.00016 0.00158 0.07768 0.07930 -3.02233 D7 -3.10382 0.00024 0.00158 0.07953 0.08113 -3.02270 D8 -1.06208 0.00027 0.00338 0.09509 0.09841 -0.96367 D9 1.04129 0.00075 0.00179 0.09422 0.09596 1.13725 D10 1.51049 -0.00003 -0.00141 0.06122 0.05986 1.57035 D11 -1.61445 0.00017 0.00282 0.06770 0.07048 -1.54397 D12 -2.68360 0.00065 -0.00169 0.07154 0.06986 -2.61374 D13 0.47464 0.00085 0.00254 0.07802 0.08048 0.55512 D14 -0.63428 0.00130 -0.00427 0.09001 0.08581 -0.54846 D15 2.52396 0.00150 -0.00004 0.09649 0.09644 2.62040 D16 1.54342 -0.00008 -0.00030 0.06731 0.06707 1.61049 D17 -1.58154 0.00016 0.00410 0.07513 0.07919 -1.50235 D18 -0.59887 0.00114 -0.00319 0.09394 0.09085 -0.50803 D19 2.55935 0.00137 0.00122 0.10176 0.10297 2.66232 D20 -2.65353 0.00078 -0.00048 0.08140 0.08092 -2.57260 D21 0.50470 0.00102 0.00392 0.08922 0.09305 0.59774 D22 -3.10515 -0.00031 0.00399 -0.02155 -0.01749 -3.12263 D23 0.03059 0.00027 0.00401 -0.00329 0.00078 0.03137 D24 0.01952 -0.00055 -0.00034 -0.02853 -0.02893 -0.00941 D25 -3.12793 0.00004 -0.00033 -0.01027 -0.01066 -3.13859 D26 -3.10577 -0.00025 0.00412 -0.02018 -0.01598 -3.12174 D27 0.03039 0.00030 0.00406 -0.00249 0.00164 0.03203 D28 0.01890 -0.00052 -0.00039 -0.02854 -0.02900 -0.01010 D29 -3.12812 0.00002 -0.00045 -0.01086 -0.01139 -3.13951 Item Value Threshold Converged? Maximum Force 0.005625 0.000450 NO RMS Force 0.001667 0.000300 NO Maximum Displacement 0.281161 0.001800 NO RMS Displacement 0.105528 0.001200 NO Predicted change in Energy=-8.324347D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005806 1.612289 -0.104826 2 6 0 0.553123 0.193790 0.100601 3 1 0 -0.122084 1.797849 -1.166025 4 1 0 0.696373 2.340187 0.285920 5 1 0 1.562780 0.140239 -0.291261 6 1 0 0.596180 -0.021874 1.162205 7 6 0 -1.352889 1.766098 0.581811 8 6 0 -1.503806 2.169500 1.824515 9 1 0 -2.211174 1.496968 -0.005069 10 1 0 -2.469924 2.251296 2.285750 11 1 0 -0.665925 2.448273 2.436694 12 6 0 -0.327281 -0.836819 -0.584792 13 6 0 -0.137645 -1.267139 -1.813047 14 1 0 -1.161071 -1.194786 -0.010352 15 1 0 -0.789890 -1.984214 -2.274829 16 1 0 0.688029 -0.929102 -2.411727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538421 0.000000 3 H 1.083557 2.152498 0.000000 4 H 1.084238 2.159139 1.752754 0.000000 5 H 2.159201 1.084358 2.520248 2.433838 0.000000 6 H 2.153658 1.084144 3.041044 2.521358 1.753043 7 C 1.519789 2.517259 2.137947 2.148628 3.450622 8 C 2.505364 3.332606 3.315209 2.690205 4.242447 9 H 2.210634 3.057903 2.408868 3.041303 4.020616 10 H 3.492143 4.259931 4.199132 3.746019 5.230702 11 H 2.755713 3.467868 3.701135 2.548209 4.211400 12 C 2.516316 1.518891 2.705811 3.449547 2.147821 13 C 3.350598 2.504700 3.132576 4.256060 2.681043 14 H 3.036977 2.208826 3.372081 4.004236 3.046402 15 H 4.273001 3.491425 3.997425 5.240883 3.739371 16 H 3.501695 2.755154 3.105530 4.238586 2.530821 6 7 8 9 10 6 H 0.000000 7 C 2.707872 0.000000 8 C 3.106560 1.315227 0.000000 9 H 3.398624 1.074017 2.073655 0.000000 10 H 3.978775 2.094419 1.073690 2.425657 0.000000 11 H 3.052681 2.092337 1.074487 3.042200 1.820987 12 C 2.137502 3.031174 4.028266 3.054783 4.729417 13 C 3.307764 4.051258 5.187364 3.899820 5.883795 14 H 2.416307 3.025605 3.847417 2.889339 4.342886 15 H 4.193467 4.747863 5.879425 4.392094 6.446777 16 H 3.688426 4.515608 5.687813 4.481428 6.492602 11 12 13 14 15 11 H 0.000000 12 C 4.476148 0.000000 13 C 5.669539 1.315198 0.000000 14 H 4.416456 1.073931 2.074209 0.000000 15 H 6.469989 2.094456 1.073714 2.426691 0.000000 16 H 6.061934 2.092142 1.074441 3.042427 1.821057 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.529606 0.782662 0.558351 2 6 0 -0.526098 0.769857 -0.560606 3 1 0 0.029242 0.750822 1.518933 4 1 0 1.100007 1.703461 0.509930 5 1 0 -1.100817 1.688846 -0.529169 6 1 0 -0.026235 0.722529 -1.521473 7 6 0 1.458972 -0.413714 0.437016 8 6 0 2.575617 -0.410824 -0.257908 9 1 0 1.141326 -1.306679 0.942215 10 1 0 3.201910 -1.279311 -0.337259 11 1 0 2.921999 0.466659 -0.772269 12 6 0 -1.449488 -0.427494 -0.416614 13 6 0 -2.587585 -0.404618 0.242140 14 1 0 -1.107584 -1.338249 -0.871536 15 1 0 -3.209182 -1.274609 0.340100 16 1 0 -2.956812 0.491316 0.706250 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6527827 1.7914827 1.6991987 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.4744449302 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.689796814 A.U. after 11 cycles Convg = 0.4283D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006159483 0.006496617 0.003439477 2 6 0.000328944 -0.009051701 -0.003091337 3 1 0.001565535 -0.000426056 -0.000282610 4 1 -0.000353095 0.000174332 0.001376537 5 1 -0.000195941 -0.000371722 -0.001353635 6 1 0.000746781 0.001528912 -0.000003218 7 6 0.003393650 0.001180712 -0.001937483 8 6 -0.001164892 0.001789290 0.001081471 9 1 -0.001135502 -0.000620276 0.000199553 10 1 -0.000120716 -0.000828058 -0.000356719 11 1 0.000702366 0.000357205 -0.000054691 12 6 0.003281614 0.001578075 0.001827977 13 6 0.000291489 -0.002153818 -0.001044141 14 1 -0.001295472 -0.000387855 -0.000199943 15 1 -0.000638120 0.000538097 0.000337922 16 1 0.000752842 0.000196246 0.000060840 ------------------------------------------------------------------- Cartesian Forces: Max 0.009051701 RMS 0.002256939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008216559 RMS 0.001486494 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 -- RFO/linear search Update second derivatives using D2CorX and points 11 12 13 DE= -7.14D-04 DEPred=-8.32D-04 R= 8.58D-01 SS= 1.41D+00 RLast= 4.00D-01 DXNew= 4.0822D+00 1.2005D+00 Trust test= 8.58D-01 RLast= 4.00D-01 DXMaxT set to 2.43D+00 ITU= 1 1 1 1 1 0 1 0 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00345 0.00488 0.01426 0.02029 Eigenvalues --- 0.02965 0.03069 0.03069 0.03301 0.04308 Eigenvalues --- 0.04590 0.05522 0.06142 0.08948 0.09145 Eigenvalues --- 0.12589 0.12808 0.14928 0.15977 0.15997 Eigenvalues --- 0.16000 0.16000 0.16025 0.20721 0.21953 Eigenvalues --- 0.22002 0.26957 0.28520 0.29737 0.31343 Eigenvalues --- 0.31348 0.31405 0.32497 0.33864 0.33875 Eigenvalues --- 0.33875 0.33879 0.33940 0.36632 0.51719 Eigenvalues --- 0.60481 0.69987 RFO step: Lambda=-1.17412961D-03 EMin= 2.36507811D-03 Quartic linear search produced a step of -0.00245. Iteration 1 RMS(Cart)= 0.05987307 RMS(Int)= 0.00157202 Iteration 2 RMS(Cart)= 0.00195168 RMS(Int)= 0.00003115 Iteration 3 RMS(Cart)= 0.00000160 RMS(Int)= 0.00003113 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90719 0.00822 0.00002 0.01225 0.01227 2.91946 R2 2.04763 0.00004 0.00000 -0.00230 -0.00229 2.04533 R3 2.04891 0.00038 0.00001 -0.00380 -0.00379 2.04512 R4 2.87199 -0.00178 -0.00004 -0.00086 -0.00090 2.87109 R5 2.04914 0.00033 0.00001 -0.00367 -0.00366 2.04548 R6 2.04874 -0.00028 0.00000 -0.00231 -0.00231 2.04642 R7 2.87029 -0.00167 -0.00003 -0.00078 -0.00082 2.86947 R8 2.48542 0.00110 0.00002 -0.00310 -0.00308 2.48234 R9 2.02960 0.00095 0.00002 -0.00147 -0.00145 2.02815 R10 2.02898 -0.00011 0.00000 -0.00197 -0.00197 2.02701 R11 2.03049 0.00061 0.00001 -0.00036 -0.00035 2.03014 R12 2.48536 0.00113 0.00002 -0.00307 -0.00305 2.48231 R13 2.02944 0.00103 0.00002 -0.00131 -0.00129 2.02815 R14 2.02903 -0.00012 0.00000 -0.00197 -0.00197 2.02705 R15 2.03040 0.00061 0.00001 -0.00033 -0.00032 2.03008 A1 1.90463 -0.00259 -0.00003 -0.00248 -0.00250 1.90213 A2 1.91304 -0.00033 0.00005 0.00714 0.00722 1.92026 A3 1.93372 0.00406 -0.00001 0.00983 0.00984 1.94357 A4 1.88334 0.00075 -0.00005 0.00740 0.00728 1.89062 A5 1.90713 0.00003 0.00003 -0.00495 -0.00494 1.90219 A6 1.92119 -0.00202 0.00001 -0.01694 -0.01696 1.90423 A7 1.91300 -0.00027 0.00005 0.00762 0.00771 1.92071 A8 1.90562 -0.00264 -0.00004 -0.00267 -0.00270 1.90292 A9 1.93349 0.00394 -0.00001 0.00993 0.00995 1.94343 A10 1.88290 0.00076 -0.00004 0.00634 0.00625 1.88915 A11 1.92104 -0.00198 0.00001 -0.01655 -0.01658 1.90446 A12 1.90700 0.00009 0.00003 -0.00473 -0.00472 1.90228 A13 2.16474 0.00048 0.00001 -0.00837 -0.00844 2.15630 A14 2.02204 0.00044 0.00005 0.00606 0.00603 2.02807 A15 2.09608 -0.00093 -0.00006 0.00176 0.00163 2.09771 A16 2.13236 -0.00055 -0.00002 0.00242 0.00240 2.13475 A17 2.12754 -0.00013 0.00000 -0.00137 -0.00136 2.12618 A18 2.02323 0.00069 0.00002 -0.00108 -0.00106 2.02217 A19 2.16500 0.00058 0.00001 -0.00817 -0.00823 2.15676 A20 2.02064 0.00044 0.00005 0.00599 0.00597 2.02661 A21 2.09719 -0.00102 -0.00006 0.00162 0.00149 2.09868 A22 2.13243 -0.00057 -0.00002 0.00243 0.00241 2.13484 A23 2.12731 -0.00011 0.00000 -0.00137 -0.00137 2.12595 A24 2.02338 0.00068 0.00001 -0.00109 -0.00107 2.02231 D1 1.15990 -0.00063 -0.00021 -0.05410 -0.05430 1.10560 D2 -3.06426 -0.00142 -0.00025 -0.04354 -0.04379 -3.10805 D3 -0.96334 -0.00054 -0.00025 -0.04491 -0.04517 -1.00851 D4 -0.89910 0.00017 -0.00016 -0.06575 -0.06589 -0.96498 D5 1.15993 -0.00061 -0.00020 -0.05519 -0.05538 1.10455 D6 -3.02233 0.00026 -0.00019 -0.05656 -0.05676 -3.07909 D7 -3.02270 0.00027 -0.00020 -0.05569 -0.05589 -3.07859 D8 -0.96367 -0.00051 -0.00024 -0.04513 -0.04538 -1.00905 D9 1.13725 0.00036 -0.00024 -0.04650 -0.04676 1.09049 D10 1.57035 0.00117 -0.00015 0.09022 0.09004 1.66039 D11 -1.54397 0.00116 -0.00017 0.11324 0.11306 -1.43092 D12 -2.61374 0.00052 -0.00017 0.09012 0.08991 -2.52384 D13 0.55512 0.00051 -0.00020 0.11313 0.11292 0.66804 D14 -0.54846 0.00025 -0.00021 0.08608 0.08591 -0.46256 D15 2.62040 0.00024 -0.00024 0.10910 0.10892 2.72932 D16 1.61049 0.00119 -0.00016 0.09076 0.09057 1.70105 D17 -1.50235 0.00117 -0.00019 0.11317 0.11296 -1.38939 D18 -0.50803 0.00026 -0.00022 0.08568 0.08550 -0.42252 D19 2.66232 0.00024 -0.00025 0.10809 0.10790 2.77022 D20 -2.57260 0.00044 -0.00020 0.09063 0.09039 -2.48221 D21 0.59774 0.00042 -0.00023 0.11303 0.11279 0.71053 D22 -3.12263 0.00055 0.00004 0.02489 0.02492 -3.09771 D23 0.03137 0.00025 0.00000 0.02748 0.02746 0.05883 D24 -0.00941 0.00058 0.00007 0.00100 0.00109 -0.00832 D25 -3.13859 0.00027 0.00003 0.00359 0.00363 -3.13496 D26 -3.12174 0.00053 0.00004 0.02438 0.02440 -3.09734 D27 0.03203 0.00024 0.00000 0.02707 0.02705 0.05908 D28 -0.01010 0.00057 0.00007 0.00110 0.00118 -0.00891 D29 -3.13951 0.00028 0.00003 0.00379 0.00383 -3.13568 Item Value Threshold Converged? Maximum Force 0.008217 0.000450 NO RMS Force 0.001486 0.000300 NO Maximum Displacement 0.196922 0.001800 NO RMS Displacement 0.059714 0.001200 NO Predicted change in Energy=-6.758549D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004483 1.620319 -0.074978 2 6 0 0.559318 0.189310 0.070273 3 1 0 -0.114095 1.850476 -1.126871 4 1 0 0.682029 2.334991 0.359963 5 1 0 1.549082 0.134533 -0.364466 6 1 0 0.637342 -0.054336 1.122541 7 6 0 -1.357189 1.753639 0.603790 8 6 0 -1.513620 2.200300 1.829170 9 1 0 -2.205366 1.413646 0.040881 10 1 0 -2.474557 2.249333 2.303269 11 1 0 -0.684062 2.552480 2.413920 12 6 0 -0.338788 -0.830189 -0.607770 13 6 0 -0.124402 -1.296901 -1.816785 14 1 0 -1.211711 -1.129357 -0.059713 15 1 0 -0.793906 -1.987160 -2.292102 16 1 0 0.743398 -1.018529 -2.385552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544913 0.000000 3 H 1.082343 2.155484 0.000000 4 H 1.082233 2.168623 1.754778 0.000000 5 H 2.169085 1.082419 2.508362 2.473580 0.000000 6 H 2.156493 1.082921 3.041845 2.508467 1.754460 7 C 1.519313 2.530763 2.133037 2.134439 3.464886 8 C 2.497929 3.381548 3.289259 2.645294 4.296460 9 H 2.213600 3.023796 2.434724 3.047580 3.987019 10 H 3.486112 4.293525 4.182909 3.707803 5.270565 11 H 2.743240 3.552921 3.654432 2.476337 4.307300 12 C 2.529944 1.518459 2.739693 3.463660 2.133996 13 C 3.399771 2.497456 3.222122 4.310360 2.637950 14 H 3.003057 2.211860 3.350074 3.970402 3.051602 15 H 4.307288 3.485550 4.067844 5.281366 3.702291 16 H 3.586306 2.742961 3.248193 4.334480 2.462411 6 7 8 9 10 6 H 0.000000 7 C 2.741538 0.000000 8 C 3.195207 1.313595 0.000000 9 H 3.377270 1.073251 2.072514 0.000000 10 H 4.047829 2.093431 1.072648 2.426774 0.000000 11 H 3.195193 2.089933 1.074304 3.040169 1.819344 12 C 2.132781 3.030047 4.062360 2.989926 4.745430 13 C 3.280831 4.084696 5.239592 3.889524 5.922317 14 H 2.443848 2.961936 3.840006 2.732094 4.312077 15 H 4.176609 4.764142 5.919264 4.358958 6.472240 16 H 3.639729 4.586234 5.763580 4.527500 6.558901 11 12 13 14 15 11 H 0.000000 12 C 4.548876 0.000000 13 C 5.747157 1.313582 0.000000 14 H 4.466901 1.073249 2.073068 0.000000 15 H 6.539652 2.093487 1.072670 2.427745 0.000000 16 H 6.150177 2.089762 1.074273 3.040437 1.819418 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.554973 0.785984 0.540034 2 6 0 -0.551103 0.775917 -0.538507 3 1 0 0.092646 0.774922 1.518602 4 1 0 1.148121 1.687107 0.454114 5 1 0 -1.147685 1.676225 -0.466622 6 1 0 -0.089236 0.752639 -1.517718 7 6 0 1.465732 -0.423106 0.409905 8 6 0 2.603050 -0.407863 -0.247216 9 1 0 1.109760 -1.334203 0.851554 10 1 0 3.211910 -1.283741 -0.359913 11 1 0 2.986894 0.490384 -0.694368 12 6 0 -1.456703 -0.433901 -0.390372 13 6 0 -2.614889 -0.402895 0.228613 14 1 0 -1.078628 -1.358052 -0.783904 15 1 0 -3.220598 -1.278954 0.356120 16 1 0 -3.019542 0.508857 0.627394 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8607077 1.7682155 1.6655513 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.1129154222 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.690537142 A.U. after 11 cycles Convg = 0.2904D-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 -0.007954220 0.004031826 0.001850906 2 6 -0.002693028 -0.008483140 -0.001447512 3 1 0.002177483 -0.000034806 -0.001638181 4 1 0.002188641 -0.000082970 0.000526431 5 1 0.001418339 0.001570984 -0.000580670 6 1 0.001338907 0.001667193 0.001392213 7 6 0.005417547 -0.003068929 -0.001344573 8 6 -0.001581600 0.003145692 0.002883811 9 1 -0.001309691 -0.000437943 -0.000546086 10 1 -0.000996468 -0.000068101 -0.000340551 11 1 0.000819449 -0.000312988 0.000288835 12 6 0.001883404 0.006009154 0.001181049 13 6 0.000952857 -0.003452016 -0.002788780 14 1 -0.001259760 -0.000636867 0.000523051 15 1 -0.000778549 -0.000620500 0.000356398 16 1 0.000376688 0.000773412 -0.000316341 ------------------------------------------------------------------- Cartesian Forces: Max 0.008483140 RMS 0.002579686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003792000 RMS 0.001265550 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 -- RFO/linear search Update second derivatives using D2CorX and points 13 14 DE= -7.40D-04 DEPred=-6.76D-04 R= 1.10D+00 SS= 1.41D+00 RLast= 3.88D-01 DXNew= 4.0822D+00 1.1653D+00 Trust test= 1.10D+00 RLast= 3.88D-01 DXMaxT set to 2.43D+00 ITU= 1 1 1 1 1 1 0 1 0 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00250 0.00489 0.01426 0.02096 Eigenvalues --- 0.03066 0.03069 0.03071 0.03416 0.04267 Eigenvalues --- 0.04582 0.05497 0.06362 0.09052 0.10135 Eigenvalues --- 0.12642 0.12836 0.14876 0.15939 0.15987 Eigenvalues --- 0.16000 0.16000 0.16022 0.21981 0.22003 Eigenvalues --- 0.22496 0.25951 0.28520 0.29505 0.31328 Eigenvalues --- 0.31348 0.31358 0.32874 0.33870 0.33875 Eigenvalues --- 0.33875 0.33886 0.34115 0.37101 0.48198 Eigenvalues --- 0.60481 0.67883 RFO step: Lambda=-7.91280604D-04 EMin= 2.36302293D-03 Quartic linear search produced a step of 0.30888. Iteration 1 RMS(Cart)= 0.06258292 RMS(Int)= 0.00164767 Iteration 2 RMS(Cart)= 0.00280007 RMS(Int)= 0.00002550 Iteration 3 RMS(Cart)= 0.00000351 RMS(Int)= 0.00002543 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002543 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91946 0.00323 0.00379 0.00759 0.01137 2.93084 R2 2.04533 0.00136 -0.00071 0.00229 0.00158 2.04691 R3 2.04512 0.00155 -0.00117 0.00323 0.00206 2.04719 R4 2.87109 -0.00174 -0.00028 -0.00646 -0.00674 2.86435 R5 2.04548 0.00145 -0.00113 0.00309 0.00196 2.04743 R6 2.04642 0.00107 -0.00071 0.00180 0.00109 2.04751 R7 2.86947 -0.00162 -0.00025 -0.00593 -0.00618 2.86329 R8 2.48234 0.00379 -0.00095 0.00337 0.00242 2.48476 R9 2.02815 0.00146 -0.00045 0.00272 0.00227 2.03042 R10 2.02701 0.00074 -0.00061 0.00131 0.00070 2.02772 R11 2.03014 0.00069 -0.00011 0.00080 0.00070 2.03084 R12 2.48231 0.00379 -0.00094 0.00337 0.00243 2.48474 R13 2.02815 0.00147 -0.00040 0.00273 0.00233 2.03048 R14 2.02705 0.00073 -0.00061 0.00129 0.00068 2.02773 R15 2.03008 0.00067 -0.00010 0.00078 0.00069 2.03077 A1 1.90213 -0.00164 -0.00077 -0.00793 -0.00870 1.89342 A2 1.92026 -0.00122 0.00223 -0.01026 -0.00803 1.91223 A3 1.94357 0.00119 0.00304 -0.00388 -0.00082 1.94275 A4 1.89062 0.00007 0.00225 0.00117 0.00331 1.89394 A5 1.90219 0.00125 -0.00152 0.01251 0.01098 1.91317 A6 1.90423 0.00036 -0.00524 0.00870 0.00343 1.90766 A7 1.92071 -0.00125 0.00238 -0.01035 -0.00797 1.91274 A8 1.90292 -0.00173 -0.00083 -0.00867 -0.00951 1.89341 A9 1.94343 0.00121 0.00307 -0.00328 -0.00018 1.94325 A10 1.88915 0.00017 0.00193 0.00158 0.00340 1.89255 A11 1.90446 0.00035 -0.00512 0.00877 0.00362 1.90808 A12 1.90228 0.00124 -0.00146 0.01227 0.01080 1.91308 A13 2.15630 0.00227 -0.00261 0.00670 0.00407 2.16037 A14 2.02807 -0.00085 0.00186 -0.00326 -0.00143 2.02665 A15 2.09771 -0.00138 0.00050 -0.00294 -0.00246 2.09525 A16 2.13475 -0.00075 0.00074 -0.00319 -0.00246 2.13229 A17 2.12618 0.00002 -0.00042 -0.00034 -0.00077 2.12541 A18 2.02217 0.00073 -0.00033 0.00364 0.00330 2.02547 A19 2.15676 0.00236 -0.00254 0.00704 0.00447 2.16124 A20 2.02661 -0.00084 0.00184 -0.00297 -0.00115 2.02546 A21 2.09868 -0.00149 0.00046 -0.00352 -0.00309 2.09559 A22 2.13484 -0.00078 0.00074 -0.00335 -0.00262 2.13222 A23 2.12595 0.00006 -0.00042 -0.00010 -0.00054 2.12541 A24 2.02231 0.00072 -0.00033 0.00358 0.00323 2.02554 D1 1.10560 -0.00036 -0.01677 -0.01040 -0.02717 1.07843 D2 -3.10805 -0.00193 -0.01353 -0.01983 -0.03332 -3.14137 D3 -1.00851 -0.00076 -0.01395 -0.01229 -0.02624 -1.03474 D4 -0.96498 0.00126 -0.02035 -0.00099 -0.02135 -0.98634 D5 1.10455 -0.00030 -0.01711 -0.01041 -0.02751 1.07704 D6 -3.07909 0.00087 -0.01753 -0.00288 -0.02042 -3.09952 D7 -3.07859 0.00085 -0.01726 -0.00246 -0.01974 -3.09832 D8 -1.00905 -0.00072 -0.01402 -0.01188 -0.02589 -1.03494 D9 1.09049 0.00046 -0.01444 -0.00435 -0.01881 1.07169 D10 1.66039 0.00081 0.02781 0.08786 0.11566 1.77605 D11 -1.43092 0.00007 0.03492 0.07658 0.11149 -1.31943 D12 -2.52384 0.00033 0.02777 0.08375 0.11149 -2.41235 D13 0.66804 -0.00042 0.03488 0.07247 0.10732 0.77536 D14 -0.46256 0.00133 0.02653 0.09738 0.12395 -0.33861 D15 2.72932 0.00059 0.03364 0.08610 0.11978 2.84910 D16 1.70105 0.00079 0.02797 0.07226 0.10022 1.80128 D17 -1.38939 0.00003 0.03489 0.05987 0.09476 -1.29463 D18 -0.42252 0.00135 0.02641 0.08145 0.10790 -0.31462 D19 2.77022 0.00058 0.03333 0.06907 0.10244 2.87265 D20 -2.48221 0.00022 0.02792 0.06745 0.09534 -2.38687 D21 0.71053 -0.00055 0.03484 0.05506 0.08987 0.80040 D22 -3.09771 -0.00056 0.00770 -0.00755 0.00014 -3.09757 D23 0.05883 -0.00083 0.00848 -0.01715 -0.00867 0.05016 D24 -0.00832 0.00024 0.00034 0.00416 0.00450 -0.00382 D25 -3.13496 -0.00004 0.00112 -0.00543 -0.00431 -3.13927 D26 -3.09734 -0.00060 0.00754 -0.00854 -0.00100 -3.09834 D27 0.05908 -0.00087 0.00835 -0.01884 -0.01049 0.04859 D28 -0.00891 0.00023 0.00037 0.00437 0.00474 -0.00418 D29 -3.13568 -0.00004 0.00118 -0.00593 -0.00475 -3.14043 Item Value Threshold Converged? Maximum Force 0.003792 0.000450 NO RMS Force 0.001266 0.000300 NO Maximum Displacement 0.220173 0.001800 NO RMS Displacement 0.062247 0.001200 NO Predicted change in Energy=-4.838968D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006611 1.622291 -0.044944 2 6 0 0.560679 0.181555 0.043662 3 1 0 -0.109869 1.887051 -1.090179 4 1 0 0.686423 2.314151 0.418334 5 1 0 1.540993 0.148161 -0.416494 6 1 0 0.663750 -0.083355 1.089206 7 6 0 -1.353667 1.727146 0.642034 8 6 0 -1.525530 2.242527 1.839425 9 1 0 -2.189258 1.309867 0.110890 10 1 0 -2.485549 2.268004 2.318058 11 1 0 -0.710011 2.668991 2.394384 12 6 0 -0.350905 -0.813320 -0.645565 13 6 0 -0.109437 -1.328101 -1.831132 14 1 0 -1.258769 -1.059790 -0.126386 15 1 0 -0.793015 -2.001341 -2.311610 16 1 0 0.789767 -1.101281 -2.374113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550932 0.000000 3 H 1.083179 2.154983 0.000000 4 H 1.083325 2.168907 1.758439 0.000000 5 H 2.169374 1.083455 2.490569 2.473608 0.000000 6 H 2.155204 1.083495 3.038208 2.489702 1.757921 7 C 1.515749 2.532118 2.138496 2.134616 3.463052 8 C 2.498531 3.438698 3.273078 2.630089 4.345009 9 H 2.210394 2.973174 2.469730 3.061478 3.942393 10 H 3.485091 4.336549 4.171937 3.697632 5.308912 11 H 2.746029 3.650738 3.621296 2.445550 4.395752 12 C 2.532091 1.515189 2.747324 3.462515 2.134526 13 C 3.450485 2.498593 3.299426 4.354249 2.627636 14 H 2.961096 2.209128 3.306470 3.932426 3.063001 15 H 4.345908 3.484944 4.132575 5.316466 3.695865 16 H 3.671115 2.746595 3.374605 4.412892 2.440844 6 7 8 9 10 6 H 0.000000 7 C 2.747334 0.000000 8 C 3.281083 1.314876 0.000000 9 H 3.322322 1.074452 2.073215 0.000000 10 H 4.117894 2.093499 1.073021 2.424336 0.000000 11 H 3.341574 2.090955 1.074673 3.041337 1.821853 12 C 2.138178 3.019505 4.110125 2.908554 4.778528 13 C 3.267351 4.123007 5.312974 3.880203 5.982780 14 H 2.475312 2.892488 3.852386 2.556831 4.307495 15 H 4.167300 4.789568 5.981479 4.333832 6.521181 16 H 3.612012 4.657408 5.856241 4.567654 6.640500 11 12 13 14 15 11 H 0.000000 12 C 4.636458 0.000000 13 C 5.847428 1.314866 0.000000 14 H 4.534228 1.074481 2.073429 0.000000 15 H 6.630631 2.093457 1.073029 2.424592 0.000000 16 H 6.261218 2.090916 1.074637 3.041462 1.821871 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.575368 0.782916 0.522893 2 6 0 -0.572441 0.777734 -0.520131 3 1 0 0.138658 0.786377 1.514130 4 1 0 1.168457 1.681788 0.405137 5 1 0 -1.166671 1.677084 -0.410888 6 1 0 -0.135591 0.774042 -1.511650 7 6 0 1.468917 -0.431189 0.364734 8 6 0 2.643889 -0.402363 -0.224766 9 1 0 1.072368 -1.361000 0.728942 10 1 0 3.238213 -1.285807 -0.357734 11 1 0 3.067804 0.512152 -0.597431 12 6 0 -1.464107 -0.435816 -0.352732 13 6 0 -2.651128 -0.399757 0.211675 14 1 0 -1.055730 -1.371314 -0.688266 15 1 0 -3.244289 -1.282938 0.351469 16 1 0 -3.086202 0.520471 0.556253 --------------------------------------------------------------------- Rotational constants (GHZ): 9.1670433 1.7383703 1.6269868 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6597314326 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.691151403 A.U. after 11 cycles Convg = 0.3249D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004847829 0.001028684 0.001435327 2 6 -0.002510102 -0.004076388 -0.001217644 3 1 0.001020013 0.000655606 -0.000949550 4 1 0.001166740 -0.000007780 -0.000185774 5 1 0.000752520 0.000815468 0.000112795 6 1 0.001017460 0.000291702 0.000838912 7 6 0.003874825 -0.001569388 -0.000424886 8 6 -0.001052525 0.001713005 0.001579992 9 1 -0.000684615 0.000276857 -0.000254447 10 1 -0.000608180 0.000161868 -0.000342263 11 1 0.000314287 -0.000167567 0.000130563 12 6 0.001685579 0.003759301 0.000380590 13 6 0.000360481 -0.001907805 -0.001573019 14 1 -0.000288011 -0.000752997 0.000246521 15 1 -0.000337929 -0.000531437 0.000352760 16 1 0.000137286 0.000310871 -0.000129878 ------------------------------------------------------------------- Cartesian Forces: Max 0.004847829 RMS 0.001500319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002558408 RMS 0.000924981 Search for a local minimum. Step number 15 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 14 15 DE= -6.14D-04 DEPred=-4.84D-04 R= 1.27D+00 SS= 1.41D+00 RLast= 3.80D-01 DXNew= 4.0822D+00 1.1406D+00 Trust test= 1.27D+00 RLast= 3.80D-01 DXMaxT set to 2.43D+00 ITU= 1 1 1 1 1 1 1 0 1 0 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00250 0.00489 0.01424 0.02085 Eigenvalues --- 0.03068 0.03069 0.03086 0.03433 0.04282 Eigenvalues --- 0.04552 0.05533 0.06468 0.08178 0.09005 Eigenvalues --- 0.12631 0.12995 0.14838 0.15871 0.15990 Eigenvalues --- 0.16000 0.16000 0.16022 0.21536 0.21990 Eigenvalues --- 0.22006 0.25291 0.28520 0.29561 0.31338 Eigenvalues --- 0.31348 0.31371 0.32766 0.33874 0.33875 Eigenvalues --- 0.33875 0.33925 0.34065 0.36361 0.47781 Eigenvalues --- 0.60481 0.63954 RFO step: Lambda=-2.50347684D-04 EMin= 2.30631760D-03 Quartic linear search produced a step of 0.56720. Iteration 1 RMS(Cart)= 0.04026592 RMS(Int)= 0.00054883 Iteration 2 RMS(Cart)= 0.00110785 RMS(Int)= 0.00003504 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00003504 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93084 0.00219 0.00645 0.00694 0.01339 2.94423 R2 2.04691 0.00098 0.00090 0.00264 0.00354 2.05045 R3 2.04719 0.00066 0.00117 0.00148 0.00265 2.04984 R4 2.86435 -0.00130 -0.00382 -0.00511 -0.00893 2.85542 R5 2.04743 0.00061 0.00111 0.00140 0.00251 2.04995 R6 2.04751 0.00083 0.00062 0.00239 0.00300 2.05051 R7 2.86329 -0.00118 -0.00350 -0.00452 -0.00803 2.85526 R8 2.48476 0.00209 0.00137 0.00134 0.00271 2.48747 R9 2.03042 0.00055 0.00129 0.00040 0.00169 2.03211 R10 2.02772 0.00040 0.00040 0.00094 0.00134 2.02905 R11 2.03084 0.00024 0.00039 0.00032 0.00072 2.03156 R12 2.48474 0.00208 0.00138 0.00129 0.00267 2.48741 R13 2.03048 0.00054 0.00132 0.00038 0.00171 2.03218 R14 2.02773 0.00039 0.00039 0.00093 0.00132 2.02905 R15 2.03077 0.00025 0.00039 0.00040 0.00079 2.03155 A1 1.89342 -0.00086 -0.00494 0.00338 -0.00162 1.89181 A2 1.91223 -0.00131 -0.00455 -0.00842 -0.01299 1.89924 A3 1.94275 0.00256 -0.00047 0.00526 0.00479 1.94754 A4 1.89394 0.00000 0.00188 -0.00261 -0.00083 1.89311 A5 1.91317 -0.00008 0.00623 0.00278 0.00898 1.92215 A6 1.90766 -0.00037 0.00195 -0.00058 0.00137 1.90903 A7 1.91274 -0.00134 -0.00452 -0.00814 -0.01268 1.90006 A8 1.89341 -0.00088 -0.00539 0.00331 -0.00214 1.89127 A9 1.94325 0.00255 -0.00010 0.00527 0.00516 1.94841 A10 1.89255 0.00009 0.00193 -0.00249 -0.00066 1.89189 A11 1.90808 -0.00039 0.00205 -0.00072 0.00134 1.90942 A12 1.91308 -0.00009 0.00613 0.00258 0.00869 1.92177 A13 2.16037 0.00177 0.00231 0.00468 0.00690 2.16727 A14 2.02665 -0.00057 -0.00081 -0.00125 -0.00214 2.02450 A15 2.09525 -0.00117 -0.00140 -0.00259 -0.00406 2.09119 A16 2.13229 -0.00052 -0.00140 -0.00255 -0.00395 2.12834 A17 2.12541 0.00012 -0.00044 0.00078 0.00033 2.12574 A18 2.02547 0.00039 0.00187 0.00172 0.00359 2.02906 A19 2.16124 0.00172 0.00254 0.00405 0.00650 2.16774 A20 2.02546 -0.00049 -0.00065 -0.00044 -0.00118 2.02428 A21 2.09559 -0.00120 -0.00175 -0.00279 -0.00463 2.09096 A22 2.13222 -0.00052 -0.00149 -0.00254 -0.00404 2.12819 A23 2.12541 0.00013 -0.00030 0.00077 0.00046 2.12586 A24 2.02554 0.00039 0.00183 0.00172 0.00355 2.02909 D1 1.07843 -0.00015 -0.01541 0.00015 -0.01526 1.06318 D2 -3.14137 -0.00133 -0.01890 -0.00555 -0.02441 3.11741 D3 -1.03474 -0.00043 -0.01488 0.00308 -0.01178 -1.04652 D4 -0.98634 0.00109 -0.01211 0.00613 -0.00603 -0.99237 D5 1.07704 -0.00008 -0.01560 0.00042 -0.01517 1.06187 D6 -3.09952 0.00081 -0.01158 0.00906 -0.00255 -3.10206 D7 -3.09832 0.00077 -0.01119 0.00907 -0.00216 -3.10048 D8 -1.03494 -0.00040 -0.01468 0.00336 -0.01130 -1.04624 D9 1.07169 0.00050 -0.01067 0.01199 0.00132 1.07301 D10 1.77605 0.00031 0.06560 0.01215 0.07774 1.85379 D11 -1.31943 -0.00046 0.06324 -0.00896 0.05425 -1.26518 D12 -2.41235 0.00081 0.06324 0.02154 0.08479 -2.32756 D13 0.77536 0.00005 0.06087 0.00043 0.06130 0.83666 D14 -0.33861 0.00055 0.07030 0.01968 0.09001 -0.24860 D15 2.84910 -0.00022 0.06794 -0.00143 0.06652 2.91562 D16 1.80128 0.00027 0.05685 -0.00118 0.05566 1.85694 D17 -1.29463 -0.00050 0.05375 -0.02177 0.03195 -1.26268 D18 -0.31462 0.00056 0.06120 0.00610 0.06733 -0.24730 D19 2.87265 -0.00022 0.05810 -0.01449 0.04361 2.91627 D20 -2.38687 0.00074 0.05408 0.00801 0.06210 -2.32477 D21 0.80040 -0.00004 0.05098 -0.01258 0.03839 0.83879 D22 -3.09757 -0.00075 0.00008 -0.02083 -0.02074 -3.11831 D23 0.05016 -0.00063 -0.00492 -0.01143 -0.01634 0.03383 D24 -0.00382 0.00007 0.00255 0.00111 0.00365 -0.00016 D25 -3.13927 0.00018 -0.00244 0.01051 0.00806 -3.13121 D26 -3.09834 -0.00076 -0.00057 -0.02040 -0.02095 -3.11930 D27 0.04859 -0.00062 -0.00595 -0.00973 -0.01566 0.03294 D28 -0.00418 0.00006 0.00269 0.00104 0.00371 -0.00047 D29 -3.14043 0.00021 -0.00269 0.01172 0.00901 -3.13142 Item Value Threshold Converged? Maximum Force 0.002558 0.000450 NO RMS Force 0.000925 0.000300 NO Maximum Displacement 0.145216 0.001800 NO RMS Displacement 0.039958 0.001200 NO Predicted change in Energy=-2.357372D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014571 1.619831 -0.022583 2 6 0 0.555756 0.170777 0.026303 3 1 0 -0.114408 1.913569 -1.062336 4 1 0 0.690602 2.289792 0.457544 5 1 0 1.531020 0.161463 -0.448598 6 1 0 0.678559 -0.113323 1.066309 7 6 0 -1.351373 1.714927 0.675347 8 6 0 -1.533483 2.279396 1.850457 9 1 0 -2.183463 1.265827 0.163190 10 1 0 -2.496927 2.308490 2.323554 11 1 0 -0.726398 2.745836 2.385983 12 6 0 -0.353971 -0.809958 -0.676189 13 6 0 -0.096353 -1.348558 -1.849277 14 1 0 -1.271798 -1.047852 -0.168793 15 1 0 -0.779093 -2.027153 -2.324949 16 1 0 0.814893 -1.140506 -2.380393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.558018 0.000000 3 H 1.085051 2.161383 0.000000 4 H 1.084729 2.166651 1.760574 0.000000 5 H 2.167297 1.084784 2.480721 2.461133 0.000000 6 H 2.161004 1.085083 3.044375 2.479053 1.759869 7 C 1.511022 2.538267 2.142215 2.132503 3.461891 8 C 2.500079 3.484068 3.260670 2.624284 4.377496 9 H 2.205430 2.953166 2.490477 3.065191 3.923173 10 H 3.484350 4.377905 4.158920 3.693600 5.340309 11 H 2.752412 3.720610 3.599737 2.436132 4.450816 12 C 2.538951 1.510940 2.761177 3.461926 2.132756 13 C 3.486379 2.500285 3.355752 4.379305 2.624958 14 H 2.952716 2.205238 3.302724 3.922140 3.065375 15 H 4.380169 3.484409 4.191096 5.342124 3.694233 16 H 3.723808 2.752962 3.453729 4.453794 2.437169 6 7 8 9 10 6 H 0.000000 7 C 2.759706 0.000000 8 C 3.351585 1.316311 0.000000 9 H 3.302854 1.075346 2.072840 0.000000 10 H 4.186831 2.093131 1.073728 2.419210 0.000000 11 H 3.448222 2.092759 1.075053 3.042084 1.824813 12 C 2.141896 3.032574 4.161646 2.891450 4.828606 13 C 3.259898 4.163381 5.377307 3.903980 6.045600 14 H 2.490524 2.889958 3.900824 2.508875 4.356348 15 H 4.157899 4.830367 6.045617 4.359680 6.584629 16 H 3.599090 4.709963 5.925428 4.609815 6.707521 11 12 13 14 15 11 H 0.000000 12 C 4.707364 0.000000 13 C 5.924394 1.316279 0.000000 14 H 4.606127 1.075384 2.072709 0.000000 15 H 6.706496 2.093012 1.073727 2.418843 0.000000 16 H 6.340155 2.092801 1.075052 3.042045 1.824831 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.589893 0.773601 0.509490 2 6 0 -0.589038 0.772366 -0.509107 3 1 0 0.175860 0.787246 1.512350 4 1 0 1.174605 1.676045 0.366852 5 1 0 -1.173581 1.675563 -0.370171 6 1 0 -0.174449 0.783622 -1.511801 7 6 0 1.480182 -0.434143 0.330810 8 6 0 2.679950 -0.394917 -0.209276 9 1 0 1.071112 -1.373628 0.657000 10 1 0 3.274265 -1.279861 -0.337938 11 1 0 3.123408 0.527700 -0.537699 12 6 0 -1.479790 -0.434691 -0.328790 13 6 0 -2.681181 -0.394181 0.207503 14 1 0 -1.069768 -1.375147 -0.651087 15 1 0 -3.275737 -1.278921 0.336456 16 1 0 -3.125814 0.529171 0.532250 --------------------------------------------------------------------- Rotational constants (GHZ): 9.4333238 1.7060066 1.5942123 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.1042364027 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.691416656 A.U. after 11 cycles Convg = 0.1997D-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 -0.000231729 -0.001649770 0.001899734 2 6 -0.001109348 0.000959915 -0.001808030 3 1 0.000175435 0.000145932 0.000392425 4 1 0.000117763 0.000160757 -0.000846222 5 1 0.000113019 0.000025964 0.000736604 6 1 0.000164047 0.000008416 -0.000371047 7 6 0.000880030 0.000478463 0.000000154 8 6 -0.000663959 0.000776892 -0.000056574 9 1 -0.000258521 0.000203164 0.000194793 10 1 0.000167286 -0.000078513 -0.000117893 11 1 -0.000087609 -0.000315646 0.000063181 12 6 0.000898707 0.000269404 0.000040911 13 6 0.000072420 -0.001015344 0.000024433 14 1 -0.000028208 -0.000319757 -0.000197524 15 1 0.000064534 0.000185509 0.000099747 16 1 -0.000273866 0.000164615 -0.000054692 ------------------------------------------------------------------- Cartesian Forces: Max 0.001899734 RMS 0.000613372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002505308 RMS 0.000558032 Search for a local minimum. Step number 16 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 15 16 DE= -2.65D-04 DEPred=-2.36D-04 R= 1.13D+00 SS= 1.41D+00 RLast= 2.29D-01 DXNew= 4.0822D+00 6.8669D-01 Trust test= 1.13D+00 RLast= 2.29D-01 DXMaxT set to 2.43D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 1 1 1 0 0 Eigenvalues --- 0.00223 0.00241 0.00513 0.01419 0.02037 Eigenvalues --- 0.03066 0.03069 0.03089 0.03390 0.04258 Eigenvalues --- 0.04875 0.05546 0.05990 0.08100 0.09023 Eigenvalues --- 0.12659 0.12940 0.14785 0.15952 0.15998 Eigenvalues --- 0.16000 0.16000 0.16018 0.21321 0.21997 Eigenvalues --- 0.22008 0.26244 0.28520 0.29920 0.31334 Eigenvalues --- 0.31350 0.31365 0.32436 0.33854 0.33875 Eigenvalues --- 0.33875 0.33881 0.33940 0.36202 0.43221 Eigenvalues --- 0.60481 0.64338 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 RFO step: Lambda=-4.03487165D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.23760 -0.23760 Iteration 1 RMS(Cart)= 0.02740796 RMS(Int)= 0.00019707 Iteration 2 RMS(Cart)= 0.00040612 RMS(Int)= 0.00001342 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00001342 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.94423 -0.00034 0.00318 -0.00493 -0.00174 2.94248 R2 2.05045 -0.00035 0.00084 -0.00115 -0.00031 2.05014 R3 2.04984 -0.00020 0.00063 -0.00027 0.00036 2.05020 R4 2.85542 0.00007 -0.00212 0.00116 -0.00096 2.85446 R5 2.04995 -0.00022 0.00060 -0.00026 0.00034 2.05028 R6 2.05051 -0.00034 0.00071 -0.00099 -0.00028 2.05023 R7 2.85526 0.00006 -0.00191 0.00108 -0.00083 2.85444 R8 2.48747 0.00015 0.00064 -0.00033 0.00032 2.48778 R9 2.03211 0.00002 0.00040 0.00012 0.00052 2.03263 R10 2.02905 -0.00020 0.00032 -0.00033 -0.00001 2.02904 R11 2.03156 -0.00017 0.00017 -0.00039 -0.00021 2.03134 R12 2.48741 0.00018 0.00063 -0.00025 0.00038 2.48779 R13 2.03218 0.00000 0.00041 0.00006 0.00047 2.03265 R14 2.02905 -0.00020 0.00031 -0.00032 -0.00001 2.02904 R15 2.03155 -0.00017 0.00019 -0.00039 -0.00020 2.03135 A1 1.89181 -0.00071 -0.00038 -0.00211 -0.00251 1.88930 A2 1.89924 -0.00058 -0.00309 -0.00014 -0.00325 1.89599 A3 1.94754 0.00251 0.00114 0.00616 0.00729 1.95482 A4 1.89311 -0.00001 -0.00020 -0.00390 -0.00411 1.88899 A5 1.92215 -0.00069 0.00213 -0.00359 -0.00146 1.92069 A6 1.90903 -0.00057 0.00032 0.00329 0.00362 1.91265 A7 1.90006 -0.00062 -0.00301 -0.00070 -0.00374 1.89633 A8 1.89127 -0.00067 -0.00051 -0.00157 -0.00210 1.88917 A9 1.94841 0.00242 0.00123 0.00566 0.00688 1.95529 A10 1.89189 0.00005 -0.00016 -0.00342 -0.00360 1.88829 A11 1.90942 -0.00056 0.00032 0.00293 0.00325 1.91267 A12 1.92177 -0.00067 0.00207 -0.00318 -0.00111 1.92066 A13 2.16727 0.00069 0.00164 0.00183 0.00344 2.17071 A14 2.02450 0.00002 -0.00051 -0.00046 -0.00100 2.02350 A15 2.09119 -0.00071 -0.00097 -0.00130 -0.00229 2.08890 A16 2.12834 -0.00010 -0.00094 0.00025 -0.00070 2.12764 A17 2.12574 0.00008 0.00008 0.00045 0.00052 2.12626 A18 2.02906 0.00003 0.00085 -0.00061 0.00023 2.02929 A19 2.16774 0.00062 0.00154 0.00134 0.00285 2.17059 A20 2.02428 0.00005 -0.00028 -0.00024 -0.00055 2.02373 A21 2.09096 -0.00066 -0.00110 -0.00104 -0.00217 2.08879 A22 2.12819 -0.00009 -0.00096 0.00039 -0.00058 2.12760 A23 2.12586 0.00007 0.00011 0.00033 0.00043 2.12629 A24 2.02909 0.00002 0.00084 -0.00062 0.00020 2.02929 D1 1.06318 0.00018 -0.00363 0.01979 0.01616 1.07934 D2 3.11741 -0.00049 -0.00580 0.01445 0.00867 3.12608 D3 -1.04652 -0.00025 -0.00280 0.01301 0.01022 -1.03630 D4 -0.99237 0.00091 -0.00143 0.02570 0.02424 -0.96812 D5 1.06187 0.00024 -0.00361 0.02035 0.01675 1.07862 D6 -3.10206 0.00048 -0.00061 0.01891 0.01830 -3.08377 D7 -3.10048 0.00042 -0.00051 0.01779 0.01727 -3.08321 D8 -1.04624 -0.00025 -0.00269 0.01245 0.00977 -1.03647 D9 1.07301 -0.00001 0.00031 0.01100 0.01132 1.08433 D10 1.85379 0.00022 0.01847 0.02385 0.04233 1.89612 D11 -1.26518 0.00000 0.01289 0.02006 0.03295 -1.23222 D12 -2.32756 0.00050 0.02015 0.02282 0.04297 -2.28459 D13 0.83666 0.00028 0.01456 0.01903 0.03360 0.87026 D14 -0.24860 -0.00028 0.02139 0.01789 0.03926 -0.20933 D15 2.91562 -0.00050 0.01581 0.01410 0.02989 2.94551 D16 1.85694 0.00018 0.01323 0.02209 0.03532 1.89226 D17 -1.26268 -0.00003 0.00759 0.01927 0.02686 -1.23582 D18 -0.24730 -0.00022 0.01600 0.01737 0.03336 -0.21394 D19 2.91627 -0.00043 0.01036 0.01455 0.02490 2.94117 D20 -2.32477 0.00047 0.01476 0.02168 0.03645 -2.28833 D21 0.83879 0.00026 0.00912 0.01887 0.02799 0.86678 D22 -3.11831 -0.00008 -0.00493 -0.00017 -0.00509 -3.12341 D23 0.03383 -0.00037 -0.00388 -0.01138 -0.01526 0.01857 D24 -0.00016 0.00016 0.00087 0.00377 0.00463 0.00447 D25 -3.13121 -0.00013 0.00191 -0.00745 -0.00554 -3.13675 D26 -3.11930 -0.00006 -0.00498 0.00112 -0.00386 -3.12315 D27 0.03294 -0.00035 -0.00372 -0.01046 -0.01417 0.01876 D28 -0.00047 0.00017 0.00088 0.00404 0.00492 0.00445 D29 -3.13142 -0.00012 0.00214 -0.00753 -0.00540 -3.13682 Item Value Threshold Converged? Maximum Force 0.002505 0.000450 NO RMS Force 0.000558 0.000300 NO Maximum Displacement 0.082732 0.001800 NO RMS Displacement 0.027226 0.001200 NO Predicted change in Energy=-6.200623D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.023416 1.614537 -0.010425 2 6 0 0.546909 0.165890 0.015994 3 1 0 -0.132050 1.918036 -1.046314 4 1 0 0.692254 2.277526 0.464246 5 1 0 1.524659 0.169287 -0.454259 6 1 0 0.670373 -0.131640 1.052005 7 6 0 -1.352864 1.712387 0.699960 8 6 0 -1.533594 2.307801 1.860104 9 1 0 -2.185921 1.244698 0.205753 10 1 0 -2.494601 2.339763 2.337932 11 1 0 -0.726620 2.789616 2.381778 12 6 0 -0.355668 -0.811490 -0.699339 13 6 0 -0.078780 -1.365372 -1.861091 14 1 0 -1.284392 -1.041125 -0.207690 15 1 0 -0.757823 -2.043546 -2.342613 16 1 0 0.840524 -1.163811 -2.380473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557095 0.000000 3 H 1.084886 2.158587 0.000000 4 H 1.084920 2.163576 1.757982 0.000000 5 H 2.163856 1.084963 2.480592 2.445653 0.000000 6 H 2.158526 1.084936 3.041052 2.479923 1.757610 7 C 1.510514 2.543345 2.140596 2.134819 3.463166 8 C 2.502025 3.509561 3.250155 2.627496 4.391176 9 H 2.204528 2.944180 2.497888 3.068786 3.919252 10 H 3.485325 4.400898 4.148809 3.697380 5.353667 11 H 2.756436 3.755362 3.586778 2.439747 4.469618 12 C 2.543737 1.510502 2.760563 3.463248 2.134857 13 C 3.508260 2.501939 3.383411 4.390034 2.627808 14 H 2.946441 2.204674 3.284482 3.920724 3.068659 15 H 4.400003 3.485249 4.214987 5.352835 3.697599 16 H 3.752698 2.756333 3.496236 4.467350 2.440388 6 7 8 9 10 6 H 0.000000 7 C 2.760047 0.000000 8 C 3.385464 1.316478 0.000000 9 H 3.281595 1.075620 2.071858 0.000000 10 H 4.216456 2.092872 1.073720 2.416741 0.000000 11 H 3.500517 2.093110 1.074940 3.041613 1.824842 12 C 2.140599 3.053260 4.203360 2.897746 4.871390 13 C 3.251070 4.201771 5.427336 3.940096 6.098853 14 H 2.497019 2.900060 3.943752 2.491722 4.401727 15 H 4.149526 4.870150 6.099088 4.398430 6.643591 16 H 3.588348 4.751057 5.972523 4.652833 6.757325 11 12 13 14 15 11 H 0.000000 12 C 4.753824 0.000000 13 C 5.973739 1.316480 0.000000 14 H 4.657363 1.075631 2.071804 0.000000 15 H 6.758720 2.092855 1.073723 2.416614 0.000000 16 H 6.384713 2.093136 1.074944 3.041597 1.824851 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.596082 0.763259 0.500368 2 6 0 -0.596341 0.763423 -0.500968 3 1 0 0.193684 0.770988 1.507838 4 1 0 1.169356 1.673101 0.356856 5 1 0 -1.169555 1.673406 -0.357787 6 1 0 -0.193794 0.771680 -1.508427 7 6 0 1.494194 -0.436354 0.310696 8 6 0 2.706678 -0.383818 -0.199438 9 1 0 1.083187 -1.383939 0.610888 10 1 0 3.305413 -1.265253 -0.331587 11 1 0 3.152644 0.544731 -0.506695 12 6 0 -1.494843 -0.436033 -0.312239 13 6 0 -2.705829 -0.383887 0.201486 14 1 0 -1.085529 -1.383212 -0.616039 15 1 0 -3.304852 -1.265223 0.333016 16 1 0 -3.150196 0.544181 0.512506 --------------------------------------------------------------------- Rotational constants (GHZ): 9.6748445 1.6800966 1.5705687 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.7361395415 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.691496355 A.U. after 10 cycles Convg = 0.3030D-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 0.000218299 -0.001344102 0.001141722 2 6 -0.000612507 0.001061674 -0.001042610 3 1 -0.000114436 0.000290415 0.000069999 4 1 -0.000396672 0.000253554 -0.000417364 5 1 -0.000166921 -0.000410869 0.000367126 6 1 0.000076510 -0.000283985 -0.000090888 7 6 0.000510285 0.000680523 -0.000164803 8 6 -0.000159154 -0.000225853 0.000162501 9 1 -0.000120999 0.000259614 0.000159482 10 1 0.000153824 0.000041607 -0.000168760 11 1 -0.000119377 0.000065530 -0.000117793 12 6 0.000803399 -0.000117085 0.000132949 13 6 -0.000273235 0.000046276 -0.000166409 14 1 0.000097306 -0.000257143 -0.000156145 15 1 0.000146041 0.000071278 0.000168815 16 1 -0.000042362 -0.000131434 0.000122178 ------------------------------------------------------------------- Cartesian Forces: Max 0.001344102 RMS 0.000425463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001466387 RMS 0.000338032 Search for a local minimum. Step number 17 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 15 16 17 DE= -7.97D-05 DEPred=-6.20D-05 R= 1.29D+00 SS= 1.41D+00 RLast= 1.31D-01 DXNew= 4.0822D+00 3.9205D-01 Trust test= 1.29D+00 RLast= 1.31D-01 DXMaxT set to 2.43D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 1 1 1 0 0 Eigenvalues --- 0.00212 0.00238 0.00500 0.01417 0.01991 Eigenvalues --- 0.03069 0.03069 0.03271 0.03408 0.04209 Eigenvalues --- 0.04804 0.05494 0.05541 0.09082 0.09270 Eigenvalues --- 0.12706 0.13101 0.14698 0.15951 0.15999 Eigenvalues --- 0.16000 0.16000 0.16011 0.21207 0.22000 Eigenvalues --- 0.22007 0.26316 0.28257 0.28526 0.31346 Eigenvalues --- 0.31351 0.31413 0.31546 0.33593 0.33875 Eigenvalues --- 0.33875 0.33875 0.33944 0.35467 0.37850 Eigenvalues --- 0.60481 0.64961 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 RFO step: Lambda=-1.66528582D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.36816 -0.33055 -0.03760 Iteration 1 RMS(Cart)= 0.02168071 RMS(Int)= 0.00009302 Iteration 2 RMS(Cart)= 0.00020488 RMS(Int)= 0.00000678 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000678 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.94248 0.00002 -0.00014 -0.00150 -0.00164 2.94084 R2 2.05014 0.00003 0.00002 0.00082 0.00084 2.05098 R3 2.05020 -0.00029 0.00023 -0.00047 -0.00024 2.04996 R4 2.85446 -0.00024 -0.00069 -0.00109 -0.00178 2.85268 R5 2.05028 -0.00031 0.00022 -0.00055 -0.00033 2.04996 R6 2.05023 0.00000 0.00001 0.00069 0.00070 2.05094 R7 2.85444 -0.00023 -0.00061 -0.00106 -0.00167 2.85277 R8 2.48778 -0.00015 0.00022 -0.00013 0.00009 2.48787 R9 2.03263 -0.00009 0.00025 -0.00011 0.00014 2.03277 R10 2.02904 -0.00021 0.00005 -0.00036 -0.00031 2.02872 R11 2.03134 -0.00012 -0.00005 -0.00016 -0.00021 2.03113 R12 2.48779 -0.00014 0.00024 -0.00013 0.00011 2.48790 R13 2.03265 -0.00010 0.00024 -0.00013 0.00011 2.03276 R14 2.02904 -0.00021 0.00005 -0.00036 -0.00032 2.02873 R15 2.03135 -0.00012 -0.00005 -0.00017 -0.00021 2.03114 A1 1.88930 -0.00024 -0.00098 0.00127 0.00028 1.88958 A2 1.89599 -0.00006 -0.00168 0.00185 0.00016 1.89615 A3 1.95482 0.00147 0.00286 0.00339 0.00624 1.96107 A4 1.88899 -0.00002 -0.00155 -0.00209 -0.00364 1.88535 A5 1.92069 -0.00051 -0.00020 -0.00152 -0.00173 1.91896 A6 1.91265 -0.00067 0.00138 -0.00299 -0.00161 1.91103 A7 1.89633 -0.00008 -0.00185 0.00171 -0.00015 1.89618 A8 1.88917 -0.00022 -0.00085 0.00135 0.00049 1.88965 A9 1.95529 0.00140 0.00273 0.00296 0.00569 1.96098 A10 1.88829 0.00001 -0.00135 -0.00175 -0.00311 1.88518 A11 1.91267 -0.00065 0.00125 -0.00293 -0.00168 1.91099 A12 1.92066 -0.00049 -0.00008 -0.00141 -0.00150 1.91916 A13 2.17071 0.00015 0.00153 -0.00008 0.00143 2.17213 A14 2.02350 0.00020 -0.00045 0.00124 0.00078 2.02428 A15 2.08890 -0.00034 -0.00100 -0.00113 -0.00215 2.08675 A16 2.12764 -0.00007 -0.00041 -0.00029 -0.00071 2.12693 A17 2.12626 0.00004 0.00020 0.00016 0.00036 2.12662 A18 2.02929 0.00003 0.00022 0.00012 0.00034 2.02962 A19 2.17059 0.00015 0.00130 -0.00001 0.00127 2.17186 A20 2.02373 0.00018 -0.00025 0.00112 0.00086 2.02459 A21 2.08879 -0.00033 -0.00097 -0.00108 -0.00207 2.08672 A22 2.12760 -0.00006 -0.00037 -0.00025 -0.00063 2.12697 A23 2.12629 0.00003 0.00017 0.00013 0.00030 2.12659 A24 2.02929 0.00003 0.00021 0.00012 0.00032 2.02961 D1 1.07934 0.00005 0.00538 0.01075 0.01613 1.09547 D2 3.12608 -0.00010 0.00227 0.01034 0.01262 3.13869 D3 -1.03630 0.00002 0.00332 0.01137 0.01469 -1.02162 D4 -0.96812 0.00024 0.00870 0.01152 0.02022 -0.94790 D5 1.07862 0.00009 0.00559 0.01111 0.01671 1.09532 D6 -3.08377 0.00021 0.00664 0.01214 0.01878 -3.06499 D7 -3.08321 0.00018 0.00628 0.01185 0.01813 -3.06508 D8 -1.03647 0.00003 0.00317 0.01144 0.01462 -1.02185 D9 1.08433 0.00016 0.00422 0.01247 0.01669 1.10102 D10 1.89612 0.00006 0.01851 0.00038 0.01889 1.91500 D11 -1.23222 -0.00002 0.01417 -0.00165 0.01253 -1.21970 D12 -2.28459 0.00038 0.01901 0.00318 0.02219 -2.26239 D13 0.87026 0.00030 0.01467 0.00116 0.01583 0.88609 D14 -0.20933 -0.00037 0.01784 -0.00214 0.01570 -0.19363 D15 2.94551 -0.00045 0.01351 -0.00416 0.00934 2.95485 D16 1.89226 0.00005 0.01510 0.00331 0.01841 1.91067 D17 -1.23582 -0.00003 0.01109 0.00082 0.01191 -1.22391 D18 -0.21394 -0.00032 0.01481 0.00121 0.01602 -0.19792 D19 2.94117 -0.00041 0.01081 -0.00128 0.00952 2.95069 D20 -2.28833 0.00037 0.01575 0.00601 0.02177 -2.26656 D21 0.86678 0.00028 0.01175 0.00352 0.01527 0.88205 D22 -3.12341 -0.00012 -0.00265 -0.00514 -0.00779 -3.13120 D23 0.01857 0.00007 -0.00623 0.00407 -0.00216 0.01641 D24 0.00447 -0.00003 0.00184 -0.00303 -0.00120 0.00327 D25 -3.13675 0.00016 -0.00174 0.00618 0.00444 -3.13230 D26 -3.12315 -0.00012 -0.00221 -0.00555 -0.00775 -3.13090 D27 0.01876 0.00007 -0.00581 0.00391 -0.00189 0.01687 D28 0.00445 -0.00003 0.00195 -0.00296 -0.00101 0.00344 D29 -3.13682 0.00017 -0.00165 0.00650 0.00485 -3.13197 Item Value Threshold Converged? Maximum Force 0.001466 0.000450 NO RMS Force 0.000338 0.000300 NO Maximum Displacement 0.060018 0.001800 NO RMS Displacement 0.021577 0.001200 NO Predicted change in Energy=-2.656532D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034143 1.609603 -0.004403 2 6 0 0.536136 0.161704 0.010305 3 1 0 -0.151928 1.918313 -1.038214 4 1 0 0.687213 2.271166 0.463314 5 1 0 1.516671 0.170465 -0.453638 6 1 0 0.656726 -0.145977 1.044077 7 6 0 -1.355573 1.713742 0.717942 8 6 0 -1.528141 2.326170 1.870499 9 1 0 -2.193822 1.240829 0.237513 10 1 0 -2.486449 2.367009 2.352680 11 1 0 -0.718387 2.817767 2.378326 12 6 0 -0.356583 -0.814455 -0.717101 13 6 0 -0.062420 -1.374506 -1.871693 14 1 0 -1.292367 -1.044219 -0.238954 15 1 0 -0.733448 -2.057082 -2.357834 16 1 0 0.865506 -1.177972 -2.377252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556228 0.000000 3 H 1.085330 2.158355 0.000000 4 H 1.084795 2.162838 1.755918 0.000000 5 H 2.162858 1.084790 2.486146 2.437569 0.000000 6 H 2.158396 1.085309 3.041570 2.486120 1.755788 7 C 1.509571 2.547182 2.138854 2.132729 3.464692 8 C 2.502150 3.522283 3.243597 2.625070 4.395402 9 H 2.204253 2.944283 2.501159 3.068052 3.923153 10 H 3.484724 4.414307 4.141193 3.694729 5.359589 11 H 2.757761 3.773065 3.578078 2.437572 4.474786 12 C 2.547148 1.509620 2.759169 3.464671 2.132736 13 C 3.520296 2.502025 3.397846 4.393761 2.625137 14 H 2.946339 2.204496 3.273532 3.924754 3.067938 15 H 4.412737 3.484672 4.228868 5.358254 3.694721 16 H 3.769663 2.757471 3.523517 4.471818 2.437743 6 7 8 9 10 6 H 0.000000 7 C 2.759396 0.000000 8 C 3.401195 1.316524 0.000000 9 H 3.270994 1.075695 2.070686 0.000000 10 H 4.231677 2.092368 1.073555 2.414092 0.000000 11 H 3.529155 2.093264 1.074829 3.040842 1.824797 12 C 2.139020 3.073940 4.234589 2.917349 4.907300 13 C 3.244715 4.232698 5.463273 3.978895 6.141676 14 H 2.500395 2.919930 3.983077 2.502216 4.447345 15 H 4.142211 4.905767 6.141925 4.443505 6.695860 16 H 3.579678 4.782827 6.004328 4.695432 6.795201 11 12 13 14 15 11 H 0.000000 12 C 4.785980 0.000000 13 C 6.005673 1.316538 0.000000 14 H 4.700483 1.075689 2.070675 0.000000 15 H 6.796734 2.092404 1.073555 2.414112 0.000000 16 H 6.410162 2.093263 1.074831 3.040826 1.824792 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.598998 0.751752 0.495936 2 6 0 -0.599551 0.752373 -0.496699 3 1 0 0.203575 0.752574 1.506669 4 1 0 1.165307 1.666404 0.356349 5 1 0 -1.165839 1.666869 -0.356041 6 1 0 -0.204212 0.754539 -1.507440 7 6 0 1.507069 -0.437986 0.299123 8 6 0 2.725074 -0.371459 -0.196128 9 1 0 1.102279 -1.392379 0.586176 10 1 0 3.332308 -1.247066 -0.326892 11 1 0 3.168762 0.563326 -0.486943 12 6 0 -1.507697 -0.437574 -0.301123 13 6 0 -2.723918 -0.371777 0.198627 14 1 0 -1.104731 -1.391303 -0.592888 15 1 0 -3.331385 -1.247335 0.328642 16 1 0 -3.165906 0.562404 0.493947 --------------------------------------------------------------------- Rotational constants (GHZ): 9.8849687 1.6601406 1.5545194 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4882720056 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.691525161 A.U. after 10 cycles Convg = 0.2013D-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 0.000511807 -0.000575897 0.000284561 2 6 -0.000030723 0.000761541 -0.000265883 3 1 -0.000126040 0.000055430 0.000156086 4 1 -0.000200808 0.000137049 -0.000174395 5 1 -0.000060827 -0.000220337 0.000157497 6 1 -0.000065558 -0.000137175 -0.000149949 7 6 -0.000129299 0.000338264 -0.000077670 8 6 -0.000046595 0.000035157 -0.000149196 9 1 -0.000035684 0.000028812 0.000101922 10 1 0.000112547 -0.000103697 0.000016949 11 1 -0.000028723 -0.000048052 -0.000001567 12 6 0.000173540 -0.000351204 0.000054510 13 6 -0.000014868 -0.000075711 0.000165026 14 1 -0.000011663 -0.000018901 -0.000100288 15 1 0.000010890 0.000152194 -0.000014321 16 1 -0.000057994 0.000022526 -0.000003283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000761541 RMS 0.000204703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000264486 RMS 0.000104539 Search for a local minimum. Step number 18 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 15 16 17 18 DE= -2.88D-05 DEPred=-2.66D-05 R= 1.08D+00 SS= 1.41D+00 RLast= 7.70D-02 DXNew= 4.0822D+00 2.3098D-01 Trust test= 1.08D+00 RLast= 7.70D-02 DXMaxT set to 2.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 1 1 1 0 0 Eigenvalues --- 0.00215 0.00237 0.00453 0.01415 0.02046 Eigenvalues --- 0.03069 0.03069 0.03267 0.03558 0.04168 Eigenvalues --- 0.05127 0.05322 0.05523 0.08968 0.09147 Eigenvalues --- 0.12747 0.13146 0.14218 0.15938 0.16000 Eigenvalues --- 0.16000 0.16000 0.16012 0.21361 0.22000 Eigenvalues --- 0.22010 0.26627 0.27025 0.28521 0.31346 Eigenvalues --- 0.31351 0.31485 0.31602 0.33533 0.33875 Eigenvalues --- 0.33875 0.33875 0.33957 0.35036 0.36847 Eigenvalues --- 0.60482 0.64395 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 RFO step: Lambda=-2.06552811D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.21025 -0.11125 -0.25282 0.15383 Iteration 1 RMS(Cart)= 0.00648626 RMS(Int)= 0.00001528 Iteration 2 RMS(Cart)= 0.00001702 RMS(Int)= 0.00001047 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001047 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.94084 -0.00015 -0.00258 0.00067 -0.00190 2.93894 R2 2.05098 -0.00012 -0.00040 0.00036 -0.00004 2.05093 R3 2.04996 -0.00013 -0.00042 0.00014 -0.00028 2.04968 R4 2.85268 0.00008 0.00090 -0.00045 0.00046 2.85313 R5 2.04996 -0.00012 -0.00042 0.00013 -0.00029 2.04967 R6 2.05094 -0.00011 -0.00034 0.00031 -0.00003 2.05091 R7 2.85277 0.00007 0.00080 -0.00042 0.00038 2.85315 R8 2.48787 -0.00018 -0.00037 0.00018 -0.00018 2.48769 R9 2.03277 -0.00003 -0.00018 0.00015 -0.00003 2.03274 R10 2.02872 -0.00010 -0.00027 0.00006 -0.00021 2.02852 R11 2.03113 -0.00004 -0.00018 0.00007 -0.00010 2.03103 R12 2.48790 -0.00019 -0.00035 0.00015 -0.00020 2.48769 R13 2.03276 -0.00003 -0.00019 0.00016 -0.00004 2.03272 R14 2.02873 -0.00010 -0.00027 0.00006 -0.00021 2.02852 R15 2.03114 -0.00004 -0.00019 0.00008 -0.00011 2.03103 A1 1.88958 0.00002 0.00006 0.00086 0.00094 1.89052 A2 1.89615 0.00012 0.00171 0.00020 0.00191 1.89806 A3 1.96107 0.00025 0.00130 -0.00034 0.00096 1.96203 A4 1.88535 -0.00004 -0.00105 -0.00031 -0.00134 1.88401 A5 1.91896 -0.00017 -0.00189 0.00032 -0.00157 1.91740 A6 1.91103 -0.00018 -0.00019 -0.00073 -0.00094 1.91009 A7 1.89618 0.00010 0.00155 0.00028 0.00183 1.89802 A8 1.88965 0.00001 0.00022 0.00069 0.00093 1.89059 A9 1.96098 0.00026 0.00108 -0.00014 0.00094 1.96192 A10 1.88518 -0.00003 -0.00091 -0.00025 -0.00115 1.88403 A11 1.91099 -0.00018 -0.00024 -0.00064 -0.00090 1.91009 A12 1.91916 -0.00018 -0.00176 0.00007 -0.00169 1.91746 A13 2.17213 -0.00008 -0.00042 -0.00004 -0.00044 2.17169 A14 2.02428 0.00015 0.00039 0.00045 0.00087 2.02515 A15 2.08675 -0.00007 -0.00005 -0.00041 -0.00044 2.08631 A16 2.12693 0.00000 0.00039 -0.00031 0.00007 2.12700 A17 2.12662 0.00000 0.00007 -0.00002 0.00005 2.12667 A18 2.02962 0.00000 -0.00046 0.00035 -0.00012 2.02951 A19 2.17186 -0.00005 -0.00045 0.00019 -0.00024 2.17162 A20 2.02459 0.00011 0.00031 0.00028 0.00061 2.02520 A21 2.08672 -0.00007 0.00006 -0.00048 -0.00039 2.08633 A22 2.12697 0.00000 0.00043 -0.00037 0.00006 2.12703 A23 2.12659 0.00001 0.00003 0.00003 0.00006 2.12665 A24 2.02961 0.00000 -0.00046 0.00035 -0.00011 2.02950 D1 1.09547 0.00006 0.00734 0.00215 0.00949 1.10496 D2 3.13869 0.00009 0.00726 0.00238 0.00964 -3.13485 D3 -1.02162 0.00004 0.00591 0.00285 0.00875 -1.01286 D4 -0.94790 0.00003 0.00758 0.00193 0.00953 -0.93837 D5 1.09532 0.00006 0.00750 0.00217 0.00968 1.10500 D6 -3.06499 0.00001 0.00615 0.00263 0.00879 -3.05620 D7 -3.06508 0.00001 0.00585 0.00292 0.00878 -3.05630 D8 -1.02185 0.00005 0.00578 0.00316 0.00893 -1.01293 D9 1.10102 -0.00001 0.00443 0.00362 0.00804 1.10907 D10 1.91500 -0.00001 -0.00380 -0.00115 -0.00494 1.91006 D11 -1.21970 0.00005 -0.00245 -0.00049 -0.00293 -1.22262 D12 -2.26239 0.00006 -0.00412 -0.00006 -0.00420 -2.26659 D13 0.88609 0.00012 -0.00278 0.00060 -0.00218 0.88391 D14 -0.19363 -0.00020 -0.00666 -0.00068 -0.00734 -0.20097 D15 2.95485 -0.00013 -0.00531 -0.00002 -0.00533 2.94953 D16 1.91067 -0.00001 -0.00119 -0.00007 -0.00126 1.90941 D17 -1.22391 0.00006 0.00025 0.00066 0.00092 -1.22299 D18 -0.19792 -0.00019 -0.00369 0.00011 -0.00358 -0.20150 D19 2.95069 -0.00012 -0.00224 0.00083 -0.00140 2.94929 D20 -2.26656 0.00006 -0.00137 0.00076 -0.00062 -2.26718 D21 0.88205 0.00013 0.00008 0.00149 0.00156 0.88361 D22 -3.13120 0.00014 0.00105 0.00214 0.00319 -3.12801 D23 0.01641 0.00000 0.00055 -0.00057 -0.00002 0.01639 D24 0.00327 0.00007 -0.00036 0.00146 0.00111 0.00438 D25 -3.13230 -0.00006 -0.00085 -0.00125 -0.00210 -3.13440 D26 -3.13090 0.00014 0.00121 0.00198 0.00319 -3.12771 D27 0.01687 0.00000 0.00061 -0.00082 -0.00022 0.01665 D28 0.00344 0.00007 -0.00030 0.00123 0.00094 0.00438 D29 -3.13197 -0.00007 -0.00090 -0.00157 -0.00247 -3.13444 Item Value Threshold Converged? Maximum Force 0.000264 0.000450 YES RMS Force 0.000105 0.000300 YES Maximum Displacement 0.016731 0.001800 NO RMS Displacement 0.006486 0.001200 NO Predicted change in Energy=-4.052721D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037754 1.608332 -0.006398 2 6 0 0.532257 0.161444 0.011397 3 1 0 -0.159805 1.914186 -1.040539 4 1 0 0.683989 2.273122 0.455767 5 1 0 1.515145 0.168301 -0.447211 6 1 0 0.647873 -0.147017 1.045489 7 6 0 -1.357196 1.716294 0.719516 8 6 0 -1.524287 2.328782 1.872736 9 1 0 -2.198319 1.244891 0.242679 10 1 0 -2.480294 2.370211 2.359169 11 1 0 -0.711460 2.817417 2.378395 12 6 0 -0.356374 -0.816306 -0.719289 13 6 0 -0.056811 -1.375866 -1.872607 14 1 0 -1.294628 -1.046239 -0.246134 15 1 0 -0.725951 -2.057269 -2.362734 16 1 0 0.872607 -1.177726 -2.374666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555221 0.000000 3 H 1.085307 2.158152 0.000000 4 H 1.084645 2.163254 1.754923 0.000000 5 H 2.163215 1.084637 2.491106 2.436485 0.000000 6 H 2.158194 1.085294 3.041779 2.491215 1.754919 7 C 1.509812 2.547355 2.137919 2.132148 3.465238 8 C 2.501994 3.520129 3.243590 2.624382 4.391808 9 H 2.205033 2.946759 2.500029 3.067631 3.927443 10 H 3.484590 4.412045 4.141333 3.693921 5.356090 11 H 2.757354 3.768780 3.579003 2.437218 4.467621 12 C 2.547273 1.509822 2.756343 3.465209 2.132149 13 C 3.519736 2.501958 3.395200 4.391494 2.624357 14 H 2.946855 2.205069 3.268489 3.927563 3.067632 15 H 4.411640 3.484577 4.223881 5.355760 3.693900 16 H 3.768232 2.757265 3.522171 4.467133 2.437155 6 7 8 9 10 6 H 0.000000 7 C 2.756535 0.000000 8 C 3.395909 1.316427 0.000000 9 H 3.268443 1.075678 2.070321 0.000000 10 H 4.224644 2.092228 1.073444 2.413583 0.000000 11 H 3.523109 2.093162 1.074775 3.040538 1.824592 12 C 2.137967 3.079913 4.239599 2.926888 4.913433 13 C 3.243753 4.239287 5.468592 3.991097 6.149332 14 H 2.500040 2.927112 3.991632 2.510950 4.457077 15 H 4.141551 4.913096 6.149309 4.456490 6.706465 16 H 3.579152 4.787623 6.006757 4.706395 6.799926 11 12 13 14 15 11 H 0.000000 12 C 4.788076 0.000000 13 C 6.006930 1.316430 0.000000 14 H 4.707024 1.075670 2.070328 0.000000 15 H 6.800080 2.092245 1.073444 2.413622 0.000000 16 H 6.407966 2.093153 1.074775 3.040533 1.824589 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.597820 0.748116 0.497170 2 6 0 -0.597960 0.748330 -0.497225 3 1 0 0.201331 0.744415 1.507455 4 1 0 1.162821 1.664246 0.363251 5 1 0 -1.162961 1.664381 -0.362834 6 1 0 -0.201545 0.745087 -1.507526 7 6 0 1.510372 -0.438434 0.299987 8 6 0 2.727281 -0.366998 -0.197014 9 1 0 1.109783 -1.394808 0.586271 10 1 0 3.336994 -1.240285 -0.330812 11 1 0 3.166563 0.569424 -0.489052 12 6 0 -1.510457 -0.438333 -0.300394 13 6 0 -2.727072 -0.367118 0.197364 14 1 0 -1.110020 -1.394567 -0.587332 15 1 0 -3.336721 -1.240450 0.331158 16 1 0 -3.166154 0.569182 0.490092 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9283884 1.6567228 1.5528606 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4667947957 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.691530134 A.U. after 9 cycles Convg = 0.5765D-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 0.000037643 0.000051897 0.000003435 2 6 0.000049079 -0.000012348 -0.000004746 3 1 0.000007853 -0.000044057 0.000047925 4 1 -0.000012305 0.000012552 -0.000022796 5 1 0.000004421 -0.000020746 0.000022688 6 1 -0.000024812 0.000036671 -0.000040607 7 6 -0.000033150 0.000015970 0.000002950 8 6 0.000014321 -0.000091879 0.000035573 9 1 -0.000009574 0.000003781 0.000001714 10 1 0.000004426 0.000010458 -0.000013830 11 1 -0.000006089 0.000040634 -0.000023260 12 6 -0.000006273 -0.000022724 -0.000019521 13 6 -0.000054055 0.000073897 -0.000032377 14 1 -0.000006018 -0.000012147 0.000003633 15 1 0.000011915 -0.000009223 0.000017978 16 1 0.000022618 -0.000032737 0.000021242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091879 RMS 0.000030101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000068945 RMS 0.000022726 Search for a local minimum. Step number 19 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 15 16 17 18 19 DE= -4.97D-06 DEPred=-4.05D-06 R= 1.23D+00 SS= 1.41D+00 RLast= 3.10D-02 DXNew= 4.0822D+00 9.2964D-02 Trust test= 1.23D+00 RLast= 3.10D-02 DXMaxT set to 2.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 1 1 0 0 Eigenvalues --- 0.00212 0.00236 0.00385 0.01415 0.02023 Eigenvalues --- 0.03069 0.03069 0.03304 0.03848 0.04159 Eigenvalues --- 0.05217 0.05387 0.05518 0.08244 0.09164 Eigenvalues --- 0.12755 0.12953 0.14148 0.15961 0.15999 Eigenvalues --- 0.16000 0.16000 0.16011 0.21245 0.21998 Eigenvalues --- 0.22003 0.26873 0.28045 0.28523 0.31348 Eigenvalues --- 0.31351 0.31503 0.31921 0.33562 0.33875 Eigenvalues --- 0.33875 0.33876 0.33952 0.34928 0.36741 Eigenvalues --- 0.60482 0.63998 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-1.05767814D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.80645 0.26930 -0.07805 -0.03841 0.04070 Iteration 1 RMS(Cart)= 0.00091250 RMS(Int)= 0.00000302 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000299 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93894 0.00000 -0.00030 0.00018 -0.00012 2.93882 R2 2.05093 -0.00006 -0.00007 -0.00010 -0.00017 2.05076 R3 2.04968 -0.00001 -0.00007 0.00003 -0.00004 2.04964 R4 2.85313 0.00003 0.00014 -0.00001 0.00013 2.85326 R5 2.04967 -0.00001 -0.00007 0.00004 -0.00003 2.04963 R6 2.05091 -0.00005 -0.00006 -0.00009 -0.00015 2.05076 R7 2.85315 0.00002 0.00013 -0.00001 0.00012 2.85327 R8 2.48769 -0.00002 -0.00007 0.00003 -0.00004 2.48765 R9 2.03274 0.00001 -0.00005 0.00005 0.00000 2.03274 R10 2.02852 -0.00001 -0.00004 0.00000 -0.00003 2.02848 R11 2.03103 0.00000 -0.00002 0.00002 -0.00001 2.03102 R12 2.48769 -0.00002 -0.00006 0.00002 -0.00004 2.48765 R13 2.03272 0.00001 -0.00006 0.00006 0.00001 2.03273 R14 2.02852 -0.00001 -0.00004 0.00000 -0.00003 2.02848 R15 2.03103 0.00000 -0.00003 0.00002 -0.00001 2.03102 A1 1.89052 -0.00001 -0.00009 -0.00016 -0.00025 1.89027 A2 1.89806 0.00004 0.00018 0.00019 0.00037 1.89843 A3 1.96203 -0.00007 0.00008 -0.00032 -0.00024 1.96179 A4 1.88401 -0.00001 0.00003 -0.00002 0.00001 1.88402 A5 1.91740 0.00003 -0.00019 0.00017 -0.00001 1.91738 A6 1.91009 0.00001 0.00000 0.00015 0.00014 1.91023 A7 1.89802 0.00004 0.00016 0.00023 0.00039 1.89841 A8 1.89059 -0.00002 -0.00005 -0.00024 -0.00029 1.89030 A9 1.96192 -0.00006 0.00002 -0.00021 -0.00019 1.96173 A10 1.88403 -0.00001 0.00002 -0.00002 0.00000 1.88403 A11 1.91009 0.00001 -0.00002 0.00016 0.00014 1.91023 A12 1.91746 0.00003 -0.00014 0.00008 -0.00005 1.91741 A13 2.17169 -0.00001 -0.00010 0.00003 -0.00006 2.17163 A14 2.02515 0.00001 -0.00002 0.00010 0.00009 2.02524 A15 2.08631 0.00000 0.00009 -0.00013 -0.00003 2.08628 A16 2.12700 0.00000 0.00009 -0.00009 0.00000 2.12701 A17 2.12667 0.00000 0.00000 -0.00002 -0.00002 2.12665 A18 2.02951 0.00000 -0.00010 0.00011 0.00001 2.02952 A19 2.17162 0.00000 -0.00013 0.00012 -0.00001 2.17161 A20 2.02520 0.00000 0.00000 0.00004 0.00004 2.02524 A21 2.08633 -0.00001 0.00011 -0.00015 -0.00003 2.08629 A22 2.12703 -0.00001 0.00011 -0.00012 -0.00001 2.12701 A23 2.12665 0.00000 -0.00001 0.00001 0.00000 2.12665 A24 2.02950 0.00000 -0.00010 0.00011 0.00001 2.02952 D1 1.10496 0.00001 -0.00003 0.00167 0.00164 1.10659 D2 -3.13485 0.00002 0.00006 0.00164 0.00170 -3.13316 D3 -1.01286 0.00000 -0.00013 0.00144 0.00131 -1.01155 D4 -0.93837 0.00000 -0.00012 0.00168 0.00156 -0.93681 D5 1.10500 0.00001 -0.00003 0.00165 0.00162 1.10662 D6 -3.05620 0.00000 -0.00022 0.00145 0.00124 -3.05496 D7 -3.05630 0.00000 -0.00028 0.00157 0.00129 -3.05501 D8 -1.01293 0.00001 -0.00018 0.00154 0.00135 -1.01157 D9 1.10907 -0.00001 -0.00037 0.00134 0.00097 1.11003 D10 1.91006 0.00002 -0.00087 0.00055 -0.00033 1.90974 D11 -1.22262 0.00002 -0.00077 0.00085 0.00008 -1.22254 D12 -2.26659 -0.00002 -0.00106 0.00025 -0.00081 -2.26740 D13 0.88391 -0.00001 -0.00095 0.00055 -0.00040 0.88351 D14 -0.20097 0.00000 -0.00114 0.00042 -0.00073 -0.20170 D15 2.94953 0.00000 -0.00104 0.00072 -0.00032 2.94921 D16 1.90941 0.00002 -0.00071 0.00097 0.00026 1.90967 D17 -1.22299 0.00002 -0.00064 0.00097 0.00033 -1.22265 D18 -0.20150 0.00000 -0.00091 0.00070 -0.00021 -0.20170 D19 2.94929 0.00000 -0.00084 0.00070 -0.00014 2.94916 D20 -2.26718 -0.00002 -0.00084 0.00058 -0.00026 -2.26745 D21 0.88361 -0.00002 -0.00077 0.00058 -0.00019 0.88341 D22 -3.12801 -0.00001 -0.00035 0.00036 0.00001 -3.12800 D23 0.01639 0.00004 0.00054 0.00063 0.00117 0.01756 D24 0.00438 -0.00002 -0.00047 0.00005 -0.00041 0.00397 D25 -3.13440 0.00004 0.00043 0.00032 0.00075 -3.13365 D26 -3.12771 -0.00002 -0.00034 0.00004 -0.00031 -3.12802 D27 0.01665 0.00004 0.00057 0.00036 0.00093 0.01758 D28 0.00438 -0.00002 -0.00042 0.00004 -0.00038 0.00400 D29 -3.13444 0.00004 0.00049 0.00037 0.00086 -3.13358 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.002581 0.001800 NO RMS Displacement 0.000912 0.001200 YES Predicted change in Energy=-2.297601D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.038014 1.608338 -0.006606 2 6 0 0.531928 0.161495 0.011447 3 1 0 -0.160669 1.913465 -1.040796 4 1 0 0.683784 2.273590 0.454752 5 1 0 1.515212 0.167977 -0.446275 6 1 0 0.646507 -0.146843 1.045609 7 6 0 -1.357225 1.716235 0.719879 8 6 0 -1.523778 2.328643 1.873195 9 1 0 -2.198511 1.244548 0.243610 10 1 0 -2.479545 2.370049 2.360063 11 1 0 -0.710933 2.818135 2.377984 12 6 0 -0.356561 -0.816043 -0.719821 13 6 0 -0.056409 -1.375722 -1.872901 14 1 0 -1.295243 -1.045643 -0.247342 15 1 0 -0.725312 -2.057135 -2.363298 16 1 0 0.873761 -1.178534 -2.373932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555157 0.000000 3 H 1.085217 2.157847 0.000000 4 H 1.084621 2.163452 1.754837 0.000000 5 H 2.163438 1.084620 2.491739 2.436540 0.000000 6 H 2.157867 1.085216 3.041298 2.491787 1.754845 7 C 1.509880 2.547153 2.137901 2.132289 3.465244 8 C 2.501996 3.519739 3.243730 2.624565 4.391342 9 H 2.205152 2.946557 2.499990 3.067757 3.927682 10 H 3.484593 4.411652 4.141436 3.694071 5.355626 11 H 2.757298 3.768677 3.579004 2.437331 4.467157 12 C 2.547111 1.509883 2.755288 3.465223 2.132290 13 C 3.519661 2.501988 3.394410 4.391279 2.624550 14 H 2.946556 2.205155 3.266978 3.927695 3.067753 15 H 4.411584 3.484593 4.222973 5.355570 3.694056 16 H 3.768585 2.757275 3.522465 4.467069 2.437297 6 7 8 9 10 6 H 0.000000 7 C 2.755377 0.000000 8 C 3.394565 1.316405 0.000000 9 H 3.267002 1.075678 2.070284 0.000000 10 H 4.223119 2.092194 1.073426 2.413526 0.000000 11 H 3.522635 2.093129 1.074771 3.040496 1.824579 12 C 2.137924 3.080015 4.239715 2.926946 4.913647 13 C 3.243754 4.239673 5.468887 3.991746 6.149827 14 H 2.499991 2.926999 3.991830 2.510359 4.457362 15 H 4.141467 4.913615 6.149835 4.457285 6.707267 16 H 3.579008 4.788388 6.007211 4.707623 6.800575 11 12 13 14 15 11 H 0.000000 12 C 4.788447 0.000000 13 C 6.007234 1.316406 0.000000 14 H 4.707710 1.075675 2.070291 0.000000 15 H 6.800604 2.092200 1.073426 2.413547 0.000000 16 H 6.408223 2.093126 1.074771 3.040498 1.824578 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.597699 0.747914 0.497353 2 6 0 -0.597731 0.747962 -0.497363 3 1 0 0.200690 0.743516 1.507333 4 1 0 1.162533 1.664242 0.364278 5 1 0 -1.162569 1.664267 -0.364164 6 1 0 -0.200751 0.743669 -1.507354 7 6 0 1.510517 -0.438476 0.299910 8 6 0 2.727342 -0.366640 -0.197180 9 1 0 1.110082 -1.395065 0.585691 10 1 0 3.337257 -1.239732 -0.331190 11 1 0 3.166734 0.570072 -0.488105 12 6 0 -1.510518 -0.438461 -0.299960 13 6 0 -2.727304 -0.366668 0.197234 14 1 0 -1.110112 -1.395011 -0.585905 15 1 0 -3.337222 -1.239764 0.331204 16 1 0 -3.166674 0.570025 0.488253 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9327652 1.6565805 1.5528083 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4693467672 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.691530331 A.U. after 8 cycles Convg = 0.3860D-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 -0.000027072 0.000051329 -0.000030028 2 6 0.000005729 -0.000051179 0.000026454 3 1 0.000001097 0.000005857 -0.000007999 4 1 -0.000002663 -0.000000183 0.000003110 5 1 -0.000000887 -0.000002600 -0.000002063 6 1 0.000003640 -0.000004192 0.000008040 7 6 0.000015362 -0.000019698 0.000001844 8 6 -0.000001602 0.000010118 0.000002814 9 1 0.000000190 -0.000003024 -0.000002997 10 1 -0.000003622 -0.000003981 0.000003092 11 1 0.000005092 0.000001449 0.000003928 12 6 0.000006359 0.000017164 0.000001540 13 6 0.000005717 -0.000010289 -0.000000908 14 1 -0.000004917 0.000004072 0.000001386 15 1 -0.000006090 0.000001215 -0.000003001 16 1 0.000003668 0.000003944 -0.000005211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051329 RMS 0.000013926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000044102 RMS 0.000010091 Search for a local minimum. Step number 20 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 15 16 17 18 19 20 DE= -1.97D-07 DEPred=-2.30D-07 R= 8.56D-01 Trust test= 8.56D-01 RLast= 4.98D-03 DXMaxT set to 2.43D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 1 1 0 0 Eigenvalues --- 0.00211 0.00235 0.00351 0.01420 0.02005 Eigenvalues --- 0.03065 0.03070 0.03229 0.04158 0.05148 Eigenvalues --- 0.05313 0.05340 0.05517 0.08247 0.09162 Eigenvalues --- 0.12752 0.12977 0.14167 0.15956 0.16000 Eigenvalues --- 0.16000 0.16000 0.16012 0.21281 0.21971 Eigenvalues --- 0.22006 0.26561 0.28111 0.28522 0.31346 Eigenvalues --- 0.31350 0.31411 0.32739 0.33552 0.33874 Eigenvalues --- 0.33875 0.33875 0.34158 0.34947 0.37106 Eigenvalues --- 0.60481 0.64569 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-1.41893050D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.00016 0.00773 -0.01308 0.00126 0.00393 Iteration 1 RMS(Cart)= 0.00042354 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93882 0.00004 0.00000 0.00016 0.00016 2.93898 R2 2.05076 0.00001 0.00000 0.00001 0.00000 2.05077 R3 2.04964 0.00000 0.00000 -0.00001 -0.00001 2.04963 R4 2.85326 -0.00001 0.00002 -0.00005 -0.00003 2.85323 R5 2.04963 0.00000 0.00000 -0.00001 -0.00001 2.04963 R6 2.05076 0.00001 0.00000 0.00001 0.00001 2.05077 R7 2.85327 -0.00001 0.00001 -0.00005 -0.00003 2.85323 R8 2.48765 0.00001 0.00000 0.00002 0.00001 2.48766 R9 2.03274 0.00000 0.00000 0.00001 0.00000 2.03274 R10 2.02848 0.00000 0.00000 0.00001 0.00001 2.02849 R11 2.03102 0.00001 0.00000 0.00001 0.00001 2.03103 R12 2.48765 0.00001 0.00000 0.00001 0.00001 2.48766 R13 2.03273 0.00000 0.00000 0.00001 0.00001 2.03274 R14 2.02848 0.00000 0.00000 0.00001 0.00001 2.02849 R15 2.03102 0.00001 0.00000 0.00001 0.00001 2.03103 A1 1.89027 0.00001 0.00002 0.00002 0.00004 1.89031 A2 1.89843 0.00001 0.00003 -0.00001 0.00002 1.89845 A3 1.96179 -0.00004 -0.00005 -0.00013 -0.00018 1.96161 A4 1.88402 -0.00001 0.00002 0.00002 0.00004 1.88406 A5 1.91738 0.00002 0.00000 0.00012 0.00012 1.91750 A6 1.91023 0.00001 -0.00001 -0.00002 -0.00003 1.91019 A7 1.89841 0.00001 0.00003 0.00000 0.00004 1.89845 A8 1.89030 0.00001 0.00001 0.00000 0.00001 1.89031 A9 1.96173 -0.00003 -0.00005 -0.00008 -0.00013 1.96161 A10 1.88403 0.00000 0.00002 0.00001 0.00003 1.88406 A11 1.91023 0.00000 -0.00001 -0.00002 -0.00003 1.91020 A12 1.91741 0.00001 0.00000 0.00009 0.00008 1.91749 A13 2.17163 0.00000 -0.00002 0.00002 0.00000 2.17163 A14 2.02524 0.00000 0.00001 -0.00001 0.00000 2.02524 A15 2.08628 0.00000 0.00002 -0.00001 0.00000 2.08628 A16 2.12701 0.00000 0.00001 -0.00002 -0.00001 2.12699 A17 2.12665 0.00000 0.00000 0.00000 0.00000 2.12665 A18 2.02952 0.00000 0.00000 0.00002 0.00001 2.02953 A19 2.17161 0.00000 -0.00002 0.00004 0.00002 2.17163 A20 2.02524 0.00000 0.00000 -0.00001 -0.00001 2.02523 A21 2.08629 0.00000 0.00002 -0.00002 -0.00001 2.08628 A22 2.12701 0.00000 0.00001 -0.00003 -0.00002 2.12699 A23 2.12665 0.00000 0.00000 0.00001 0.00001 2.12665 A24 2.02952 0.00000 0.00000 0.00002 0.00002 2.02953 D1 1.10659 0.00000 -0.00007 0.00058 0.00051 1.10710 D2 -3.13316 0.00000 -0.00002 0.00060 0.00057 -3.13258 D3 -1.01155 0.00001 -0.00005 0.00065 0.00061 -1.01094 D4 -0.93681 -0.00001 -0.00012 0.00055 0.00043 -0.93639 D5 1.10662 0.00000 -0.00008 0.00057 0.00049 1.10711 D6 -3.05496 0.00000 -0.00010 0.00062 0.00052 -3.05443 D7 -3.05501 0.00000 -0.00009 0.00066 0.00057 -3.05443 D8 -1.01157 0.00001 -0.00004 0.00068 0.00063 -1.01094 D9 1.11003 0.00001 -0.00007 0.00074 0.00067 1.11070 D10 1.90974 0.00000 -0.00030 0.00021 -0.00010 1.90964 D11 -1.22254 0.00000 -0.00022 0.00020 -0.00002 -1.22256 D12 -2.26740 0.00000 -0.00032 0.00023 -0.00008 -2.26749 D13 0.88351 0.00000 -0.00023 0.00023 0.00000 0.88350 D14 -0.20170 0.00000 -0.00029 0.00031 0.00002 -0.20168 D15 2.94921 0.00001 -0.00021 0.00031 0.00010 2.94931 D16 1.90967 0.00000 -0.00024 0.00021 -0.00003 1.90964 D17 -1.22265 0.00000 -0.00016 0.00031 0.00015 -1.22250 D18 -0.20170 0.00000 -0.00024 0.00027 0.00003 -0.20167 D19 2.94916 0.00000 -0.00016 0.00037 0.00021 2.94937 D20 -2.26745 0.00000 -0.00026 0.00022 -0.00004 -2.26748 D21 0.88341 0.00000 -0.00018 0.00032 0.00014 0.88356 D22 -3.12800 0.00000 0.00009 0.00005 0.00013 -3.12787 D23 0.01756 0.00000 0.00007 0.00002 0.00009 0.01765 D24 0.00397 0.00000 0.00000 0.00005 0.00005 0.00402 D25 -3.13365 0.00000 -0.00002 0.00003 0.00001 -3.13364 D26 -3.12802 0.00001 0.00008 0.00012 0.00020 -3.12782 D27 0.01758 0.00000 0.00006 0.00001 0.00008 0.01766 D28 0.00400 0.00000 -0.00001 0.00002 0.00001 0.00401 D29 -3.13358 0.00000 -0.00002 -0.00009 -0.00011 -3.13369 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001053 0.001800 YES RMS Displacement 0.000424 0.001200 YES Predicted change in Energy=-2.017119D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5552 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0852 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0846 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5099 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0846 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0852 -DE/DX = 0.0 ! ! R7 R(2,12) 1.5099 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3164 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0757 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0734 -DE/DX = 0.0 ! ! R11 R(8,11) 1.0748 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3164 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0757 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0748 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.3045 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.772 -DE/DX = 0.0 ! ! A3 A(2,1,7) 112.402 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.9462 -DE/DX = 0.0 ! ! A5 A(3,1,7) 109.8578 -DE/DX = 0.0 ! ! A6 A(4,1,7) 109.448 -DE/DX = 0.0 ! ! A7 A(1,2,5) 108.771 -DE/DX = 0.0 ! ! A8 A(1,2,6) 108.3061 -DE/DX = 0.0 ! ! A9 A(1,2,12) 112.399 -DE/DX = 0.0 ! ! A10 A(5,2,6) 107.9471 -DE/DX = 0.0 ! ! A11 A(5,2,12) 109.4479 -DE/DX = 0.0 ! ! A12 A(6,2,12) 109.8595 -DE/DX = 0.0 ! ! A13 A(1,7,8) 124.4253 -DE/DX = 0.0 ! ! A14 A(1,7,9) 116.0377 -DE/DX = 0.0 ! ! A15 A(8,7,9) 119.5349 -DE/DX = 0.0 ! ! A16 A(7,8,10) 121.8684 -DE/DX = 0.0 ! ! A17 A(7,8,11) 121.8483 -DE/DX = 0.0 ! ! A18 A(10,8,11) 116.2829 -DE/DX = 0.0 ! ! A19 A(2,12,13) 124.4244 -DE/DX = 0.0 ! ! A20 A(2,12,14) 116.0378 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.5357 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.8689 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.8479 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.2828 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 63.4032 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -179.5167 -DE/DX = 0.0 ! ! D3 D(3,1,2,12) -57.9575 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) -53.6755 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) 63.4046 -DE/DX = 0.0 ! ! D6 D(4,1,2,12) -175.0363 -DE/DX = 0.0 ! ! D7 D(7,1,2,5) -175.039 -DE/DX = 0.0 ! ! D8 D(7,1,2,6) -57.9589 -DE/DX = 0.0 ! ! D9 D(7,1,2,12) 63.6003 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) 109.4198 -DE/DX = 0.0 ! ! D11 D(2,1,7,9) -70.0464 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) -129.9126 -DE/DX = 0.0 ! ! D13 D(3,1,7,9) 50.6212 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) -11.5564 -DE/DX = 0.0 ! ! D15 D(4,1,7,9) 168.9774 -DE/DX = 0.0 ! ! D16 D(1,2,12,13) 109.4162 -DE/DX = 0.0 ! ! D17 D(1,2,12,14) -70.0529 -DE/DX = 0.0 ! ! D18 D(5,2,12,13) -11.5567 -DE/DX = 0.0 ! ! D19 D(5,2,12,14) 168.9742 -DE/DX = 0.0 ! ! D20 D(6,2,12,13) -129.915 -DE/DX = 0.0 ! ! D21 D(6,2,12,14) 50.6159 -DE/DX = 0.0 ! ! D22 D(1,7,8,10) -179.2214 -DE/DX = 0.0 ! ! D23 D(1,7,8,11) 1.0061 -DE/DX = 0.0 ! ! D24 D(9,7,8,10) 0.2274 -DE/DX = 0.0 ! ! D25 D(9,7,8,11) -179.5451 -DE/DX = 0.0 ! ! D26 D(2,12,13,15) -179.2225 -DE/DX = 0.0 ! ! D27 D(2,12,13,16) 1.0075 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) 0.2293 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) -179.5408 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.038014 1.608338 -0.006606 2 6 0 0.531928 0.161495 0.011447 3 1 0 -0.160669 1.913465 -1.040796 4 1 0 0.683784 2.273590 0.454752 5 1 0 1.515212 0.167977 -0.446275 6 1 0 0.646507 -0.146843 1.045609 7 6 0 -1.357225 1.716235 0.719879 8 6 0 -1.523778 2.328643 1.873195 9 1 0 -2.198511 1.244548 0.243610 10 1 0 -2.479545 2.370049 2.360063 11 1 0 -0.710933 2.818135 2.377984 12 6 0 -0.356561 -0.816043 -0.719821 13 6 0 -0.056409 -1.375722 -1.872901 14 1 0 -1.295243 -1.045643 -0.247342 15 1 0 -0.725312 -2.057135 -2.363298 16 1 0 0.873761 -1.178534 -2.373932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555157 0.000000 3 H 1.085217 2.157847 0.000000 4 H 1.084621 2.163452 1.754837 0.000000 5 H 2.163438 1.084620 2.491739 2.436540 0.000000 6 H 2.157867 1.085216 3.041298 2.491787 1.754845 7 C 1.509880 2.547153 2.137901 2.132289 3.465244 8 C 2.501996 3.519739 3.243730 2.624565 4.391342 9 H 2.205152 2.946557 2.499990 3.067757 3.927682 10 H 3.484593 4.411652 4.141436 3.694071 5.355626 11 H 2.757298 3.768677 3.579004 2.437331 4.467157 12 C 2.547111 1.509883 2.755288 3.465223 2.132290 13 C 3.519661 2.501988 3.394410 4.391279 2.624550 14 H 2.946556 2.205155 3.266978 3.927695 3.067753 15 H 4.411584 3.484593 4.222973 5.355570 3.694056 16 H 3.768585 2.757275 3.522465 4.467069 2.437297 6 7 8 9 10 6 H 0.000000 7 C 2.755377 0.000000 8 C 3.394565 1.316405 0.000000 9 H 3.267002 1.075678 2.070284 0.000000 10 H 4.223119 2.092194 1.073426 2.413526 0.000000 11 H 3.522635 2.093129 1.074771 3.040496 1.824579 12 C 2.137924 3.080015 4.239715 2.926946 4.913647 13 C 3.243754 4.239673 5.468887 3.991746 6.149827 14 H 2.499991 2.926999 3.991830 2.510359 4.457362 15 H 4.141467 4.913615 6.149835 4.457285 6.707267 16 H 3.579008 4.788388 6.007211 4.707623 6.800575 11 12 13 14 15 11 H 0.000000 12 C 4.788447 0.000000 13 C 6.007234 1.316406 0.000000 14 H 4.707710 1.075675 2.070291 0.000000 15 H 6.800604 2.092200 1.073426 2.413547 0.000000 16 H 6.408223 2.093126 1.074771 3.040498 1.824578 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.597699 0.747914 0.497353 2 6 0 -0.597731 0.747962 -0.497363 3 1 0 0.200690 0.743516 1.507333 4 1 0 1.162533 1.664242 0.364278 5 1 0 -1.162569 1.664267 -0.364164 6 1 0 -0.200751 0.743669 -1.507354 7 6 0 1.510517 -0.438476 0.299910 8 6 0 2.727342 -0.366640 -0.197180 9 1 0 1.110082 -1.395065 0.585691 10 1 0 3.337257 -1.239732 -0.331190 11 1 0 3.166734 0.570072 -0.488105 12 6 0 -1.510518 -0.438461 -0.299960 13 6 0 -2.727304 -0.366668 0.197234 14 1 0 -1.110112 -1.395011 -0.585905 15 1 0 -3.337222 -1.239764 0.331204 16 1 0 -3.166674 0.570025 0.488253 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9327652 1.6565805 1.5528083 ********************************************************************** 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 -- -11.17195 -11.17194 -11.16801 -11.16784 -11.15785 Alpha occ. eigenvalues -- -11.15785 -1.09951 -1.05163 -0.97620 -0.86652 Alpha occ. eigenvalues -- -0.77538 -0.73715 -0.65879 -0.64043 -0.61206 Alpha occ. eigenvalues -- -0.56498 -0.55842 -0.53465 -0.50900 -0.47432 Alpha occ. eigenvalues -- -0.45904 -0.37322 -0.35205 Alpha virt. eigenvalues -- 0.18514 0.18927 0.28328 0.29461 0.31107 Alpha virt. eigenvalues -- 0.32000 0.33533 0.34625 0.36231 0.37541 Alpha virt. eigenvalues -- 0.38046 0.39771 0.45094 0.49780 0.52817 Alpha virt. eigenvalues -- 0.58400 0.61657 0.85086 0.89117 0.94308 Alpha virt. eigenvalues -- 0.94644 0.98748 1.01040 1.02238 1.03412 Alpha virt. eigenvalues -- 1.09212 1.09391 1.11377 1.11963 1.13215 Alpha virt. eigenvalues -- 1.19804 1.20951 1.28285 1.30805 1.33161 Alpha virt. eigenvalues -- 1.34872 1.37783 1.39421 1.41405 1.43200 Alpha virt. eigenvalues -- 1.43665 1.45675 1.63143 1.64856 1.67815 Alpha virt. eigenvalues -- 1.72745 1.76912 1.99124 2.09011 2.35741 Alpha virt. eigenvalues -- 2.49765 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.452919 0.249640 0.382235 0.391616 -0.039405 -0.048041 2 C 0.249640 5.452909 -0.048045 -0.039403 0.391617 0.382236 3 H 0.382235 -0.048045 0.503079 -0.022057 -0.000597 0.003403 4 H 0.391616 -0.039403 -0.022057 0.496417 -0.002236 -0.000597 5 H -0.039405 0.391617 -0.000597 -0.002236 0.496415 -0.022056 6 H -0.048041 0.382236 0.003403 -0.000597 -0.022056 0.503071 7 C 0.269598 -0.089670 -0.046043 -0.050728 0.003776 -0.000135 8 C -0.081036 0.000620 0.001477 0.001128 -0.000035 0.001358 9 H -0.038317 -0.000599 -0.000703 0.002159 -0.000032 0.000241 10 H 0.002588 -0.000067 -0.000060 0.000060 0.000001 -0.000012 11 H -0.001878 0.000052 0.000056 0.002309 -0.000002 0.000085 12 C -0.089684 0.269601 -0.000135 0.003776 -0.050729 -0.046039 13 C 0.000620 -0.081039 0.001358 -0.000035 0.001128 0.001477 14 H -0.000599 -0.038316 0.000241 -0.000032 0.002159 -0.000703 15 H -0.000067 0.002588 -0.000012 0.000001 0.000060 -0.000060 16 H 0.000052 -0.001878 0.000085 -0.000002 0.002309 0.000056 7 8 9 10 11 12 1 C 0.269598 -0.081036 -0.038317 0.002588 -0.001878 -0.089684 2 C -0.089670 0.000620 -0.000599 -0.000067 0.000052 0.269601 3 H -0.046043 0.001477 -0.000703 -0.000060 0.000056 -0.000135 4 H -0.050728 0.001128 0.002159 0.000060 0.002309 0.003776 5 H 0.003776 -0.000035 -0.000032 0.000001 -0.000002 -0.050729 6 H -0.000135 0.001358 0.000241 -0.000012 0.000085 -0.046039 7 C 5.292883 0.541298 0.398319 -0.051307 -0.054867 0.000223 8 C 0.541298 5.196577 -0.041782 0.396484 0.399742 0.000114 9 H 0.398319 -0.041782 0.454045 -0.001997 0.002280 0.001728 10 H -0.051307 0.396484 -0.001997 0.466161 -0.021693 0.000002 11 H -0.054867 0.399742 0.002280 -0.021693 0.469889 0.000000 12 C 0.000223 0.000114 0.001728 0.000002 0.000000 5.292895 13 C 0.000114 0.000000 0.000110 0.000000 0.000000 0.541297 14 H 0.001727 0.000110 0.000273 -0.000002 0.000000 0.398319 15 H 0.000002 0.000000 -0.000002 0.000000 0.000000 -0.051305 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.054868 13 14 15 16 1 C 0.000620 -0.000599 -0.000067 0.000052 2 C -0.081039 -0.038316 0.002588 -0.001878 3 H 0.001358 0.000241 -0.000012 0.000085 4 H -0.000035 -0.000032 0.000001 -0.000002 5 H 0.001128 0.002159 0.000060 0.002309 6 H 0.001477 -0.000703 -0.000060 0.000056 7 C 0.000114 0.001727 0.000002 0.000000 8 C 0.000000 0.000110 0.000000 0.000000 9 H 0.000110 0.000273 -0.000002 0.000000 10 H 0.000000 -0.000002 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.541297 0.398319 -0.051305 -0.054868 13 C 5.196577 -0.041780 0.396483 0.399743 14 H -0.041780 0.454041 -0.001997 0.002280 15 H 0.396483 -0.001997 0.466160 -0.021693 16 H 0.399743 0.002280 -0.021693 0.469889 Mulliken atomic charges: 1 1 C -0.450242 2 C -0.450246 3 H 0.225719 4 H 0.217624 5 H 0.217627 6 H 0.225717 7 C -0.215191 8 C -0.416054 9 H 0.224276 10 H 0.209843 11 H 0.204028 12 C -0.215194 13 C -0.416053 14 H 0.224278 15 H 0.209843 16 H 0.204027 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006899 2 C -0.006903 7 C 0.009085 8 C -0.002184 12 C 0.009083 13 C -0.002182 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 815.8100 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1282 Z= -0.0001 Tot= 0.1282 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8386 YY= -36.5664 ZZ= -41.5230 XY= 0.0001 XZ= -2.1786 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1374 YY= 2.4096 ZZ= -2.5470 XY= 0.0001 XZ= -2.1786 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0006 YYY= -1.6806 ZZZ= -0.0004 XYY= 0.0000 XXY= -0.4947 XXZ= 0.0004 XZZ= -0.0005 YZZ= 1.2947 YYZ= -0.0003 XYZ= -0.7551 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -854.2860 YYYY= -147.3605 ZZZZ= -92.3641 XXXY= 0.0016 XXXZ= -35.2112 YYYX= 0.0002 YYYZ= 0.0009 ZZZX= -2.2373 ZZZY= 0.0001 XXYY= -156.3619 XXZZ= -180.3883 YYZZ= -42.7085 XXYZ= 0.0012 YYXZ= -1.9337 ZZXY= 0.0001 N-N= 2.164693467672D+02 E-N=-9.711259629738D+02 KE= 2.312817710895D+02 1|1|UNPC-CHWS-130|FOpt|RHF|3-21G|C6H10|HL1910|13-Mar-2013|0||# opt hf/ 3-21g geom=connectivity||Gauche_C2_2||0,1|C,-0.0380144476,1.6083383042 ,-0.0066055435|C,0.5319277551,0.1614954895,0.0114472051|H,-0.160669365 9,1.9134651954,-1.0407959547|H,0.6837837788,2.273590133,0.4547518354|H ,1.5152121906,0.1679772097,-0.4462747565|H,0.6465068498,-0.1468433545, 1.0456094716|C,-1.3572254759,1.7162345954,0.7198789094|C,-1.523778497, 2.3286429129,1.8731953291|H,-2.1985111602,1.2445478861,0.2436097809|H, -2.4795446068,2.3700491805,2.3600626912|H,-0.7109327617,2.8181346305,2 .3779839014|C,-0.3565612228,-0.8160426793,-0.719821436|C,-0.0564090225 ,-1.3757219229,-1.8729010655|H,-1.2952429487,-1.0456428341,-0.24734169 81|H,-0.7253115768,-2.0571349267,-2.3632977506|H,0.8737614116,-1.17853 44999,-2.3739322493||Version=EM64W-G09RevC.01|State=1-A|HF=-231.691530 3|RMSD=3.860e-009|RMSF=1.393e-005|Dipole=0.0469315,0.0184559,0.0001093 |Quadrupole=1.2466508,-1.7323145,0.4856637,1.3855725,-0.4770526,1.2180 103|PG=C01 [X(C6H10)]||@ SCIENCE IS A VERY HUMAN FORM OF KNOWLEDGE. WE ARE ALWAYS AT THE BRINK OF THE KNOWN, WE ALWAYS FEEL FORWARD FOR WHAT IS HOPED. EVERY JUDGEMENT IN SCIENCE STANDS ON THE EDGE OF ERROR, AND IS PERSONAL. SCIENCE IS A TRIBUTE TO WHAT WE CAN KNOW ALTHOUGH WE ARE FALLIBLE. -- J. BRONOWSKI Job cpu time: 0 days 0 hours 1 minutes 13.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 13 20:00:51 2013.